REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1egu_1_A DATA FIRST_RESID 171 DATA SEQUENCE KDTYTDRLDD WNGIIAGNQY YDSKNDQMAK LNQELEGKVA DSLSSISSQA DATA SEQUENCE DRIYLWEKFS NYKTSANLTA TYRKLEEMAK QVTNPSSRYY QDETVVRTVR DATA SEQUENCE DSMEWMHKHV YNSEKSIVGN WWDYEIGTPR AINNTLSLMK EYFSDEEIKK DATA SEQUENCE YTDVIEKFVP DPEHFRKTTD NPFKALGGNL VDMGRVKVIA GLLRKDDQEI DATA SEQUENCE SSTIRSIEQV FKLVDQGEGF YQDGSYIDHT NVAYTGAYGN VLIDGLSQLL DATA SEQUENCE PVIQKTKNPI DKDKMQTMYH WIDKSFAPLL VNGELMDMSR GRSISRANSE DATA SEQUENCE GHVAAVEVLR GIHRIADMSE GETKQRLQSL VKTIVQSDSY YDVFKNLKTY DATA SEQUENCE KDISLMQSLL SDAGVASVPR TSYLSAFNKM DKTAMYNAEK GFGFGLSLFS DATA SEQUENCE SRTLNYEHMN KENKRGWYTS DGMFYLYNGD LSHYSDGYWP TVNPYKMPGT DATA SEQUENCE TETDAKRADS DTGKVLPSAF VGTSKLDDAN ATATMDFTNW NQTLTAHKSW DATA SEQUENCE FMLKDKIAFL GSNIQNTSTD TAATTIDQRK LESSNPYKVY VNDKEASLTE DATA SEQUENCE QEKDYPETQS VFLESSDSKK NIGYFFFKKS SISMSKALQK GAWKDINEGQ DATA SEQUENCE SDKEVENEFL TISQAHKQNG DSYGYMLIPN VDRATFNQMI KELESSLIEN DATA SEQUENCE NETLQSVYDA KQGVWGIVKY DDSVSTISNQ FQVLKRGVYT IRKEGDEYKI DATA SEQUENCE AYYNPETQES APDQEVFKKX XQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 K HA 0.000 nan 4.320 nan 0.000 0.191 171 K C 0.000 176.644 176.600 0.073 0.000 0.988 171 K CA 0.000 56.320 56.287 0.056 0.000 0.838 171 K CB 0.000 32.540 32.500 0.067 0.000 1.064 172 D N -1.552 118.909 120.400 0.102 0.000 2.921 172 D HA 0.111 4.658 4.640 -0.154 0.000 0.329 172 D C 0.663 177.008 176.300 0.074 0.000 1.293 172 D CA 0.124 54.192 54.000 0.115 0.000 0.964 172 D CB 0.176 41.112 40.800 0.228 0.000 1.435 172 D HN 0.154 nan 8.370 nan 0.000 0.548 173 T N -2.708 111.834 114.554 -0.020 0.000 2.915 173 T HA -0.132 4.126 4.350 -0.154 0.000 0.269 173 T C 1.551 176.160 174.700 -0.151 0.000 1.071 173 T CA 1.128 63.145 62.100 -0.138 0.000 1.132 173 T CB -0.792 67.914 68.868 -0.271 0.000 0.878 173 T HN 0.421 nan 8.240 nan 0.000 0.479 174 Y N 2.220 122.529 120.300 0.014 0.000 2.200 174 Y HA 0.048 4.504 4.550 -0.157 0.000 0.290 174 Y C 2.072 177.988 175.900 0.026 0.000 1.137 174 Y CA 0.759 58.867 58.100 0.012 0.000 1.163 174 Y CB -0.860 37.603 38.460 0.005 0.000 0.988 174 Y HN 0.116 nan 8.280 nan 0.000 0.518 175 T N 1.139 115.817 114.554 0.207 0.000 4.058 175 T HA 0.110 4.368 4.350 -0.154 0.000 0.252 175 T C -0.357 174.398 174.700 0.092 0.000 1.264 175 T CA 0.336 62.517 62.100 0.135 0.000 1.094 175 T CB -0.325 68.612 68.868 0.116 0.000 1.316 175 T HN 0.295 nan 8.240 nan 0.000 0.872 176 D N -0.203 120.245 120.400 0.081 0.000 1.769 176 D HA 0.064 4.611 4.640 -0.154 0.000 0.521 176 D C 1.913 178.254 176.300 0.069 0.000 0.976 176 D CA -0.258 53.775 54.000 0.056 0.000 1.053 176 D CB 0.373 41.185 40.800 0.020 0.000 1.746 176 D HN -0.005 nan 8.370 nan 0.000 0.532 177 R N 0.773 121.311 120.500 0.063 0.000 2.093 177 R HA 0.183 4.430 4.340 -0.154 0.000 0.224 177 R C 2.198 178.586 176.300 0.147 0.000 1.101 177 R CA 0.445 56.592 56.100 0.078 0.000 0.979 177 R CB -0.374 29.943 30.300 0.028 0.000 0.877 177 R HN 0.269 nan 8.270 nan 0.000 0.441 178 L N 0.771 122.084 121.223 0.149 0.000 2.201 178 L HA -0.152 4.095 4.340 -0.154 0.000 0.212 178 L C 1.743 178.754 176.870 0.234 0.000 1.105 178 L CA 0.997 55.964 54.840 0.211 0.000 0.775 178 L CB -0.339 41.822 42.059 0.169 0.000 0.913 178 L HN 0.040 nan 8.230 nan 0.000 0.440 179 D N 0.074 120.571 120.400 0.163 0.000 2.097 179 D HA -0.164 4.383 4.640 -0.154 0.000 0.197 179 D C 1.768 178.152 176.300 0.141 0.000 0.984 179 D CA 1.129 55.207 54.000 0.128 0.000 0.826 179 D CB -0.072 40.781 40.800 0.087 0.000 0.973 179 D HN 0.242 nan 8.370 nan 0.000 0.460 180 D N -0.253 120.243 120.400 0.160 0.000 2.144 180 D HA -0.151 4.397 4.640 -0.154 0.000 0.199 180 D C 1.896 178.338 176.300 0.236 0.000 0.984 180 D CA 0.415 54.519 54.000 0.173 0.000 0.834 180 D CB -0.444 40.453 40.800 0.163 0.000 0.955 180 D HN 0.427 nan 8.370 nan 0.000 0.465 181 W N 1.691 123.028 121.300 0.062 0.000 2.358 181 W HA -0.182 4.381 4.660 -0.161 0.000 0.303 181 W C 1.418 177.976 176.519 0.065 0.000 1.208 181 W CA 0.698 58.079 57.345 0.060 0.000 1.274 181 W CB -0.010 29.482 29.460 0.053 0.000 1.138 181 W HN -0.068 nan 8.180 nan 0.000 0.515 182 N N 0.447 119.206 118.700 0.099 0.000 2.223 182 N HA -0.114 4.533 4.740 -0.154 0.000 0.185 182 N C 1.875 177.369 175.510 -0.027 0.000 1.016 182 N CA 1.819 54.862 53.050 -0.012 0.000 0.863 182 N CB -1.222 37.311 38.487 0.077 0.000 0.983 182 N HN 0.264 nan 8.380 nan 0.000 0.429 183 G N 0.139 108.964 108.800 0.041 0.000 2.484 183 G HA2 -0.079 3.789 3.960 -0.154 0.000 0.218 183 G HA3 -0.079 3.789 3.960 -0.154 0.000 0.218 183 G C 1.578 176.559 174.900 0.136 0.000 1.130 183 G CA 0.211 45.383 45.100 0.121 0.000 0.784 183 G HN 0.265 nan 8.290 nan 0.000 0.543 184 I N 0.669 121.219 120.570 -0.035 0.000 2.494 184 I HA 0.093 4.170 4.170 -0.154 0.000 0.250 184 I C 2.426 178.371 176.117 -0.286 0.000 1.112 184 I CA 0.516 61.734 61.300 -0.137 0.000 1.438 184 I CB 0.035 37.936 38.000 -0.166 0.000 1.111 184 I HN 0.257 nan 8.210 nan 0.000 0.431 185 I N -2.036 118.243 120.570 -0.484 0.000 3.419 185 I HA 0.255 4.332 4.170 -0.154 0.000 0.286 185 I C 1.823 177.777 176.117 -0.271 0.000 1.268 185 I CA 0.911 61.928 61.300 -0.472 0.000 1.414 185 I CB -0.033 37.536 38.000 -0.719 0.000 1.074 185 I HN 0.044 nan 8.210 nan 0.000 0.457 186 A N 1.044 123.755 122.820 -0.182 0.000 1.786 186 A HA 0.569 4.796 4.320 -0.154 0.000 0.208 186 A C 1.778 179.348 177.584 -0.023 0.000 1.787 186 A CA 0.596 52.557 52.037 -0.127 0.000 1.125 186 A CB -0.372 18.595 19.000 -0.055 0.000 1.082 186 A HN 0.733 nan 8.150 nan 0.000 0.534 187 G N 0.829 109.698 108.800 0.115 0.000 2.225 187 G HA2 -0.264 3.603 3.960 -0.154 0.000 0.264 187 G HA3 -0.264 3.603 3.960 -0.154 0.000 0.264 187 G C 0.410 175.568 174.900 0.431 0.000 1.060 187 G CA 0.626 45.934 45.100 0.346 0.000 0.833 187 G HN 0.353 nan 8.290 nan 0.000 0.498 188 N N 0.325 119.188 118.700 0.271 0.000 2.205 188 N HA -0.119 4.528 4.740 -0.154 0.000 0.186 188 N C 2.493 178.051 175.510 0.081 0.000 1.015 188 N CA 1.663 54.858 53.050 0.242 0.000 0.862 188 N CB -0.216 38.353 38.487 0.137 0.000 0.986 188 N HN 0.949 nan 8.380 nan 0.000 0.429 189 Q N -0.599 119.145 119.800 -0.094 0.000 2.291 189 Q HA -0.135 4.113 4.340 -0.154 0.000 0.206 189 Q C 0.621 176.460 176.000 -0.267 0.000 0.976 189 Q CA 1.223 56.873 55.803 -0.254 0.000 0.875 189 Q CB -0.331 28.142 28.738 -0.441 0.000 0.927 189 Q HN 0.437 nan 8.270 nan 0.000 0.450 190 Y N -0.980 119.376 120.300 0.093 0.000 2.457 190 Y HA 0.175 4.635 4.550 -0.150 0.000 0.263 190 Y C 0.268 176.153 175.900 -0.025 0.000 1.164 190 Y CA -1.083 57.048 58.100 0.051 0.000 1.274 190 Y CB -0.232 38.283 38.460 0.091 0.000 1.097 190 Y HN 0.113 nan 8.280 nan 0.000 0.523 191 Y N 2.473 122.708 120.300 -0.108 0.000 2.702 191 Y HA 0.186 4.644 4.550 -0.153 0.000 0.336 191 Y C -0.115 175.645 175.900 -0.234 0.000 1.235 191 Y CA -0.128 57.730 58.100 -0.404 0.000 1.492 191 Y CB 0.427 38.548 38.460 -0.566 0.000 1.308 191 Y HN 0.085 nan 8.280 nan 0.000 0.589 192 D N 2.847 122.577 120.400 -1.116 0.000 2.616 192 D HA 0.120 4.667 4.640 -0.154 0.000 0.238 192 D C 0.225 175.935 176.300 -0.983 0.000 1.354 192 D CA 0.020 53.583 54.000 -0.728 0.000 0.970 192 D CB 1.087 41.657 40.800 -0.384 0.000 1.369 192 D HN 0.539 nan 8.370 nan 0.000 0.585 193 S N 3.190 118.480 115.700 -0.684 0.000 2.442 193 S HA -0.142 4.235 4.470 -0.154 0.000 0.236 193 S C 1.342 175.799 174.600 -0.238 0.000 1.007 193 S CA 0.662 58.645 58.200 -0.360 0.000 0.965 193 S CB -0.067 63.107 63.200 -0.044 0.000 0.773 193 S HN 0.486 nan 8.310 nan 0.000 0.504 194 K N 1.321 121.583 120.400 -0.230 0.000 2.459 194 K HA 0.155 4.382 4.320 -0.154 0.000 0.193 194 K C 0.407 176.904 176.600 -0.171 0.000 1.030 194 K CA -0.035 56.157 56.287 -0.158 0.000 1.026 194 K CB -0.094 32.332 32.500 -0.125 0.000 0.809 194 K HN 0.283 nan 8.250 nan 0.000 0.504 195 N N 2.013 120.568 118.700 -0.242 0.000 2.415 195 N HA -0.046 4.602 4.740 -0.154 0.000 0.246 195 N C 0.024 175.421 175.510 -0.189 0.000 1.078 195 N CA 0.288 53.208 53.050 -0.217 0.000 0.942 195 N CB 1.222 39.553 38.487 -0.259 0.000 1.140 195 N HN -0.021 nan 8.380 nan 0.000 0.501 196 D N 2.180 122.485 120.400 -0.158 0.000 2.160 196 D HA -0.220 4.327 4.640 -0.154 0.000 0.189 196 D C 1.405 177.621 176.300 -0.141 0.000 1.003 196 D CA 1.727 55.643 54.000 -0.140 0.000 0.846 196 D CB 0.415 41.125 40.800 -0.150 0.000 0.949 196 D HN 0.556 nan 8.370 nan 0.000 0.446 197 Q N -0.646 119.024 119.800 -0.218 0.000 2.084 197 Q HA -0.105 4.143 4.340 -0.154 0.000 0.202 197 Q C 2.451 178.438 176.000 -0.022 0.000 0.978 197 Q CA 0.941 56.613 55.803 -0.218 0.000 0.844 197 Q CB -0.392 28.037 28.738 -0.515 0.000 0.898 197 Q HN 0.505 nan 8.270 nan 0.000 0.426 198 M N -0.163 119.435 119.600 -0.004 0.000 2.086 198 M HA -0.121 4.267 4.480 -0.154 0.000 0.261 198 M C 2.262 178.725 176.300 0.271 0.000 1.067 198 M CA 1.547 56.940 55.300 0.155 0.000 1.116 198 M CB -0.471 32.040 32.600 -0.148 0.000 1.348 198 M HN 0.161 nan 8.290 nan 0.000 0.407 199 A N 0.246 123.121 122.820 0.091 0.000 1.972 199 A HA -0.207 4.021 4.320 -0.154 0.000 0.219 199 A C 2.133 179.810 177.584 0.155 0.000 1.169 199 A CA 1.903 54.046 52.037 0.177 0.000 0.635 199 A CB -0.626 18.399 19.000 0.043 0.000 0.810 199 A HN 0.448 nan 8.150 nan 0.000 0.446 200 K N -0.828 119.631 120.400 0.098 0.000 2.026 200 K HA -0.124 4.104 4.320 -0.154 0.000 0.208 200 K C 1.904 178.569 176.600 0.109 0.000 1.048 200 K CA 1.526 57.855 56.287 0.072 0.000 0.929 200 K CB -0.274 32.241 32.500 0.025 0.000 0.713 200 K HN 0.367 nan 8.250 nan 0.000 0.439 201 L N 1.918 123.243 121.223 0.170 0.000 2.056 201 L HA -0.157 4.091 4.340 -0.154 0.000 0.207 201 L C 1.919 178.899 176.870 0.183 0.000 1.078 201 L CA 1.772 56.709 54.840 0.163 0.000 0.749 201 L CB -0.859 41.309 42.059 0.182 0.000 0.901 201 L HN 0.315 nan 8.230 nan 0.000 0.433 202 N N -0.809 118.070 118.700 0.298 0.000 2.120 202 N HA -0.291 4.356 4.740 -0.154 0.000 0.188 202 N C 1.937 177.504 175.510 0.096 0.000 1.024 202 N CA 1.598 54.762 53.050 0.190 0.000 0.852 202 N CB -0.132 38.402 38.487 0.078 0.000 1.003 202 N HN 0.640 nan 8.380 nan 0.000 0.424 203 Q N 0.784 120.643 119.800 0.097 0.000 2.170 203 Q HA -0.192 4.056 4.340 -0.154 0.000 0.203 203 Q C 1.891 177.925 176.000 0.056 0.000 0.976 203 Q CA 1.388 57.228 55.803 0.062 0.000 0.858 203 Q CB -0.061 28.709 28.738 0.053 0.000 0.907 203 Q HN 0.501 nan 8.270 nan 0.000 0.433 204 E N 0.053 120.287 120.200 0.057 0.000 2.072 204 E HA -0.176 4.081 4.350 -0.154 0.000 0.191 204 E C 2.015 178.636 176.600 0.035 0.000 0.985 204 E CA 0.782 57.205 56.400 0.038 0.000 0.801 204 E CB -0.081 29.637 29.700 0.031 0.000 0.750 204 E HN 0.421 nan 8.360 nan 0.000 0.452 205 L N 0.837 122.086 121.223 0.043 0.000 2.156 205 L HA -0.110 4.138 4.340 -0.154 0.000 0.208 205 L C 2.600 179.517 176.870 0.078 0.000 1.095 205 L CA 0.721 55.583 54.840 0.037 0.000 0.770 205 L CB -0.281 41.798 42.059 0.033 0.000 0.914 205 L HN 0.127 nan 8.230 nan 0.000 0.439 206 E N 0.321 120.583 120.200 0.105 0.000 2.051 206 E HA -0.174 4.083 4.350 -0.154 0.000 0.192 206 E C 2.184 178.893 176.600 0.181 0.000 0.991 206 E CA 1.487 57.995 56.400 0.180 0.000 0.799 206 E CB -0.395 29.359 29.700 0.090 0.000 0.748 206 E HN 0.506 nan 8.360 nan 0.000 0.449 207 G N 1.313 110.172 108.800 0.097 0.000 2.422 207 G HA2 -0.253 3.614 3.960 -0.154 0.000 0.218 207 G HA3 -0.253 3.614 3.960 -0.154 0.000 0.218 207 G C 1.641 176.572 174.900 0.052 0.000 1.140 207 G CA 0.682 45.826 45.100 0.073 0.000 0.775 207 G HN 0.211 nan 8.290 nan 0.000 0.545 208 K N -0.155 120.262 120.400 0.030 0.000 2.031 208 K HA 0.041 4.268 4.320 -0.154 0.000 0.205 208 K C 2.572 179.152 176.600 -0.033 0.000 1.049 208 K CA 0.887 57.166 56.287 -0.015 0.000 0.939 208 K CB -0.233 32.246 32.500 -0.035 0.000 0.717 208 K HN 0.173 nan 8.250 nan 0.000 0.438 209 V N 1.419 121.317 119.914 -0.027 0.000 2.343 209 V HA -0.249 3.778 4.120 -0.154 0.000 0.247 209 V C 2.305 178.328 176.094 -0.119 0.000 1.051 209 V CA 2.008 64.231 62.300 -0.128 0.000 1.036 209 V CB -0.637 31.030 31.823 -0.260 0.000 0.654 209 V HN 0.358 nan 8.190 nan 0.000 0.451 210 A N 0.061 122.903 122.820 0.037 0.000 1.877 210 A HA -0.262 3.965 4.320 -0.154 0.000 0.216 210 A C 1.995 179.620 177.584 0.070 0.000 1.186 210 A CA 2.117 54.226 52.037 0.120 0.000 0.620 210 A CB -0.675 18.447 19.000 0.203 0.000 0.822 210 A HN 0.530 nan 8.150 nan 0.000 0.443 211 D N -0.100 120.331 120.400 0.050 0.000 2.123 211 D HA -0.085 4.462 4.640 -0.154 0.000 0.196 211 D C 2.343 178.693 176.300 0.084 0.000 0.992 211 D CA 1.611 55.639 54.000 0.047 0.000 0.833 211 D CB -0.411 40.396 40.800 0.012 0.000 0.954 211 D HN 0.391 nan 8.370 nan 0.000 0.455 212 S N 0.335 116.068 115.700 0.054 0.000 2.343 212 S HA -0.073 4.304 4.470 -0.154 0.000 0.219 212 S C 2.227 177.049 174.600 0.370 0.000 1.033 212 S CA 0.557 58.865 58.200 0.180 0.000 1.014 212 S CB -0.386 62.808 63.200 -0.010 0.000 0.915 212 S HN 0.227 nan 8.310 nan 0.000 0.435 213 L N 1.645 122.960 121.223 0.152 0.000 2.127 213 L HA -0.137 4.110 4.340 -0.154 0.000 0.211 213 L C 2.698 179.617 176.870 0.081 0.000 1.089 213 L CA 1.475 56.364 54.840 0.082 0.000 0.757 213 L CB -0.596 41.440 42.059 -0.039 0.000 0.899 213 L HN 0.449 nan 8.230 nan 0.000 0.434 214 S N -1.382 114.377 115.700 0.099 0.000 2.446 214 S HA -0.081 4.296 4.470 -0.154 0.000 0.225 214 S C 1.967 176.620 174.600 0.088 0.000 1.016 214 S CA 0.709 58.955 58.200 0.076 0.000 0.943 214 S CB -0.030 63.212 63.200 0.070 0.000 0.786 214 S HN 0.479 nan 8.310 nan 0.000 0.508 215 S N 0.255 116.057 115.700 0.171 0.000 2.511 215 S HA 0.357 4.734 4.470 -0.154 0.000 0.214 215 S C 0.599 175.284 174.600 0.142 0.000 0.997 215 S CA -0.570 57.745 58.200 0.191 0.000 0.908 215 S CB -0.680 62.678 63.200 0.262 0.000 0.803 215 S HN 0.606 nan 8.310 nan 0.000 0.504 216 I N 3.421 124.037 120.570 0.076 0.000 2.710 216 I HA 0.070 4.147 4.170 -0.154 0.000 0.286 216 I C -0.485 175.406 176.117 -0.376 0.000 1.181 216 I CA -0.134 60.862 61.300 -0.506 0.000 1.430 216 I CB 0.835 38.539 38.000 -0.493 0.000 1.367 216 I HN 0.181 nan 8.210 nan 0.000 0.577 217 S N 5.770 121.185 115.700 -0.475 0.000 2.481 217 S HA -0.035 4.342 4.470 -0.154 0.000 0.282 217 S C 0.591 174.998 174.600 -0.322 0.000 1.243 217 S CA -0.303 57.698 58.200 -0.332 0.000 1.078 217 S CB 0.708 63.683 63.200 -0.375 0.000 0.916 217 S HN 0.691 nan 8.310 nan 0.000 0.495 218 S N 3.383 118.955 115.700 -0.214 0.000 3.811 218 S HA 0.083 4.460 4.470 -0.154 0.000 0.205 218 S C 0.332 174.835 174.600 -0.163 0.000 1.445 218 S CA -0.963 57.133 58.200 -0.173 0.000 1.097 218 S CB -0.577 62.555 63.200 -0.113 0.000 1.350 218 S HN 0.678 nan 8.310 nan 0.000 0.471 219 Q N 1.115 120.784 119.800 -0.218 0.000 2.373 219 Q HA 0.547 4.795 4.340 -0.154 0.000 0.255 219 Q C 0.133 176.059 176.000 -0.124 0.000 0.980 219 Q CA -0.212 55.477 55.803 -0.190 0.000 0.882 219 Q CB 0.684 29.260 28.738 -0.269 0.000 1.249 219 Q HN 0.332 nan 8.270 nan 0.000 0.438 220 A N 2.725 125.496 122.820 -0.083 0.000 3.135 220 A HA 0.224 4.451 4.320 -0.154 0.000 0.253 220 A C -0.670 176.904 177.584 -0.015 0.000 1.638 220 A CA -0.464 51.551 52.037 -0.037 0.000 1.295 220 A CB -0.754 18.228 19.000 -0.031 0.000 1.106 220 A HN 0.729 nan 8.150 nan 0.000 0.648 221 D N -0.202 120.194 120.400 -0.006 0.000 3.241 221 D HA -0.146 4.401 4.640 -0.154 0.000 0.248 221 D C 0.440 176.764 176.300 0.039 0.000 1.093 221 D CA 1.454 55.510 54.000 0.092 0.000 0.940 221 D CB -0.681 40.206 40.800 0.144 0.000 0.980 221 D HN 0.969 nan 8.370 nan 0.000 0.421 222 R N 0.440 120.896 120.500 -0.074 0.000 2.571 222 R HA 0.412 4.660 4.340 -0.154 0.000 0.259 222 R C 1.820 178.124 176.300 0.007 0.000 1.226 222 R CA -0.554 55.463 56.100 -0.139 0.000 1.157 222 R CB 0.311 30.407 30.300 -0.341 0.000 1.220 222 R HN 0.025 nan 8.270 nan 0.000 0.605 223 I N -0.959 119.567 120.570 -0.075 0.000 2.286 223 I HA -0.012 4.065 4.170 -0.154 0.000 0.245 223 I C 0.819 177.234 176.117 0.497 0.000 1.104 223 I CA 1.030 62.432 61.300 0.170 0.000 1.397 223 I CB -1.708 36.365 38.000 0.121 0.000 1.072 223 I HN 0.606 nan 8.210 nan 0.000 0.417 224 Y N -1.661 118.794 120.300 0.257 0.000 2.665 224 Y HA 0.667 5.123 4.550 -0.155 0.000 0.336 224 Y C 0.679 176.397 175.900 -0.303 0.000 1.085 224 Y CA -1.192 57.059 58.100 0.252 0.000 1.096 224 Y CB 0.831 39.401 38.460 0.184 0.000 1.301 224 Y HN -0.273 nan 8.280 nan 0.000 0.493 225 L N -0.484 120.719 121.223 -0.033 0.000 2.253 225 L HA 0.184 4.431 4.340 -0.154 0.000 0.205 225 L C -0.363 176.213 176.870 -0.490 0.000 1.078 225 L CA 0.516 55.025 54.840 -0.553 0.000 0.805 225 L CB 0.394 42.089 42.059 -0.608 0.000 0.963 225 L HN 0.511 nan 8.230 nan 0.000 0.459 226 W N 0.088 121.531 121.300 0.238 0.000 2.968 226 W HA 0.204 4.769 4.660 -0.158 0.000 0.337 226 W C 0.779 177.098 176.519 -0.333 0.000 1.060 226 W CA -0.733 56.656 57.345 0.073 0.000 1.240 226 W CB 1.426 30.966 29.460 0.134 0.000 1.370 226 W HN -0.077 nan 8.180 nan 0.000 0.459 227 E N 1.938 121.973 120.200 -0.275 0.000 2.085 227 E HA -0.225 4.032 4.350 -0.154 0.000 0.194 227 E C 1.610 177.868 176.600 -0.571 0.000 0.994 227 E CA 1.545 57.478 56.400 -0.778 0.000 0.801 227 E CB 0.371 29.912 29.700 -0.264 0.000 0.743 227 E HN 0.277 nan 8.360 nan 0.000 0.453 228 K N -0.639 119.466 120.400 -0.492 0.000 2.152 228 K HA -0.126 4.101 4.320 -0.154 0.000 0.206 228 K C 0.439 176.498 176.600 -0.901 0.000 1.048 228 K CA 0.971 56.799 56.287 -0.764 0.000 0.933 228 K CB -0.132 31.707 32.500 -1.102 0.000 0.721 228 K HN 0.022 nan 8.250 nan 0.000 0.447 229 F N -0.399 119.454 119.950 -0.162 0.000 2.627 229 F HA 0.259 4.693 4.527 -0.154 0.000 0.329 229 F C 1.000 176.566 175.800 -0.389 0.000 1.378 229 F CA -0.668 57.224 58.000 -0.180 0.000 1.134 229 F CB 0.253 39.224 39.000 -0.048 0.000 1.229 229 F HN -0.100 nan 8.300 nan 0.000 0.537 230 S N -0.948 114.477 115.700 -0.459 0.000 2.371 230 S HA -0.065 4.312 4.470 -0.154 0.000 0.219 230 S C 1.004 175.255 174.600 -0.583 0.000 1.040 230 S CA 0.203 58.006 58.200 -0.663 0.000 0.958 230 S CB -0.431 62.289 63.200 -0.801 0.000 0.860 230 S HN 0.360 nan 8.310 nan 0.000 0.487 231 N N 1.458 119.978 118.700 -0.300 0.000 2.394 231 N HA 0.033 4.681 4.740 -0.154 0.000 0.288 231 N C -0.657 174.804 175.510 -0.083 0.000 1.272 231 N CA -0.131 52.844 53.050 -0.125 0.000 1.004 231 N CB -0.613 37.851 38.487 -0.037 0.000 1.393 231 N HN 0.344 nan 8.380 nan 0.000 0.488 232 Y N 1.493 121.894 120.300 0.168 0.000 2.584 232 Y HA 0.026 4.483 4.550 -0.154 0.000 0.317 232 Y C 1.697 177.698 175.900 0.169 0.000 1.208 232 Y CA 0.260 58.467 58.100 0.178 0.000 1.299 232 Y CB 0.108 38.694 38.460 0.210 0.000 1.047 232 Y HN 0.384 nan 8.280 nan 0.000 0.506 233 K N -0.405 120.138 120.400 0.239 0.000 2.262 233 K HA 0.069 4.297 4.320 -0.154 0.000 0.200 233 K C 0.335 177.046 176.600 0.186 0.000 1.049 233 K CA 0.523 56.932 56.287 0.204 0.000 0.979 233 K CB 0.145 32.733 32.500 0.146 0.000 0.773 233 K HN -0.060 nan 8.250 nan 0.000 0.474 234 T N 1.192 115.837 114.554 0.153 0.000 2.875 234 T HA 0.030 4.287 4.350 -0.154 0.000 0.307 234 T C 0.934 175.723 174.700 0.147 0.000 1.013 234 T CA 0.044 62.220 62.100 0.128 0.000 0.970 234 T CB 1.027 69.945 68.868 0.084 0.000 0.986 234 T HN 0.266 nan 8.240 nan 0.000 0.536 235 S N 2.919 118.726 115.700 0.177 0.000 2.428 235 S HA -0.264 4.114 4.470 -0.154 0.000 0.240 235 S C 2.396 177.027 174.600 0.052 0.000 1.036 235 S CA 1.007 59.291 58.200 0.139 0.000 1.009 235 S CB -0.474 62.869 63.200 0.238 0.000 0.803 235 S HN 0.764 nan 8.310 nan 0.000 0.486 236 A N 2.570 125.429 122.820 0.065 0.000 1.978 236 A HA -0.136 4.091 4.320 -0.154 0.000 0.220 236 A C 2.049 179.634 177.584 0.001 0.000 1.170 236 A CA 1.636 53.691 52.037 0.030 0.000 0.636 236 A CB -1.069 17.948 19.000 0.029 0.000 0.810 236 A HN 0.762 nan 8.150 nan 0.000 0.448 237 N N -0.809 117.931 118.700 0.065 0.000 2.381 237 N HA -0.033 4.614 4.740 -0.154 0.000 0.182 237 N C 1.384 176.967 175.510 0.123 0.000 1.025 237 N CA 0.730 53.839 53.050 0.097 0.000 0.888 237 N CB -0.139 38.424 38.487 0.128 0.000 0.965 237 N HN 0.346 nan 8.380 nan 0.000 0.438 238 L N 0.323 121.616 121.223 0.117 0.000 2.023 238 L HA -0.078 4.169 4.340 -0.154 0.000 0.205 238 L C 2.343 179.249 176.870 0.061 0.000 1.073 238 L CA 1.457 56.364 54.840 0.112 0.000 0.745 238 L CB -0.677 41.326 42.059 -0.094 0.000 0.900 238 L HN 0.076 nan 8.230 nan 0.000 0.435 239 T N -0.586 113.925 114.554 -0.072 0.000 2.746 239 T HA -0.193 4.065 4.350 -0.154 0.000 0.267 239 T C 1.906 176.526 174.700 -0.133 0.000 1.039 239 T CA 1.316 63.358 62.100 -0.098 0.000 1.142 239 T CB -0.362 68.460 68.868 -0.076 0.000 0.866 239 T HN 0.412 nan 8.240 nan 0.000 0.444 240 A N 0.874 123.533 122.820 -0.269 0.000 1.972 240 A HA -0.112 4.116 4.320 -0.154 0.000 0.219 240 A C 2.523 179.735 177.584 -0.621 0.000 1.169 240 A CA 1.985 53.666 52.037 -0.592 0.000 0.635 240 A CB -1.071 17.266 19.000 -1.106 0.000 0.810 240 A HN 0.457 nan 8.150 nan 0.000 0.446 241 T N -1.536 112.816 114.554 -0.336 0.000 2.732 241 T HA -0.097 4.160 4.350 -0.154 0.000 0.261 241 T C 1.710 176.331 174.700 -0.131 0.000 1.040 241 T CA 1.650 63.671 62.100 -0.133 0.000 1.145 241 T CB -0.404 68.548 68.868 0.139 0.000 0.866 241 T HN 0.548 nan 8.240 nan 0.000 0.427 242 Y N 1.219 121.468 120.300 -0.086 0.000 2.293 242 Y HA 0.006 4.462 4.550 -0.158 0.000 0.291 242 Y C 2.646 178.475 175.900 -0.117 0.000 1.137 242 Y CA 0.883 58.934 58.100 -0.081 0.000 1.202 242 Y CB -0.173 38.203 38.460 -0.140 0.000 0.990 242 Y HN 0.028 nan 8.280 nan 0.000 0.537 243 R N 0.189 120.669 120.500 -0.032 0.000 2.120 243 R HA -0.135 4.112 4.340 -0.154 0.000 0.234 243 R C 2.081 178.302 176.300 -0.132 0.000 1.123 243 R CA 1.184 57.231 56.100 -0.088 0.000 0.975 243 R CB -0.066 30.151 30.300 -0.138 0.000 0.866 243 R HN 0.283 nan 8.270 nan 0.000 0.446 244 K N 0.268 120.534 120.400 -0.224 0.000 2.097 244 K HA -0.105 4.123 4.320 -0.154 0.000 0.206 244 K C 1.909 178.428 176.600 -0.134 0.000 1.049 244 K CA 1.062 57.173 56.287 -0.293 0.000 0.933 244 K CB -0.015 32.086 32.500 -0.665 0.000 0.717 244 K HN 0.215 nan 8.250 nan 0.000 0.442 245 L N 0.528 121.727 121.223 -0.041 0.000 2.217 245 L HA -0.093 4.155 4.340 -0.154 0.000 0.211 245 L C 2.481 179.366 176.870 0.025 0.000 1.107 245 L CA 0.888 55.749 54.840 0.035 0.000 0.783 245 L CB -0.331 41.775 42.059 0.078 0.000 0.919 245 L HN 0.260 nan 8.230 nan 0.000 0.442 246 E N 0.805 121.011 120.200 0.010 0.000 2.106 246 E HA -0.214 4.044 4.350 -0.154 0.000 0.192 246 E C 1.858 178.452 176.600 -0.011 0.000 0.984 246 E CA 0.965 57.371 56.400 0.010 0.000 0.806 246 E CB 0.190 29.889 29.700 -0.002 0.000 0.750 246 E HN 0.523 nan 8.360 nan 0.000 0.458 247 E N 0.012 120.188 120.200 -0.041 0.000 2.110 247 E HA -0.181 4.076 4.350 -0.154 0.000 0.193 247 E C 2.139 178.719 176.600 -0.033 0.000 0.988 247 E CA 1.239 57.610 56.400 -0.048 0.000 0.804 247 E CB -0.034 29.619 29.700 -0.078 0.000 0.745 247 E HN 0.345 nan 8.360 nan 0.000 0.458 248 M N 0.230 119.806 119.600 -0.040 0.000 2.132 248 M HA -0.102 4.286 4.480 -0.154 0.000 0.263 248 M C 2.486 178.783 176.300 -0.005 0.000 1.065 248 M CA 1.265 56.533 55.300 -0.052 0.000 1.122 248 M CB -0.151 32.415 32.600 -0.057 0.000 1.365 248 M HN 0.115 nan 8.290 nan 0.000 0.411 249 A N 0.577 123.414 122.820 0.028 0.000 1.972 249 A HA -0.156 4.071 4.320 -0.154 0.000 0.219 249 A C 2.100 179.732 177.584 0.081 0.000 1.169 249 A CA 1.557 53.636 52.037 0.070 0.000 0.635 249 A CB -0.452 18.607 19.000 0.098 0.000 0.810 249 A HN 0.424 nan 8.150 nan 0.000 0.446 250 K N -0.785 119.647 120.400 0.053 0.000 2.025 250 K HA -0.120 4.107 4.320 -0.154 0.000 0.207 250 K C 2.259 178.913 176.600 0.090 0.000 1.049 250 K CA 1.347 57.668 56.287 0.056 0.000 0.933 250 K CB -0.132 32.374 32.500 0.009 0.000 0.714 250 K HN 0.380 nan 8.250 nan 0.000 0.438 251 Q N 0.482 120.335 119.800 0.089 0.000 2.123 251 Q HA -0.070 4.177 4.340 -0.154 0.000 0.199 251 Q C 2.224 178.339 176.000 0.192 0.000 0.966 251 Q CA 0.801 56.687 55.803 0.139 0.000 0.845 251 Q CB -0.559 28.290 28.738 0.185 0.000 0.907 251 Q HN 0.115 nan 8.270 nan 0.000 0.439 252 V N 1.925 121.926 119.914 0.144 0.000 2.720 252 V HA -0.167 3.861 4.120 -0.154 0.000 0.256 252 V C 1.666 177.892 176.094 0.220 0.000 1.082 252 V CA 2.188 64.562 62.300 0.123 0.000 1.101 252 V CB -0.410 31.396 31.823 -0.028 0.000 0.693 252 V HN 0.574 nan 8.190 nan 0.000 0.479 253 T N -3.203 111.506 114.554 0.260 0.000 3.134 253 T HA 0.151 4.408 4.350 -0.154 0.000 0.260 253 T C 0.530 175.429 174.700 0.330 0.000 1.027 253 T CA -0.049 62.252 62.100 0.336 0.000 0.913 253 T CB -0.711 68.303 68.868 0.244 0.000 1.046 253 T HN 0.541 nan 8.240 nan 0.000 0.553 254 N N 1.853 120.717 118.700 0.274 0.000 2.485 254 N HA 0.273 4.921 4.740 -0.154 0.000 0.243 254 N C -2.139 173.252 175.510 -0.198 0.000 0.987 254 N CA -2.358 50.712 53.050 0.033 0.000 0.940 254 N CB 1.681 40.152 38.487 -0.027 0.000 1.122 254 N HN -0.138 nan 8.380 nan 0.000 0.509 255 P HA -0.114 nan 4.420 nan 0.000 0.218 255 P C 0.421 177.379 177.300 -0.571 0.000 1.146 255 P CA 1.175 63.506 63.100 -1.281 0.000 0.813 255 P CB 0.306 31.523 31.700 -0.805 0.000 0.778 256 S N -1.837 113.672 115.700 -0.318 0.000 2.593 256 S HA 0.064 4.441 4.470 -0.154 0.000 0.217 256 S C 0.962 175.464 174.600 -0.162 0.000 0.966 256 S CA -0.072 58.021 58.200 -0.178 0.000 0.914 256 S CB -0.380 62.782 63.200 -0.062 0.000 0.776 256 S HN 0.133 nan 8.310 nan 0.000 0.523 257 S N 1.699 117.315 115.700 -0.141 0.000 2.586 257 S HA 0.202 4.580 4.470 -0.154 0.000 0.274 257 S C 1.341 175.905 174.600 -0.060 0.000 1.281 257 S CA -0.824 57.333 58.200 -0.072 0.000 1.035 257 S CB 0.756 63.978 63.200 0.037 0.000 0.962 257 S HN 0.525 nan 8.310 nan 0.000 0.512 258 R N 2.470 122.840 120.500 -0.218 0.000 2.237 258 R HA -0.060 4.188 4.340 -0.154 0.000 0.219 258 R C 0.148 176.262 176.300 -0.310 0.000 1.080 258 R CA 1.587 57.497 56.100 -0.317 0.000 0.995 258 R CB -0.449 29.541 30.300 -0.517 0.000 0.875 258 R HN 0.728 nan 8.270 nan 0.000 0.462 259 Y N -0.684 119.650 120.300 0.056 0.000 2.468 259 Y HA 0.152 4.608 4.550 -0.158 0.000 0.268 259 Y C -0.117 175.831 175.900 0.081 0.000 1.177 259 Y CA -1.524 56.604 58.100 0.046 0.000 1.265 259 Y CB -0.465 38.009 38.460 0.024 0.000 1.103 259 Y HN -0.001 nan 8.280 nan 0.000 0.522 260 Y N 2.957 123.303 120.300 0.076 0.000 2.729 260 Y HA -0.041 4.426 4.550 -0.138 0.000 0.331 260 Y C 0.956 176.896 175.900 0.067 0.000 1.208 260 Y CA -0.068 58.070 58.100 0.063 0.000 1.521 260 Y CB -0.171 38.307 38.460 0.031 0.000 1.233 260 Y HN 0.422 nan 8.280 nan 0.000 0.539 261 Q N 1.952 121.544 119.800 -0.347 0.000 2.461 261 Q HA -0.337 3.911 4.340 -0.154 0.000 0.264 261 Q C -0.548 175.366 176.000 -0.144 0.000 1.085 261 Q CA 1.121 56.740 55.803 -0.308 0.000 1.006 261 Q CB -1.126 27.324 28.738 -0.480 0.000 1.437 261 Q HN 0.731 nan 8.270 nan 0.000 0.514 262 D N 0.901 121.261 120.400 -0.067 0.000 2.371 262 D HA 0.003 4.551 4.640 -0.154 0.000 0.256 262 D C 1.172 177.428 176.300 -0.074 0.000 1.193 262 D CA 0.527 54.518 54.000 -0.014 0.000 0.881 262 D CB 0.861 41.723 40.800 0.103 0.000 1.143 262 D HN 0.361 nan 8.370 nan 0.000 0.473 263 E N 1.494 121.660 120.200 -0.057 0.000 2.130 263 E HA -0.276 3.981 4.350 -0.154 0.000 0.196 263 E C 1.530 178.085 176.600 -0.076 0.000 0.998 263 E CA 2.068 58.425 56.400 -0.072 0.000 0.806 263 E CB -0.544 29.132 29.700 -0.039 0.000 0.738 263 E HN 0.536 nan 8.360 nan 0.000 0.459 264 T N -1.195 113.331 114.554 -0.046 0.000 2.857 264 T HA -0.040 4.217 4.350 -0.154 0.000 0.266 264 T C 2.067 176.724 174.700 -0.072 0.000 1.048 264 T CA 0.998 63.070 62.100 -0.046 0.000 1.139 264 T CB -0.629 68.230 68.868 -0.015 0.000 0.874 264 T HN 0.083 nan 8.240 nan 0.000 0.455 265 V N 1.437 121.303 119.914 -0.080 0.000 2.358 265 V HA -0.102 3.926 4.120 -0.154 0.000 0.246 265 V C 2.938 178.940 176.094 -0.154 0.000 1.047 265 V CA 1.202 63.431 62.300 -0.118 0.000 1.035 265 V CB -0.646 31.105 31.823 -0.121 0.000 0.658 265 V HN 0.377 nan 8.190 nan 0.000 0.452 266 V N -0.070 119.710 119.914 -0.223 0.000 2.407 266 V HA -0.269 3.759 4.120 -0.154 0.000 0.248 266 V C 2.536 178.488 176.094 -0.236 0.000 1.055 266 V CA 2.383 64.477 62.300 -0.343 0.000 1.049 266 V CB -0.754 30.758 31.823 -0.519 0.000 0.662 266 V HN 0.467 nan 8.190 nan 0.000 0.455 267 R N -0.365 120.038 120.500 -0.162 0.000 2.073 267 R HA -0.129 4.118 4.340 -0.154 0.000 0.229 267 R C 2.447 178.698 176.300 -0.080 0.000 1.120 267 R CA 1.874 57.906 56.100 -0.112 0.000 0.967 267 R CB -0.423 29.829 30.300 -0.081 0.000 0.862 267 R HN 0.514 nan 8.270 nan 0.000 0.436 268 T N 0.280 114.788 114.554 -0.077 0.000 2.684 268 T HA -0.129 4.128 4.350 -0.154 0.000 0.267 268 T C 1.777 176.463 174.700 -0.023 0.000 1.036 268 T CA 1.583 63.649 62.100 -0.057 0.000 1.148 268 T CB -0.192 68.641 68.868 -0.057 0.000 0.863 268 T HN 0.027 nan 8.240 nan 0.000 0.436 269 V N 1.201 121.107 119.914 -0.015 0.000 2.469 269 V HA -0.194 3.834 4.120 -0.154 0.000 0.251 269 V C 2.560 178.721 176.094 0.111 0.000 1.064 269 V CA 1.695 64.028 62.300 0.055 0.000 1.066 269 V CB -0.566 31.301 31.823 0.073 0.000 0.667 269 V HN 0.363 nan 8.190 nan 0.000 0.461 270 R N -0.172 120.351 120.500 0.039 0.000 2.055 270 R HA -0.090 4.157 4.340 -0.154 0.000 0.226 270 R C 2.127 178.482 176.300 0.092 0.000 1.135 270 R CA 1.604 57.744 56.100 0.067 0.000 0.959 270 R CB -0.443 29.785 30.300 -0.120 0.000 0.854 270 R HN 0.425 nan 8.270 nan 0.000 0.431 271 D N -0.004 120.427 120.400 0.051 0.000 2.221 271 D HA -0.104 4.443 4.640 -0.154 0.000 0.204 271 D C 1.715 178.083 176.300 0.113 0.000 0.982 271 D CA 1.198 55.246 54.000 0.080 0.000 0.857 271 D CB -0.095 40.719 40.800 0.023 0.000 0.934 271 D HN 0.040 nan 8.370 nan 0.000 0.475 272 S N -0.469 115.268 115.700 0.061 0.000 2.414 272 S HA -0.013 4.364 4.470 -0.154 0.000 0.227 272 S C 1.844 176.512 174.600 0.113 0.000 1.022 272 S CA 0.469 58.705 58.200 0.059 0.000 0.958 272 S CB 0.095 63.300 63.200 0.009 0.000 0.797 272 S HN 0.186 nan 8.310 nan 0.000 0.493 273 M N 1.008 120.637 119.600 0.047 0.000 2.132 273 M HA 0.011 4.399 4.480 -0.154 0.000 0.263 273 M C 2.176 178.553 176.300 0.129 0.000 1.065 273 M CA 1.324 56.573 55.300 -0.085 0.000 1.122 273 M CB -1.306 30.952 32.600 -0.569 0.000 1.365 273 M HN 0.190 nan 8.290 nan 0.000 0.411 274 E N -0.529 119.821 120.200 0.250 0.000 2.051 274 E HA -0.228 4.029 4.350 -0.154 0.000 0.192 274 E C 1.862 178.692 176.600 0.384 0.000 0.991 274 E CA 1.735 58.398 56.400 0.439 0.000 0.799 274 E CB -0.448 29.454 29.700 0.337 0.000 0.748 274 E HN 0.485 nan 8.360 nan 0.000 0.449 275 W N 0.000 121.390 121.300 0.150 0.000 2.354 275 W HA -0.194 4.371 4.660 -0.158 0.000 0.315 275 W C 1.955 178.541 176.519 0.112 0.000 1.206 275 W CA 1.874 59.298 57.345 0.131 0.000 1.290 275 W CB -0.177 29.348 29.460 0.107 0.000 1.152 275 W HN 0.074 nan 8.180 nan 0.000 0.489 276 M N -0.521 119.339 119.600 0.432 0.000 2.159 276 M HA -0.209 4.178 4.480 -0.154 0.000 0.263 276 M C 2.070 178.460 176.300 0.151 0.000 1.063 276 M CA 2.260 57.692 55.300 0.220 0.000 1.110 276 M CB -2.089 30.596 32.600 0.143 0.000 1.374 276 M HN 0.350 nan 8.290 nan 0.000 0.411 277 H N 0.100 119.283 119.070 0.188 0.000 2.491 277 H HA -0.102 4.365 4.556 -0.149 0.000 0.290 277 H C 2.084 177.383 175.328 -0.050 0.000 1.050 277 H CA 1.858 58.023 56.048 0.195 0.000 1.309 277 H CB 0.201 30.208 29.762 0.409 0.000 1.392 277 H HN 0.214 nan 8.280 nan 0.000 0.554 278 K N -0.387 119.836 120.400 -0.295 0.000 1.995 278 K HA -0.048 4.179 4.320 -0.154 0.000 0.207 278 K C 0.940 177.052 176.600 -0.813 0.000 1.041 278 K CA 1.676 57.556 56.287 -0.677 0.000 0.942 278 K CB 0.163 32.069 32.500 -0.990 0.000 0.731 278 K HN 0.568 nan 8.250 nan 0.000 0.439 279 H N -1.616 117.155 119.070 -0.498 0.000 2.672 279 H HA 0.271 4.734 4.556 -0.154 0.000 0.277 279 H C 0.554 175.645 175.328 -0.394 0.000 1.074 279 H CA -0.151 55.623 56.048 -0.456 0.000 1.173 279 H CB 0.872 30.292 29.762 -0.570 0.000 1.558 279 H HN -0.052 nan 8.280 nan 0.000 0.539 280 V N -1.348 118.409 119.914 -0.262 0.000 3.278 280 V HA 0.067 4.094 4.120 -0.154 0.000 0.215 280 V C -0.685 175.468 176.094 0.098 0.000 1.287 280 V CA -0.003 62.212 62.300 -0.142 0.000 1.302 280 V CB 0.333 31.968 31.823 -0.314 0.000 1.228 280 V HN 0.188 nan 8.190 nan 0.000 0.523 281 Y N 4.891 125.201 120.300 0.017 0.000 2.587 281 Y HA 0.588 5.044 4.550 -0.157 0.000 0.328 281 Y C -0.140 175.827 175.900 0.112 0.000 0.980 281 Y CA -1.282 56.889 58.100 0.118 0.000 1.272 281 Y CB 0.199 38.771 38.460 0.187 0.000 1.094 281 Y HN 0.531 nan 8.280 nan 0.000 0.503 282 N N 1.091 119.693 118.700 -0.163 0.000 2.853 282 N HA 0.181 4.829 4.740 -0.154 0.000 0.258 282 N C -0.232 175.153 175.510 -0.208 0.000 1.444 282 N CA -0.679 52.231 53.050 -0.233 0.000 0.837 282 N CB 1.513 39.820 38.487 -0.300 0.000 1.489 282 N HN 0.260 nan 8.380 nan 0.000 0.529 283 S N 0.035 115.596 115.700 -0.232 0.000 2.370 283 S HA -0.135 4.243 4.470 -0.154 0.000 0.226 283 S C 0.874 175.318 174.600 -0.260 0.000 1.033 283 S CA 1.299 59.325 58.200 -0.289 0.000 1.011 283 S CB -0.330 62.740 63.200 -0.216 0.000 0.852 283 S HN 0.588 nan 8.310 nan 0.000 0.457 284 E N 1.432 121.529 120.200 -0.171 0.000 2.526 284 E HA 0.087 4.344 4.350 -0.154 0.000 0.198 284 E C 0.301 176.861 176.600 -0.067 0.000 1.091 284 E CA 0.498 56.825 56.400 -0.121 0.000 0.880 284 E CB -0.144 29.496 29.700 -0.100 0.000 0.873 284 E HN 0.482 nan 8.360 nan 0.000 0.527 285 K N 0.298 120.679 120.400 -0.032 0.000 2.211 285 K HA 0.540 4.767 4.320 -0.154 0.000 0.237 285 K C 0.049 176.790 176.600 0.235 0.000 1.002 285 K CA -0.611 55.753 56.287 0.129 0.000 0.885 285 K CB 1.757 34.408 32.500 0.250 0.000 1.136 285 K HN -0.182 nan 8.250 nan 0.000 0.448 286 S N 0.394 116.258 115.700 0.274 0.000 2.599 286 S HA 0.454 4.831 4.470 -0.154 0.000 0.294 286 S C 0.004 174.581 174.600 -0.038 0.000 1.094 286 S CA -0.818 57.528 58.200 0.242 0.000 0.931 286 S CB 1.125 64.380 63.200 0.091 0.000 1.093 286 S HN 0.401 nan 8.310 nan 0.000 0.488 287 I N 2.057 122.444 120.570 -0.305 0.000 2.741 287 I HA 0.055 4.132 4.170 -0.154 0.000 0.288 287 I C -0.728 175.077 176.117 -0.520 0.000 1.192 287 I CA 0.276 60.944 61.300 -1.053 0.000 1.426 287 I CB 0.113 37.801 38.000 -0.520 0.000 1.367 287 I HN 0.160 nan 8.210 nan 0.000 0.563 288 V N 6.724 126.363 119.914 -0.458 0.000 2.380 288 V HA 0.716 4.744 4.120 -0.154 0.000 0.286 288 V C 0.558 176.761 176.094 0.181 0.000 1.015 288 V CA 0.259 62.580 62.300 0.035 0.000 0.834 288 V CB 0.472 32.413 31.823 0.197 0.000 1.009 288 V HN 1.192 nan 8.190 nan 0.000 0.428 289 G N 5.475 114.348 108.800 0.122 0.000 2.709 289 G HA2 -0.212 3.655 3.960 -0.154 0.000 0.228 289 G HA3 -0.212 3.655 3.960 -0.154 0.000 0.228 289 G C -0.154 174.843 174.900 0.163 0.000 1.215 289 G CA 0.070 45.260 45.100 0.151 0.000 1.003 289 G HN 0.781 nan 8.290 nan 0.000 0.584 290 N N 1.990 120.799 118.700 0.181 0.000 2.458 290 N HA 0.266 4.913 4.740 -0.154 0.000 0.270 290 N C 1.569 177.194 175.510 0.191 0.000 1.102 290 N CA 0.057 53.200 53.050 0.155 0.000 0.967 290 N CB 0.230 38.756 38.487 0.066 0.000 1.078 290 N HN 0.697 nan 8.380 nan 0.000 0.471 291 W N 3.352 124.751 121.300 0.166 0.000 2.374 291 W HA -0.104 4.463 4.660 -0.154 0.000 0.288 291 W C 1.236 177.853 176.519 0.164 0.000 1.218 291 W CA -0.091 57.337 57.345 0.138 0.000 1.245 291 W CB -1.135 28.399 29.460 0.124 0.000 1.126 291 W HN 0.665 nan 8.180 nan 0.000 0.545 292 W N 3.187 123.653 121.300 -1.390 0.000 2.325 292 W HA -0.216 4.352 4.660 -0.153 0.000 0.299 292 W C 1.993 178.162 176.519 -0.583 0.000 1.215 292 W CA 2.665 59.175 57.345 -1.392 0.000 1.244 292 W CB -0.372 28.351 29.460 -1.227 0.000 1.140 292 W HN -0.161 nan 8.180 nan 0.000 0.523 293 D N -1.424 118.896 120.400 -0.134 0.000 2.149 293 D HA -0.189 4.358 4.640 -0.154 0.000 0.201 293 D C 1.705 177.776 176.300 -0.383 0.000 0.972 293 D CA 1.391 55.264 54.000 -0.211 0.000 0.835 293 D CB -0.578 40.194 40.800 -0.045 0.000 0.966 293 D HN 0.265 nan 8.370 nan 0.000 0.476 294 Y N 1.509 121.635 120.300 -0.291 0.000 2.337 294 Y HA -0.035 4.423 4.550 -0.153 0.000 0.293 294 Y C 2.138 177.899 175.900 -0.231 0.000 1.123 294 Y CA 0.887 58.808 58.100 -0.298 0.000 1.201 294 Y CB 0.244 38.430 38.460 -0.457 0.000 1.011 294 Y HN 0.030 nan 8.280 nan 0.000 0.545 295 E N -1.580 118.582 120.200 -0.063 0.000 2.413 295 E HA 0.146 4.403 4.350 -0.154 0.000 0.203 295 E C 1.326 177.823 176.600 -0.172 0.000 0.957 295 E CA 0.531 56.959 56.400 0.047 0.000 0.950 295 E CB 0.517 30.428 29.700 0.351 0.000 0.957 295 E HN 0.415 nan 8.360 nan 0.000 0.497 296 I N 0.368 120.547 120.570 -0.653 0.000 3.534 296 I HA 0.113 4.190 4.170 -0.154 0.000 0.251 296 I C 2.359 177.883 176.117 -0.988 0.000 1.136 296 I CA 0.505 61.281 61.300 -0.874 0.000 1.475 296 I CB -0.339 36.799 38.000 -1.435 0.000 1.526 296 I HN 0.075 nan 8.210 nan 0.000 0.454 297 G N 0.874 108.683 108.800 -1.651 0.000 2.586 297 G HA2 -0.267 3.601 3.960 -0.154 0.000 0.218 297 G HA3 -0.267 3.601 3.960 -0.154 0.000 0.218 297 G C 1.576 176.157 174.900 -0.531 0.000 1.216 297 G CA 2.000 46.474 45.100 -1.043 0.000 0.786 297 G HN 0.253 nan 8.290 nan 0.000 0.583 298 T N 2.160 116.379 114.554 -0.558 0.000 2.708 298 T HA -0.058 4.199 4.350 -0.154 0.000 0.266 298 T C 0.236 174.591 174.700 -0.575 0.000 1.037 298 T CA 1.753 63.474 62.100 -0.631 0.000 1.146 298 T CB -0.888 67.384 68.868 -0.994 0.000 0.865 298 T HN 0.253 nan 8.240 nan 0.000 0.435 299 P HA -0.009 nan 4.420 nan 0.000 0.218 299 P C 1.433 178.635 177.300 -0.163 0.000 1.148 299 P CA 1.087 64.061 63.100 -0.209 0.000 0.822 299 P CB -0.003 31.653 31.700 -0.074 0.000 0.784 300 R N -0.481 119.910 120.500 -0.180 0.000 2.066 300 R HA 0.003 4.251 4.340 -0.154 0.000 0.232 300 R C 2.336 178.608 176.300 -0.047 0.000 1.131 300 R CA 1.465 57.520 56.100 -0.075 0.000 0.955 300 R CB -0.999 29.258 30.300 -0.072 0.000 0.851 300 R HN 0.109 nan 8.270 nan 0.000 0.432 301 A N 0.967 123.720 122.820 -0.112 0.000 1.933 301 A HA -0.157 4.071 4.320 -0.154 0.000 0.218 301 A C 2.106 179.661 177.584 -0.048 0.000 1.175 301 A CA 1.296 53.295 52.037 -0.063 0.000 0.628 301 A CB -0.488 18.473 19.000 -0.064 0.000 0.814 301 A HN 0.214 nan 8.150 nan 0.000 0.444 302 I N -0.198 120.282 120.570 -0.150 0.000 2.252 302 I HA -0.226 3.851 4.170 -0.154 0.000 0.245 302 I C 2.143 178.230 176.117 -0.049 0.000 1.102 302 I CA 1.025 62.251 61.300 -0.123 0.000 1.385 302 I CB -0.410 37.456 38.000 -0.223 0.000 1.064 302 I HN 0.281 nan 8.210 nan 0.000 0.414 303 N N 1.147 119.832 118.700 -0.025 0.000 2.084 303 N HA -0.169 4.479 4.740 -0.154 0.000 0.190 303 N C 1.588 177.161 175.510 0.105 0.000 1.030 303 N CA 1.351 54.416 53.050 0.026 0.000 0.849 303 N CB -0.579 37.924 38.487 0.026 0.000 1.012 303 N HN 0.301 nan 8.380 nan 0.000 0.423 304 N N -0.020 118.767 118.700 0.146 0.000 2.188 304 N HA -0.049 4.598 4.740 -0.154 0.000 0.184 304 N C 1.618 177.197 175.510 0.115 0.000 1.018 304 N CA 1.072 54.236 53.050 0.190 0.000 0.858 304 N CB -0.725 37.843 38.487 0.136 0.000 0.989 304 N HN 0.243 nan 8.380 nan 0.000 0.426 305 T N 1.541 116.135 114.554 0.066 0.000 2.708 305 T HA 0.005 4.262 4.350 -0.154 0.000 0.266 305 T C 2.047 176.778 174.700 0.052 0.000 1.037 305 T CA 0.738 62.873 62.100 0.059 0.000 1.146 305 T CB -0.281 68.611 68.868 0.040 0.000 0.865 305 T HN 0.136 nan 8.240 nan 0.000 0.435 306 L N 0.702 121.905 121.223 -0.034 0.000 2.141 306 L HA -0.058 4.189 4.340 -0.154 0.000 0.209 306 L C 2.856 179.770 176.870 0.072 0.000 1.094 306 L CA 0.796 55.581 54.840 -0.090 0.000 0.763 306 L CB -0.571 41.389 42.059 -0.165 0.000 0.908 306 L HN 0.258 nan 8.230 nan 0.000 0.437 307 S N 0.240 116.011 115.700 0.118 0.000 2.345 307 S HA -0.102 4.275 4.470 -0.154 0.000 0.220 307 S C 2.000 176.710 174.600 0.183 0.000 1.031 307 S CA 1.106 59.414 58.200 0.180 0.000 0.996 307 S CB -0.158 63.220 63.200 0.297 0.000 0.882 307 S HN 0.264 nan 8.310 nan 0.000 0.445 308 L N 0.469 121.795 121.223 0.171 0.000 2.046 308 L HA 0.031 4.278 4.340 -0.154 0.000 0.208 308 L C 1.869 178.868 176.870 0.214 0.000 1.077 308 L CA 1.146 56.084 54.840 0.163 0.000 0.747 308 L CB -0.279 41.858 42.059 0.129 0.000 0.896 308 L HN 0.337 nan 8.230 nan 0.000 0.432 309 M N 0.084 119.846 119.600 0.270 0.000 2.859 309 M HA 0.055 4.442 4.480 -0.154 0.000 0.297 309 M C 1.306 177.874 176.300 0.447 0.000 1.268 309 M CA 0.006 55.559 55.300 0.421 0.000 1.003 309 M CB 0.265 33.156 32.600 0.484 0.000 1.308 309 M HN 0.144 nan 8.290 nan 0.000 0.502 310 K N -0.256 120.311 120.400 0.278 0.000 2.442 310 K HA -0.068 4.160 4.320 -0.154 0.000 0.198 310 K C 0.738 177.432 176.600 0.156 0.000 1.042 310 K CA 1.066 57.491 56.287 0.230 0.000 0.958 310 K CB 0.027 32.618 32.500 0.153 0.000 0.766 310 K HN 0.428 nan 8.250 nan 0.000 0.474 311 E N -0.230 120.001 120.200 0.051 0.000 2.489 311 E HA -0.032 4.225 4.350 -0.154 0.000 0.193 311 E C 0.273 176.681 176.600 -0.320 0.000 1.057 311 E CA 0.335 56.637 56.400 -0.163 0.000 0.866 311 E CB 0.156 29.675 29.700 -0.303 0.000 0.916 311 E HN 0.463 nan 8.360 nan 0.000 0.500 312 Y N -1.500 118.831 120.300 0.051 0.000 2.426 312 Y HA 0.214 4.762 4.550 -0.005 0.000 0.249 312 Y C 0.384 176.176 175.900 -0.180 0.000 1.103 312 Y CA -0.269 57.780 58.100 -0.085 0.000 1.256 312 Y CB 0.642 39.006 38.460 -0.159 0.000 1.208 312 Y HN -0.124 nan 8.280 nan 0.000 0.519 313 F N 0.065 120.115 119.950 0.167 0.000 2.432 313 F HA 0.421 4.863 4.527 -0.141 0.000 0.329 313 F C 0.667 176.520 175.800 0.090 0.000 1.076 313 F CA -1.312 56.770 58.000 0.135 0.000 1.018 313 F CB 1.280 40.366 39.000 0.144 0.000 1.201 313 F HN -0.314 nan 8.300 nan 0.000 0.489 314 S N 1.370 117.259 115.700 0.314 0.000 2.562 314 S HA 0.134 4.512 4.470 -0.154 0.000 0.275 314 S C 0.772 175.463 174.600 0.151 0.000 1.281 314 S CA -0.746 57.558 58.200 0.173 0.000 1.045 314 S CB 0.822 64.097 63.200 0.125 0.000 0.962 314 S HN 0.629 nan 8.310 nan 0.000 0.503 315 D N 2.907 123.357 120.400 0.084 0.000 2.133 315 D HA -0.123 4.424 4.640 -0.154 0.000 0.195 315 D C 1.651 177.964 176.300 0.022 0.000 0.997 315 D CA 1.814 55.840 54.000 0.043 0.000 0.840 315 D CB -0.139 40.667 40.800 0.010 0.000 0.947 315 D HN 0.807 nan 8.370 nan 0.000 0.452 316 E N 0.628 120.838 120.200 0.016 0.000 2.150 316 E HA -0.099 4.158 4.350 -0.154 0.000 0.193 316 E C 1.965 178.544 176.600 -0.034 0.000 0.985 316 E CA 0.611 57.001 56.400 -0.017 0.000 0.814 316 E CB -0.156 29.533 29.700 -0.019 0.000 0.752 316 E HN 0.403 nan 8.360 nan 0.000 0.466 317 E N 0.162 120.382 120.200 0.033 0.000 2.106 317 E HA -0.106 4.152 4.350 -0.154 0.000 0.192 317 E C 1.964 178.604 176.600 0.066 0.000 0.984 317 E CA 0.648 57.080 56.400 0.053 0.000 0.806 317 E CB -0.044 29.866 29.700 0.351 0.000 0.750 317 E HN 0.263 nan 8.360 nan 0.000 0.458 318 I N 0.962 121.590 120.570 0.096 0.000 2.202 318 I HA -0.271 3.806 4.170 -0.154 0.000 0.242 318 I C 2.546 178.664 176.117 0.003 0.000 1.091 318 I CA 1.068 62.397 61.300 0.047 0.000 1.368 318 I CB -0.160 37.859 38.000 0.031 0.000 1.058 318 I HN -0.006 nan 8.210 nan 0.000 0.410 319 K N 0.950 121.332 120.400 -0.030 0.000 2.103 319 K HA -0.247 3.981 4.320 -0.154 0.000 0.207 319 K C 2.242 178.797 176.600 -0.075 0.000 1.048 319 K CA 1.345 57.602 56.287 -0.051 0.000 0.930 319 K CB -0.059 32.406 32.500 -0.059 0.000 0.716 319 K HN 0.177 nan 8.250 nan 0.000 0.444 320 K N 0.109 120.419 120.400 -0.150 0.000 2.002 320 K HA -0.174 4.053 4.320 -0.154 0.000 0.209 320 K C 1.645 178.097 176.600 -0.247 0.000 1.048 320 K CA 1.551 57.675 56.287 -0.271 0.000 0.930 320 K CB -0.164 32.027 32.500 -0.516 0.000 0.714 320 K HN 0.132 nan 8.250 nan 0.000 0.438 321 Y N 0.833 121.093 120.300 -0.068 0.000 2.578 321 Y HA -0.052 4.400 4.550 -0.163 0.000 0.297 321 Y C 2.112 178.027 175.900 0.026 0.000 1.176 321 Y CA 1.234 59.328 58.100 -0.011 0.000 1.315 321 Y CB -0.059 38.362 38.460 -0.066 0.000 1.031 321 Y HN 0.311 nan 8.280 nan 0.000 0.524 322 T N -5.516 109.098 114.554 0.101 0.000 2.971 322 T HA 0.007 4.264 4.350 -0.154 0.000 0.252 322 T C 1.248 175.970 174.700 0.037 0.000 1.022 322 T CA 0.234 62.374 62.100 0.066 0.000 0.980 322 T CB -0.015 68.868 68.868 0.024 0.000 1.044 322 T HN 0.116 nan 8.240 nan 0.000 0.501 323 D N 1.863 122.268 120.400 0.009 0.000 2.178 323 D HA -0.088 4.459 4.640 -0.154 0.000 0.201 323 D C 2.153 178.434 176.300 -0.031 0.000 0.980 323 D CA 0.789 54.777 54.000 -0.021 0.000 0.842 323 D CB -0.337 40.438 40.800 -0.042 0.000 0.948 323 D HN 0.315 nan 8.370 nan 0.000 0.472 324 V N 1.376 121.277 119.914 -0.022 0.000 2.469 324 V HA -0.242 3.785 4.120 -0.154 0.000 0.251 324 V C 2.176 178.295 176.094 0.040 0.000 1.064 324 V CA 1.310 63.556 62.300 -0.090 0.000 1.066 324 V CB -0.339 31.351 31.823 -0.223 0.000 0.667 324 V HN 0.122 nan 8.190 nan 0.000 0.461 325 I N -0.317 120.320 120.570 0.112 0.000 2.439 325 I HA -0.082 3.995 4.170 -0.154 0.000 0.251 325 I C 2.476 178.661 176.117 0.113 0.000 1.139 325 I CA 1.053 62.459 61.300 0.175 0.000 1.438 325 I CB -0.439 37.636 38.000 0.124 0.000 1.085 325 I HN 0.276 nan 8.210 nan 0.000 0.427 326 E N 1.003 121.225 120.200 0.037 0.000 2.208 326 E HA -0.173 4.085 4.350 -0.154 0.000 0.193 326 E C 1.991 178.573 176.600 -0.030 0.000 0.988 326 E CA 0.700 57.100 56.400 0.000 0.000 0.828 326 E CB -0.225 29.460 29.700 -0.025 0.000 0.763 326 E HN 0.373 nan 8.360 nan 0.000 0.478 327 K N 0.224 120.574 120.400 -0.084 0.000 2.031 327 K HA -0.058 4.170 4.320 -0.154 0.000 0.205 327 K C 1.788 178.263 176.600 -0.209 0.000 1.049 327 K CA 0.787 56.945 56.287 -0.215 0.000 0.939 327 K CB -0.126 32.138 32.500 -0.392 0.000 0.717 327 K HN 0.047 nan 8.250 nan 0.000 0.438 328 F N 0.538 120.501 119.950 0.022 0.000 2.416 328 F HA 0.027 4.461 4.527 -0.156 0.000 0.296 328 F C 0.959 176.823 175.800 0.105 0.000 1.099 328 F CA 0.344 58.394 58.000 0.082 0.000 1.427 328 F CB 0.532 39.626 39.000 0.156 0.000 1.079 328 F HN -0.273 nan 8.300 nan 0.000 0.536 329 V N 1.642 121.699 119.914 0.239 0.000 2.462 329 V HA 0.198 4.225 4.120 -0.154 0.000 0.257 329 V C -1.945 174.178 176.094 0.047 0.000 0.944 329 V CA -0.793 61.600 62.300 0.154 0.000 0.903 329 V CB 0.851 32.788 31.823 0.190 0.000 1.128 329 V HN -0.082 nan 8.190 nan 0.000 0.486 330 P HA 0.124 nan 4.420 nan 0.000 0.234 330 P C 0.144 177.421 177.300 -0.039 0.000 1.175 330 P CA 0.674 63.762 63.100 -0.020 0.000 0.801 330 P CB 0.738 32.420 31.700 -0.030 0.000 0.891 331 D N 1.086 121.455 120.400 -0.052 0.000 2.414 331 D HA 0.171 4.718 4.640 -0.154 0.000 0.232 331 D C -1.678 174.534 176.300 -0.147 0.000 1.070 331 D CA -2.720 51.239 54.000 -0.068 0.000 0.839 331 D CB 1.377 42.163 40.800 -0.023 0.000 1.079 331 D HN -0.060 nan 8.370 nan 0.000 0.521 332 P HA -0.041 nan 4.420 nan 0.000 0.239 332 P C 0.471 177.603 177.300 -0.279 0.000 1.184 332 P CA 0.665 63.642 63.100 -0.206 0.000 0.760 332 P CB 0.539 32.163 31.700 -0.127 0.000 0.884 333 E N -1.877 118.161 120.200 -0.270 0.000 2.431 333 E HA 0.065 4.322 4.350 -0.154 0.000 0.200 333 E C -0.119 176.070 176.600 -0.685 0.000 0.995 333 E CA 0.149 56.309 56.400 -0.401 0.000 0.915 333 E CB 0.211 29.717 29.700 -0.325 0.000 0.930 333 E HN 0.422 nan 8.360 nan 0.000 0.496 334 H N -1.814 117.034 119.070 -0.372 0.000 2.821 334 H HA 0.403 4.867 4.556 -0.155 0.000 0.373 334 H C -1.219 173.762 175.328 -0.579 0.000 1.165 334 H CA -0.773 55.016 56.048 -0.431 0.000 1.154 334 H CB 1.213 30.820 29.762 -0.258 0.000 1.765 334 H HN -0.128 nan 8.280 nan 0.000 0.549 335 F N 0.218 119.832 119.950 -0.559 0.000 2.557 335 F HA 0.442 4.876 4.527 -0.156 0.000 0.336 335 F C 0.843 176.368 175.800 -0.458 0.000 1.058 335 F CA -0.952 56.702 58.000 -0.576 0.000 0.988 335 F CB 1.235 39.615 39.000 -1.033 0.000 1.275 335 F HN 0.512 nan 8.300 nan 0.000 0.488 336 R N 0.583 121.103 120.500 0.034 0.000 3.516 336 R HA -0.267 3.981 4.340 -0.154 0.000 0.271 336 R C 1.425 177.747 176.300 0.036 0.000 1.098 336 R CA 0.874 56.990 56.100 0.026 0.000 0.732 336 R CB -0.913 29.320 30.300 -0.113 0.000 1.152 336 R HN 0.664 nan 8.270 nan 0.000 0.455 337 K N 0.618 121.054 120.400 0.059 0.000 2.063 337 K HA -0.122 4.105 4.320 -0.154 0.000 0.208 337 K C 1.807 178.423 176.600 0.026 0.000 1.048 337 K CA 2.093 58.389 56.287 0.015 0.000 0.928 337 K CB -0.068 32.441 32.500 0.016 0.000 0.713 337 K HN 0.408 nan 8.250 nan 0.000 0.442 338 T N -1.579 113.027 114.554 0.087 0.000 3.160 338 T HA -0.008 4.249 4.350 -0.154 0.000 0.257 338 T C 0.804 175.540 174.700 0.060 0.000 1.147 338 T CA 0.433 62.574 62.100 0.069 0.000 1.064 338 T CB -0.725 68.217 68.868 0.123 0.000 0.949 338 T HN 0.379 nan 8.240 nan 0.000 0.526 339 T N -1.508 113.078 114.554 0.054 0.000 2.910 339 T HA 0.385 4.642 4.350 -0.154 0.000 0.279 339 T C 0.101 174.805 174.700 0.007 0.000 0.989 339 T CA -0.792 61.329 62.100 0.035 0.000 0.968 339 T CB 1.231 70.123 68.868 0.040 0.000 1.135 339 T HN -0.118 nan 8.240 nan 0.000 0.562 340 D N 0.884 121.287 120.400 0.004 0.000 2.370 340 D HA 0.167 4.714 4.640 -0.154 0.000 0.230 340 D C -0.224 176.069 176.300 -0.011 0.000 1.143 340 D CA 0.158 54.154 54.000 -0.007 0.000 0.834 340 D CB -0.594 40.204 40.800 -0.004 0.000 0.944 340 D HN 0.751 nan 8.370 nan 0.000 0.504 341 N N -1.264 117.430 118.700 -0.010 0.000 2.926 341 N HA 0.158 4.805 4.740 -0.154 0.000 0.201 341 N C -3.106 172.409 175.510 0.008 0.000 1.419 341 N CA -0.863 52.182 53.050 -0.008 0.000 0.838 341 N CB 0.705 39.184 38.487 -0.013 0.000 1.534 341 N HN -0.210 nan 8.380 nan 0.000 0.569 342 P HA 0.401 nan 4.420 nan 0.000 0.274 342 P C -0.864 176.512 177.300 0.126 0.000 1.260 342 P CA -0.276 62.828 63.100 0.007 0.000 0.793 342 P CB 0.363 32.015 31.700 -0.079 0.000 1.048 343 F N -2.839 117.113 119.950 0.003 0.000 2.619 343 F HA 0.555 4.990 4.527 -0.154 0.000 0.308 343 F C -0.660 175.236 175.800 0.159 0.000 1.097 343 F CA -1.516 56.515 58.000 0.051 0.000 0.953 343 F CB 1.409 40.372 39.000 -0.062 0.000 1.287 343 F HN 0.021 nan 8.300 nan 0.000 0.446 344 K N 2.656 123.194 120.400 0.231 0.000 2.379 344 K HA 0.570 4.797 4.320 -0.154 0.000 0.284 344 K C -0.201 176.358 176.600 -0.068 0.000 1.044 344 K CA -0.119 56.084 56.287 -0.141 0.000 0.974 344 K CB 0.836 33.270 32.500 -0.109 0.000 0.962 344 K HN 0.950 nan 8.250 nan 0.000 0.474 345 A N 5.860 128.509 122.820 -0.286 0.000 2.451 345 A HA 0.369 4.596 4.320 -0.154 0.000 0.266 345 A C -0.542 177.057 177.584 0.025 0.000 1.119 345 A CA -0.181 51.816 52.037 -0.066 0.000 0.786 345 A CB -0.009 18.796 19.000 -0.324 0.000 1.061 345 A HN 0.730 nan 8.150 nan 0.000 0.503 346 L N 1.980 123.299 121.223 0.160 0.000 2.415 346 L HA 0.669 4.917 4.340 -0.154 0.000 0.256 346 L C 1.127 178.066 176.870 0.116 0.000 1.010 346 L CA -0.185 54.705 54.840 0.083 0.000 0.826 346 L CB 1.997 44.077 42.059 0.036 0.000 1.405 346 L HN 1.156 nan 8.230 nan 0.000 0.410 347 G N 0.981 109.819 108.800 0.065 0.000 2.611 347 G HA2 -0.328 3.539 3.960 -0.154 0.000 0.301 347 G HA3 -0.328 3.539 3.960 -0.154 0.000 0.301 347 G C 0.869 175.850 174.900 0.135 0.000 1.233 347 G CA 0.614 45.772 45.100 0.096 0.000 0.993 347 G HN 1.064 nan 8.290 nan 0.000 0.553 348 G N -0.044 108.869 108.800 0.188 0.000 2.491 348 G HA2 -0.260 3.607 3.960 -0.154 0.000 0.218 348 G HA3 -0.260 3.607 3.960 -0.154 0.000 0.218 348 G C 1.582 176.647 174.900 0.275 0.000 1.180 348 G CA 1.718 46.937 45.100 0.198 0.000 0.774 348 G HN 0.858 nan 8.290 nan 0.000 0.562 349 N N -0.123 118.808 118.700 0.384 0.000 2.149 349 N HA -0.110 4.537 4.740 -0.154 0.000 0.188 349 N C 1.991 177.847 175.510 0.577 0.000 1.019 349 N CA 0.932 54.299 53.050 0.529 0.000 0.857 349 N CB -0.161 38.746 38.487 0.700 0.000 0.997 349 N HN 0.256 nan 8.380 nan 0.000 0.426 350 L N 0.533 121.970 121.223 0.356 0.000 2.141 350 L HA -0.017 4.230 4.340 -0.154 0.000 0.209 350 L C 1.796 178.750 176.870 0.140 0.000 1.094 350 L CA 1.150 56.102 54.840 0.186 0.000 0.763 350 L CB -0.255 41.849 42.059 0.074 0.000 0.908 350 L HN -0.018 nan 8.230 nan 0.000 0.437 351 V N -0.404 119.598 119.914 0.147 0.000 2.358 351 V HA -0.235 3.792 4.120 -0.154 0.000 0.246 351 V C 2.167 178.347 176.094 0.143 0.000 1.047 351 V CA 1.863 64.231 62.300 0.113 0.000 1.035 351 V CB -0.612 31.273 31.823 0.102 0.000 0.658 351 V HN 0.431 nan 8.190 nan 0.000 0.452 352 D N -0.678 119.846 120.400 0.207 0.000 2.219 352 D HA -0.158 4.390 4.640 -0.154 0.000 0.205 352 D C 1.960 178.394 176.300 0.223 0.000 0.970 352 D CA 1.023 55.146 54.000 0.205 0.000 0.851 352 D CB -0.079 40.855 40.800 0.222 0.000 0.943 352 D HN 0.373 nan 8.370 nan 0.000 0.488 353 M N 0.057 119.823 119.600 0.277 0.000 2.279 353 M HA -0.005 4.382 4.480 -0.154 0.000 0.264 353 M C 1.777 178.099 176.300 0.036 0.000 1.062 353 M CA 1.435 56.824 55.300 0.147 0.000 1.099 353 M CB -0.319 32.230 32.600 -0.085 0.000 1.394 353 M HN -0.046 nan 8.290 nan 0.000 0.426 354 G N -0.503 108.318 108.800 0.035 0.000 2.396 354 G HA2 -0.117 3.751 3.960 -0.154 0.000 0.214 354 G HA3 -0.117 3.751 3.960 -0.154 0.000 0.214 354 G C 1.653 176.518 174.900 -0.058 0.000 1.166 354 G CA 0.153 45.244 45.100 -0.015 0.000 0.793 354 G HN 0.452 nan 8.290 nan 0.000 0.533 355 R N -0.176 120.318 120.500 -0.010 0.000 2.285 355 R HA 0.085 4.333 4.340 -0.154 0.000 0.213 355 R C 2.100 178.371 176.300 -0.049 0.000 1.068 355 R CA 0.368 56.445 56.100 -0.039 0.000 1.004 355 R CB -0.008 30.367 30.300 0.125 0.000 0.873 355 R HN 0.339 nan 8.270 nan 0.000 0.467 356 V N 0.348 120.252 119.914 -0.018 0.000 2.490 356 V HA -0.080 3.948 4.120 -0.154 0.000 0.238 356 V C 1.822 177.894 176.094 -0.036 0.000 1.056 356 V CA 1.244 63.538 62.300 -0.012 0.000 1.075 356 V CB 0.006 31.858 31.823 0.049 0.000 0.746 356 V HN 0.160 nan 8.190 nan 0.000 0.479 357 K N -0.277 120.101 120.400 -0.037 0.000 2.262 357 K HA 0.053 4.281 4.320 -0.154 0.000 0.200 357 K C 1.934 178.491 176.600 -0.073 0.000 1.049 357 K CA 0.631 56.890 56.287 -0.048 0.000 0.979 357 K CB 0.129 32.601 32.500 -0.047 0.000 0.773 357 K HN 0.253 nan 8.250 nan 0.000 0.474 358 V N 1.865 121.715 119.914 -0.106 0.000 2.379 358 V HA -0.196 3.831 4.120 -0.154 0.000 0.245 358 V C 2.118 178.104 176.094 -0.180 0.000 1.044 358 V CA 1.274 63.496 62.300 -0.129 0.000 1.036 358 V CB -0.244 31.485 31.823 -0.156 0.000 0.664 358 V HN 0.216 nan 8.190 nan 0.000 0.453 359 I N 0.761 121.165 120.570 -0.275 0.000 2.286 359 I HA -0.106 3.971 4.170 -0.154 0.000 0.245 359 I C 2.721 178.750 176.117 -0.146 0.000 1.104 359 I CA 1.754 62.861 61.300 -0.322 0.000 1.397 359 I CB -1.805 35.909 38.000 -0.476 0.000 1.072 359 I HN 0.277 nan 8.210 nan 0.000 0.417 360 A N 1.164 123.923 122.820 -0.102 0.000 1.940 360 A HA -0.099 4.129 4.320 -0.154 0.000 0.219 360 A C 2.483 180.039 177.584 -0.047 0.000 1.176 360 A CA 1.860 53.864 52.037 -0.054 0.000 0.631 360 A CB -1.304 17.676 19.000 -0.033 0.000 0.814 360 A HN 0.442 nan 8.150 nan 0.000 0.446 361 G N -0.544 108.228 108.800 -0.046 0.000 2.422 361 G HA2 -0.074 3.794 3.960 -0.154 0.000 0.218 361 G HA3 -0.074 3.794 3.960 -0.154 0.000 0.218 361 G C 1.515 176.422 174.900 0.012 0.000 1.140 361 G CA 0.911 45.999 45.100 -0.021 0.000 0.775 361 G HN 0.436 nan 8.290 nan 0.000 0.545 362 L N -0.290 120.949 121.223 0.026 0.000 2.179 362 L HA 0.154 4.402 4.340 -0.154 0.000 0.208 362 L C 2.777 179.676 176.870 0.048 0.000 1.096 362 L CA 0.271 55.190 54.840 0.132 0.000 0.779 362 L CB -0.176 41.926 42.059 0.071 0.000 0.922 362 L HN 0.170 nan 8.230 nan 0.000 0.443 363 L N -0.631 120.585 121.223 -0.011 0.000 2.072 363 L HA -0.138 4.109 4.340 -0.154 0.000 0.205 363 L C 2.212 179.038 176.870 -0.072 0.000 1.079 363 L CA 1.198 56.025 54.840 -0.022 0.000 0.752 363 L CB -0.226 41.823 42.059 -0.016 0.000 0.906 363 L HN 0.175 nan 8.230 nan 0.000 0.436 364 R N 0.001 120.446 120.500 -0.092 0.000 2.334 364 R HA 0.065 4.312 4.340 -0.154 0.000 0.220 364 R C 0.115 176.283 176.300 -0.221 0.000 0.917 364 R CA -0.102 55.926 56.100 -0.120 0.000 1.073 364 R CB 0.121 30.372 30.300 -0.081 0.000 1.056 364 R HN 0.121 nan 8.270 nan 0.000 0.506 365 K N 1.137 121.317 120.400 -0.366 0.000 3.016 365 K HA -0.189 4.038 4.320 -0.154 0.000 0.262 365 K C -0.593 175.765 176.600 -0.402 0.000 1.043 365 K CA 0.855 56.628 56.287 -0.858 0.000 0.761 365 K CB -1.050 30.848 32.500 -1.004 0.000 1.230 365 K HN 0.213 nan 8.250 nan 0.000 0.485 366 D N 1.055 121.367 120.400 -0.145 0.000 2.411 366 D HA 0.084 4.632 4.640 -0.154 0.000 0.225 366 D C 0.576 176.905 176.300 0.047 0.000 1.156 366 D CA -0.212 53.762 54.000 -0.043 0.000 0.874 366 D CB 0.870 41.645 40.800 -0.042 0.000 1.034 366 D HN 0.010 nan 8.370 nan 0.000 0.502 367 D N 1.811 122.261 120.400 0.085 0.000 2.117 367 D HA -0.155 4.393 4.640 -0.154 0.000 0.198 367 D C 1.585 177.913 176.300 0.047 0.000 0.982 367 D CA 0.730 54.793 54.000 0.105 0.000 0.828 367 D CB 0.226 41.092 40.800 0.110 0.000 0.967 367 D HN 0.451 nan 8.370 nan 0.000 0.464 368 Q N 0.780 120.594 119.800 0.024 0.000 2.124 368 Q HA -0.183 4.064 4.340 -0.154 0.000 0.202 368 Q C 1.895 177.895 176.000 0.000 0.000 0.977 368 Q CA 1.219 57.026 55.803 0.007 0.000 0.850 368 Q CB -0.042 28.695 28.738 -0.002 0.000 0.901 368 Q HN 0.450 nan 8.270 nan 0.000 0.429 369 E N -0.366 119.834 120.200 -0.001 0.000 2.106 369 E HA -0.133 4.125 4.350 -0.154 0.000 0.192 369 E C 2.131 178.725 176.600 -0.010 0.000 0.984 369 E CA 0.746 57.139 56.400 -0.012 0.000 0.806 369 E CB -0.024 29.665 29.700 -0.017 0.000 0.750 369 E HN 0.375 nan 8.360 nan 0.000 0.458 370 I N 0.864 121.439 120.570 0.008 0.000 2.133 370 I HA -0.295 3.782 4.170 -0.154 0.000 0.238 370 I C 2.729 178.845 176.117 -0.001 0.000 1.074 370 I CA 1.399 62.702 61.300 0.005 0.000 1.342 370 I CB -0.430 37.589 38.000 0.030 0.000 1.053 370 I HN 0.192 nan 8.210 nan 0.000 0.404 371 S N 0.628 116.331 115.700 0.005 0.000 2.353 371 S HA -0.255 4.122 4.470 -0.154 0.000 0.222 371 S C 2.215 176.813 174.600 -0.002 0.000 1.035 371 S CA 1.613 59.815 58.200 0.003 0.000 1.025 371 S CB -1.169 62.034 63.200 0.005 0.000 0.902 371 S HN 0.571 nan 8.310 nan 0.000 0.440 372 S N 1.848 117.543 115.700 -0.009 0.000 2.374 372 S HA -0.179 4.198 4.470 -0.154 0.000 0.227 372 S C 1.914 176.498 174.600 -0.027 0.000 1.037 372 S CA 1.886 60.076 58.200 -0.018 0.000 1.024 372 S CB -1.693 61.493 63.200 -0.023 0.000 0.861 372 S HN 0.631 nan 8.310 nan 0.000 0.456 373 T N 2.084 116.620 114.554 -0.030 0.000 2.857 373 T HA 0.210 4.468 4.350 -0.154 0.000 0.266 373 T C 1.763 176.451 174.700 -0.020 0.000 1.048 373 T CA 1.264 63.340 62.100 -0.040 0.000 1.139 373 T CB -0.384 68.457 68.868 -0.045 0.000 0.874 373 T HN 0.395 nan 8.240 nan 0.000 0.455 374 I N 0.846 121.413 120.570 -0.003 0.000 2.252 374 I HA -0.149 3.929 4.170 -0.154 0.000 0.245 374 I C 2.766 178.907 176.117 0.039 0.000 1.102 374 I CA 1.135 62.449 61.300 0.023 0.000 1.385 374 I CB -0.214 37.802 38.000 0.026 0.000 1.064 374 I HN 0.088 nan 8.210 nan 0.000 0.414 375 R N 0.514 121.028 120.500 0.023 0.000 2.091 375 R HA -0.194 4.054 4.340 -0.154 0.000 0.238 375 R C 2.414 178.727 176.300 0.022 0.000 1.136 375 R CA 2.043 58.160 56.100 0.028 0.000 0.959 375 R CB -0.482 29.825 30.300 0.011 0.000 0.856 375 R HN 0.179 nan 8.270 nan 0.000 0.437 376 S N -0.298 115.397 115.700 -0.007 0.000 2.368 376 S HA -0.036 4.342 4.470 -0.154 0.000 0.224 376 S C 1.843 176.433 174.600 -0.017 0.000 1.029 376 S CA 1.167 59.347 58.200 -0.033 0.000 0.988 376 S CB -0.200 62.954 63.200 -0.077 0.000 0.838 376 S HN 0.347 nan 8.310 nan 0.000 0.462 377 I N 2.003 122.573 120.570 0.000 0.000 2.264 377 I HA -0.147 3.930 4.170 -0.154 0.000 0.248 377 I C 2.225 178.352 176.117 0.017 0.000 1.111 377 I CA 1.379 62.680 61.300 0.003 0.000 1.382 377 I CB -1.540 36.476 38.000 0.027 0.000 1.060 377 I HN 0.478 nan 8.210 nan 0.000 0.418 378 E N 0.525 120.798 120.200 0.122 0.000 2.273 378 E HA -0.270 3.988 4.350 -0.154 0.000 0.198 378 E C 2.036 178.760 176.600 0.207 0.000 1.002 378 E CA 0.791 57.360 56.400 0.282 0.000 0.828 378 E CB -0.212 29.634 29.700 0.244 0.000 0.747 378 E HN 0.608 nan 8.360 nan 0.000 0.491 379 Q N 0.284 120.135 119.800 0.085 0.000 2.181 379 Q HA -0.151 4.097 4.340 -0.154 0.000 0.205 379 Q C 2.320 178.360 176.000 0.066 0.000 0.980 379 Q CA 0.958 56.799 55.803 0.063 0.000 0.862 379 Q CB -0.112 28.633 28.738 0.010 0.000 0.905 379 Q HN 0.175 nan 8.270 nan 0.000 0.429 380 V N 0.067 119.971 119.914 -0.017 0.000 2.688 380 V HA -0.213 3.814 4.120 -0.154 0.000 0.256 380 V C 1.124 177.293 176.094 0.125 0.000 1.084 380 V CA 1.459 63.733 62.300 -0.043 0.000 1.103 380 V CB -0.326 31.382 31.823 -0.191 0.000 0.688 380 V HN 0.300 nan 8.190 nan 0.000 0.480 381 F N 0.240 120.397 119.950 0.345 0.000 2.811 381 F HA 0.257 4.691 4.527 -0.155 0.000 0.301 381 F C 1.184 177.134 175.800 0.250 0.000 1.151 381 F CA 0.129 58.334 58.000 0.342 0.000 1.412 381 F CB -0.264 38.812 39.000 0.127 0.000 1.113 381 F HN 0.016 nan 8.300 nan 0.000 0.579 382 K N 1.180 121.781 120.400 0.334 0.000 2.211 382 K HA 0.421 4.648 4.320 -0.154 0.000 0.275 382 K C -0.334 176.379 176.600 0.188 0.000 1.024 382 K CA -0.329 56.083 56.287 0.208 0.000 0.887 382 K CB 1.093 33.668 32.500 0.124 0.000 1.084 382 K HN 0.020 nan 8.250 nan 0.000 0.463 383 L N 3.994 125.299 121.223 0.138 0.000 2.371 383 L HA 0.297 4.545 4.340 -0.154 0.000 0.272 383 L C 0.201 177.047 176.870 -0.040 0.000 1.124 383 L CA -0.695 54.198 54.840 0.088 0.000 0.816 383 L CB 0.884 42.969 42.059 0.044 0.000 1.129 383 L HN 0.401 nan 8.230 nan 0.000 0.448 384 V N -0.796 118.998 119.914 -0.200 0.000 2.994 384 V HA 0.533 4.560 4.120 -0.154 0.000 0.318 384 V C -0.410 175.386 176.094 -0.497 0.000 1.085 384 V CA -0.617 61.487 62.300 -0.328 0.000 0.998 384 V CB 1.922 33.504 31.823 -0.403 0.000 1.063 384 V HN 0.840 nan 8.190 nan 0.000 0.447 385 D N -0.537 119.691 120.400 -0.286 0.000 2.513 385 D HA 0.320 4.868 4.640 -0.154 0.000 0.222 385 D C 0.209 176.567 176.300 0.096 0.000 1.210 385 D CA 0.001 53.963 54.000 -0.064 0.000 0.825 385 D CB 0.426 41.250 40.800 0.039 0.000 1.037 385 D HN 0.719 nan 8.370 nan 0.000 0.506 386 Q N -0.313 119.458 119.800 -0.047 0.000 2.594 386 Q HA 0.430 4.678 4.340 -0.154 0.000 0.278 386 Q C -0.169 175.849 176.000 0.030 0.000 0.961 386 Q CA -0.236 55.634 55.803 0.112 0.000 0.844 386 Q CB 1.521 30.301 28.738 0.070 0.000 1.475 386 Q HN 0.218 nan 8.270 nan 0.000 0.389 387 G N 1.700 110.560 108.800 0.100 0.000 2.598 387 G HA2 -0.253 3.615 3.960 -0.154 0.000 0.244 387 G HA3 -0.253 3.615 3.960 -0.154 0.000 0.244 387 G C -0.932 173.969 174.900 0.002 0.000 1.302 387 G CA 0.053 45.170 45.100 0.029 0.000 0.903 387 G HN 0.632 nan 8.290 nan 0.000 0.575 388 E N 0.572 120.722 120.200 -0.083 0.000 2.343 388 E HA 0.524 4.782 4.350 -0.154 0.000 0.269 388 E C 0.687 177.120 176.600 -0.278 0.000 1.047 388 E CA 0.474 56.757 56.400 -0.194 0.000 0.874 388 E CB 1.183 30.775 29.700 -0.179 0.000 1.033 388 E HN 1.881 nan 8.360 nan 0.000 0.409 389 G N 1.230 109.726 108.800 -0.507 0.000 2.334 389 G HA2 -0.064 3.803 3.960 -0.154 0.000 0.315 389 G HA3 -0.064 3.803 3.960 -0.154 0.000 0.315 389 G C -1.475 173.162 174.900 -0.438 0.000 1.284 389 G CA -1.165 43.659 45.100 -0.461 0.000 0.985 389 G HN 0.282 nan 8.290 nan 0.000 0.504 390 F N 0.348 120.256 119.950 -0.069 0.000 2.384 390 F HA 0.727 5.161 4.527 -0.155 0.000 0.338 390 F C 0.421 176.252 175.800 0.051 0.000 1.103 390 F CA -0.063 57.996 58.000 0.099 0.000 1.157 390 F CB 1.104 40.140 39.000 0.060 0.000 1.167 390 F HN 0.414 nan 8.300 nan 0.000 0.529 391 Y N 0.495 120.972 120.300 0.295 0.000 2.534 391 Y HA 0.219 4.676 4.550 -0.154 0.000 0.329 391 Y C 1.263 177.320 175.900 0.263 0.000 1.154 391 Y CA -0.758 57.466 58.100 0.207 0.000 1.192 391 Y CB 1.008 39.553 38.460 0.142 0.000 1.275 391 Y HN 0.514 nan 8.280 nan 0.000 0.491 392 Q N 1.305 121.306 119.800 0.335 0.000 2.124 392 Q HA -0.178 4.070 4.340 -0.154 0.000 0.202 392 Q C 1.114 177.348 176.000 0.390 0.000 0.977 392 Q CA 2.289 58.258 55.803 0.276 0.000 0.850 392 Q CB -0.347 28.492 28.738 0.168 0.000 0.901 392 Q HN 0.778 nan 8.270 nan 0.000 0.429 393 D N -1.880 118.720 120.400 0.333 0.000 2.352 393 D HA 0.083 4.630 4.640 -0.154 0.000 0.232 393 D C 1.082 177.602 176.300 0.366 0.000 1.055 393 D CA 0.854 55.009 54.000 0.259 0.000 0.891 393 D CB -0.243 40.649 40.800 0.152 0.000 0.897 393 D HN 0.428 nan 8.370 nan 0.000 0.529 394 G N -0.557 108.527 108.800 0.473 0.000 2.213 394 G HA2 -0.265 3.602 3.960 -0.154 0.000 0.236 394 G HA3 -0.265 3.602 3.960 -0.154 0.000 0.236 394 G C 0.444 175.562 174.900 0.365 0.000 0.991 394 G CA 0.159 45.566 45.100 0.512 0.000 0.629 394 G HN 0.438 nan 8.290 nan 0.000 0.517 395 S N -0.235 115.666 115.700 0.336 0.000 2.573 395 S HA 0.494 4.871 4.470 -0.154 0.000 0.277 395 S C -0.437 174.258 174.600 0.160 0.000 1.346 395 S CA 0.366 58.593 58.200 0.045 0.000 1.034 395 S CB 1.221 64.367 63.200 -0.091 0.000 0.879 395 S HN 0.841 nan 8.310 nan 0.000 0.528 396 Y N 2.018 122.218 120.300 -0.166 0.000 2.354 396 Y HA 0.542 5.000 4.550 -0.154 0.000 0.330 396 Y C -1.263 174.528 175.900 -0.181 0.000 1.011 396 Y CA -0.846 57.098 58.100 -0.261 0.000 1.099 396 Y CB 0.609 38.704 38.460 -0.608 0.000 1.179 396 Y HN 0.434 nan 8.280 nan 0.000 0.442 397 I N 5.697 125.881 120.570 -0.644 0.000 2.493 397 I HA 0.414 4.492 4.170 -0.154 0.000 0.298 397 I C -0.702 175.040 176.117 -0.626 0.000 0.998 397 I CA -0.426 60.623 61.300 -0.419 0.000 1.137 397 I CB 1.844 39.767 38.000 -0.129 0.000 1.310 397 I HN 0.707 nan 8.210 nan 0.000 0.445 398 D N 2.758 122.973 120.400 -0.308 0.000 2.596 398 D HA 0.311 4.858 4.640 -0.154 0.000 0.262 398 D C -0.470 175.755 176.300 -0.124 0.000 1.210 398 D CA -0.236 53.572 54.000 -0.320 0.000 0.873 398 D CB 1.544 42.058 40.800 -0.476 0.000 1.408 398 D HN 0.653 nan 8.370 nan 0.000 0.441 399 H N 0.743 119.644 119.070 -0.282 0.000 2.677 399 H HA -0.221 4.243 4.556 -0.155 0.000 0.321 399 H C 0.507 175.751 175.328 -0.140 0.000 1.171 399 H CA 0.540 56.452 56.048 -0.225 0.000 1.139 399 H CB -1.019 28.649 29.762 -0.157 0.000 1.515 399 H HN 0.551 nan 8.280 nan 0.000 0.423 400 T N -1.170 113.367 114.554 -0.027 0.000 12.892 400 T HA -0.339 3.919 4.350 -0.154 0.000 0.418 400 T C 0.871 175.561 174.700 -0.015 0.000 1.450 400 T CA 2.078 64.160 62.100 -0.030 0.000 2.382 400 T CB -0.913 67.934 68.868 -0.035 0.000 2.816 400 T HN 0.770 nan 8.240 nan 0.000 0.702 401 N N 0.445 119.142 118.700 -0.005 0.000 2.527 401 N HA 0.409 5.056 4.740 -0.154 0.000 0.279 401 N C -1.122 174.380 175.510 -0.013 0.000 1.571 401 N CA -0.212 52.835 53.050 -0.005 0.000 0.858 401 N CB -0.010 38.487 38.487 0.017 0.000 1.422 401 N HN 0.487 nan 8.380 nan 0.000 0.491 402 V N 0.452 120.355 119.914 -0.018 0.000 2.459 402 V HA 0.807 4.834 4.120 -0.154 0.000 0.295 402 V C 0.559 176.594 176.094 -0.098 0.000 1.029 402 V CA -1.266 60.996 62.300 -0.063 0.000 0.874 402 V CB 1.332 33.124 31.823 -0.050 0.000 0.985 402 V HN 0.445 nan 8.190 nan 0.000 0.438 403 A N 3.791 126.522 122.820 -0.148 0.000 2.522 403 A HA 0.401 4.629 4.320 -0.154 0.000 0.256 403 A C -0.352 177.138 177.584 -0.156 0.000 1.086 403 A CA 0.532 52.487 52.037 -0.136 0.000 0.763 403 A CB -0.444 18.474 19.000 -0.136 0.000 1.024 403 A HN 0.842 nan 8.150 nan 0.000 0.502 404 Y N 1.776 122.075 120.300 -0.002 0.000 2.830 404 Y HA 0.114 4.572 4.550 -0.154 0.000 0.248 404 Y C 1.811 177.766 175.900 0.092 0.000 1.119 404 Y CA 0.060 58.207 58.100 0.079 0.000 1.164 404 Y CB -0.084 38.446 38.460 0.116 0.000 1.237 404 Y HN 0.737 nan 8.280 nan 0.000 0.598 405 T N -1.747 112.872 114.554 0.109 0.000 2.720 405 T HA -0.184 4.073 4.350 -0.154 0.000 0.268 405 T C 2.089 176.719 174.700 -0.116 0.000 1.037 405 T CA 1.762 63.722 62.100 -0.232 0.000 1.144 405 T CB -0.322 68.328 68.868 -0.362 0.000 0.864 405 T HN 0.561 nan 8.240 nan 0.000 0.444 406 G N -0.286 108.506 108.800 -0.012 0.000 3.061 406 G HA2 0.407 4.275 3.960 -0.154 0.000 0.208 406 G HA3 0.407 4.275 3.960 -0.154 0.000 0.208 406 G C 0.905 175.820 174.900 0.026 0.000 1.175 406 G CA 0.634 45.749 45.100 0.024 0.000 0.812 406 G HN 0.623 nan 8.290 nan 0.000 0.523 407 A N -0.644 122.198 122.820 0.037 0.000 1.808 407 A HA 0.403 4.630 4.320 -0.154 0.000 0.190 407 A C 1.560 178.950 177.584 -0.324 0.000 1.822 407 A CA 0.075 52.038 52.037 -0.125 0.000 1.090 407 A CB -0.322 18.653 19.000 -0.043 0.000 1.004 407 A HN 0.095 nan 8.150 nan 0.000 0.602 408 Y N 1.274 121.398 120.300 -0.292 0.000 2.373 408 Y HA 0.073 4.530 4.550 -0.154 0.000 0.293 408 Y C 2.627 178.316 175.900 -0.351 0.000 1.129 408 Y CA 1.218 59.133 58.100 -0.307 0.000 1.226 408 Y CB -0.237 38.019 38.460 -0.340 0.000 1.000 408 Y HN 0.405 nan 8.280 nan 0.000 0.549 409 G N -0.117 108.422 108.800 -0.434 0.000 2.408 409 G HA2 -0.253 3.614 3.960 -0.154 0.000 0.217 409 G HA3 -0.253 3.614 3.960 -0.154 0.000 0.217 409 G C 1.482 176.383 174.900 0.001 0.000 1.150 409 G CA 1.029 45.752 45.100 -0.627 0.000 0.776 409 G HN 0.293 nan 8.290 nan 0.000 0.542 410 N N 0.552 119.255 118.700 0.004 0.000 2.043 410 N HA -0.118 4.530 4.740 -0.154 0.000 0.193 410 N C 2.311 177.777 175.510 -0.073 0.000 1.037 410 N CA 1.262 54.291 53.050 -0.035 0.000 0.851 410 N CB -0.771 37.670 38.487 -0.076 0.000 1.027 410 N HN 0.152 nan 8.380 nan 0.000 0.422 411 V N 1.398 121.250 119.914 -0.102 0.000 2.380 411 V HA -0.202 3.825 4.120 -0.154 0.000 0.251 411 V C 2.317 178.412 176.094 0.002 0.000 1.063 411 V CA 1.207 63.471 62.300 -0.059 0.000 1.055 411 V CB -0.593 31.183 31.823 -0.079 0.000 0.657 411 V HN 0.290 nan 8.190 nan 0.000 0.455 412 L N -0.638 120.581 121.223 -0.008 0.000 1.976 412 L HA -0.195 4.052 4.340 -0.154 0.000 0.209 412 L C 2.326 179.240 176.870 0.074 0.000 1.071 412 L CA 2.103 56.956 54.840 0.021 0.000 0.746 412 L CB -0.212 41.807 42.059 -0.066 0.000 0.890 412 L HN 0.258 nan 8.230 nan 0.000 0.432 413 I N -0.579 120.039 120.570 0.079 0.000 2.315 413 I HA -0.299 3.778 4.170 -0.154 0.000 0.248 413 I C 2.056 178.186 176.117 0.021 0.000 1.117 413 I CA 1.649 62.998 61.300 0.082 0.000 1.404 413 I CB -0.107 37.827 38.000 -0.110 0.000 1.071 413 I HN 0.436 nan 8.210 nan 0.000 0.419 414 D N 0.469 120.854 120.400 -0.025 0.000 2.084 414 D HA -0.160 4.388 4.640 -0.154 0.000 0.194 414 D C 2.095 178.418 176.300 0.039 0.000 0.990 414 D CA 1.828 55.817 54.000 -0.018 0.000 0.826 414 D CB -0.469 40.306 40.800 -0.041 0.000 0.971 414 D HN 0.380 nan 8.370 nan 0.000 0.453 415 G N 0.111 108.951 108.800 0.066 0.000 2.408 415 G HA2 -0.188 3.680 3.960 -0.154 0.000 0.217 415 G HA3 -0.188 3.680 3.960 -0.154 0.000 0.217 415 G C 1.597 176.588 174.900 0.151 0.000 1.150 415 G CA 0.757 45.929 45.100 0.121 0.000 0.776 415 G HN 0.348 nan 8.290 nan 0.000 0.542 416 L N 1.976 123.281 121.223 0.137 0.000 2.093 416 L HA -0.028 4.219 4.340 -0.154 0.000 0.208 416 L C 3.082 180.051 176.870 0.165 0.000 1.085 416 L CA 2.356 57.291 54.840 0.159 0.000 0.755 416 L CB -0.506 41.666 42.059 0.187 0.000 0.904 416 L HN 0.330 nan 8.230 nan 0.000 0.435 417 S N -1.841 113.939 115.700 0.134 0.000 2.423 417 S HA -0.209 4.169 4.470 -0.154 0.000 0.231 417 S C 1.839 176.509 174.600 0.116 0.000 1.014 417 S CA 1.021 59.285 58.200 0.105 0.000 0.965 417 S CB -0.519 62.717 63.200 0.059 0.000 0.785 417 S HN 0.648 nan 8.310 nan 0.000 0.495 418 Q N 0.531 120.419 119.800 0.146 0.000 2.096 418 Q HA 0.178 4.426 4.340 -0.154 0.000 0.197 418 Q C 2.262 178.497 176.000 0.391 0.000 0.964 418 Q CA 1.087 57.007 55.803 0.195 0.000 0.838 418 Q CB -0.258 28.584 28.738 0.174 0.000 0.906 418 Q HN 0.534 nan 8.270 nan 0.000 0.444 419 L N 0.405 121.844 121.223 0.360 0.000 2.072 419 L HA -0.161 4.086 4.340 -0.154 0.000 0.205 419 L C 2.321 179.303 176.870 0.187 0.000 1.079 419 L CA 0.656 55.659 54.840 0.272 0.000 0.752 419 L CB -0.369 41.773 42.059 0.138 0.000 0.906 419 L HN 0.263 nan 8.230 nan 0.000 0.436 420 L N -0.064 121.261 121.223 0.170 0.000 2.034 420 L HA -0.248 3.999 4.340 -0.154 0.000 0.217 420 L C -0.197 176.742 176.870 0.116 0.000 1.077 420 L CA 1.871 56.794 54.840 0.139 0.000 0.769 420 L CB -1.981 40.160 42.059 0.136 0.000 0.890 420 L HN 0.253 nan 8.230 nan 0.000 0.435 421 P HA -0.137 nan 4.420 nan 0.000 0.218 421 P C 1.850 179.217 177.300 0.112 0.000 1.148 421 P CA 1.166 64.333 63.100 0.111 0.000 0.822 421 P CB 0.069 31.841 31.700 0.120 0.000 0.784 422 V N -0.693 119.306 119.914 0.142 0.000 2.346 422 V HA -0.163 3.864 4.120 -0.154 0.000 0.244 422 V C 2.376 178.500 176.094 0.050 0.000 1.037 422 V CA 1.302 63.667 62.300 0.109 0.000 1.029 422 V CB -0.979 30.917 31.823 0.123 0.000 0.663 422 V HN 0.011 nan 8.190 nan 0.000 0.454 423 I N 0.071 120.669 120.570 0.047 0.000 2.151 423 I HA -0.281 3.796 4.170 -0.154 0.000 0.243 423 I C 2.541 178.675 176.117 0.029 0.000 1.080 423 I CA 1.357 62.676 61.300 0.031 0.000 1.339 423 I CB -0.350 37.683 38.000 0.054 0.000 1.039 423 I HN 0.331 nan 8.210 nan 0.000 0.409 424 Q N 0.382 120.206 119.800 0.040 0.000 2.500 424 Q HA -0.152 4.095 4.340 -0.154 0.000 0.213 424 Q C 1.661 177.671 176.000 0.016 0.000 0.974 424 Q CA 1.121 56.940 55.803 0.027 0.000 0.918 424 Q CB -0.203 28.554 28.738 0.031 0.000 0.980 424 Q HN 0.443 nan 8.270 nan 0.000 0.505 425 K N 0.164 120.574 120.400 0.017 0.000 2.358 425 K HA 0.040 4.267 4.320 -0.154 0.000 0.197 425 K C 0.610 177.199 176.600 -0.019 0.000 1.025 425 K CA 0.077 56.367 56.287 0.005 0.000 1.104 425 K CB 0.675 33.187 32.500 0.019 0.000 0.855 425 K HN 0.229 nan 8.250 nan 0.000 0.531 426 T N -1.930 112.611 114.554 -0.022 0.000 2.849 426 T HA 0.210 4.467 4.350 -0.154 0.000 0.276 426 T C 0.891 175.566 174.700 -0.041 0.000 0.971 426 T CA -0.690 61.381 62.100 -0.047 0.000 0.949 426 T CB 0.924 69.768 68.868 -0.040 0.000 1.093 426 T HN -0.240 nan 8.240 nan 0.000 0.545 427 K N 0.498 120.867 120.400 -0.051 0.000 2.525 427 K HA 0.114 4.342 4.320 -0.154 0.000 0.192 427 K C 0.107 176.695 176.600 -0.019 0.000 1.029 427 K CA 0.331 56.596 56.287 -0.036 0.000 1.029 427 K CB -0.659 31.817 32.500 -0.041 0.000 0.814 427 K HN 0.627 nan 8.250 nan 0.000 0.503 428 N N 1.359 120.050 118.700 -0.014 0.000 2.598 428 N HA 0.112 4.759 4.740 -0.154 0.000 0.309 428 N C -2.689 172.824 175.510 0.006 0.000 1.645 428 N CA -1.108 51.941 53.050 -0.002 0.000 0.936 428 N CB 0.989 39.477 38.487 0.002 0.000 1.323 428 N HN 0.021 nan 8.380 nan 0.000 0.497 429 P HA 0.048 nan 4.420 nan 0.000 0.270 429 P C -0.183 177.121 177.300 0.007 0.000 1.223 429 P CA 0.173 63.276 63.100 0.006 0.000 0.785 429 P CB 1.353 33.051 31.700 -0.002 0.000 0.923 430 I N 1.632 122.206 120.570 0.008 0.000 2.396 430 I HA 0.149 4.226 4.170 -0.154 0.000 0.292 430 I C 0.661 176.739 176.117 -0.065 0.000 0.999 430 I CA -0.637 60.657 61.300 -0.010 0.000 1.310 430 I CB 0.391 38.401 38.000 0.017 0.000 1.404 430 I HN 0.157 nan 8.210 nan 0.000 0.496 431 D N 5.176 125.532 120.400 -0.075 0.000 2.525 431 D HA -0.046 4.502 4.640 -0.154 0.000 0.235 431 D C 0.935 177.150 176.300 -0.143 0.000 1.137 431 D CA 0.328 54.276 54.000 -0.087 0.000 0.868 431 D CB 0.828 41.586 40.800 -0.071 0.000 1.180 431 D HN 0.384 nan 8.370 nan 0.000 0.465 432 K N 1.220 121.557 120.400 -0.106 0.000 2.209 432 K HA -0.124 4.103 4.320 -0.154 0.000 0.204 432 K C 1.227 177.749 176.600 -0.130 0.000 1.048 432 K CA 1.130 57.351 56.287 -0.110 0.000 0.940 432 K CB 0.220 32.685 32.500 -0.057 0.000 0.729 432 K HN 0.489 nan 8.250 nan 0.000 0.451 433 D N -0.202 120.130 120.400 -0.113 0.000 2.224 433 D HA -0.155 4.393 4.640 -0.154 0.000 0.205 433 D C 1.234 177.440 176.300 -0.157 0.000 0.965 433 D CA 0.694 54.633 54.000 -0.102 0.000 0.852 433 D CB 0.036 40.797 40.800 -0.065 0.000 0.947 433 D HN 0.134 nan 8.370 nan 0.000 0.494 434 K N 0.543 120.807 120.400 -0.226 0.000 2.062 434 K HA 0.037 4.264 4.320 -0.154 0.000 0.205 434 K C 2.217 178.413 176.600 -0.674 0.000 1.051 434 K CA 0.665 56.765 56.287 -0.312 0.000 0.941 434 K CB -0.136 32.199 32.500 -0.275 0.000 0.719 434 K HN 0.249 nan 8.250 nan 0.000 0.440 435 M N 0.712 119.789 119.600 -0.871 0.000 2.619 435 M HA -0.056 4.331 4.480 -0.154 0.000 0.251 435 M C 1.848 177.801 176.300 -0.579 0.000 1.106 435 M CA 0.709 55.349 55.300 -1.100 0.000 1.086 435 M CB -0.045 32.097 32.600 -0.763 0.000 1.465 435 M HN -0.063 nan 8.290 nan 0.000 0.506 436 Q N 0.856 120.463 119.800 -0.323 0.000 2.234 436 Q HA -0.124 4.123 4.340 -0.154 0.000 0.206 436 Q C 1.666 177.560 176.000 -0.177 0.000 0.980 436 Q CA 1.877 57.622 55.803 -0.097 0.000 0.869 436 Q CB -0.445 28.279 28.738 -0.023 0.000 0.912 436 Q HN 0.445 nan 8.270 nan 0.000 0.436 437 T N 0.068 114.445 114.554 -0.295 0.000 2.881 437 T HA -0.144 4.113 4.350 -0.154 0.000 0.270 437 T C 1.600 175.725 174.700 -0.959 0.000 1.068 437 T CA 1.326 63.199 62.100 -0.378 0.000 1.131 437 T CB -0.173 68.597 68.868 -0.163 0.000 0.871 437 T HN 0.334 nan 8.240 nan 0.000 0.479 438 M N 0.180 119.055 119.600 -1.207 0.000 2.106 438 M HA -0.150 4.237 4.480 -0.154 0.000 0.259 438 M C 1.902 177.709 176.300 -0.822 0.000 1.068 438 M CA 1.854 56.262 55.300 -1.487 0.000 1.100 438 M CB -0.550 31.431 32.600 -1.032 0.000 1.351 438 M HN 0.312 nan 8.290 nan 0.000 0.404 439 Y N -1.587 118.527 120.300 -0.311 0.000 2.352 439 Y HA -0.215 4.242 4.550 -0.154 0.000 0.292 439 Y C 2.525 178.374 175.900 -0.085 0.000 1.136 439 Y CA 1.212 59.229 58.100 -0.139 0.000 1.227 439 Y CB -1.129 37.269 38.460 -0.103 0.000 0.991 439 Y HN 0.373 nan 8.280 nan 0.000 0.545 440 H N -0.655 118.351 119.070 -0.107 0.000 2.357 440 H HA -0.172 4.291 4.556 -0.155 0.000 0.301 440 H C 1.458 176.816 175.328 0.050 0.000 1.082 440 H CA 1.920 57.955 56.048 -0.023 0.000 1.342 440 H CB -0.190 29.554 29.762 -0.031 0.000 1.389 440 H HN 0.302 nan 8.280 nan 0.000 0.511 441 W N 1.132 122.395 121.300 -0.062 0.000 2.355 441 W HA -0.120 4.447 4.660 -0.155 0.000 0.309 441 W C 2.695 179.235 176.519 0.036 0.000 1.206 441 W CA 0.197 57.377 57.345 -0.275 0.000 1.284 441 W CB -1.307 27.818 29.460 -0.557 0.000 1.145 441 W HN 0.185 nan 8.180 nan 0.000 0.502 442 I N 0.433 121.216 120.570 0.355 0.000 2.127 442 I HA -0.322 3.756 4.170 -0.154 0.000 0.241 442 I C 2.160 178.381 176.117 0.172 0.000 1.075 442 I CA 1.837 63.323 61.300 0.311 0.000 1.334 442 I CB -0.566 37.536 38.000 0.169 0.000 1.040 442 I HN -0.132 nan 8.210 nan 0.000 0.405 443 D N 0.493 120.933 120.400 0.067 0.000 2.123 443 D HA -0.110 4.437 4.640 -0.154 0.000 0.200 443 D C 2.190 178.453 176.300 -0.062 0.000 0.976 443 D CA 1.178 55.166 54.000 -0.020 0.000 0.831 443 D CB -0.097 40.671 40.800 -0.053 0.000 0.974 443 D HN 0.290 nan 8.370 nan 0.000 0.469 444 K N 0.118 120.453 120.400 -0.108 0.000 2.242 444 K HA 0.128 4.355 4.320 -0.154 0.000 0.200 444 K C 2.063 178.760 176.600 0.160 0.000 1.050 444 K CA 0.368 56.616 56.287 -0.065 0.000 0.981 444 K CB 0.452 32.775 32.500 -0.295 0.000 0.795 444 K HN -0.059 nan 8.250 nan 0.000 0.477 445 S N 0.157 115.913 115.700 0.093 0.000 2.452 445 S HA 0.089 4.467 4.470 -0.154 0.000 0.225 445 S C 1.633 176.129 174.600 -0.174 0.000 1.057 445 S CA 0.424 58.603 58.200 -0.035 0.000 0.949 445 S CB -0.097 63.020 63.200 -0.138 0.000 0.836 445 S HN 0.076 nan 8.310 nan 0.000 0.518 446 F N 2.200 122.194 119.950 0.072 0.000 2.123 446 F HA 0.288 4.723 4.527 -0.154 0.000 0.289 446 F C 2.686 178.471 175.800 -0.026 0.000 1.099 446 F CA 0.538 58.547 58.000 0.015 0.000 1.234 446 F CB -1.183 37.831 39.000 0.024 0.000 1.034 446 F HN 0.143 nan 8.300 nan 0.000 0.479 447 A N 0.864 123.775 122.820 0.152 0.000 1.915 447 A HA -0.216 4.012 4.320 -0.154 0.000 0.220 447 A C -0.198 177.306 177.584 -0.133 0.000 1.198 447 A CA 2.272 54.297 52.037 -0.021 0.000 0.647 447 A CB -2.218 16.730 19.000 -0.088 0.000 0.825 447 A HN 0.262 nan 8.150 nan 0.000 0.456 448 P HA -0.087 nan 4.420 nan 0.000 0.219 448 P C 0.969 178.343 177.300 0.124 0.000 1.146 448 P CA 0.836 63.827 63.100 -0.183 0.000 0.808 448 P CB -0.125 31.590 31.700 0.024 0.000 0.779 449 L N -2.050 119.224 121.223 0.085 0.000 2.591 449 L HA 0.096 4.344 4.340 -0.154 0.000 0.228 449 L C 0.639 177.463 176.870 -0.077 0.000 1.133 449 L CA 0.017 54.869 54.840 0.019 0.000 0.880 449 L CB -0.347 41.698 42.059 -0.024 0.000 1.033 449 L HN -0.063 nan 8.230 nan 0.000 0.450 450 L N 0.661 121.845 121.223 -0.065 0.000 2.276 450 L HA 0.415 4.662 4.340 -0.154 0.000 0.286 450 L C -0.812 175.957 176.870 -0.168 0.000 1.024 450 L CA -0.374 54.390 54.840 -0.126 0.000 0.826 450 L CB 1.784 43.794 42.059 -0.081 0.000 1.211 450 L HN -0.243 nan 8.230 nan 0.000 0.422 451 V N 3.447 123.200 119.914 -0.268 0.000 2.443 451 V HA 0.330 4.357 4.120 -0.154 0.000 0.293 451 V C 0.019 176.014 176.094 -0.165 0.000 1.021 451 V CA -0.778 61.358 62.300 -0.274 0.000 0.848 451 V CB 1.387 33.010 31.823 -0.334 0.000 0.998 451 V HN 0.857 nan 8.190 nan 0.000 0.424 452 N N 3.968 122.618 118.700 -0.084 0.000 2.735 452 N HA -0.211 4.436 4.740 -0.154 0.000 0.248 452 N C 1.183 176.762 175.510 0.114 0.000 1.083 452 N CA 1.565 54.649 53.050 0.057 0.000 0.703 452 N CB -0.999 37.582 38.487 0.155 0.000 1.005 452 N HN 1.577 nan 8.380 nan 0.000 0.550 453 G N -0.597 108.214 108.800 0.017 0.000 2.179 453 G HA2 -0.339 3.528 3.960 -0.154 0.000 0.260 453 G HA3 -0.339 3.528 3.960 -0.154 0.000 0.260 453 G C -0.208 174.597 174.900 -0.157 0.000 0.977 453 G CA 0.691 45.823 45.100 0.054 0.000 0.641 453 G HN 0.675 nan 8.290 nan 0.000 0.533 454 E N -0.201 119.765 120.200 -0.389 0.000 2.166 454 E HA 0.600 4.858 4.350 -0.154 0.000 0.275 454 E C -0.488 175.903 176.600 -0.347 0.000 0.941 454 E CA -1.109 54.939 56.400 -0.588 0.000 0.784 454 E CB 0.930 30.209 29.700 -0.701 0.000 1.115 454 E HN 0.177 nan 8.360 nan 0.000 0.399 455 L N 5.787 126.865 121.223 -0.242 0.000 2.261 455 L HA 0.289 4.536 4.340 -0.154 0.000 0.289 455 L C -0.228 176.538 176.870 -0.174 0.000 1.059 455 L CA 0.024 54.764 54.840 -0.166 0.000 0.816 455 L CB 0.603 42.607 42.059 -0.092 0.000 1.191 455 L HN 0.733 nan 8.230 nan 0.000 0.431 456 M N 4.371 123.828 119.600 -0.239 0.000 2.336 456 M HA -0.088 4.299 4.480 -0.154 0.000 0.371 456 M C 0.789 176.958 176.300 -0.218 0.000 1.542 456 M CA 0.235 55.380 55.300 -0.258 0.000 0.959 456 M CB 0.005 32.447 32.600 -0.264 0.000 2.033 456 M HN 0.572 nan 8.290 nan 0.000 0.472 457 D N 3.400 123.671 120.400 -0.216 0.000 2.182 457 D HA -0.175 4.373 4.640 -0.154 0.000 0.201 457 D C 1.881 178.082 176.300 -0.164 0.000 0.986 457 D CA 1.508 55.459 54.000 -0.083 0.000 0.847 457 D CB -0.122 40.850 40.800 0.287 0.000 0.942 457 D HN 0.746 nan 8.370 nan 0.000 0.467 458 M N -0.083 119.297 119.600 -0.367 0.000 2.629 458 M HA -0.033 4.354 4.480 -0.154 0.000 0.257 458 M C 1.421 177.620 176.300 -0.168 0.000 1.071 458 M CA 1.312 56.491 55.300 -0.201 0.000 1.077 458 M CB -0.017 32.449 32.600 -0.224 0.000 1.423 458 M HN -0.081 nan 8.290 nan 0.000 0.508 459 S N -0.307 115.288 115.700 -0.176 0.000 2.559 459 S HA 0.266 4.643 4.470 -0.154 0.000 0.226 459 S C 1.357 175.901 174.600 -0.093 0.000 1.000 459 S CA -0.792 57.316 58.200 -0.152 0.000 0.948 459 S CB 0.073 63.176 63.200 -0.162 0.000 0.870 459 S HN 0.662 nan 8.310 nan 0.000 0.497 460 R N 1.273 121.714 120.500 -0.098 0.000 2.393 460 R HA 0.359 4.606 4.340 -0.154 0.000 0.244 460 R C 1.628 177.923 176.300 -0.009 0.000 0.920 460 R CA 0.272 56.365 56.100 -0.012 0.000 1.076 460 R CB -0.106 30.171 30.300 -0.038 0.000 1.119 460 R HN 0.479 nan 8.270 nan 0.000 0.524 461 G N 3.135 111.757 108.800 -0.298 0.000 2.634 461 G HA2 -0.453 3.414 3.960 -0.154 0.000 0.309 461 G HA3 -0.453 3.414 3.960 -0.154 0.000 0.309 461 G C 0.721 175.532 174.900 -0.149 0.000 1.265 461 G CA 0.813 45.643 45.100 -0.449 0.000 0.998 461 G HN 0.523 nan 8.290 nan 0.000 0.551 462 R N 0.083 120.602 120.500 0.033 0.000 2.307 462 R HA 0.280 4.528 4.340 -0.154 0.000 0.199 462 R C 2.202 178.475 176.300 -0.045 0.000 1.000 462 R CA 1.670 57.768 56.100 -0.002 0.000 1.023 462 R CB -0.269 30.081 30.300 0.083 0.000 0.908 462 R HN 0.285 nan 8.270 nan 0.000 0.473 463 S N 1.798 117.482 115.700 -0.026 0.000 2.507 463 S HA -0.016 4.362 4.470 -0.154 0.000 0.235 463 S C 1.810 176.349 174.600 -0.102 0.000 0.988 463 S CA 1.006 59.162 58.200 -0.074 0.000 0.944 463 S CB -0.309 62.846 63.200 -0.075 0.000 0.762 463 S HN 0.570 nan 8.310 nan 0.000 0.526 464 I N 0.607 121.052 120.570 -0.209 0.000 2.756 464 I HA -0.032 4.046 4.170 -0.154 0.000 0.262 464 I C 1.737 177.737 176.117 -0.196 0.000 1.225 464 I CA 1.110 62.180 61.300 -0.383 0.000 1.472 464 I CB -0.507 36.856 38.000 -1.062 0.000 1.094 464 I HN 0.207 nan 8.210 nan 0.000 0.454 465 S N 0.467 116.121 115.700 -0.076 0.000 2.634 465 S HA 0.262 4.640 4.470 -0.154 0.000 0.221 465 S C 0.671 175.432 174.600 0.268 0.000 0.952 465 S CA -0.614 57.688 58.200 0.169 0.000 0.930 465 S CB -0.295 62.921 63.200 0.027 0.000 0.780 465 S HN 0.462 nan 8.310 nan 0.000 0.498 466 R N 0.669 121.209 120.500 0.065 0.000 2.265 466 R HA 0.602 4.849 4.340 -0.154 0.000 0.328 466 R C 1.156 177.133 176.300 -0.538 0.000 0.969 466 R CA 0.108 56.107 56.100 -0.169 0.000 0.832 466 R CB 1.138 31.346 30.300 -0.154 0.000 1.139 466 R HN 0.268 nan 8.270 nan 0.000 0.457 467 A N 3.217 125.372 122.820 -1.108 0.000 1.940 467 A HA -0.227 4.001 4.320 -0.154 0.000 0.219 467 A C 1.589 178.773 177.584 -0.666 0.000 1.176 467 A CA 1.824 52.870 52.037 -1.651 0.000 0.631 467 A CB -0.353 17.614 19.000 -1.721 0.000 0.814 467 A HN 0.830 nan 8.150 nan 0.000 0.446 468 N N -0.602 117.849 118.700 -0.415 0.000 2.449 468 N HA 0.034 4.682 4.740 -0.154 0.000 0.191 468 N C -0.102 175.314 175.510 -0.156 0.000 1.161 468 N CA 0.975 53.893 53.050 -0.221 0.000 0.863 468 N CB -0.103 38.282 38.487 -0.171 0.000 0.980 468 N HN 0.158 nan 8.380 nan 0.000 0.458 469 S N 0.014 115.616 115.700 -0.164 0.000 2.740 469 S HA 0.187 4.565 4.470 -0.154 0.000 0.244 469 S C -0.241 174.344 174.600 -0.026 0.000 1.101 469 S CA -0.687 57.452 58.200 -0.100 0.000 1.123 469 S CB 0.641 63.773 63.200 -0.113 0.000 1.012 469 S HN 0.278 nan 8.310 nan 0.000 0.491 470 E N 0.640 120.855 120.200 0.025 0.000 2.391 470 E HA 0.246 4.504 4.350 -0.154 0.000 0.255 470 E C 1.617 178.283 176.600 0.109 0.000 1.187 470 E CA 0.034 56.538 56.400 0.174 0.000 0.941 470 E CB 0.340 30.205 29.700 0.274 0.000 1.010 470 E HN 0.365 nan 8.360 nan 0.000 0.458 471 G N 1.111 110.021 108.800 0.184 0.000 2.679 471 G HA2 -0.338 3.529 3.960 -0.154 0.000 0.222 471 G HA3 -0.338 3.529 3.960 -0.154 0.000 0.222 471 G C 1.098 175.954 174.900 -0.075 0.000 1.164 471 G CA 1.165 46.303 45.100 0.063 0.000 0.769 471 G HN 0.623 nan 8.290 nan 0.000 0.610 472 H N -0.420 118.616 119.070 -0.057 0.000 2.462 472 H HA 0.037 4.500 4.556 -0.155 0.000 0.292 472 H C 2.797 177.817 175.328 -0.512 0.000 1.049 472 H CA 1.123 57.051 56.048 -0.199 0.000 1.334 472 H CB 0.079 29.770 29.762 -0.117 0.000 1.404 472 H HN 0.301 nan 8.280 nan 0.000 0.544 473 V N 1.010 120.646 119.914 -0.463 0.000 2.323 473 V HA -0.154 3.873 4.120 -0.154 0.000 0.244 473 V C 2.852 178.857 176.094 -0.147 0.000 1.041 473 V CA 1.359 63.417 62.300 -0.404 0.000 1.025 473 V CB -0.901 30.770 31.823 -0.254 0.000 0.656 473 V HN 0.403 nan 8.190 nan 0.000 0.451 474 A N 0.371 123.123 122.820 -0.113 0.000 1.940 474 A HA -0.137 4.090 4.320 -0.154 0.000 0.219 474 A C 2.432 179.971 177.584 -0.074 0.000 1.176 474 A CA 2.093 54.081 52.037 -0.082 0.000 0.631 474 A CB -0.828 18.133 19.000 -0.065 0.000 0.814 474 A HN 0.581 nan 8.150 nan 0.000 0.446 475 A N -0.448 122.324 122.820 -0.081 0.000 1.978 475 A HA -0.056 4.172 4.320 -0.154 0.000 0.220 475 A C 2.160 179.715 177.584 -0.049 0.000 1.170 475 A CA 1.878 53.874 52.037 -0.069 0.000 0.636 475 A CB -0.921 18.029 19.000 -0.082 0.000 0.810 475 A HN 0.473 nan 8.150 nan 0.000 0.448 476 V N 0.141 120.045 119.914 -0.017 0.000 2.490 476 V HA -0.263 3.764 4.120 -0.154 0.000 0.250 476 V C 2.272 178.342 176.094 -0.040 0.000 1.061 476 V CA 2.092 64.394 62.300 0.003 0.000 1.064 476 V CB -0.924 30.948 31.823 0.082 0.000 0.670 476 V HN 0.644 nan 8.190 nan 0.000 0.461 477 E N 0.088 120.253 120.200 -0.057 0.000 2.110 477 E HA -0.173 4.084 4.350 -0.154 0.000 0.193 477 E C 2.258 178.785 176.600 -0.122 0.000 0.988 477 E CA 1.522 57.874 56.400 -0.079 0.000 0.804 477 E CB -0.205 29.443 29.700 -0.086 0.000 0.745 477 E HN 0.497 nan 8.360 nan 0.000 0.458 478 V N 1.402 121.223 119.914 -0.154 0.000 2.323 478 V HA -0.217 3.810 4.120 -0.154 0.000 0.244 478 V C 2.330 178.296 176.094 -0.213 0.000 1.041 478 V CA 1.288 63.422 62.300 -0.276 0.000 1.025 478 V CB -0.425 31.231 31.823 -0.278 0.000 0.656 478 V HN 0.229 nan 8.190 nan 0.000 0.451 479 L N 0.626 121.772 121.223 -0.128 0.000 2.012 479 L HA -0.218 4.029 4.340 -0.154 0.000 0.210 479 L C 2.860 179.701 176.870 -0.049 0.000 1.073 479 L CA 2.253 57.038 54.840 -0.091 0.000 0.748 479 L CB -0.746 41.270 42.059 -0.071 0.000 0.891 479 L HN 0.440 nan 8.230 nan 0.000 0.431 480 R N 0.193 120.669 120.500 -0.040 0.000 2.148 480 R HA -0.070 4.177 4.340 -0.154 0.000 0.227 480 R C 2.119 178.414 176.300 -0.008 0.000 1.103 480 R CA 1.333 57.431 56.100 -0.003 0.000 0.983 480 R CB -0.929 29.354 30.300 -0.029 0.000 0.874 480 R HN 0.287 nan 8.270 nan 0.000 0.451 481 G N 1.839 110.604 108.800 -0.057 0.000 2.394 481 G HA2 -0.140 3.728 3.960 -0.154 0.000 0.215 481 G HA3 -0.140 3.728 3.960 -0.154 0.000 0.215 481 G C 1.526 176.406 174.900 -0.033 0.000 1.165 481 G CA 0.623 45.689 45.100 -0.058 0.000 0.784 481 G HN 0.217 nan 8.290 nan 0.000 0.535 482 I N -0.304 120.230 120.570 -0.061 0.000 2.286 482 I HA -0.174 3.903 4.170 -0.154 0.000 0.248 482 I C 2.436 178.593 176.117 0.068 0.000 1.115 482 I CA 1.249 62.536 61.300 -0.020 0.000 1.392 482 I CB -0.354 37.613 38.000 -0.055 0.000 1.065 482 I HN 0.283 nan 8.210 nan 0.000 0.418 483 H N 0.900 119.941 119.070 -0.048 0.000 2.353 483 H HA -0.128 4.336 4.556 -0.153 0.000 0.300 483 H C 2.520 177.835 175.328 -0.022 0.000 1.090 483 H CA 1.204 57.231 56.048 -0.036 0.000 1.327 483 H CB 0.235 29.965 29.762 -0.054 0.000 1.383 483 H HN 0.163 nan 8.280 nan 0.000 0.508 484 R N 0.023 120.558 120.500 0.058 0.000 2.081 484 R HA -0.122 4.125 4.340 -0.154 0.000 0.235 484 R C 2.409 178.728 176.300 0.032 0.000 1.131 484 R CA 1.522 57.616 56.100 -0.010 0.000 0.960 484 R CB -0.102 30.194 30.300 -0.008 0.000 0.856 484 R HN 0.370 nan 8.270 nan 0.000 0.436 485 I N 0.339 120.942 120.570 0.055 0.000 2.315 485 I HA -0.246 3.832 4.170 -0.154 0.000 0.248 485 I C 2.518 178.702 176.117 0.112 0.000 1.117 485 I CA 1.145 62.485 61.300 0.067 0.000 1.404 485 I CB -0.264 37.758 38.000 0.037 0.000 1.071 485 I HN 0.195 nan 8.210 nan 0.000 0.419 486 A N 0.177 123.071 122.820 0.124 0.000 1.902 486 A HA -0.290 3.937 4.320 -0.154 0.000 0.217 486 A C 2.027 179.667 177.584 0.094 0.000 1.181 486 A CA 2.226 54.338 52.037 0.125 0.000 0.623 486 A CB -0.697 18.387 19.000 0.140 0.000 0.818 486 A HN 0.406 nan 8.150 nan 0.000 0.443 487 D N 0.022 120.466 120.400 0.074 0.000 2.178 487 D HA -0.159 4.388 4.640 -0.154 0.000 0.201 487 D C 1.979 178.295 176.300 0.027 0.000 0.980 487 D CA 1.723 55.737 54.000 0.024 0.000 0.842 487 D CB -0.206 40.566 40.800 -0.047 0.000 0.948 487 D HN 0.636 nan 8.370 nan 0.000 0.472 488 M N -1.896 117.730 119.600 0.044 0.000 2.495 488 M HA 0.254 4.641 4.480 -0.154 0.000 0.237 488 M C 0.654 176.990 176.300 0.060 0.000 1.131 488 M CA -0.109 55.219 55.300 0.047 0.000 1.032 488 M CB 0.704 33.334 32.600 0.050 0.000 1.513 488 M HN -0.299 nan 8.290 nan 0.000 0.488 489 S N 1.459 117.204 115.700 0.076 0.000 2.666 489 S HA 0.476 4.854 4.470 -0.154 0.000 0.279 489 S C -0.076 174.540 174.600 0.026 0.000 1.149 489 S CA -0.753 57.491 58.200 0.074 0.000 1.020 489 S CB 0.922 64.182 63.200 0.100 0.000 1.127 489 S HN 0.584 nan 8.310 nan 0.000 0.537 490 E N -1.318 118.879 120.200 -0.006 0.000 2.445 490 E HA 0.565 4.822 4.350 -0.154 0.000 0.279 490 E C 0.206 176.783 176.600 -0.039 0.000 1.018 490 E CA -0.802 55.588 56.400 -0.016 0.000 0.816 490 E CB 0.690 30.382 29.700 -0.012 0.000 1.356 490 E HN 0.815 nan 8.360 nan 0.000 0.462 491 G N 1.594 110.376 108.800 -0.030 0.000 2.582 491 G HA2 -0.425 3.443 3.960 -0.154 0.000 0.288 491 G HA3 -0.425 3.443 3.960 -0.154 0.000 0.288 491 G C 0.740 175.613 174.900 -0.044 0.000 1.247 491 G CA 0.625 45.702 45.100 -0.037 0.000 0.972 491 G HN 0.730 nan 8.290 nan 0.000 0.557 492 E N -0.024 120.142 120.200 -0.056 0.000 2.204 492 E HA -0.097 4.161 4.350 -0.154 0.000 0.194 492 E C 2.686 179.237 176.600 -0.081 0.000 0.989 492 E CA 1.979 58.343 56.400 -0.060 0.000 0.824 492 E CB -0.511 29.153 29.700 -0.060 0.000 0.756 492 E HN 0.546 nan 8.360 nan 0.000 0.477 493 T N 1.038 115.519 114.554 -0.122 0.000 2.746 493 T HA -0.162 4.096 4.350 -0.154 0.000 0.267 493 T C 1.872 176.515 174.700 -0.095 0.000 1.039 493 T CA 1.688 63.678 62.100 -0.182 0.000 1.142 493 T CB -0.105 68.566 68.868 -0.329 0.000 0.866 493 T HN 0.202 nan 8.240 nan 0.000 0.444 494 K N 0.912 121.281 120.400 -0.052 0.000 2.001 494 K HA -0.151 4.076 4.320 -0.154 0.000 0.208 494 K C 2.425 179.024 176.600 -0.002 0.000 1.048 494 K CA 1.345 57.630 56.287 -0.003 0.000 0.932 494 K CB -0.091 32.413 32.500 0.006 0.000 0.715 494 K HN 0.419 nan 8.250 nan 0.000 0.437 495 Q N 0.372 120.163 119.800 -0.015 0.000 2.096 495 Q HA -0.221 4.027 4.340 -0.154 0.000 0.204 495 Q C 2.251 178.239 176.000 -0.021 0.000 0.982 495 Q CA 1.879 57.674 55.803 -0.014 0.000 0.850 495 Q CB -0.403 28.324 28.738 -0.017 0.000 0.901 495 Q HN 0.397 nan 8.270 nan 0.000 0.422 496 R N 1.158 121.639 120.500 -0.032 0.000 2.092 496 R HA -0.090 4.157 4.340 -0.154 0.000 0.231 496 R C 2.021 178.305 176.300 -0.027 0.000 1.119 496 R CA 1.127 57.207 56.100 -0.033 0.000 0.970 496 R CB -0.319 29.954 30.300 -0.045 0.000 0.864 496 R HN 0.239 nan 8.270 nan 0.000 0.440 497 L N 0.618 121.831 121.223 -0.017 0.000 2.156 497 L HA -0.079 4.168 4.340 -0.154 0.000 0.208 497 L C 2.728 179.579 176.870 -0.033 0.000 1.095 497 L CA 1.254 56.093 54.840 -0.002 0.000 0.770 497 L CB -0.387 41.700 42.059 0.046 0.000 0.914 497 L HN 0.351 nan 8.230 nan 0.000 0.439 498 Q N -0.586 119.196 119.800 -0.030 0.000 2.084 498 Q HA -0.169 4.078 4.340 -0.154 0.000 0.202 498 Q C 2.427 178.372 176.000 -0.091 0.000 0.978 498 Q CA 1.775 57.536 55.803 -0.069 0.000 0.844 498 Q CB 0.009 28.738 28.738 -0.016 0.000 0.898 498 Q HN 0.387 nan 8.270 nan 0.000 0.426 499 S N 0.794 116.462 115.700 -0.053 0.000 2.383 499 S HA -0.125 4.252 4.470 -0.154 0.000 0.227 499 S C 1.762 176.331 174.600 -0.052 0.000 1.026 499 S CA 0.717 58.890 58.200 -0.045 0.000 0.981 499 S CB -0.182 63.002 63.200 -0.027 0.000 0.818 499 S HN 0.243 nan 8.310 nan 0.000 0.472 500 L N 1.833 123.023 121.223 -0.055 0.000 1.994 500 L HA -0.032 4.215 4.340 -0.154 0.000 0.208 500 L C 2.177 179.000 176.870 -0.079 0.000 1.071 500 L CA 1.670 56.477 54.840 -0.055 0.000 0.745 500 L CB -0.775 41.258 42.059 -0.044 0.000 0.892 500 L HN 0.118 nan 8.230 nan 0.000 0.431 501 V N -0.029 119.813 119.914 -0.120 0.000 2.295 501 V HA -0.325 3.703 4.120 -0.154 0.000 0.246 501 V C 2.649 178.649 176.094 -0.156 0.000 1.049 501 V CA 2.195 64.392 62.300 -0.171 0.000 1.024 501 V CB -0.770 30.859 31.823 -0.323 0.000 0.648 501 V HN 0.531 nan 8.190 nan 0.000 0.447 502 K N -0.325 119.986 120.400 -0.149 0.000 2.009 502 K HA -0.239 3.988 4.320 -0.154 0.000 0.210 502 K C 2.370 178.937 176.600 -0.055 0.000 1.049 502 K CA 2.141 58.368 56.287 -0.100 0.000 0.929 502 K CB -0.479 31.976 32.500 -0.075 0.000 0.714 502 K HN 0.443 nan 8.250 nan 0.000 0.440 503 T N 0.346 114.875 114.554 -0.042 0.000 2.867 503 T HA -0.054 4.203 4.350 -0.154 0.000 0.268 503 T C 1.785 176.476 174.700 -0.016 0.000 1.057 503 T CA 1.200 63.289 62.100 -0.018 0.000 1.136 503 T CB -0.125 68.738 68.868 -0.009 0.000 0.874 503 T HN 0.228 nan 8.240 nan 0.000 0.466 504 I N 0.349 120.898 120.570 -0.035 0.000 2.202 504 I HA -0.105 3.972 4.170 -0.154 0.000 0.242 504 I C 2.483 178.598 176.117 -0.004 0.000 1.091 504 I CA 0.821 62.103 61.300 -0.030 0.000 1.368 504 I CB -0.232 37.738 38.000 -0.050 0.000 1.058 504 I HN 0.111 nan 8.210 nan 0.000 0.410 505 V N 0.443 120.343 119.914 -0.024 0.000 2.295 505 V HA -0.307 3.720 4.120 -0.154 0.000 0.246 505 V C 2.343 178.447 176.094 0.017 0.000 1.049 505 V CA 1.832 64.125 62.300 -0.012 0.000 1.024 505 V CB -0.733 31.049 31.823 -0.069 0.000 0.648 505 V HN 0.486 nan 8.190 nan 0.000 0.447 506 Q N 0.168 119.974 119.800 0.010 0.000 2.291 506 Q HA -0.131 4.117 4.340 -0.154 0.000 0.205 506 Q C 2.325 178.354 176.000 0.048 0.000 0.970 506 Q CA 1.613 57.433 55.803 0.028 0.000 0.876 506 Q CB -0.220 28.530 28.738 0.020 0.000 0.935 506 Q HN 0.795 nan 8.270 nan 0.000 0.455 507 S N -0.045 115.686 115.700 0.052 0.000 2.527 507 S HA -0.056 4.322 4.470 -0.154 0.000 0.222 507 S C 0.563 175.231 174.600 0.112 0.000 0.985 507 S CA 0.025 58.270 58.200 0.074 0.000 0.921 507 S CB 0.198 63.433 63.200 0.058 0.000 0.772 507 S HN 0.083 nan 8.310 nan 0.000 0.529 508 D N 2.594 123.070 120.400 0.126 0.000 2.441 508 D HA 0.274 4.822 4.640 -0.154 0.000 0.221 508 D C 0.933 177.327 176.300 0.157 0.000 1.156 508 D CA 0.004 54.123 54.000 0.198 0.000 0.896 508 D CB 1.163 42.115 40.800 0.255 0.000 1.028 508 D HN 0.366 nan 8.370 nan 0.000 0.509 509 S N 2.758 118.555 115.700 0.161 0.000 2.593 509 S HA -0.084 4.293 4.470 -0.154 0.000 0.217 509 S C 1.504 176.185 174.600 0.135 0.000 0.966 509 S CA -0.175 58.098 58.200 0.121 0.000 0.914 509 S CB -0.195 63.073 63.200 0.112 0.000 0.776 509 S HN 0.571 nan 8.310 nan 0.000 0.523 510 Y N 1.125 121.431 120.300 0.010 0.000 2.353 510 Y HA 0.382 4.840 4.550 -0.154 0.000 0.294 510 Y C 0.319 176.206 175.900 -0.023 0.000 1.135 510 Y CA -0.319 57.749 58.100 -0.054 0.000 1.176 510 Y CB 0.007 38.359 38.460 -0.180 0.000 1.124 510 Y HN 0.293 nan 8.280 nan 0.000 0.537 511 Y N 2.034 122.140 120.300 -0.324 0.000 2.360 511 Y HA 0.340 4.797 4.550 -0.155 0.000 0.337 511 Y C -0.839 174.995 175.900 -0.109 0.000 1.039 511 Y CA -1.867 56.038 58.100 -0.325 0.000 1.109 511 Y CB 0.731 39.108 38.460 -0.139 0.000 1.201 511 Y HN 0.090 nan 8.280 nan 0.000 0.458 512 D N 5.229 125.185 120.400 -0.741 0.000 2.393 512 D HA 0.011 4.559 4.640 -0.154 0.000 0.232 512 D C 1.001 176.900 176.300 -0.668 0.000 1.192 512 D CA 0.261 53.965 54.000 -0.492 0.000 0.882 512 D CB 1.137 41.744 40.800 -0.321 0.000 1.038 512 D HN 0.581 nan 8.370 nan 0.000 0.499 513 V N 4.994 124.704 119.914 -0.340 0.000 2.370 513 V HA -0.295 3.732 4.120 -0.154 0.000 0.252 513 V C 1.671 177.590 176.094 -0.292 0.000 1.068 513 V CA 1.814 63.962 62.300 -0.253 0.000 1.061 513 V CB -0.675 30.980 31.823 -0.278 0.000 0.656 513 V HN 0.569 nan 8.190 nan 0.000 0.455 514 F N 0.373 120.241 119.950 -0.136 0.000 2.408 514 F HA -0.047 4.387 4.527 -0.155 0.000 0.300 514 F C 2.256 178.001 175.800 -0.091 0.000 1.090 514 F CA 1.332 59.283 58.000 -0.083 0.000 1.427 514 F CB -0.428 38.530 39.000 -0.070 0.000 1.070 514 F HN 0.161 nan 8.300 nan 0.000 0.549 515 K N -0.449 119.919 120.400 -0.054 0.000 2.442 515 K HA -0.121 4.106 4.320 -0.154 0.000 0.198 515 K C 0.800 177.448 176.600 0.079 0.000 1.042 515 K CA 0.806 57.072 56.287 -0.035 0.000 0.958 515 K CB -0.161 32.223 32.500 -0.194 0.000 0.766 515 K HN 0.086 nan 8.250 nan 0.000 0.474 516 N N 0.437 119.194 118.700 0.096 0.000 2.365 516 N HA 0.146 4.794 4.740 -0.154 0.000 0.257 516 N C -1.344 174.187 175.510 0.035 0.000 1.287 516 N CA -0.053 53.058 53.050 0.101 0.000 0.882 516 N CB 0.541 39.133 38.487 0.175 0.000 1.250 516 N HN -0.041 nan 8.380 nan 0.000 0.507 517 L N 1.469 122.708 121.223 0.028 0.000 2.313 517 L HA 0.412 4.659 4.340 -0.154 0.000 0.273 517 L C 0.490 177.368 176.870 0.014 0.000 1.028 517 L CA -0.487 54.359 54.840 0.009 0.000 0.871 517 L CB 1.169 43.239 42.059 0.019 0.000 1.242 517 L HN -0.187 nan 8.230 nan 0.000 0.434 518 K N 1.547 121.926 120.400 -0.035 0.000 2.500 518 K HA 0.197 4.424 4.320 -0.154 0.000 0.206 518 K C 0.378 176.880 176.600 -0.164 0.000 1.034 518 K CA -0.028 56.212 56.287 -0.078 0.000 1.179 518 K CB 0.225 32.681 32.500 -0.073 0.000 0.884 518 K HN 0.607 nan 8.250 nan 0.000 0.493 519 T N -3.868 110.585 114.554 -0.169 0.000 2.883 519 T HA 0.358 4.616 4.350 -0.154 0.000 0.301 519 T C 0.552 175.146 174.700 -0.177 0.000 1.158 519 T CA -0.721 61.216 62.100 -0.271 0.000 1.007 519 T CB 0.731 69.492 68.868 -0.179 0.000 1.186 519 T HN -0.069 nan 8.240 nan 0.000 0.499 520 Y N 0.684 121.041 120.300 0.096 0.000 2.293 520 Y HA 0.129 4.585 4.550 -0.157 0.000 0.291 520 Y C 2.552 178.476 175.900 0.040 0.000 1.137 520 Y CA 0.927 59.103 58.100 0.127 0.000 1.202 520 Y CB -0.510 38.090 38.460 0.233 0.000 0.990 520 Y HN 0.614 nan 8.280 nan 0.000 0.537 521 K N 0.615 121.072 120.400 0.094 0.000 2.097 521 K HA -0.121 4.106 4.320 -0.154 0.000 0.205 521 K C 1.418 177.930 176.600 -0.146 0.000 1.050 521 K CA 1.635 57.808 56.287 -0.190 0.000 0.938 521 K CB -0.327 32.029 32.500 -0.240 0.000 0.718 521 K HN 0.145 nan 8.250 nan 0.000 0.442 522 D N 0.071 120.425 120.400 -0.076 0.000 2.144 522 D HA -0.090 4.457 4.640 -0.154 0.000 0.200 522 D C 1.930 178.232 176.300 0.003 0.000 0.978 522 D CA 1.097 55.053 54.000 -0.073 0.000 0.833 522 D CB 0.020 40.786 40.800 -0.056 0.000 0.961 522 D HN 0.258 nan 8.370 nan 0.000 0.470 523 I N 0.479 121.109 120.570 0.100 0.000 2.202 523 I HA -0.243 3.835 4.170 -0.154 0.000 0.242 523 I C 2.589 178.838 176.117 0.219 0.000 1.091 523 I CA 0.735 62.195 61.300 0.268 0.000 1.368 523 I CB -0.193 37.986 38.000 0.299 0.000 1.058 523 I HN -0.070 nan 8.210 nan 0.000 0.410 524 S N 1.065 116.817 115.700 0.087 0.000 2.359 524 S HA -0.186 4.191 4.470 -0.154 0.000 0.224 524 S C 2.117 176.712 174.600 -0.009 0.000 1.035 524 S CA 1.447 59.656 58.200 0.015 0.000 1.018 524 S CB -0.388 62.762 63.200 -0.083 0.000 0.876 524 S HN 0.307 nan 8.310 nan 0.000 0.448 525 L N 0.327 121.491 121.223 -0.099 0.000 2.012 525 L HA -0.152 4.095 4.340 -0.154 0.000 0.210 525 L C 2.737 179.636 176.870 0.049 0.000 1.073 525 L CA 1.888 56.615 54.840 -0.189 0.000 0.748 525 L CB -0.438 41.310 42.059 -0.517 0.000 0.891 525 L HN 0.426 nan 8.230 nan 0.000 0.431 526 M N -0.506 119.182 119.600 0.146 0.000 2.159 526 M HA -0.222 4.165 4.480 -0.154 0.000 0.263 526 M C 2.187 178.625 176.300 0.230 0.000 1.063 526 M CA 1.792 57.238 55.300 0.243 0.000 1.110 526 M CB -0.303 32.283 32.600 -0.022 0.000 1.374 526 M HN 0.145 nan 8.290 nan 0.000 0.411 527 Q N -0.832 119.130 119.800 0.270 0.000 2.050 527 Q HA -0.151 4.097 4.340 -0.154 0.000 0.202 527 Q C 2.119 178.195 176.000 0.126 0.000 0.980 527 Q CA 2.160 58.101 55.803 0.229 0.000 0.840 527 Q CB -0.345 28.486 28.738 0.154 0.000 0.898 527 Q HN 0.764 nan 8.270 nan 0.000 0.424 528 S N 0.746 116.502 115.700 0.094 0.000 2.402 528 S HA -0.112 4.266 4.470 -0.154 0.000 0.229 528 S C 1.899 176.544 174.600 0.075 0.000 1.021 528 S CA 0.581 58.819 58.200 0.063 0.000 0.974 528 S CB -0.395 62.827 63.200 0.037 0.000 0.800 528 S HN 0.333 nan 8.310 nan 0.000 0.484 529 L N 0.985 122.278 121.223 0.117 0.000 2.027 529 L HA 0.064 4.311 4.340 -0.154 0.000 0.206 529 L C 2.367 179.263 176.870 0.043 0.000 1.074 529 L CA 1.633 56.528 54.840 0.092 0.000 0.745 529 L CB -0.645 41.481 42.059 0.111 0.000 0.898 529 L HN 0.397 nan 8.230 nan 0.000 0.433 530 L N -0.174 121.085 121.223 0.060 0.000 2.141 530 L HA -0.147 4.100 4.340 -0.154 0.000 0.209 530 L C 2.551 179.448 176.870 0.045 0.000 1.094 530 L CA 1.358 56.227 54.840 0.048 0.000 0.763 530 L CB -0.350 41.760 42.059 0.086 0.000 0.908 530 L HN 0.402 nan 8.230 nan 0.000 0.437 531 S N -2.657 113.073 115.700 0.049 0.000 2.575 531 S HA -0.019 4.358 4.470 -0.154 0.000 0.215 531 S C 0.654 175.269 174.600 0.025 0.000 0.966 531 S CA -0.379 57.841 58.200 0.034 0.000 0.911 531 S CB -0.162 63.057 63.200 0.031 0.000 0.780 531 S HN 0.214 nan 8.310 nan 0.000 0.514 532 D N 2.010 122.425 120.400 0.026 0.000 2.393 532 D HA 0.534 5.082 4.640 -0.154 0.000 0.232 532 D C 1.108 177.416 176.300 0.014 0.000 1.192 532 D CA -0.012 53.999 54.000 0.020 0.000 0.882 532 D CB 1.156 41.970 40.800 0.024 0.000 1.038 532 D HN 0.210 nan 8.370 nan 0.000 0.499 533 A N 3.198 126.025 122.820 0.011 0.000 2.070 533 A HA -0.041 4.186 4.320 -0.154 0.000 0.220 533 A C 2.005 179.593 177.584 0.007 0.000 1.159 533 A CA 1.463 53.505 52.037 0.009 0.000 0.656 533 A CB -0.386 18.619 19.000 0.007 0.000 0.800 533 A HN 0.601 nan 8.150 nan 0.000 0.453 534 G N -1.051 107.753 108.800 0.007 0.000 2.534 534 G HA2 0.211 4.078 3.960 -0.154 0.000 0.217 534 G HA3 0.211 4.078 3.960 -0.154 0.000 0.217 534 G C 0.440 175.341 174.900 0.003 0.000 1.128 534 G CA 0.708 45.811 45.100 0.005 0.000 0.784 534 G HN 0.281 nan 8.290 nan 0.000 0.542 535 V N 1.650 121.566 119.914 0.004 0.000 2.364 535 V HA 0.596 4.623 4.120 -0.154 0.000 0.272 535 V C 0.684 176.776 176.094 -0.004 0.000 1.036 535 V CA -1.121 61.178 62.300 -0.001 0.000 0.880 535 V CB 0.709 32.531 31.823 -0.002 0.000 0.991 535 V HN 0.379 nan 8.190 nan 0.000 0.460 536 A N 4.150 126.967 122.820 -0.005 0.000 2.477 536 A HA 0.462 4.689 4.320 -0.154 0.000 0.246 536 A C 0.583 178.163 177.584 -0.006 0.000 1.078 536 A CA 0.177 52.212 52.037 -0.003 0.000 0.770 536 A CB 0.433 19.432 19.000 -0.002 0.000 1.011 536 A HN 0.861 nan 8.150 nan 0.000 0.494 537 S N 2.360 118.060 115.700 0.000 0.000 2.395 537 S HA 0.493 4.870 4.470 -0.154 0.000 0.207 537 S C -0.919 173.687 174.600 0.011 0.000 1.454 537 S CA -0.461 57.740 58.200 0.001 0.000 1.211 537 S CB -0.169 63.032 63.200 0.001 0.000 1.093 537 S HN 0.645 nan 8.310 nan 0.000 0.472 538 V N 5.516 125.439 119.914 0.014 0.000 2.513 538 V HA 0.532 4.559 4.120 -0.154 0.000 0.299 538 V C -2.194 173.922 176.094 0.037 0.000 1.035 538 V CA -2.099 60.216 62.300 0.025 0.000 0.889 538 V CB 1.591 33.428 31.823 0.023 0.000 0.988 538 V HN 0.594 nan 8.190 nan 0.000 0.440 539 P HA 0.129 nan 4.420 nan 0.000 0.262 539 P C -0.163 177.194 177.300 0.095 0.000 1.182 539 P CA 0.059 63.205 63.100 0.076 0.000 0.761 539 P CB 0.329 32.083 31.700 0.089 0.000 0.795 540 R N 1.157 121.722 120.500 0.108 0.000 2.679 540 R HA 0.210 4.458 4.340 -0.154 0.000 0.268 540 R C 1.073 177.519 176.300 0.243 0.000 1.044 540 R CA 0.211 56.397 56.100 0.142 0.000 1.105 540 R CB 0.153 30.516 30.300 0.106 0.000 0.989 540 R HN 0.424 nan 8.270 nan 0.000 0.447 541 T N 0.540 115.220 114.554 0.211 0.000 2.788 541 T HA 0.114 4.371 4.350 -0.154 0.000 0.280 541 T C 0.167 175.034 174.700 0.278 0.000 0.984 541 T CA -0.441 61.773 62.100 0.190 0.000 0.972 541 T CB 0.699 69.638 68.868 0.118 0.000 1.039 541 T HN 0.509 nan 8.240 nan 0.000 0.530 542 S N 1.517 117.277 115.700 0.099 0.000 2.572 542 S HA 0.456 4.833 4.470 -0.154 0.000 0.279 542 S C -1.004 173.672 174.600 0.126 0.000 1.341 542 S CA -0.142 58.040 58.200 -0.030 0.000 1.043 542 S CB -0.121 62.989 63.200 -0.151 0.000 0.887 542 S HN 0.653 nan 8.310 nan 0.000 0.516 543 Y N -0.534 119.802 120.300 0.061 0.000 2.677 543 Y HA 0.740 5.198 4.550 -0.154 0.000 0.334 543 Y C -1.663 174.252 175.900 0.024 0.000 1.196 543 Y CA -1.471 56.652 58.100 0.039 0.000 1.059 543 Y CB 1.029 39.522 38.460 0.054 0.000 1.315 543 Y HN 0.506 nan 8.280 nan 0.000 0.455 544 L N 2.361 123.720 121.223 0.227 0.000 2.528 544 L HA 0.645 4.892 4.340 -0.154 0.000 0.267 544 L C -1.403 175.484 176.870 0.028 0.000 0.961 544 L CA -0.320 54.587 54.840 0.111 0.000 0.866 544 L CB 1.954 44.029 42.059 0.028 0.000 1.248 544 L HN 0.829 nan 8.230 nan 0.000 0.404 545 S N 3.290 118.954 115.700 -0.060 0.000 2.433 545 S HA 0.682 5.060 4.470 -0.154 0.000 0.310 545 S C -0.007 174.266 174.600 -0.544 0.000 1.097 545 S CA -0.447 57.499 58.200 -0.423 0.000 1.103 545 S CB 1.631 64.362 63.200 -0.781 0.000 0.992 545 S HN 0.645 nan 8.310 nan 0.000 0.469 546 A N 3.454 126.003 122.820 -0.452 0.000 2.582 546 A HA 0.549 4.776 4.320 -0.154 0.000 0.336 546 A C -0.497 176.901 177.584 -0.309 0.000 1.445 546 A CA -0.508 51.336 52.037 -0.321 0.000 0.997 546 A CB -0.613 18.237 19.000 -0.250 0.000 1.148 546 A HN 0.695 nan 8.150 nan 0.000 0.514 547 F N 2.118 122.035 119.950 -0.055 0.000 2.659 547 F HA 0.114 4.548 4.527 -0.154 0.000 0.360 547 F C 1.386 177.132 175.800 -0.090 0.000 1.218 547 F CA -0.551 57.414 58.000 -0.059 0.000 1.317 547 F CB -0.461 38.513 39.000 -0.044 0.000 1.697 547 F HN 0.549 nan 8.300 nan 0.000 0.637 548 N N 0.834 119.538 118.700 0.005 0.000 2.272 548 N HA -0.153 4.495 4.740 -0.154 0.000 0.185 548 N C 1.859 177.355 175.510 -0.025 0.000 1.014 548 N CA 0.871 53.903 53.050 -0.030 0.000 0.870 548 N CB 0.136 38.547 38.487 -0.128 0.000 0.975 548 N HN 0.202 nan 8.380 nan 0.000 0.433 549 K N 0.806 121.160 120.400 -0.076 0.000 2.442 549 K HA -0.007 4.221 4.320 -0.154 0.000 0.198 549 K C 1.572 177.985 176.600 -0.311 0.000 1.042 549 K CA 0.512 56.629 56.287 -0.283 0.000 0.958 549 K CB -0.111 32.029 32.500 -0.600 0.000 0.766 549 K HN 0.507 nan 8.250 nan 0.000 0.474 550 M N -2.217 117.299 119.600 -0.141 0.000 2.414 550 M HA 0.269 4.657 4.480 -0.154 0.000 0.393 550 M C -1.106 175.186 176.300 -0.014 0.000 1.055 550 M CA -0.107 55.128 55.300 -0.109 0.000 0.937 550 M CB 0.765 33.278 32.600 -0.144 0.000 1.631 550 M HN -0.218 nan 8.290 nan 0.000 0.567 551 D N 2.145 122.555 120.400 0.017 0.000 2.708 551 D HA -0.109 4.439 4.640 -0.154 0.000 0.236 551 D C -0.752 175.581 176.300 0.054 0.000 1.146 551 D CA 1.054 55.082 54.000 0.046 0.000 0.662 551 D CB -0.514 40.332 40.800 0.076 0.000 1.059 551 D HN 0.519 nan 8.370 nan 0.000 0.428 552 K N -0.178 120.273 120.400 0.084 0.000 2.435 552 K HA 0.665 4.892 4.320 -0.154 0.000 0.251 552 K C 0.033 176.730 176.600 0.162 0.000 0.954 552 K CA -0.510 55.838 56.287 0.101 0.000 0.820 552 K CB 2.270 34.828 32.500 0.097 0.000 1.292 552 K HN -0.132 nan 8.250 nan 0.000 0.436 553 T N 0.535 115.145 114.554 0.092 0.000 2.921 553 T HA 0.609 4.866 4.350 -0.154 0.000 0.297 553 T C -1.196 173.566 174.700 0.103 0.000 1.013 553 T CA -0.679 61.457 62.100 0.060 0.000 0.990 553 T CB 1.724 70.595 68.868 0.006 0.000 1.023 553 T HN 0.606 nan 8.240 nan 0.000 0.447 554 A N 3.890 126.784 122.820 0.125 0.000 2.331 554 A HA 0.884 5.111 4.320 -0.154 0.000 0.320 554 A C -0.562 177.150 177.584 0.214 0.000 1.138 554 A CA -0.770 51.395 52.037 0.212 0.000 0.790 554 A CB 1.140 20.341 19.000 0.335 0.000 1.206 554 A HN 0.861 nan 8.150 nan 0.000 0.470 555 M N 2.964 122.707 119.600 0.238 0.000 2.457 555 M HA 0.679 5.066 4.480 -0.154 0.000 0.300 555 M C -2.349 173.932 176.300 -0.031 0.000 1.141 555 M CA -0.646 54.725 55.300 0.118 0.000 0.901 555 M CB 2.057 34.804 32.600 0.245 0.000 1.687 555 M HN 0.792 nan 8.290 nan 0.000 0.449 556 Y N 4.070 124.021 120.300 -0.582 0.000 2.396 556 Y HA 0.456 4.914 4.550 -0.154 0.000 0.332 556 Y C -1.622 173.905 175.900 -0.623 0.000 1.034 556 Y CA -0.930 56.744 58.100 -0.709 0.000 1.057 556 Y CB 1.400 39.146 38.460 -1.190 0.000 1.220 556 Y HN 0.762 nan 8.280 nan 0.000 0.440 557 N N 4.401 122.215 118.700 -1.477 0.000 2.511 557 N HA 0.388 5.035 4.740 -0.154 0.000 0.249 557 N C 0.021 174.775 175.510 -1.259 0.000 0.971 557 N CA 0.488 52.831 53.050 -1.178 0.000 0.938 557 N CB 1.869 39.626 38.487 -1.218 0.000 1.131 557 N HN 0.890 nan 8.380 nan 0.000 0.505 558 A N 3.256 125.567 122.820 -0.848 0.000 2.016 558 A HA -0.070 4.158 4.320 -0.154 0.000 0.217 558 A C 1.800 179.269 177.584 -0.192 0.000 1.162 558 A CA 0.944 52.737 52.037 -0.407 0.000 0.662 558 A CB -0.292 18.677 19.000 -0.050 0.000 0.812 558 A HN 0.821 nan 8.150 nan 0.000 0.450 559 E N 0.197 120.284 120.200 -0.189 0.000 2.047 559 E HA -0.169 4.088 4.350 -0.154 0.000 0.191 559 E C 1.565 178.138 176.600 -0.045 0.000 0.987 559 E CA 1.276 57.626 56.400 -0.085 0.000 0.799 559 E CB -0.061 29.597 29.700 -0.070 0.000 0.752 559 E HN 0.551 nan 8.360 nan 0.000 0.449 560 K N -1.058 119.307 120.400 -0.058 0.000 2.361 560 K HA 0.115 4.343 4.320 -0.154 0.000 0.194 560 K C 0.547 177.208 176.600 0.102 0.000 1.032 560 K CA 0.540 56.869 56.287 0.071 0.000 1.048 560 K CB 0.989 33.620 32.500 0.217 0.000 0.842 560 K HN 0.274 nan 8.250 nan 0.000 0.526 561 G N 2.817 111.588 108.800 -0.048 0.000 2.326 561 G HA2 -0.242 3.626 3.960 -0.154 0.000 0.286 561 G HA3 -0.242 3.626 3.960 -0.154 0.000 0.286 561 G C -0.346 174.684 174.900 0.216 0.000 1.096 561 G CA 0.290 45.421 45.100 0.051 0.000 1.003 561 G HN 0.347 nan 8.290 nan 0.000 0.503 562 F N -1.194 118.763 119.950 0.012 0.000 2.613 562 F HA 0.869 5.304 4.527 -0.154 0.000 0.310 562 F C 0.165 176.109 175.800 0.240 0.000 1.085 562 F CA -1.301 56.798 58.000 0.165 0.000 0.945 562 F CB 1.110 40.180 39.000 0.117 0.000 1.298 562 F HN 0.461 nan 8.300 nan 0.000 0.455 563 G N 1.119 110.297 108.800 0.630 0.000 2.473 563 G HA2 0.662 4.530 3.960 -0.154 0.000 0.321 563 G HA3 0.662 4.530 3.960 -0.154 0.000 0.321 563 G C -2.533 172.850 174.900 0.804 0.000 1.200 563 G CA -0.921 44.539 45.100 0.600 0.000 0.963 563 G HN 0.871 nan 8.290 nan 0.000 0.483 564 F N 0.611 120.853 119.950 0.487 0.000 2.574 564 F HA 0.683 5.117 4.527 -0.154 0.000 0.313 564 F C -0.067 175.966 175.800 0.388 0.000 1.130 564 F CA -0.785 57.499 58.000 0.473 0.000 0.936 564 F CB 2.192 41.448 39.000 0.426 0.000 1.219 564 F HN 0.741 nan 8.300 nan 0.000 0.445 565 G N 5.682 114.329 108.800 -0.255 0.000 2.544 565 G HA2 0.567 4.434 3.960 -0.154 0.000 0.313 565 G HA3 0.567 4.434 3.960 -0.154 0.000 0.313 565 G C -2.479 172.139 174.900 -0.470 0.000 1.316 565 G CA -0.696 44.274 45.100 -0.217 0.000 0.944 565 G HN 0.666 nan 8.290 nan 0.000 0.489 566 L N 2.342 123.347 121.223 -0.364 0.000 2.298 566 L HA 0.686 4.933 4.340 -0.154 0.000 0.284 566 L C 0.171 176.955 176.870 -0.144 0.000 1.013 566 L CA -0.570 54.063 54.840 -0.344 0.000 0.824 566 L CB 1.863 43.684 42.059 -0.396 0.000 1.221 566 L HN 0.370 nan 8.230 nan 0.000 0.418 567 S N 6.041 121.720 115.700 -0.036 0.000 2.461 567 S HA 0.748 5.126 4.470 -0.154 0.000 0.322 567 S C -0.475 174.183 174.600 0.098 0.000 1.063 567 S CA -0.545 57.697 58.200 0.069 0.000 1.120 567 S CB -0.182 63.142 63.200 0.207 0.000 0.968 567 S HN 0.576 nan 8.310 nan 0.000 0.467 568 L N 3.898 125.187 121.223 0.109 0.000 2.183 568 L HA 0.863 5.111 4.340 -0.154 0.000 0.253 568 L C -0.728 176.363 176.870 0.370 0.000 1.048 568 L CA -1.300 53.676 54.840 0.226 0.000 0.890 568 L CB 1.405 43.520 42.059 0.093 0.000 1.476 568 L HN 0.681 nan 8.230 nan 0.000 0.455 569 F N -1.134 118.902 119.950 0.145 0.000 2.741 569 F HA 0.820 5.254 4.527 -0.154 0.000 0.313 569 F C -0.665 175.225 175.800 0.151 0.000 1.153 569 F CA -0.568 57.510 58.000 0.130 0.000 0.931 569 F CB 1.262 40.352 39.000 0.151 0.000 1.335 569 F HN 0.578 nan 8.300 nan 0.000 0.460 570 S N -0.441 115.272 115.700 0.022 0.000 2.929 570 S HA 0.418 4.795 4.470 -0.154 0.000 0.311 570 S C 0.348 174.969 174.600 0.034 0.000 1.213 570 S CA -0.060 58.085 58.200 -0.091 0.000 0.908 570 S CB 0.597 63.789 63.200 -0.012 0.000 1.287 570 S HN 1.468 nan 8.310 nan 0.000 0.594 571 S N 0.455 116.172 115.700 0.029 0.000 2.469 571 S HA -0.043 4.334 4.470 -0.154 0.000 0.238 571 S C 1.394 176.040 174.600 0.077 0.000 0.998 571 S CA 0.661 58.899 58.200 0.063 0.000 0.957 571 S CB -0.636 62.592 63.200 0.047 0.000 0.764 571 S HN 0.674 nan 8.310 nan 0.000 0.514 572 R N 1.413 121.954 120.500 0.068 0.000 2.280 572 R HA 0.168 4.415 4.340 -0.154 0.000 0.195 572 R C 0.298 176.639 176.300 0.069 0.000 0.935 572 R CA 0.917 57.052 56.100 0.058 0.000 1.033 572 R CB 0.157 30.477 30.300 0.033 0.000 0.964 572 R HN 0.640 nan 8.270 nan 0.000 0.489 573 T N -2.159 112.469 114.554 0.124 0.000 2.900 573 T HA 0.406 4.663 4.350 -0.154 0.000 0.303 573 T C -0.784 174.054 174.700 0.229 0.000 1.142 573 T CA -0.969 61.212 62.100 0.136 0.000 1.007 573 T CB 1.871 70.811 68.868 0.119 0.000 1.156 573 T HN -0.119 nan 8.240 nan 0.000 0.490 574 L N 3.109 124.400 121.223 0.113 0.000 2.397 574 L HA 0.340 4.588 4.340 -0.154 0.000 0.271 574 L C 1.495 178.329 176.870 -0.060 0.000 1.148 574 L CA -0.183 54.686 54.840 0.048 0.000 0.825 574 L CB 0.568 42.604 42.059 -0.037 0.000 1.117 574 L HN 0.886 nan 8.230 nan 0.000 0.456 575 N N 2.820 121.300 118.700 -0.366 0.000 2.080 575 N HA -0.119 4.528 4.740 -0.154 0.000 0.189 575 N C -0.433 174.978 175.510 -0.164 0.000 1.036 575 N CA 1.667 54.277 53.050 -0.734 0.000 0.846 575 N CB -0.478 37.100 38.487 -1.516 0.000 1.015 575 N HN 0.587 nan 8.380 nan 0.000 0.423 576 Y N -2.331 117.815 120.300 -0.255 0.000 2.571 576 Y HA 0.612 5.069 4.550 -0.154 0.000 0.341 576 Y C -1.231 174.601 175.900 -0.115 0.000 1.076 576 Y CA -1.833 56.157 58.100 -0.184 0.000 1.029 576 Y CB 0.875 39.224 38.460 -0.185 0.000 1.308 576 Y HN 0.070 nan 8.280 nan 0.000 0.461 577 E N 3.134 123.206 120.200 -0.213 0.000 2.134 577 E HA 0.231 4.489 4.350 -0.154 0.000 0.278 577 E C -1.660 174.891 176.600 -0.083 0.000 0.959 577 E CA -0.691 55.588 56.400 -0.201 0.000 0.783 577 E CB 0.671 30.361 29.700 -0.016 0.000 1.095 577 E HN 0.882 nan 8.360 nan 0.000 0.399 578 H N 7.069 125.974 119.070 -0.275 0.000 2.887 578 H HA 0.360 4.823 4.556 -0.154 0.000 0.300 578 H C -1.365 173.914 175.328 -0.081 0.000 1.038 578 H CA -0.891 55.083 56.048 -0.122 0.000 1.352 578 H CB 0.834 30.550 29.762 -0.077 0.000 1.473 578 H HN 0.434 nan 8.280 nan 0.000 0.503 579 M N 3.478 123.004 119.600 -0.123 0.000 2.578 579 M HA 0.161 4.548 4.480 -0.154 0.000 0.276 579 M C -0.365 175.892 176.300 -0.071 0.000 1.245 579 M CA -0.431 54.756 55.300 -0.188 0.000 0.871 579 M CB 1.708 34.246 32.600 -0.103 0.000 1.722 579 M HN 0.882 nan 8.290 nan 0.000 0.473 580 N N 1.569 120.223 118.700 -0.077 0.000 2.725 580 N HA -0.198 4.449 4.740 -0.154 0.000 0.249 580 N C -0.518 174.996 175.510 0.007 0.000 1.103 580 N CA 1.449 54.482 53.050 -0.027 0.000 0.707 580 N CB -1.131 37.337 38.487 -0.031 0.000 1.043 580 N HN 0.789 nan 8.380 nan 0.000 0.553 581 K N -2.041 118.378 120.400 0.032 0.000 3.341 581 K HA -0.243 3.985 4.320 -0.154 0.000 0.305 581 K C -0.692 175.991 176.600 0.138 0.000 1.270 581 K CA 1.561 57.922 56.287 0.122 0.000 0.897 581 K CB -0.917 31.627 32.500 0.074 0.000 1.264 581 K HN 0.596 nan 8.250 nan 0.000 0.468 582 E N 0.635 120.926 120.200 0.151 0.000 2.183 582 E HA 0.337 4.595 4.350 -0.154 0.000 0.271 582 E C -0.245 176.436 176.600 0.134 0.000 0.919 582 E CA -1.135 55.326 56.400 0.102 0.000 0.781 582 E CB 1.258 30.982 29.700 0.040 0.000 1.140 582 E HN 0.206 nan 8.360 nan 0.000 0.402 583 N N 2.082 120.780 118.700 -0.002 0.000 2.771 583 N HA -0.170 4.477 4.740 -0.154 0.000 0.249 583 N C -0.182 175.173 175.510 -0.259 0.000 1.069 583 N CA 0.529 53.512 53.050 -0.112 0.000 0.688 583 N CB -0.788 37.666 38.487 -0.055 0.000 0.928 583 N HN 0.541 nan 8.380 nan 0.000 0.551 584 K N 0.003 120.160 120.400 -0.405 0.000 2.283 584 K HA 0.019 4.247 4.320 -0.154 0.000 0.202 584 K C 0.777 176.851 176.600 -0.875 0.000 1.048 584 K CA 1.004 56.867 56.287 -0.706 0.000 0.948 584 K CB 0.116 32.365 32.500 -0.418 0.000 0.742 584 K HN 0.380 nan 8.250 nan 0.000 0.458 585 R N -0.191 119.705 120.500 -1.006 0.000 2.748 585 R HA 0.139 4.387 4.340 -0.154 0.000 0.395 585 R C 0.610 175.987 176.300 -1.538 0.000 1.128 585 R CA -0.114 54.878 56.100 -1.847 0.000 1.042 585 R CB 1.180 30.657 30.300 -1.372 0.000 1.392 585 R HN 0.058 nan 8.270 nan 0.000 0.582 586 G N 0.032 108.104 108.800 -1.213 0.000 3.383 586 G HA2 -0.048 3.820 3.960 -0.154 0.000 0.251 586 G HA3 -0.048 3.820 3.960 -0.154 0.000 0.251 586 G C 0.726 174.855 174.900 -1.285 0.000 1.203 586 G CA -0.420 44.161 45.100 -0.865 0.000 0.852 586 G HN 0.318 nan 8.290 nan 0.000 0.531 587 W N 0.536 120.949 121.300 -1.478 0.000 2.290 587 W HA -0.183 4.385 4.660 -0.154 0.000 0.318 587 W C 0.900 176.849 176.519 -0.950 0.000 1.248 587 W CA 0.860 57.236 57.345 -1.614 0.000 1.263 587 W CB -0.856 27.634 29.460 -1.617 0.000 1.147 587 W HN 0.392 nan 8.180 nan 0.000 0.494 588 Y N 0.354 120.602 120.300 -0.086 0.000 2.607 588 Y HA 0.114 4.572 4.550 -0.154 0.000 0.266 588 Y C 2.103 178.043 175.900 0.065 0.000 1.178 588 Y CA 0.330 58.467 58.100 0.062 0.000 1.226 588 Y CB -1.250 37.287 38.460 0.129 0.000 1.144 588 Y HN -0.116 nan 8.280 nan 0.000 0.528 589 T N -4.601 110.009 114.554 0.092 0.000 3.163 589 T HA -0.017 4.240 4.350 -0.154 0.000 0.260 589 T C 1.227 176.043 174.700 0.194 0.000 1.156 589 T CA 1.103 63.295 62.100 0.153 0.000 1.072 589 T CB -0.125 68.803 68.868 0.101 0.000 0.937 589 T HN 0.138 nan 8.240 nan 0.000 0.528 590 S N 0.504 116.329 115.700 0.208 0.000 2.900 590 S HA 0.202 4.580 4.470 -0.154 0.000 0.253 590 S C -0.231 174.674 174.600 0.508 0.000 1.029 590 S CA -0.471 57.899 58.200 0.284 0.000 1.096 590 S CB 0.388 63.695 63.200 0.178 0.000 1.067 590 S HN 0.329 nan 8.310 nan 0.000 0.610 591 D N 2.211 122.894 120.400 0.473 0.000 3.038 591 D HA 0.389 4.936 4.640 -0.154 0.000 0.243 591 D C 1.108 177.560 176.300 0.253 0.000 1.245 591 D CA 0.351 54.650 54.000 0.499 0.000 0.871 591 D CB -0.284 40.788 40.800 0.454 0.000 1.089 591 D HN 0.452 nan 8.370 nan 0.000 0.464 592 G N 1.239 110.238 108.800 0.332 0.000 2.171 592 G HA2 -0.308 3.560 3.960 -0.154 0.000 0.238 592 G HA3 -0.308 3.560 3.960 -0.154 0.000 0.238 592 G C 0.285 175.419 174.900 0.391 0.000 1.039 592 G CA -0.010 45.324 45.100 0.390 0.000 0.759 592 G HN 0.412 nan 8.290 nan 0.000 0.501 593 M N 0.437 120.199 119.600 0.271 0.000 2.233 593 M HA 0.684 5.071 4.480 -0.154 0.000 0.350 593 M C 0.370 176.809 176.300 0.231 0.000 1.176 593 M CA -0.765 54.677 55.300 0.237 0.000 1.150 593 M CB 0.314 33.001 32.600 0.145 0.000 1.530 593 M HN 0.556 nan 8.290 nan 0.000 0.459 594 F N 3.413 123.426 119.950 0.106 0.000 2.561 594 F HA 0.722 5.156 4.527 -0.154 0.000 0.321 594 F C -2.320 173.440 175.800 -0.068 0.000 1.065 594 F CA -0.977 57.052 58.000 0.048 0.000 0.934 594 F CB 0.939 40.175 39.000 0.395 0.000 1.215 594 F HN 0.472 nan 8.300 nan 0.000 0.471 595 Y N 2.752 122.929 120.300 -0.206 0.000 2.462 595 Y HA 0.652 5.109 4.550 -0.154 0.000 0.346 595 Y C -1.142 174.729 175.900 -0.049 0.000 0.976 595 Y CA -1.110 56.791 58.100 -0.333 0.000 1.044 595 Y CB 2.164 40.319 38.460 -0.508 0.000 1.230 595 Y HN 0.805 nan 8.280 nan 0.000 0.455 596 L N 3.805 125.070 121.223 0.071 0.000 2.349 596 L HA 0.568 4.816 4.340 -0.154 0.000 0.278 596 L C -2.091 174.746 176.870 -0.056 0.000 0.996 596 L CA -0.875 54.096 54.840 0.218 0.000 0.825 596 L CB 0.659 42.886 42.059 0.281 0.000 1.243 596 L HN 0.482 nan 8.230 nan 0.000 0.412 597 Y N 5.398 125.923 120.300 0.375 0.000 2.417 597 Y HA 0.470 4.928 4.550 -0.154 0.000 0.336 597 Y C 0.303 176.375 175.900 0.285 0.000 0.961 597 Y CA -0.595 57.689 58.100 0.307 0.000 1.215 597 Y CB 0.644 39.278 38.460 0.289 0.000 1.120 597 Y HN 0.794 nan 8.280 nan 0.000 0.499 598 N N -0.067 118.797 118.700 0.273 0.000 3.255 598 N HA 0.352 4.999 4.740 -0.154 0.000 0.359 598 N C 1.448 177.071 175.510 0.187 0.000 1.463 598 N CA -0.320 52.866 53.050 0.226 0.000 0.695 598 N CB -0.267 38.288 38.487 0.114 0.000 1.581 598 N HN 0.458 nan 8.380 nan 0.000 0.622 599 G N -1.451 107.430 108.800 0.134 0.000 2.479 599 G HA2 -0.201 3.666 3.960 -0.154 0.000 0.220 599 G HA3 -0.201 3.666 3.960 -0.154 0.000 0.220 599 G C -0.005 174.942 174.900 0.078 0.000 1.115 599 G CA 1.060 46.224 45.100 0.107 0.000 0.757 599 G HN 0.716 nan 8.290 nan 0.000 0.560 600 D N 0.277 120.708 120.400 0.053 0.000 2.483 600 D HA 0.244 4.792 4.640 -0.154 0.000 0.220 600 D C 1.425 177.738 176.300 0.022 0.000 1.173 600 D CA -0.553 53.452 54.000 0.008 0.000 0.964 600 D CB 0.441 41.230 40.800 -0.019 0.000 1.046 600 D HN -0.108 nan 8.370 nan 0.000 0.517 601 L N 2.389 123.626 121.223 0.024 0.000 2.353 601 L HA -0.088 4.160 4.340 -0.154 0.000 0.220 601 L C 2.308 179.044 176.870 -0.223 0.000 1.133 601 L CA 1.161 56.047 54.840 0.076 0.000 0.798 601 L CB -0.678 41.474 42.059 0.155 0.000 0.922 601 L HN 0.443 nan 8.230 nan 0.000 0.445 602 S N -2.687 112.693 115.700 -0.533 0.000 2.575 602 S HA -0.099 4.279 4.470 -0.154 0.000 0.215 602 S C 1.996 176.410 174.600 -0.310 0.000 0.966 602 S CA -0.107 57.631 58.200 -0.769 0.000 0.911 602 S CB -0.630 62.160 63.200 -0.683 0.000 0.780 602 S HN 0.519 nan 8.310 nan 0.000 0.514 603 H N 1.307 120.185 119.070 -0.320 0.000 2.267 603 H HA -0.209 4.254 4.556 -0.154 0.000 0.291 603 H C 0.517 175.468 175.328 -0.630 0.000 1.094 603 H CA 2.389 58.144 56.048 -0.490 0.000 1.227 603 H CB -0.412 28.936 29.762 -0.690 0.000 1.351 603 H HN 0.626 nan 8.280 nan 0.000 0.483 604 Y N 0.580 120.726 120.300 -0.256 0.000 2.462 604 Y HA 0.189 4.646 4.550 -0.154 0.000 0.293 604 Y C 1.046 176.917 175.900 -0.050 0.000 1.195 604 Y CA -0.189 57.613 58.100 -0.498 0.000 1.276 604 Y CB 0.397 38.687 38.460 -0.284 0.000 1.082 604 Y HN -0.013 nan 8.280 nan 0.000 0.514 605 S N -1.306 114.454 115.700 0.100 0.000 2.795 605 S HA 0.274 4.652 4.470 -0.154 0.000 0.308 605 S C -0.442 174.284 174.600 0.209 0.000 1.098 605 S CA -0.777 57.573 58.200 0.250 0.000 0.934 605 S CB 0.856 64.213 63.200 0.263 0.000 1.300 605 S HN 0.220 nan 8.310 nan 0.000 0.566 606 D N 0.593 121.167 120.400 0.290 0.000 2.723 606 D HA -0.115 4.433 4.640 -0.154 0.000 0.236 606 D C 0.654 177.098 176.300 0.239 0.000 1.138 606 D CA 1.535 55.681 54.000 0.243 0.000 0.676 606 D CB -1.589 39.294 40.800 0.139 0.000 1.069 606 D HN 1.159 nan 8.370 nan 0.000 0.430 607 G N -0.746 108.296 108.800 0.404 0.000 2.160 607 G HA2 -0.439 3.428 3.960 -0.154 0.000 0.244 607 G HA3 -0.439 3.428 3.960 -0.154 0.000 0.244 607 G C 0.580 175.484 174.900 0.005 0.000 1.022 607 G CA 0.767 46.008 45.100 0.235 0.000 0.741 607 G HN 0.550 nan 8.290 nan 0.000 0.508 608 Y N -0.748 119.520 120.300 -0.052 0.000 2.145 608 Y HA -0.006 4.451 4.550 -0.155 0.000 0.286 608 Y C 2.535 178.264 175.900 -0.285 0.000 1.145 608 Y CA 2.421 60.411 58.100 -0.183 0.000 1.148 608 Y CB -0.290 37.962 38.460 -0.347 0.000 0.981 608 Y HN 0.360 nan 8.280 nan 0.000 0.507 609 W N 1.346 122.592 121.300 -0.089 0.000 2.358 609 W HA -0.131 4.437 4.660 -0.154 0.000 0.303 609 W C -0.359 175.810 176.519 -0.582 0.000 1.208 609 W CA 1.292 58.455 57.345 -0.303 0.000 1.274 609 W CB -1.462 27.972 29.460 -0.043 0.000 1.138 609 W HN 0.196 nan 8.180 nan 0.000 0.515 610 P HA 0.006 nan 4.420 nan 0.000 0.241 610 P C 0.992 178.035 177.300 -0.429 0.000 1.191 610 P CA 1.729 64.445 63.100 -0.639 0.000 0.771 610 P CB 0.040 31.081 31.700 -1.099 0.000 0.929 611 T N -4.581 109.734 114.554 -0.399 0.000 2.985 611 T HA 0.145 4.402 4.350 -0.154 0.000 0.254 611 T C 0.685 175.040 174.700 -0.576 0.000 1.021 611 T CA -0.167 61.750 62.100 -0.304 0.000 0.957 611 T CB -0.642 68.195 68.868 -0.052 0.000 1.047 611 T HN -0.111 nan 8.240 nan 0.000 0.511 612 V N 3.468 122.906 119.914 -0.794 0.000 2.740 612 V HA 0.302 4.330 4.120 -0.154 0.000 0.303 612 V C 0.101 175.781 176.094 -0.690 0.000 1.054 612 V CA -0.651 60.960 62.300 -1.148 0.000 1.106 612 V CB 0.552 31.627 31.823 -1.247 0.000 0.957 612 V HN 0.547 nan 8.190 nan 0.000 0.486 613 N N 8.341 126.674 118.700 -0.612 0.000 2.405 613 N HA 0.248 4.895 4.740 -0.154 0.000 0.260 613 N C -1.438 173.976 175.510 -0.159 0.000 1.152 613 N CA -1.911 50.974 53.050 -0.274 0.000 0.948 613 N CB 1.394 39.770 38.487 -0.185 0.000 1.111 613 N HN 0.479 nan 8.380 nan 0.000 0.485 614 P HA -0.112 nan 4.420 nan 0.000 0.225 614 P C 0.381 177.705 177.300 0.039 0.000 1.148 614 P CA 1.142 64.152 63.100 -0.150 0.000 0.779 614 P CB 0.012 31.473 31.700 -0.398 0.000 0.780 615 Y N 0.423 120.849 120.300 0.210 0.000 2.511 615 Y HA 0.130 4.587 4.550 -0.154 0.000 0.279 615 Y C 1.443 177.429 175.900 0.142 0.000 1.157 615 Y CA 0.625 58.892 58.100 0.279 0.000 1.300 615 Y CB 0.089 38.647 38.460 0.162 0.000 1.052 615 Y HN -0.098 nan 8.280 nan 0.000 0.529 616 K N 0.141 120.649 120.400 0.181 0.000 3.202 616 K HA 0.223 4.451 4.320 -0.154 0.000 0.206 616 K C -0.640 175.980 176.600 0.034 0.000 1.142 616 K CA -0.350 55.983 56.287 0.076 0.000 0.979 616 K CB 0.404 32.916 32.500 0.020 0.000 0.863 616 K HN -0.022 nan 8.250 nan 0.000 0.479 617 M N 2.891 122.539 119.600 0.080 0.000 2.252 617 M HA 0.080 4.467 4.480 -0.154 0.000 0.348 617 M C -2.195 174.131 176.300 0.044 0.000 1.334 617 M CA -2.774 52.556 55.300 0.051 0.000 1.071 617 M CB -0.769 31.908 32.600 0.128 0.000 1.763 617 M HN 0.042 nan 8.290 nan 0.000 0.452 618 P HA 0.066 nan 4.420 nan 0.000 0.261 618 P C 0.916 178.365 177.300 0.248 0.000 1.183 618 P CA 1.000 64.096 63.100 -0.007 0.000 0.761 618 P CB 0.315 31.788 31.700 -0.379 0.000 0.785 619 G N 2.278 111.349 108.800 0.453 0.000 2.241 619 G HA2 -0.234 3.633 3.960 -0.154 0.000 0.244 619 G HA3 -0.234 3.633 3.960 -0.154 0.000 0.244 619 G C 0.328 175.471 174.900 0.406 0.000 0.998 619 G CA 0.372 45.848 45.100 0.627 0.000 0.621 619 G HN 0.874 nan 8.290 nan 0.000 0.519 620 T N -0.425 114.275 114.554 0.243 0.000 2.910 620 T HA 0.574 4.831 4.350 -0.154 0.000 0.293 620 T C 0.036 174.765 174.700 0.048 0.000 1.015 620 T CA 0.641 62.813 62.100 0.120 0.000 1.094 620 T CB 1.878 70.796 68.868 0.083 0.000 0.968 620 T HN 0.354 nan 8.240 nan 0.000 0.521 621 T N 4.252 118.795 114.554 -0.018 0.000 2.758 621 T HA 0.534 4.791 4.350 -0.154 0.000 0.285 621 T C -0.530 174.226 174.700 0.094 0.000 0.981 621 T CA -0.723 61.429 62.100 0.087 0.000 0.965 621 T CB 0.733 69.709 68.868 0.180 0.000 0.927 621 T HN 0.722 nan 8.240 nan 0.000 0.448 622 E N 1.372 121.628 120.200 0.094 0.000 2.445 622 E HA 0.431 4.689 4.350 -0.154 0.000 0.279 622 E C -0.465 176.203 176.600 0.113 0.000 1.018 622 E CA -0.872 55.570 56.400 0.070 0.000 0.816 622 E CB 1.479 31.020 29.700 -0.265 0.000 1.356 622 E HN 0.632 nan 8.360 nan 0.000 0.462 623 T N -2.135 112.510 114.554 0.151 0.000 2.927 623 T HA 0.253 4.511 4.350 -0.154 0.000 0.281 623 T C 0.538 175.322 174.700 0.142 0.000 0.998 623 T CA -0.636 61.552 62.100 0.146 0.000 1.019 623 T CB 0.729 69.696 68.868 0.165 0.000 1.061 623 T HN 0.460 nan 8.240 nan 0.000 0.518 624 D N -0.153 120.304 120.400 0.095 0.000 2.325 624 D HA 0.204 4.751 4.640 -0.154 0.000 0.234 624 D C 0.819 177.143 176.300 0.040 0.000 1.122 624 D CA -0.473 53.556 54.000 0.049 0.000 0.850 624 D CB -0.870 39.917 40.800 -0.021 0.000 0.921 624 D HN 0.788 nan 8.370 nan 0.000 0.513 625 A N 1.525 124.433 122.820 0.146 0.000 2.520 625 A HA 0.217 4.445 4.320 -0.154 0.000 0.235 625 A C 0.989 178.652 177.584 0.131 0.000 1.065 625 A CA -0.480 51.653 52.037 0.161 0.000 0.764 625 A CB 0.286 19.470 19.000 0.306 0.000 1.002 625 A HN 0.329 nan 8.150 nan 0.000 0.502 626 K N 2.102 122.532 120.400 0.050 0.000 2.355 626 K HA 0.322 4.549 4.320 -0.154 0.000 0.270 626 K C -0.630 175.921 176.600 -0.080 0.000 1.003 626 K CA -0.163 56.133 56.287 0.016 0.000 0.957 626 K CB 0.632 33.123 32.500 -0.015 0.000 0.939 626 K HN 0.576 nan 8.250 nan 0.000 0.482 627 R N 0.485 120.817 120.500 -0.279 0.000 2.740 627 R HA 0.472 4.719 4.340 -0.154 0.000 0.282 627 R C -0.760 175.163 176.300 -0.628 0.000 0.969 627 R CA -0.932 54.606 56.100 -0.937 0.000 0.918 627 R CB 2.002 30.933 30.300 -2.282 0.000 1.175 627 R HN 0.866 nan 8.270 nan 0.000 0.464 628 A N 1.199 123.736 122.820 -0.473 0.000 2.301 628 A HA 0.300 4.528 4.320 -0.154 0.000 0.312 628 A C 0.223 177.909 177.584 0.171 0.000 1.182 628 A CA -0.482 51.506 52.037 -0.083 0.000 0.826 628 A CB 0.434 19.415 19.000 -0.031 0.000 1.134 628 A HN 0.616 nan 8.150 nan 0.000 0.501 629 D N 1.285 121.826 120.400 0.234 0.000 2.178 629 D HA -0.132 4.415 4.640 -0.154 0.000 0.202 629 D C 2.173 178.554 176.300 0.136 0.000 0.974 629 D CA 2.039 56.143 54.000 0.173 0.000 0.841 629 D CB -0.116 40.721 40.800 0.061 0.000 0.953 629 D HN 0.641 nan 8.370 nan 0.000 0.478 630 S N -0.026 115.793 115.700 0.197 0.000 2.555 630 S HA -0.073 4.304 4.470 -0.154 0.000 0.230 630 S C 0.631 175.408 174.600 0.295 0.000 0.978 630 S CA -0.061 58.301 58.200 0.269 0.000 0.934 630 S CB -0.048 63.248 63.200 0.160 0.000 0.766 630 S HN -0.044 nan 8.310 nan 0.000 0.533 631 D N 2.612 123.179 120.400 0.278 0.000 2.378 631 D HA 0.397 4.944 4.640 -0.154 0.000 0.238 631 D C 0.660 177.191 176.300 0.385 0.000 1.180 631 D CA 0.747 54.908 54.000 0.268 0.000 0.895 631 D CB 1.067 41.981 40.800 0.191 0.000 1.192 631 D HN 0.529 nan 8.370 nan 0.000 0.438 632 T N -2.644 112.037 114.554 0.211 0.000 2.907 632 T HA 0.698 4.955 4.350 -0.154 0.000 0.290 632 T C 0.557 175.176 174.700 -0.136 0.000 1.066 632 T CA -1.015 61.089 62.100 0.006 0.000 1.012 632 T CB 1.278 70.108 68.868 -0.062 0.000 1.184 632 T HN 0.257 nan 8.240 nan 0.000 0.522 633 G N 0.557 109.066 108.800 -0.486 0.000 2.699 633 G HA2 0.522 4.389 3.960 -0.154 0.000 0.246 633 G HA3 0.522 4.389 3.960 -0.154 0.000 0.246 633 G C -0.667 174.197 174.900 -0.061 0.000 1.219 633 G CA -0.492 44.378 45.100 -0.383 0.000 0.866 633 G HN 0.765 nan 8.290 nan 0.000 0.572 634 K N -1.104 119.313 120.400 0.029 0.000 2.533 634 K HA 0.463 4.690 4.320 -0.154 0.000 0.272 634 K C -0.371 176.365 176.600 0.227 0.000 0.985 634 K CA -0.737 55.631 56.287 0.136 0.000 0.876 634 K CB 1.836 34.470 32.500 0.223 0.000 1.452 634 K HN 0.533 nan 8.250 nan 0.000 0.439 635 V N -1.331 118.746 119.914 0.272 0.000 2.997 635 V HA 0.529 4.556 4.120 -0.154 0.000 0.311 635 V C 0.029 176.387 176.094 0.441 0.000 1.066 635 V CA -1.083 61.443 62.300 0.378 0.000 1.039 635 V CB 1.061 33.010 31.823 0.209 0.000 1.081 635 V HN 0.646 nan 8.190 nan 0.000 0.467 636 L N 3.230 124.631 121.223 0.295 0.000 2.350 636 L HA 0.529 4.777 4.340 -0.154 0.000 0.275 636 L C -1.665 175.226 176.870 0.035 0.000 1.099 636 L CA -1.348 53.504 54.840 0.019 0.000 0.808 636 L CB 1.338 43.118 42.059 -0.466 0.000 1.149 636 L HN 0.494 nan 8.230 nan 0.000 0.442 637 P HA -0.088 nan 4.420 nan 0.000 0.216 637 P C -0.064 177.254 177.300 0.030 0.000 1.150 637 P CA 0.837 63.957 63.100 0.033 0.000 0.837 637 P CB 0.194 31.906 31.700 0.021 0.000 0.786 638 S N -1.561 114.153 115.700 0.024 0.000 2.616 638 S HA 0.544 4.921 4.470 -0.154 0.000 0.277 638 S C 0.953 175.583 174.600 0.051 0.000 1.234 638 S CA -0.219 58.014 58.200 0.055 0.000 1.028 638 S CB 0.746 64.009 63.200 0.104 0.000 0.988 638 S HN 0.033 nan 8.310 nan 0.000 0.522 639 A N 3.428 126.293 122.820 0.075 0.000 2.348 639 A HA 0.331 4.559 4.320 -0.154 0.000 0.224 639 A C 0.381 178.014 177.584 0.082 0.000 1.227 639 A CA -0.258 51.815 52.037 0.059 0.000 0.885 639 A CB -0.260 18.768 19.000 0.047 0.000 0.933 639 A HN 0.731 nan 8.150 nan 0.000 0.506 640 F N 1.775 121.688 119.950 -0.062 0.000 2.661 640 F HA 0.422 4.857 4.527 -0.154 0.000 0.356 640 F C -0.478 175.287 175.800 -0.058 0.000 1.244 640 F CA -0.400 57.534 58.000 -0.110 0.000 1.290 640 F CB 0.006 38.906 39.000 -0.167 0.000 1.677 640 F HN -0.090 nan 8.300 nan 0.000 0.649 641 V N 2.545 122.355 119.914 -0.175 0.000 2.612 641 V HA 0.872 4.900 4.120 -0.154 0.000 0.301 641 V C -0.013 176.021 176.094 -0.100 0.000 1.059 641 V CA -0.433 61.802 62.300 -0.109 0.000 0.886 641 V CB 1.249 33.067 31.823 -0.008 0.000 1.007 641 V HN 0.655 nan 8.190 nan 0.000 0.426 642 G N 2.468 111.216 108.800 -0.088 0.000 2.368 642 G HA2 0.580 4.448 3.960 -0.154 0.000 0.293 642 G HA3 0.580 4.448 3.960 -0.154 0.000 0.293 642 G C -1.257 173.654 174.900 0.018 0.000 1.467 642 G CA -0.420 44.708 45.100 0.046 0.000 0.804 642 G HN 0.494 nan 8.290 nan 0.000 0.535 643 T N 0.280 114.822 114.554 -0.020 0.000 2.824 643 T HA 0.636 4.893 4.350 -0.154 0.000 0.282 643 T C -0.366 174.218 174.700 -0.194 0.000 0.993 643 T CA -0.372 61.673 62.100 -0.092 0.000 0.967 643 T CB 1.609 70.412 68.868 -0.109 0.000 0.960 643 T HN 0.722 nan 8.240 nan 0.000 0.441 644 S N 2.709 118.348 115.700 -0.102 0.000 2.498 644 S HA 0.418 4.796 4.470 -0.154 0.000 0.324 644 S C -0.357 174.202 174.600 -0.069 0.000 1.071 644 S CA -0.838 57.298 58.200 -0.106 0.000 1.113 644 S CB 0.060 63.240 63.200 -0.035 0.000 0.976 644 S HN 0.653 nan 8.310 nan 0.000 0.462 645 K N 4.908 125.247 120.400 -0.102 0.000 2.211 645 K HA 0.342 4.570 4.320 -0.154 0.000 0.275 645 K C 0.518 177.105 176.600 -0.022 0.000 1.024 645 K CA -0.745 55.508 56.287 -0.056 0.000 0.887 645 K CB 1.100 33.548 32.500 -0.087 0.000 1.084 645 K HN 0.567 nan 8.250 nan 0.000 0.463 646 L N 3.526 124.758 121.223 0.015 0.000 2.145 646 L HA 0.163 4.411 4.340 -0.154 0.000 0.201 646 L C -0.269 176.612 176.870 0.018 0.000 1.075 646 L CA 1.736 56.594 54.840 0.030 0.000 0.773 646 L CB -0.060 42.037 42.059 0.063 0.000 0.936 646 L HN 1.001 nan 8.230 nan 0.000 0.451 647 D N -4.045 116.364 120.400 0.016 0.000 3.057 647 D HA 0.150 4.698 4.640 -0.154 0.000 0.328 647 D C 0.152 176.458 176.300 0.010 0.000 1.317 647 D CA -0.329 53.678 54.000 0.012 0.000 0.973 647 D CB -0.360 40.450 40.800 0.017 0.000 1.424 647 D HN -0.226 nan 8.370 nan 0.000 0.569 648 D N -1.044 119.364 120.400 0.014 0.000 2.350 648 D HA 0.127 4.675 4.640 -0.154 0.000 0.216 648 D C 1.038 177.335 176.300 -0.006 0.000 0.968 648 D CA 1.320 55.333 54.000 0.022 0.000 0.894 648 D CB 0.175 40.996 40.800 0.035 0.000 0.909 648 D HN 0.462 nan 8.370 nan 0.000 0.520 649 A N -0.528 122.285 122.820 -0.011 0.000 2.427 649 A HA 0.133 4.361 4.320 -0.154 0.000 0.225 649 A C 0.432 178.014 177.584 -0.002 0.000 1.257 649 A CA -0.279 51.740 52.037 -0.030 0.000 0.985 649 A CB 0.662 19.637 19.000 -0.042 0.000 1.136 649 A HN -0.029 nan 8.150 nan 0.000 0.538 650 N N 0.237 118.949 118.700 0.019 0.000 2.296 650 N HA 0.682 5.329 4.740 -0.154 0.000 0.294 650 N C -0.856 174.684 175.510 0.050 0.000 1.033 650 N CA 0.319 53.396 53.050 0.046 0.000 0.839 650 N CB 2.203 40.729 38.487 0.065 0.000 1.395 650 N HN 0.368 nan 8.380 nan 0.000 0.479 651 A N 0.859 123.716 122.820 0.062 0.000 2.601 651 A HA 0.762 4.989 4.320 -0.154 0.000 0.291 651 A C -1.186 176.427 177.584 0.048 0.000 1.075 651 A CA -0.547 51.517 52.037 0.044 0.000 0.671 651 A CB 1.525 20.532 19.000 0.012 0.000 1.277 651 A HN 0.397 nan 8.150 nan 0.000 0.417 652 T N 0.385 114.946 114.554 0.012 0.000 2.893 652 T HA 0.814 5.072 4.350 -0.154 0.000 0.293 652 T C -0.326 174.325 174.700 -0.081 0.000 1.027 652 T CA 0.232 62.285 62.100 -0.078 0.000 0.988 652 T CB 1.722 70.567 68.868 -0.038 0.000 1.043 652 T HN 1.875 nan 8.240 nan 0.000 0.461 653 A N 1.525 124.287 122.820 -0.095 0.000 2.515 653 A HA 0.961 5.189 4.320 -0.154 0.000 0.296 653 A C -0.486 177.180 177.584 0.137 0.000 1.094 653 A CA -0.806 51.257 52.037 0.042 0.000 0.718 653 A CB 2.284 21.350 19.000 0.110 0.000 1.307 653 A HN 0.755 nan 8.150 nan 0.000 0.408 654 T N 0.462 115.105 114.554 0.149 0.000 2.868 654 T HA 0.663 4.921 4.350 -0.154 0.000 0.306 654 T C -1.559 173.295 174.700 0.255 0.000 1.224 654 T CA -0.368 61.844 62.100 0.187 0.000 1.012 654 T CB 1.181 70.042 68.868 -0.011 0.000 1.221 654 T HN 0.946 nan 8.240 nan 0.000 0.499 655 M N 3.578 123.407 119.600 0.381 0.000 2.149 655 M HA 0.347 4.735 4.480 -0.154 0.000 0.273 655 M C -1.564 174.996 176.300 0.434 0.000 0.972 655 M CA -0.619 54.908 55.300 0.379 0.000 0.984 655 M CB 1.518 34.437 32.600 0.530 0.000 1.699 655 M HN 0.562 nan 8.290 nan 0.000 0.462 656 D N 4.694 125.341 120.400 0.411 0.000 2.498 656 D HA 0.100 4.648 4.640 -0.154 0.000 0.229 656 D C -1.164 175.358 176.300 0.369 0.000 1.188 656 D CA 0.264 54.547 54.000 0.472 0.000 1.028 656 D CB -0.216 40.857 40.800 0.456 0.000 1.087 656 D HN 0.411 nan 8.370 nan 0.000 0.510 657 F N 2.336 122.442 119.950 0.261 0.000 2.412 657 F HA 0.363 4.797 4.527 -0.154 0.000 0.348 657 F C 0.007 175.919 175.800 0.187 0.000 1.102 657 F CA -0.001 58.126 58.000 0.212 0.000 1.196 657 F CB 1.048 40.206 39.000 0.262 0.000 1.144 657 F HN -0.009 nan 8.300 nan 0.000 0.541 658 T N 6.335 120.384 114.554 -0.842 0.000 2.971 658 T HA 0.225 4.483 4.350 -0.154 0.000 0.304 658 T C -0.632 173.481 174.700 -0.978 0.000 1.038 658 T CA -0.996 60.715 62.100 -0.648 0.000 1.007 658 T CB 0.980 69.706 68.868 -0.236 0.000 1.055 658 T HN 0.702 nan 8.240 nan 0.000 0.451 659 N N 2.345 120.667 118.700 -0.630 0.000 2.317 659 N HA 0.048 4.696 4.740 -0.154 0.000 0.245 659 N C 1.783 177.344 175.510 0.085 0.000 1.294 659 N CA -0.869 52.107 53.050 -0.124 0.000 0.924 659 N CB 0.389 39.022 38.487 0.243 0.000 1.186 659 N HN 0.871 nan 8.380 nan 0.000 0.495 660 W N 1.080 122.503 121.300 0.205 0.000 2.313 660 W HA -0.204 4.364 4.660 -0.154 0.000 0.293 660 W C 0.119 176.708 176.519 0.118 0.000 1.216 660 W CA 1.538 59.001 57.345 0.197 0.000 1.223 660 W CB -1.181 28.419 29.460 0.234 0.000 1.138 660 W HN 0.811 nan 8.180 nan 0.000 0.535 661 N N 0.233 118.375 118.700 -0.930 0.000 2.282 661 N HA 0.137 4.785 4.740 -0.154 0.000 0.240 661 N C -0.129 175.120 175.510 -0.435 0.000 1.182 661 N CA -0.229 52.295 53.050 -0.877 0.000 0.874 661 N CB -0.171 37.406 38.487 -1.517 0.000 1.126 661 N HN -0.133 nan 8.380 nan 0.000 0.516 662 Q N 0.377 120.013 119.800 -0.272 0.000 2.439 662 Q HA -0.176 4.071 4.340 -0.154 0.000 0.325 662 Q C 0.349 176.261 176.000 -0.146 0.000 1.372 662 Q CA 1.473 57.176 55.803 -0.166 0.000 0.909 662 Q CB -2.212 26.456 28.738 -0.116 0.000 1.167 662 Q HN 0.764 nan 8.270 nan 0.000 0.418 663 T N -3.960 110.507 114.554 -0.145 0.000 2.975 663 T HA 0.461 4.718 4.350 -0.154 0.000 0.257 663 T C 0.293 174.977 174.700 -0.027 0.000 1.003 663 T CA 0.118 62.166 62.100 -0.087 0.000 0.932 663 T CB 0.559 69.371 68.868 -0.093 0.000 1.087 663 T HN 0.319 nan 8.240 nan 0.000 0.512 664 L N 2.068 123.283 121.223 -0.013 0.000 2.422 664 L HA 0.767 5.014 4.340 -0.154 0.000 0.264 664 L C -1.044 175.849 176.870 0.040 0.000 0.984 664 L CA -0.336 54.538 54.840 0.055 0.000 0.819 664 L CB 2.370 44.519 42.059 0.151 0.000 1.330 664 L HN 0.335 nan 8.230 nan 0.000 0.410 665 T N 1.375 115.976 114.554 0.077 0.000 2.901 665 T HA 0.981 5.238 4.350 -0.154 0.000 0.293 665 T C -0.788 174.026 174.700 0.190 0.000 1.084 665 T CA -0.278 61.881 62.100 0.098 0.000 1.008 665 T CB 2.038 70.925 68.868 0.031 0.000 1.170 665 T HN 1.239 nan 8.240 nan 0.000 0.509 666 A N 1.163 124.149 122.820 0.277 0.000 2.573 666 A HA 0.544 4.772 4.320 -0.154 0.000 0.299 666 A C -1.590 176.183 177.584 0.314 0.000 1.060 666 A CA -0.859 51.307 52.037 0.215 0.000 0.736 666 A CB 0.640 19.813 19.000 0.288 0.000 1.280 666 A HN 0.928 nan 8.150 nan 0.000 0.401 667 H N 2.084 121.137 119.070 -0.028 0.000 2.872 667 H HA 0.333 4.796 4.556 -0.154 0.000 0.273 667 H C -0.207 175.090 175.328 -0.053 0.000 1.205 667 H CA 0.260 56.267 56.048 -0.070 0.000 1.342 667 H CB 0.365 29.886 29.762 -0.402 0.000 1.469 667 H HN 0.473 nan 8.280 nan 0.000 0.487 668 K N 2.059 122.536 120.400 0.127 0.000 2.211 668 K HA 0.515 4.742 4.320 -0.154 0.000 0.275 668 K C -0.219 176.092 176.600 -0.481 0.000 1.024 668 K CA -0.439 55.727 56.287 -0.203 0.000 0.887 668 K CB 1.419 33.853 32.500 -0.110 0.000 1.084 668 K HN 0.346 nan 8.250 nan 0.000 0.463 669 S N 1.702 116.971 115.700 -0.717 0.000 2.569 669 S HA 0.530 4.907 4.470 -0.154 0.000 0.280 669 S C -1.380 172.716 174.600 -0.840 0.000 1.111 669 S CA -0.928 56.925 58.200 -0.579 0.000 0.887 669 S CB 1.203 64.310 63.200 -0.154 0.000 1.095 669 S HN 0.447 nan 8.310 nan 0.000 0.476 670 W N 1.685 122.760 121.300 -0.375 0.000 2.883 670 W HA 0.504 5.071 4.660 -0.154 0.000 0.335 670 W C -1.906 174.242 176.519 -0.618 0.000 1.083 670 W CA -0.741 56.379 57.345 -0.374 0.000 1.233 670 W CB 1.347 30.639 29.460 -0.281 0.000 1.412 670 W HN 0.521 nan 8.180 nan 0.000 0.490 671 F N 2.450 122.438 119.950 0.063 0.000 2.434 671 F HA 0.378 4.813 4.527 -0.154 0.000 0.367 671 F C 0.253 176.060 175.800 0.012 0.000 1.093 671 F CA -0.799 57.240 58.000 0.065 0.000 1.085 671 F CB 0.873 39.912 39.000 0.065 0.000 1.322 671 F HN -0.055 nan 8.300 nan 0.000 0.452 672 M N 4.850 124.507 119.600 0.095 0.000 2.156 672 M HA 0.288 4.676 4.480 -0.154 0.000 0.345 672 M C -0.521 175.822 176.300 0.070 0.000 1.398 672 M CA 0.277 55.589 55.300 0.019 0.000 1.148 672 M CB 0.375 32.980 32.600 0.009 0.000 1.663 672 M HN 0.463 nan 8.290 nan 0.000 0.464 673 L N 4.553 125.816 121.223 0.066 0.000 2.679 673 L HA 0.306 4.554 4.340 -0.154 0.000 0.238 673 L C 0.824 177.720 176.870 0.045 0.000 1.330 673 L CA -0.216 54.662 54.840 0.064 0.000 0.935 673 L CB 0.031 42.131 42.059 0.069 0.000 1.243 673 L HN 0.841 nan 8.230 nan 0.000 0.484 674 K N 1.293 121.711 120.400 0.030 0.000 11.046 674 K HA -0.313 3.914 4.320 -0.154 0.000 0.528 674 K C 0.657 177.300 176.600 0.071 0.000 0.384 674 K CA 2.541 58.833 56.287 0.010 0.000 1.939 674 K CB -0.732 31.766 32.500 -0.004 0.000 0.775 674 K HN 0.737 nan 8.250 nan 0.000 1.232 675 D N 0.967 121.448 120.400 0.136 0.000 2.501 675 D HA 0.189 4.736 4.640 -0.154 0.000 0.224 675 D C -0.209 176.219 176.300 0.214 0.000 1.202 675 D CA 0.052 54.227 54.000 0.292 0.000 0.829 675 D CB 0.258 41.161 40.800 0.171 0.000 1.023 675 D HN 0.563 nan 8.370 nan 0.000 0.499 676 K N -0.848 119.641 120.400 0.148 0.000 2.642 676 K HA 0.575 4.802 4.320 -0.154 0.000 0.290 676 K C -1.839 174.760 176.600 -0.001 0.000 1.006 676 K CA -0.961 55.339 56.287 0.022 0.000 0.869 676 K CB 0.850 33.372 32.500 0.037 0.000 1.499 676 K HN -0.101 nan 8.250 nan 0.000 0.403 677 I N 0.987 121.534 120.570 -0.038 0.000 2.512 677 I HA 0.413 4.490 4.170 -0.154 0.000 0.287 677 I C -0.793 175.396 176.117 0.121 0.000 1.069 677 I CA -0.456 60.789 61.300 -0.091 0.000 1.056 677 I CB 2.057 39.748 38.000 -0.517 0.000 1.229 677 I HN 0.847 nan 8.210 nan 0.000 0.429 678 A N 5.770 128.705 122.820 0.192 0.000 2.309 678 A HA 0.810 5.037 4.320 -0.154 0.000 0.298 678 A C -1.124 176.593 177.584 0.222 0.000 1.165 678 A CA -0.126 52.106 52.037 0.326 0.000 0.821 678 A CB 0.183 19.395 19.000 0.352 0.000 1.102 678 A HN 0.464 nan 8.150 nan 0.000 0.500 679 F N 2.029 121.934 119.950 -0.075 0.000 2.402 679 F HA 0.511 4.945 4.527 -0.154 0.000 0.355 679 F C -0.087 175.631 175.800 -0.135 0.000 1.123 679 F CA -0.342 57.519 58.000 -0.232 0.000 1.021 679 F CB 1.492 40.115 39.000 -0.628 0.000 1.160 679 F HN 0.322 nan 8.300 nan 0.000 0.451 680 L N 2.907 124.128 121.223 -0.003 0.000 2.365 680 L HA 0.867 5.114 4.340 -0.154 0.000 0.273 680 L C 0.052 176.564 176.870 -0.596 0.000 1.000 680 L CA -0.825 53.911 54.840 -0.173 0.000 0.819 680 L CB 2.238 44.309 42.059 0.020 0.000 1.284 680 L HN 0.721 nan 8.230 nan 0.000 0.418 681 G N 0.862 108.976 108.800 -1.143 0.000 2.687 681 G HA2 0.650 4.518 3.960 -0.154 0.000 0.301 681 G HA3 0.650 4.518 3.960 -0.154 0.000 0.301 681 G C -1.015 173.530 174.900 -0.591 0.000 1.416 681 G CA -0.250 44.169 45.100 -1.135 0.000 1.005 681 G HN 0.607 nan 8.290 nan 0.000 0.509 682 S N 0.705 116.212 115.700 -0.322 0.000 2.685 682 S HA 0.580 4.958 4.470 -0.154 0.000 0.282 682 S C 0.322 174.747 174.600 -0.292 0.000 1.159 682 S CA -0.386 57.664 58.200 -0.250 0.000 0.833 682 S CB 1.545 64.635 63.200 -0.183 0.000 1.151 682 S HN 1.158 nan 8.310 nan 0.000 0.485 683 N N -0.211 118.312 118.700 -0.295 0.000 2.735 683 N HA -0.145 4.502 4.740 -0.154 0.000 0.248 683 N C -0.986 174.379 175.510 -0.242 0.000 1.083 683 N CA 0.405 53.247 53.050 -0.346 0.000 0.703 683 N CB -1.048 37.008 38.487 -0.719 0.000 1.005 683 N HN 0.693 nan 8.380 nan 0.000 0.550 684 I N 1.861 122.327 120.570 -0.174 0.000 2.436 684 I HA 0.028 4.106 4.170 -0.154 0.000 0.289 684 I C 0.483 176.564 176.117 -0.059 0.000 1.083 684 I CA 0.492 61.726 61.300 -0.111 0.000 1.372 684 I CB 0.832 38.703 38.000 -0.214 0.000 1.408 684 I HN 0.127 nan 8.210 nan 0.000 0.516 685 Q N 5.119 124.906 119.800 -0.021 0.000 2.394 685 Q HA 0.474 4.721 4.340 -0.154 0.000 0.273 685 Q C -0.859 175.157 176.000 0.026 0.000 1.089 685 Q CA -0.995 54.805 55.803 -0.006 0.000 0.812 685 Q CB 2.685 31.405 28.738 -0.030 0.000 1.353 685 Q HN 0.454 nan 8.270 nan 0.000 0.438 686 N N 0.017 118.733 118.700 0.028 0.000 2.430 686 N HA 0.210 4.857 4.740 -0.154 0.000 0.290 686 N C -0.593 174.927 175.510 0.016 0.000 1.063 686 N CA -0.319 52.753 53.050 0.036 0.000 0.883 686 N CB 1.677 40.201 38.487 0.061 0.000 1.465 686 N HN 0.649 nan 8.380 nan 0.000 0.493 687 T N -0.888 113.668 114.554 0.003 0.000 3.069 687 T HA 0.192 4.450 4.350 -0.154 0.000 0.252 687 T C 0.817 175.512 174.700 -0.009 0.000 1.053 687 T CA -0.026 62.069 62.100 -0.008 0.000 0.964 687 T CB -0.301 68.555 68.868 -0.021 0.000 1.005 687 T HN 0.400 nan 8.240 nan 0.000 0.532 688 S N 1.336 117.036 115.700 -0.001 0.000 2.738 688 S HA 0.410 4.787 4.470 -0.154 0.000 0.284 688 S C 1.276 175.884 174.600 0.012 0.000 1.146 688 S CA 0.085 58.285 58.200 0.001 0.000 0.997 688 S CB 1.117 64.321 63.200 0.007 0.000 1.081 688 S HN 0.358 nan 8.310 nan 0.000 0.553 689 T N -2.178 112.385 114.554 0.014 0.000 3.086 689 T HA 0.218 4.475 4.350 -0.154 0.000 0.250 689 T C -0.147 174.566 174.700 0.022 0.000 1.074 689 T CA -0.281 61.828 62.100 0.015 0.000 0.988 689 T CB -0.545 68.329 68.868 0.011 0.000 0.988 689 T HN 0.570 nan 8.240 nan 0.000 0.530 690 D N 3.356 123.777 120.400 0.034 0.000 2.283 690 D HA 0.263 4.810 4.640 -0.154 0.000 0.248 690 D C 0.352 176.679 176.300 0.046 0.000 1.072 690 D CA -0.065 53.961 54.000 0.044 0.000 0.929 690 D CB 1.516 42.359 40.800 0.072 0.000 1.182 690 D HN 0.386 nan 8.370 nan 0.000 0.433 691 T N -1.854 112.722 114.554 0.036 0.000 2.907 691 T HA 0.538 4.795 4.350 -0.154 0.000 0.298 691 T C -0.042 174.693 174.700 0.059 0.000 1.017 691 T CA -0.934 61.188 62.100 0.036 0.000 1.118 691 T CB 1.296 70.170 68.868 0.011 0.000 0.948 691 T HN 0.400 nan 8.240 nan 0.000 0.531 692 A N 1.766 124.633 122.820 0.079 0.000 2.324 692 A HA 0.923 5.150 4.320 -0.154 0.000 0.330 692 A C -0.015 177.624 177.584 0.092 0.000 1.165 692 A CA -0.631 51.483 52.037 0.128 0.000 0.813 692 A CB 0.906 20.020 19.000 0.190 0.000 1.197 692 A HN 1.671 nan 8.150 nan 0.000 0.484 693 A N 0.950 123.824 122.820 0.090 0.000 2.608 693 A HA 0.778 5.005 4.320 -0.154 0.000 0.292 693 A C -0.513 177.089 177.584 0.030 0.000 1.066 693 A CA -0.429 51.558 52.037 -0.083 0.000 0.676 693 A CB 0.956 19.889 19.000 -0.112 0.000 1.277 693 A HN 0.857 nan 8.150 nan 0.000 0.413 694 T N 1.714 116.238 114.554 -0.050 0.000 2.797 694 T HA 0.551 4.809 4.350 -0.154 0.000 0.279 694 T C -0.231 174.436 174.700 -0.054 0.000 0.991 694 T CA -0.014 62.106 62.100 0.032 0.000 0.979 694 T CB 1.154 70.045 68.868 0.038 0.000 0.943 694 T HN 0.578 nan 8.240 nan 0.000 0.444 695 T N 4.291 118.837 114.554 -0.013 0.000 2.739 695 T HA 0.255 4.513 4.350 -0.154 0.000 0.298 695 T C 1.673 176.369 174.700 -0.007 0.000 0.929 695 T CA -0.296 61.792 62.100 -0.020 0.000 1.014 695 T CB 0.041 68.919 68.868 0.016 0.000 0.914 695 T HN 0.451 nan 8.240 nan 0.000 0.509 696 I N 1.672 122.169 120.570 -0.123 0.000 2.315 696 I HA -0.001 4.076 4.170 -0.154 0.000 0.248 696 I C 1.004 177.101 176.117 -0.034 0.000 1.117 696 I CA 1.144 62.303 61.300 -0.236 0.000 1.404 696 I CB 0.262 37.919 38.000 -0.571 0.000 1.071 696 I HN 0.530 nan 8.210 nan 0.000 0.419 697 D N -1.047 119.327 120.400 -0.043 0.000 2.728 697 D HA 0.190 4.737 4.640 -0.154 0.000 0.249 697 D C -1.403 174.900 176.300 0.005 0.000 1.225 697 D CA -0.434 53.605 54.000 0.065 0.000 0.748 697 D CB 1.353 42.215 40.800 0.104 0.000 1.326 697 D HN -0.094 nan 8.370 nan 0.000 0.426 698 Q N 2.331 122.158 119.800 0.045 0.000 3.147 698 Q HA 0.293 4.541 4.340 -0.154 0.000 0.224 698 Q C -1.352 174.796 176.000 0.246 0.000 0.901 698 Q CA -0.589 55.274 55.803 0.101 0.000 0.729 698 Q CB 1.073 29.823 28.738 0.020 0.000 1.363 698 Q HN 0.233 nan 8.270 nan 0.000 0.467 699 R N 1.948 122.578 120.500 0.215 0.000 2.312 699 R HA 0.279 4.526 4.340 -0.154 0.000 0.311 699 R C -0.798 175.566 176.300 0.106 0.000 1.004 699 R CA -0.225 56.029 56.100 0.257 0.000 0.902 699 R CB 0.921 31.276 30.300 0.092 0.000 1.073 699 R HN 0.235 nan 8.270 nan 0.000 0.457 700 K N 4.751 125.072 120.400 -0.133 0.000 2.322 700 K HA 0.203 4.430 4.320 -0.154 0.000 0.283 700 K C -0.651 175.721 176.600 -0.381 0.000 1.042 700 K CA -0.269 55.497 56.287 -0.868 0.000 0.958 700 K CB 0.462 32.288 32.500 -1.124 0.000 0.984 700 K HN 0.500 nan 8.250 nan 0.000 0.473 701 L N 2.914 123.921 121.223 -0.359 0.000 2.387 701 L HA 0.390 4.637 4.340 -0.154 0.000 0.266 701 L C -0.029 176.734 176.870 -0.179 0.000 1.059 701 L CA -0.810 53.939 54.840 -0.152 0.000 0.801 701 L CB 1.247 43.264 42.059 -0.071 0.000 1.223 701 L HN 0.631 nan 8.230 nan 0.000 0.456 702 E N -0.389 119.723 120.200 -0.146 0.000 2.145 702 E HA 0.138 4.395 4.350 -0.154 0.000 0.270 702 E C 0.328 176.861 176.600 -0.112 0.000 0.906 702 E CA -0.259 56.062 56.400 -0.130 0.000 0.761 702 E CB 1.757 31.378 29.700 -0.133 0.000 1.116 702 E HN 0.686 nan 8.360 nan 0.000 0.408 703 S N 1.401 117.052 115.700 -0.082 0.000 2.442 703 S HA -0.214 4.163 4.470 -0.154 0.000 0.236 703 S C 1.903 176.467 174.600 -0.061 0.000 1.007 703 S CA 1.417 59.579 58.200 -0.063 0.000 0.965 703 S CB -0.154 63.020 63.200 -0.044 0.000 0.773 703 S HN 0.478 nan 8.310 nan 0.000 0.504 704 S N 1.739 117.400 115.700 -0.065 0.000 2.425 704 S HA 0.100 4.478 4.470 -0.154 0.000 0.225 704 S C 0.806 175.356 174.600 -0.083 0.000 1.024 704 S CA 0.041 58.206 58.200 -0.058 0.000 0.951 704 S CB -0.581 62.594 63.200 -0.042 0.000 0.796 704 S HN 0.577 nan 8.310 nan 0.000 0.498 705 N N 3.440 122.063 118.700 -0.128 0.000 3.044 705 N HA 0.313 4.960 4.740 -0.154 0.000 0.254 705 N C -2.951 172.395 175.510 -0.275 0.000 1.253 705 N CA -1.106 51.831 53.050 -0.189 0.000 0.944 705 N CB 1.344 39.696 38.487 -0.226 0.000 1.217 705 N HN 0.453 nan 8.380 nan 0.000 0.498 706 P HA 0.041 nan 4.420 nan 0.000 0.269 706 P C -0.886 176.316 177.300 -0.163 0.000 1.209 706 P CA 0.206 63.220 63.100 -0.143 0.000 0.776 706 P CB 0.730 32.392 31.700 -0.063 0.000 0.876 707 Y N 0.948 121.218 120.300 -0.049 0.000 2.334 707 Y HA 0.359 4.816 4.550 -0.154 0.000 0.328 707 Y C 1.178 177.047 175.900 -0.051 0.000 1.130 707 Y CA -0.218 57.850 58.100 -0.053 0.000 1.163 707 Y CB 1.442 39.857 38.460 -0.075 0.000 1.207 707 Y HN 0.270 nan 8.280 nan 0.000 0.471 708 K N 2.362 122.868 120.400 0.177 0.000 2.316 708 K HA 0.566 4.793 4.320 -0.154 0.000 0.267 708 K C -1.723 174.853 176.600 -0.040 0.000 1.025 708 K CA -0.382 55.913 56.287 0.014 0.000 0.896 708 K CB 0.519 33.049 32.500 0.050 0.000 1.124 708 K HN 0.469 nan 8.250 nan 0.000 0.451 709 V N 5.683 125.506 119.914 -0.153 0.000 2.465 709 V HA 0.302 4.329 4.120 -0.154 0.000 0.279 709 V C -0.801 175.149 176.094 -0.240 0.000 1.045 709 V CA -0.443 61.781 62.300 -0.127 0.000 0.938 709 V CB 0.320 32.071 31.823 -0.121 0.000 0.986 709 V HN 0.615 nan 8.190 nan 0.000 0.467 710 Y N 2.692 123.011 120.300 0.032 0.000 2.409 710 Y HA 0.676 5.133 4.550 -0.154 0.000 0.343 710 Y C -0.126 175.785 175.900 0.018 0.000 0.973 710 Y CA -0.949 57.185 58.100 0.056 0.000 1.064 710 Y CB 2.215 40.756 38.460 0.136 0.000 1.207 710 Y HN 0.323 nan 8.280 nan 0.000 0.452 711 V N 3.638 123.633 119.914 0.135 0.000 2.443 711 V HA 0.279 4.306 4.120 -0.154 0.000 0.293 711 V C -0.490 175.684 176.094 0.133 0.000 1.021 711 V CA -1.239 61.089 62.300 0.047 0.000 0.848 711 V CB 1.293 33.011 31.823 -0.174 0.000 0.998 711 V HN 0.945 nan 8.190 nan 0.000 0.424 712 N N 3.437 122.240 118.700 0.171 0.000 2.747 712 N HA -0.196 4.451 4.740 -0.154 0.000 0.249 712 N C 0.482 176.082 175.510 0.149 0.000 1.107 712 N CA 1.363 54.509 53.050 0.160 0.000 0.707 712 N CB -0.995 37.566 38.487 0.124 0.000 1.054 712 N HN 1.045 nan 8.380 nan 0.000 0.555 713 D N -2.310 118.200 120.400 0.184 0.000 3.090 713 D HA -0.177 4.370 4.640 -0.154 0.000 0.215 713 D C -0.927 175.518 176.300 0.241 0.000 1.140 713 D CA 1.324 55.409 54.000 0.142 0.000 0.937 713 D CB -0.269 40.555 40.800 0.040 0.000 1.108 713 D HN 0.445 nan 8.370 nan 0.000 0.420 714 K N 1.021 121.583 120.400 0.271 0.000 2.292 714 K HA 0.333 4.560 4.320 -0.154 0.000 0.257 714 K C 0.159 176.871 176.600 0.186 0.000 0.940 714 K CA -0.632 55.794 56.287 0.233 0.000 0.811 714 K CB 1.563 34.144 32.500 0.136 0.000 1.120 714 K HN 0.167 nan 8.250 nan 0.000 0.428 715 E N 1.457 121.697 120.200 0.067 0.000 2.502 715 E HA 0.120 4.377 4.350 -0.154 0.000 0.261 715 E C -0.821 175.722 176.600 -0.095 0.000 0.974 715 E CA 0.270 56.532 56.400 -0.231 0.000 0.936 715 E CB 0.648 30.189 29.700 -0.266 0.000 0.926 715 E HN 0.631 nan 8.360 nan 0.000 0.459 716 A N 2.821 125.564 122.820 -0.127 0.000 2.414 716 A HA 0.441 4.668 4.320 -0.154 0.000 0.306 716 A C -0.913 176.648 177.584 -0.037 0.000 1.054 716 A CA -0.764 51.258 52.037 -0.025 0.000 0.724 716 A CB 1.624 20.606 19.000 -0.029 0.000 1.267 716 A HN 0.497 nan 8.150 nan 0.000 0.418 717 S N 2.556 118.266 115.700 0.017 0.000 2.420 717 S HA 0.540 4.918 4.470 -0.154 0.000 0.313 717 S C -0.208 174.416 174.600 0.039 0.000 1.079 717 S CA -0.535 57.669 58.200 0.006 0.000 1.104 717 S CB 0.233 63.435 63.200 0.003 0.000 0.969 717 S HN 0.559 nan 8.310 nan 0.000 0.471 718 L N 3.693 124.931 121.223 0.025 0.000 2.371 718 L HA 0.443 4.690 4.340 -0.154 0.000 0.272 718 L C 0.930 177.815 176.870 0.025 0.000 1.124 718 L CA -0.304 54.560 54.840 0.040 0.000 0.816 718 L CB 0.789 42.858 42.059 0.017 0.000 1.129 718 L HN 0.719 nan 8.230 nan 0.000 0.448 719 T N -2.479 112.091 114.554 0.026 0.000 2.910 719 T HA 0.269 4.526 4.350 -0.154 0.000 0.287 719 T C 0.709 175.414 174.700 0.008 0.000 1.050 719 T CA -0.892 61.214 62.100 0.011 0.000 1.011 719 T CB 1.909 70.779 68.868 0.003 0.000 1.195 719 T HN 0.498 nan 8.240 nan 0.000 0.540 720 E N -0.089 120.112 120.200 0.002 0.000 2.153 720 E HA -0.108 4.149 4.350 -0.154 0.000 0.194 720 E C 0.772 177.368 176.600 -0.006 0.000 0.988 720 E CA 0.836 57.236 56.400 0.000 0.000 0.811 720 E CB 0.161 29.859 29.700 -0.003 0.000 0.746 720 E HN 0.594 nan 8.360 nan 0.000 0.466 721 Q N 1.256 121.050 119.800 -0.010 0.000 2.288 721 Q HA 0.065 4.313 4.340 -0.154 0.000 0.254 721 Q C -0.599 175.390 176.000 -0.019 0.000 0.932 721 Q CA -0.124 55.668 55.803 -0.019 0.000 0.902 721 Q CB 0.894 29.617 28.738 -0.024 0.000 1.203 721 Q HN -0.031 nan 8.270 nan 0.000 0.415 722 E N 2.704 122.888 120.200 -0.026 0.000 2.452 722 E HA -0.027 4.230 4.350 -0.154 0.000 0.261 722 E C -0.933 175.639 176.600 -0.046 0.000 0.987 722 E CA 0.598 56.983 56.400 -0.026 0.000 0.926 722 E CB 0.602 30.280 29.700 -0.037 0.000 0.934 722 E HN 0.307 nan 8.360 nan 0.000 0.452 723 K N 3.255 123.632 120.400 -0.038 0.000 2.345 723 K HA 0.251 4.479 4.320 -0.154 0.000 0.255 723 K C -1.348 175.107 176.600 -0.241 0.000 0.934 723 K CA -0.915 55.279 56.287 -0.156 0.000 0.801 723 K CB 1.473 33.882 32.500 -0.152 0.000 1.137 723 K HN 0.450 nan 8.250 nan 0.000 0.424 724 D N 1.685 121.877 120.400 -0.346 0.000 2.210 724 D HA 0.202 4.750 4.640 -0.154 0.000 0.249 724 D C -0.746 175.245 176.300 -0.515 0.000 1.078 724 D CA 0.158 53.987 54.000 -0.285 0.000 0.875 724 D CB 0.678 41.368 40.800 -0.183 0.000 1.175 724 D HN 0.322 nan 8.370 nan 0.000 0.440 725 Y N 1.494 121.737 120.300 -0.094 0.000 2.594 725 Y HA 0.264 4.722 4.550 -0.154 0.000 0.338 725 Y C -2.167 173.665 175.900 -0.114 0.000 1.019 725 Y CA -2.015 56.030 58.100 -0.092 0.000 1.306 725 Y CB 1.718 40.121 38.460 -0.095 0.000 1.094 725 Y HN 0.124 nan 8.280 nan 0.000 0.534 726 P HA 0.152 nan 4.420 nan 0.000 0.279 726 P C -0.179 177.112 177.300 -0.015 0.000 1.252 726 P CA -0.179 62.903 63.100 -0.031 0.000 0.811 726 P CB 0.973 32.650 31.700 -0.039 0.000 1.035 727 E N -2.047 118.133 120.200 -0.035 0.000 2.476 727 E HA -0.134 4.123 4.350 -0.154 0.000 0.251 727 E C -0.644 175.949 176.600 -0.012 0.000 1.130 727 E CA 0.918 57.308 56.400 -0.016 0.000 0.736 727 E CB -2.684 27.022 29.700 0.009 0.000 1.298 727 E HN 0.427 nan 8.360 nan 0.000 0.400 728 T N 0.631 115.136 114.554 -0.082 0.000 2.761 728 T HA 0.234 4.491 4.350 -0.154 0.000 0.296 728 T C 1.346 176.024 174.700 -0.035 0.000 0.934 728 T CA -0.010 62.039 62.100 -0.086 0.000 1.091 728 T CB 1.375 70.097 68.868 -0.242 0.000 0.896 728 T HN 0.173 nan 8.240 nan 0.000 0.515 729 Q N 2.704 122.591 119.800 0.145 0.000 2.391 729 Q HA 0.180 4.427 4.340 -0.154 0.000 0.211 729 Q C 0.398 176.698 176.000 0.501 0.000 0.908 729 Q CA 0.130 56.100 55.803 0.278 0.000 0.920 729 Q CB 0.556 29.443 28.738 0.248 0.000 1.056 729 Q HN 0.754 nan 8.270 nan 0.000 0.523 730 S N -2.234 113.753 115.700 0.479 0.000 2.567 730 S HA 0.667 5.044 4.470 -0.154 0.000 0.270 730 S C -1.390 173.477 174.600 0.444 0.000 1.152 730 S CA -0.913 57.631 58.200 0.573 0.000 0.835 730 S CB 1.560 65.106 63.200 0.577 0.000 1.115 730 S HN -0.084 nan 8.310 nan 0.000 0.459 731 V N 2.257 122.439 119.914 0.446 0.000 2.760 731 V HA 0.763 4.790 4.120 -0.154 0.000 0.309 731 V C -1.586 174.650 176.094 0.236 0.000 1.077 731 V CA -0.542 61.919 62.300 0.268 0.000 0.910 731 V CB 1.750 33.657 31.823 0.141 0.000 1.008 731 V HN 0.924 nan 8.190 nan 0.000 0.424 732 F N 5.204 125.141 119.950 -0.022 0.000 2.539 732 F HA 0.667 5.101 4.527 -0.154 0.000 0.318 732 F C -0.860 174.905 175.800 -0.058 0.000 1.135 732 F CA -0.700 57.166 58.000 -0.224 0.000 0.915 732 F CB 1.612 40.408 39.000 -0.340 0.000 1.176 732 F HN 0.301 nan 8.300 nan 0.000 0.440 733 L N 5.673 126.419 121.223 -0.795 0.000 2.264 733 L HA 0.401 4.649 4.340 -0.154 0.000 0.287 733 L C -0.288 176.223 176.870 -0.599 0.000 1.039 733 L CA -0.397 54.056 54.840 -0.645 0.000 0.829 733 L CB 1.212 42.673 42.059 -0.996 0.000 1.211 733 L HN 0.610 nan 8.230 nan 0.000 0.427 734 E N 2.661 122.864 120.200 0.005 0.000 2.115 734 E HA 0.305 4.562 4.350 -0.154 0.000 0.282 734 E C -0.770 176.003 176.600 0.288 0.000 0.987 734 E CA -0.162 56.378 56.400 0.234 0.000 0.797 734 E CB 1.576 31.628 29.700 0.586 0.000 1.086 734 E HN 0.527 nan 8.360 nan 0.000 0.397 735 S N 2.070 117.874 115.700 0.173 0.000 2.718 735 S HA 0.211 4.588 4.470 -0.154 0.000 0.300 735 S C 1.098 175.714 174.600 0.026 0.000 1.117 735 S CA -0.034 58.161 58.200 -0.008 0.000 1.002 735 S CB 1.434 64.548 63.200 -0.144 0.000 1.092 735 S HN 0.589 nan 8.310 nan 0.000 0.542 736 S N 0.838 116.525 115.700 -0.022 0.000 2.428 736 S HA 0.008 4.385 4.470 -0.154 0.000 0.230 736 S C 0.314 174.922 174.600 0.014 0.000 1.014 736 S CA 0.589 58.794 58.200 0.007 0.000 0.957 736 S CB -0.381 62.812 63.200 -0.012 0.000 0.784 736 S HN 0.729 nan 8.310 nan 0.000 0.499 737 D N 1.863 122.260 120.400 -0.004 0.000 2.373 737 D HA 0.367 4.915 4.640 -0.154 0.000 0.227 737 D C 1.180 177.500 176.300 0.033 0.000 1.091 737 D CA 0.030 54.037 54.000 0.013 0.000 0.840 737 D CB 1.722 42.521 40.800 -0.002 0.000 1.060 737 D HN 0.192 nan 8.370 nan 0.000 0.502 738 S N 3.902 119.635 115.700 0.055 0.000 2.440 738 S HA -0.165 4.212 4.470 -0.154 0.000 0.238 738 S C 1.406 176.045 174.600 0.065 0.000 1.010 738 S CA 0.609 58.854 58.200 0.074 0.000 0.972 738 S CB -0.092 63.156 63.200 0.081 0.000 0.774 738 S HN 0.310 nan 8.310 nan 0.000 0.501 739 K N 1.214 121.652 120.400 0.063 0.000 2.589 739 K HA 0.207 4.434 4.320 -0.154 0.000 0.192 739 K C 0.922 177.561 176.600 0.065 0.000 1.029 739 K CA 0.467 56.801 56.287 0.078 0.000 1.031 739 K CB -0.068 32.486 32.500 0.091 0.000 0.821 739 K HN 0.554 nan 8.250 nan 0.000 0.502 740 K N -0.038 120.388 120.400 0.043 0.000 2.438 740 K HA 0.132 4.359 4.320 -0.154 0.000 0.206 740 K C -0.219 176.430 176.600 0.081 0.000 1.081 740 K CA -0.271 56.044 56.287 0.048 0.000 1.053 740 K CB 0.618 33.113 32.500 -0.008 0.000 0.908 740 K HN -0.034 nan 8.250 nan 0.000 0.556 741 N N 1.491 120.191 118.700 0.000 0.000 2.518 741 N HA 0.222 4.869 4.740 -0.154 0.000 0.266 741 N C -0.571 174.729 175.510 -0.350 0.000 1.196 741 N CA 0.366 53.313 53.050 -0.171 0.000 0.947 741 N CB 0.742 39.156 38.487 -0.122 0.000 1.098 741 N HN 0.050 nan 8.380 nan 0.000 0.450 742 I N 0.167 120.340 120.570 -0.662 0.000 2.512 742 I HA 0.413 4.490 4.170 -0.154 0.000 0.287 742 I C 0.319 175.846 176.117 -0.985 0.000 1.069 742 I CA -0.814 60.062 61.300 -0.706 0.000 1.056 742 I CB 2.195 39.839 38.000 -0.594 0.000 1.229 742 I HN 0.385 nan 8.210 nan 0.000 0.429 743 G N 4.846 113.122 108.800 -0.874 0.000 2.448 743 G HA2 0.724 4.592 3.960 -0.154 0.000 0.324 743 G HA3 0.724 4.592 3.960 -0.154 0.000 0.324 743 G C -1.790 172.737 174.900 -0.622 0.000 1.203 743 G CA -0.369 44.204 45.100 -0.879 0.000 0.954 743 G HN 0.398 nan 8.290 nan 0.000 0.480 744 Y N 0.753 120.996 120.300 -0.094 0.000 2.326 744 Y HA 0.464 4.921 4.550 -0.154 0.000 0.329 744 Y C -0.823 175.065 175.900 -0.021 0.000 0.973 744 Y CA -1.312 56.700 58.100 -0.147 0.000 1.162 744 Y CB 2.030 40.224 38.460 -0.443 0.000 1.147 744 Y HN 0.493 nan 8.280 nan 0.000 0.456 745 F N 4.845 124.731 119.950 -0.106 0.000 2.388 745 F HA 0.611 5.045 4.527 -0.154 0.000 0.358 745 F C -1.459 174.034 175.800 -0.511 0.000 1.122 745 F CA -2.295 55.593 58.000 -0.186 0.000 1.056 745 F CB 0.274 39.147 39.000 -0.212 0.000 1.155 745 F HN 0.291 nan 8.300 nan 0.000 0.461 746 F N 7.757 127.382 119.950 -0.542 0.000 2.390 746 F HA 0.263 4.698 4.527 -0.154 0.000 0.361 746 F C 0.663 175.897 175.800 -0.943 0.000 1.124 746 F CA -0.424 57.238 58.000 -0.563 0.000 1.149 746 F CB 0.295 39.193 39.000 -0.169 0.000 1.160 746 F HN 0.453 nan 8.300 nan 0.000 0.501 747 F N 0.980 120.605 119.950 -0.542 0.000 2.120 747 F HA -0.168 4.266 4.527 -0.154 0.000 0.300 747 F C 1.155 176.852 175.800 -0.172 0.000 1.095 747 F CA 1.225 58.950 58.000 -0.459 0.000 1.249 747 F CB -0.501 38.379 39.000 -0.200 0.000 0.995 747 F HN 0.197 nan 8.300 nan 0.000 0.480 748 K N -0.167 120.309 120.400 0.126 0.000 2.324 748 K HA 0.268 4.495 4.320 -0.154 0.000 0.253 748 K C -0.454 176.205 176.600 0.098 0.000 0.932 748 K CA -0.678 55.676 56.287 0.113 0.000 0.799 748 K CB 1.414 33.986 32.500 0.119 0.000 1.154 748 K HN -0.194 nan 8.250 nan 0.000 0.425 749 K N 1.625 122.066 120.400 0.068 0.000 2.491 749 K HA 0.056 4.283 4.320 -0.154 0.000 0.279 749 K C -0.490 176.095 176.600 -0.025 0.000 1.026 749 K CA 0.588 56.891 56.287 0.027 0.000 1.070 749 K CB 0.300 32.818 32.500 0.030 0.000 0.887 749 K HN 0.528 nan 8.250 nan 0.000 0.481 750 S N 1.033 116.638 115.700 -0.158 0.000 2.600 750 S HA 0.205 4.582 4.470 -0.154 0.000 0.300 750 S C -0.602 173.842 174.600 -0.260 0.000 1.087 750 S CA -0.848 57.228 58.200 -0.207 0.000 0.965 750 S CB 2.015 65.049 63.200 -0.278 0.000 1.089 750 S HN 0.504 nan 8.310 nan 0.000 0.496 751 S N 1.964 117.564 115.700 -0.166 0.000 2.404 751 S HA 0.577 4.955 4.470 -0.154 0.000 0.309 751 S C -0.208 174.290 174.600 -0.170 0.000 1.076 751 S CA -0.771 57.346 58.200 -0.137 0.000 1.095 751 S CB -1.098 62.055 63.200 -0.078 0.000 0.972 751 S HN 0.563 nan 8.310 nan 0.000 0.484 752 I N 2.060 122.520 120.570 -0.183 0.000 3.170 752 I HA 0.894 4.971 4.170 -0.154 0.000 0.312 752 I C -0.454 175.637 176.117 -0.042 0.000 1.085 752 I CA -0.991 60.208 61.300 -0.168 0.000 0.999 752 I CB 2.272 40.100 38.000 -0.286 0.000 1.233 752 I HN 0.532 nan 8.210 nan 0.000 0.467 753 S N 3.009 118.686 115.700 -0.038 0.000 2.549 753 S HA 0.795 5.173 4.470 -0.154 0.000 0.280 753 S C -0.936 173.682 174.600 0.030 0.000 1.109 753 S CA -0.787 57.430 58.200 0.028 0.000 0.905 753 S CB 1.862 65.041 63.200 -0.036 0.000 1.081 753 S HN 0.761 nan 8.310 nan 0.000 0.477 754 M N 2.339 122.010 119.600 0.117 0.000 2.550 754 M HA 0.661 5.049 4.480 -0.154 0.000 0.292 754 M C -1.034 175.301 176.300 0.059 0.000 1.221 754 M CA -0.505 54.823 55.300 0.047 0.000 0.873 754 M CB 2.678 35.274 32.600 -0.006 0.000 1.727 754 M HN 1.056 nan 8.290 nan 0.000 0.459 755 S N 1.259 116.967 115.700 0.013 0.000 2.567 755 S HA 0.642 5.020 4.470 -0.154 0.000 0.270 755 S C -1.717 172.891 174.600 0.012 0.000 1.152 755 S CA -0.996 57.213 58.200 0.016 0.000 0.835 755 S CB 2.527 65.728 63.200 0.003 0.000 1.115 755 S HN 0.762 nan 8.310 nan 0.000 0.459 756 K N 1.220 121.631 120.400 0.018 0.000 2.545 756 K HA 0.764 4.992 4.320 -0.154 0.000 0.252 756 K C -1.079 175.539 176.600 0.030 0.000 0.948 756 K CA -0.479 55.825 56.287 0.028 0.000 0.827 756 K CB 1.392 33.904 32.500 0.020 0.000 1.128 756 K HN 1.101 nan 8.250 nan 0.000 0.429 757 A N 3.507 126.356 122.820 0.049 0.000 2.587 757 A HA 0.534 4.761 4.320 -0.154 0.000 0.293 757 A C -1.924 175.701 177.584 0.068 0.000 1.087 757 A CA -0.826 51.235 52.037 0.040 0.000 0.692 757 A CB 1.316 20.328 19.000 0.019 0.000 1.291 757 A HN 0.652 nan 8.150 nan 0.000 0.407 758 L N 0.833 122.083 121.223 0.044 0.000 2.331 758 L HA 0.428 4.676 4.340 -0.154 0.000 0.278 758 L C -0.062 176.839 176.870 0.050 0.000 1.106 758 L CA 0.815 55.687 54.840 0.053 0.000 0.824 758 L CB 0.637 42.710 42.059 0.024 0.000 1.142 758 L HN 0.682 nan 8.230 nan 0.000 0.443 759 Q N 5.208 125.059 119.800 0.086 0.000 2.325 759 Q HA 0.451 4.699 4.340 -0.154 0.000 0.270 759 Q C -1.063 174.935 176.000 -0.003 0.000 1.020 759 Q CA -0.713 55.095 55.803 0.009 0.000 0.785 759 Q CB 2.085 30.773 28.738 -0.083 0.000 1.259 759 Q HN 0.537 nan 8.270 nan 0.000 0.452 760 K N 0.760 121.140 120.400 -0.034 0.000 2.156 760 K HA 0.880 5.107 4.320 -0.154 0.000 0.250 760 K C -0.204 176.353 176.600 -0.071 0.000 0.955 760 K CA -0.790 55.474 56.287 -0.038 0.000 0.855 760 K CB 1.877 34.364 32.500 -0.021 0.000 1.101 760 K HN 0.734 nan 8.250 nan 0.000 0.434 761 G N -0.355 108.397 108.800 -0.079 0.000 2.356 761 G HA2 0.551 4.418 3.960 -0.154 0.000 0.294 761 G HA3 0.551 4.418 3.960 -0.154 0.000 0.294 761 G C -2.010 172.827 174.900 -0.105 0.000 1.423 761 G CA -0.633 44.405 45.100 -0.104 0.000 0.806 761 G HN 0.637 nan 8.290 nan 0.000 0.527 762 A N -1.165 121.598 122.820 -0.095 0.000 2.413 762 A HA 0.677 4.904 4.320 -0.154 0.000 0.307 762 A C 0.185 177.739 177.584 -0.050 0.000 1.087 762 A CA -0.640 51.376 52.037 -0.035 0.000 0.750 762 A CB 0.928 19.951 19.000 0.037 0.000 1.296 762 A HN 0.883 nan 8.150 nan 0.000 0.423 763 W N 0.790 122.100 121.300 0.015 0.000 2.350 763 W HA -0.097 4.471 4.660 -0.153 0.000 0.289 763 W C 2.090 178.606 176.519 -0.005 0.000 1.215 763 W CA 1.718 59.073 57.345 0.015 0.000 1.236 763 W CB 0.219 29.694 29.460 0.026 0.000 1.130 763 W HN 0.813 nan 8.180 nan 0.000 0.541 764 K N 0.531 121.050 120.400 0.198 0.000 2.211 764 K HA -0.204 4.023 4.320 -0.154 0.000 0.204 764 K C 1.260 177.891 176.600 0.052 0.000 1.047 764 K CA 1.782 58.135 56.287 0.109 0.000 0.935 764 K CB -0.213 32.335 32.500 0.079 0.000 0.728 764 K HN 0.020 nan 8.250 nan 0.000 0.452 765 D N 0.559 120.970 120.400 0.017 0.000 2.182 765 D HA -0.173 4.374 4.640 -0.154 0.000 0.201 765 D C 1.679 177.939 176.300 -0.066 0.000 0.986 765 D CA 1.472 55.453 54.000 -0.030 0.000 0.847 765 D CB -0.038 40.723 40.800 -0.065 0.000 0.942 765 D HN 0.565 nan 8.370 nan 0.000 0.467 766 I N -3.920 116.613 120.570 -0.061 0.000 4.018 766 I HA 0.254 4.331 4.170 -0.154 0.000 0.337 766 I C 0.098 176.195 176.117 -0.034 0.000 1.327 766 I CA -0.226 61.009 61.300 -0.108 0.000 1.100 766 I CB 0.414 38.330 38.000 -0.140 0.000 1.025 766 I HN -0.260 nan 8.210 nan 0.000 0.396 767 N N 1.803 120.527 118.700 0.040 0.000 2.699 767 N HA 0.065 4.713 4.740 -0.154 0.000 0.271 767 N C 0.464 176.013 175.510 0.064 0.000 1.216 767 N CA -0.051 53.036 53.050 0.062 0.000 0.844 767 N CB 1.291 39.837 38.487 0.098 0.000 1.462 767 N HN -0.014 nan 8.380 nan 0.000 0.555 768 E N 2.126 122.357 120.200 0.052 0.000 2.147 768 E HA -0.128 4.130 4.350 -0.154 0.000 0.199 768 E C 1.238 177.862 176.600 0.040 0.000 1.005 768 E CA 1.487 57.915 56.400 0.047 0.000 0.810 768 E CB -0.028 29.702 29.700 0.049 0.000 0.736 768 E HN 0.757 nan 8.360 nan 0.000 0.460 769 G N 0.310 109.128 108.800 0.031 0.000 3.026 769 G HA2 -0.074 3.793 3.960 -0.154 0.000 0.208 769 G HA3 -0.074 3.793 3.960 -0.154 0.000 0.208 769 G C 0.745 175.654 174.900 0.015 0.000 1.169 769 G CA -0.132 44.978 45.100 0.017 0.000 0.788 769 G HN 0.042 nan 8.290 nan 0.000 0.533 770 Q N -0.019 119.807 119.800 0.042 0.000 2.169 770 Q HA 0.364 4.612 4.340 -0.154 0.000 0.234 770 Q C 0.047 176.091 176.000 0.074 0.000 0.980 770 Q CA -0.484 55.350 55.803 0.053 0.000 0.941 770 Q CB 1.142 29.959 28.738 0.133 0.000 1.199 770 Q HN 0.110 nan 8.270 nan 0.000 0.496 771 S N 0.843 116.591 115.700 0.080 0.000 2.562 771 S HA -0.004 4.373 4.470 -0.154 0.000 0.281 771 S C 0.332 175.010 174.600 0.131 0.000 1.333 771 S CA -0.354 57.898 58.200 0.087 0.000 1.052 771 S CB 0.258 63.502 63.200 0.073 0.000 0.884 771 S HN 0.559 nan 8.310 nan 0.000 0.506 772 D N 2.834 123.285 120.400 0.085 0.000 2.328 772 D HA 0.050 4.598 4.640 -0.154 0.000 0.221 772 D C 0.366 176.710 176.300 0.074 0.000 1.072 772 D CA -0.130 53.915 54.000 0.075 0.000 0.850 772 D CB -0.042 40.786 40.800 0.046 0.000 0.922 772 D HN 0.292 nan 8.370 nan 0.000 0.516 773 K N 1.639 122.095 120.400 0.093 0.000 2.448 773 K HA -0.036 4.191 4.320 -0.154 0.000 0.278 773 K C 0.127 176.782 176.600 0.092 0.000 1.009 773 K CA -0.062 56.276 56.287 0.085 0.000 0.995 773 K CB 0.608 33.165 32.500 0.095 0.000 0.917 773 K HN 0.207 nan 8.250 nan 0.000 0.481 774 E N 2.686 122.922 120.200 0.059 0.000 2.384 774 E HA 0.102 4.359 4.350 -0.154 0.000 0.266 774 E C -0.910 175.721 176.600 0.051 0.000 1.012 774 E CA -0.302 56.122 56.400 0.041 0.000 0.901 774 E CB 0.815 30.530 29.700 0.024 0.000 0.967 774 E HN 0.221 nan 8.360 nan 0.000 0.435 775 V N 3.643 123.572 119.914 0.026 0.000 2.914 775 V HA 0.466 4.493 4.120 -0.154 0.000 0.314 775 V C -0.590 175.502 176.094 -0.002 0.000 1.084 775 V CA -0.744 61.573 62.300 0.029 0.000 0.963 775 V CB 1.954 33.784 31.823 0.012 0.000 1.025 775 V HN 0.825 nan 8.190 nan 0.000 0.432 776 E N 1.868 122.076 120.200 0.013 0.000 2.372 776 E HA 0.602 4.859 4.350 -0.154 0.000 0.279 776 E C -1.842 174.770 176.600 0.021 0.000 0.946 776 E CA -1.017 55.392 56.400 0.016 0.000 0.769 776 E CB 2.576 32.284 29.700 0.013 0.000 1.230 776 E HN 0.530 nan 8.360 nan 0.000 0.442 777 N N 0.936 119.669 118.700 0.055 0.000 2.494 777 N HA 0.228 4.876 4.740 -0.154 0.000 0.270 777 N C -1.600 173.916 175.510 0.010 0.000 1.285 777 N CA -0.664 52.368 53.050 -0.030 0.000 0.812 777 N CB 2.469 40.874 38.487 -0.136 0.000 1.557 777 N HN 0.663 nan 8.380 nan 0.000 0.487 778 E N 0.454 120.566 120.200 -0.146 0.000 2.249 778 E HA 0.527 4.784 4.350 -0.154 0.000 0.280 778 E C -1.438 175.025 176.600 -0.228 0.000 1.016 778 E CA -0.098 56.262 56.400 -0.066 0.000 0.830 778 E CB 0.571 30.230 29.700 -0.069 0.000 1.081 778 E HN 0.285 nan 8.360 nan 0.000 0.395 779 F N 2.974 122.890 119.950 -0.057 0.000 2.565 779 F HA 0.414 4.848 4.527 -0.155 0.000 0.313 779 F C -0.710 175.065 175.800 -0.041 0.000 1.091 779 F CA -0.864 57.102 58.000 -0.056 0.000 0.915 779 F CB 1.479 40.423 39.000 -0.093 0.000 1.208 779 F HN 0.332 nan 8.300 nan 0.000 0.453 780 L N 2.891 124.195 121.223 0.135 0.000 2.280 780 L HA 0.584 4.831 4.340 -0.154 0.000 0.287 780 L C -0.752 176.139 176.870 0.035 0.000 1.023 780 L CA 0.041 54.909 54.840 0.047 0.000 0.819 780 L CB 0.870 42.919 42.059 -0.016 0.000 1.212 780 L HN 0.626 nan 8.230 nan 0.000 0.420 781 T N 6.072 120.628 114.554 0.004 0.000 2.794 781 T HA 0.584 4.842 4.350 -0.154 0.000 0.280 781 T C -0.269 174.380 174.700 -0.085 0.000 0.987 781 T CA -0.226 61.856 62.100 -0.031 0.000 0.993 781 T CB 1.188 70.039 68.868 -0.028 0.000 0.939 781 T HN 0.353 nan 8.240 nan 0.000 0.449 782 I N 3.089 123.578 120.570 -0.135 0.000 2.436 782 I HA 0.558 4.635 4.170 -0.154 0.000 0.289 782 I C 0.025 176.034 176.117 -0.180 0.000 1.010 782 I CA -0.652 60.528 61.300 -0.202 0.000 1.098 782 I CB 1.887 39.661 38.000 -0.378 0.000 1.266 782 I HN 0.703 nan 8.210 nan 0.000 0.434 783 S N 4.463 120.069 115.700 -0.156 0.000 2.579 783 S HA 0.573 4.950 4.470 -0.154 0.000 0.272 783 S C -1.119 173.382 174.600 -0.165 0.000 1.141 783 S CA -0.886 57.225 58.200 -0.148 0.000 0.843 783 S CB 2.315 65.450 63.200 -0.109 0.000 1.122 783 S HN 0.662 nan 8.310 nan 0.000 0.468 784 Q N 0.881 120.566 119.800 -0.192 0.000 2.309 784 Q HA 0.656 4.903 4.340 -0.154 0.000 0.270 784 Q C -0.749 174.995 176.000 -0.427 0.000 1.023 784 Q CA -0.826 54.837 55.803 -0.233 0.000 0.758 784 Q CB 1.669 30.326 28.738 -0.135 0.000 1.247 784 Q HN 1.062 nan 8.270 nan 0.000 0.455 785 A N 3.601 126.230 122.820 -0.318 0.000 2.371 785 A HA 0.341 4.569 4.320 -0.154 0.000 0.257 785 A C -0.900 176.463 177.584 -0.369 0.000 1.089 785 A CA -0.154 51.695 52.037 -0.313 0.000 0.794 785 A CB 0.315 19.233 19.000 -0.137 0.000 1.029 785 A HN 0.812 nan 8.150 nan 0.000 0.488 786 H N 2.260 121.359 119.070 0.049 0.000 2.736 786 H HA 0.238 4.701 4.556 -0.154 0.000 0.271 786 H C 0.009 175.363 175.328 0.042 0.000 1.184 786 H CA -0.484 55.601 56.048 0.061 0.000 1.378 786 H CB 0.972 30.790 29.762 0.093 0.000 1.428 786 H HN 0.787 nan 8.280 nan 0.000 0.500 787 K N 0.761 121.230 120.400 0.114 0.000 2.379 787 K HA 0.082 4.309 4.320 -0.154 0.000 0.194 787 K C 0.252 176.889 176.600 0.061 0.000 1.031 787 K CA 0.223 56.550 56.287 0.068 0.000 1.037 787 K CB 0.773 33.293 32.500 0.033 0.000 0.824 787 K HN 0.366 nan 8.250 nan 0.000 0.516 788 Q N 0.833 120.677 119.800 0.073 0.000 2.413 788 Q HA 0.269 4.517 4.340 -0.154 0.000 0.276 788 Q C -0.759 175.262 176.000 0.036 0.000 1.099 788 Q CA -0.767 55.063 55.803 0.045 0.000 0.814 788 Q CB 1.288 30.046 28.738 0.033 0.000 1.379 788 Q HN -0.018 nan 8.270 nan 0.000 0.436 789 N N 0.253 118.962 118.700 0.014 0.000 2.518 789 N HA 0.250 4.897 4.740 -0.154 0.000 0.266 789 N C 0.951 176.448 175.510 -0.021 0.000 1.196 789 N CA 1.314 54.361 53.050 -0.005 0.000 0.947 789 N CB 0.738 39.218 38.487 -0.012 0.000 1.098 789 N HN 0.891 nan 8.380 nan 0.000 0.450 790 G N 0.998 109.769 108.800 -0.048 0.000 2.157 790 G HA2 -0.234 3.634 3.960 -0.154 0.000 0.248 790 G HA3 -0.234 3.634 3.960 -0.154 0.000 0.248 790 G C 0.001 174.865 174.900 -0.059 0.000 0.979 790 G CA -0.114 44.946 45.100 -0.066 0.000 0.650 790 G HN 0.565 nan 8.290 nan 0.000 0.529 791 D N 0.671 121.045 120.400 -0.044 0.000 2.369 791 D HA 0.621 5.168 4.640 -0.154 0.000 0.241 791 D C 0.951 177.194 176.300 -0.094 0.000 1.271 791 D CA 1.155 55.143 54.000 -0.020 0.000 0.942 791 D CB 1.226 42.055 40.800 0.049 0.000 1.129 791 D HN 0.883 nan 8.370 nan 0.000 0.476 792 S N -0.809 114.870 115.700 -0.035 0.000 2.636 792 S HA 0.672 5.050 4.470 -0.154 0.000 0.268 792 S C -1.512 173.170 174.600 0.138 0.000 1.159 792 S CA -1.008 57.143 58.200 -0.082 0.000 0.815 792 S CB 1.299 64.443 63.200 -0.093 0.000 1.130 792 S HN 0.495 nan 8.310 nan 0.000 0.471 793 Y N -1.805 118.576 120.300 0.134 0.000 2.597 793 Y HA 0.924 5.382 4.550 -0.154 0.000 0.340 793 Y C -0.463 175.583 175.900 0.244 0.000 1.097 793 Y CA -0.734 57.534 58.100 0.281 0.000 1.037 793 Y CB 1.272 39.987 38.460 0.424 0.000 1.305 793 Y HN 1.327 nan 8.280 nan 0.000 0.463 794 G N 1.909 111.063 108.800 0.590 0.000 2.505 794 G HA2 0.526 4.393 3.960 -0.154 0.000 0.292 794 G HA3 0.526 4.393 3.960 -0.154 0.000 0.292 794 G C -2.297 172.866 174.900 0.438 0.000 1.332 794 G CA -0.730 44.649 45.100 0.465 0.000 1.286 794 G HN 1.190 nan 8.290 nan 0.000 0.606 795 Y N -0.328 120.066 120.300 0.156 0.000 2.624 795 Y HA 0.834 5.292 4.550 -0.154 0.000 0.334 795 Y C -0.971 174.744 175.900 -0.307 0.000 1.155 795 Y CA -2.014 55.775 58.100 -0.518 0.000 1.046 795 Y CB 1.877 39.909 38.460 -0.714 0.000 1.316 795 Y HN 0.556 nan 8.280 nan 0.000 0.457 796 M N 3.347 122.745 119.600 -0.336 0.000 2.205 796 M HA 0.547 4.935 4.480 -0.154 0.000 0.344 796 M C -1.953 174.409 176.300 0.102 0.000 1.085 796 M CA -1.018 54.291 55.300 0.015 0.000 1.001 796 M CB 1.380 34.017 32.600 0.063 0.000 1.626 796 M HN 0.764 nan 8.290 nan 0.000 0.442 797 L N 7.301 128.606 121.223 0.137 0.000 2.260 797 L HA 0.595 4.842 4.340 -0.154 0.000 0.289 797 L C -1.501 175.307 176.870 -0.103 0.000 1.057 797 L CA 0.364 55.172 54.840 -0.053 0.000 0.811 797 L CB 0.155 42.209 42.059 -0.008 0.000 1.184 797 L HN 0.734 nan 8.230 nan 0.000 0.429 798 I N 8.317 128.800 120.570 -0.145 0.000 2.437 798 I HA 0.414 4.492 4.170 -0.154 0.000 0.279 798 I C -2.268 173.722 176.117 -0.213 0.000 1.028 798 I CA -1.552 59.695 61.300 -0.089 0.000 1.142 798 I CB 1.355 39.455 38.000 0.168 0.000 1.266 798 I HN 0.511 nan 8.210 nan 0.000 0.461 799 P HA 0.383 nan 4.420 nan 0.000 0.285 799 P C -0.644 176.527 177.300 -0.214 0.000 1.285 799 P CA -0.553 62.314 63.100 -0.388 0.000 0.854 799 P CB 0.767 32.095 31.700 -0.620 0.000 1.180 800 N N -2.643 115.994 118.700 -0.104 0.000 2.721 800 N HA -0.113 4.535 4.740 -0.154 0.000 0.249 800 N C -0.182 175.370 175.510 0.070 0.000 1.072 800 N CA 1.225 54.289 53.050 0.024 0.000 0.710 800 N CB -2.203 36.349 38.487 0.109 0.000 0.993 800 N HN 0.414 nan 8.380 nan 0.000 0.547 801 V N -3.516 116.457 119.914 0.098 0.000 2.962 801 V HA 0.794 4.821 4.120 -0.154 0.000 0.313 801 V C 0.283 176.504 176.094 0.212 0.000 1.099 801 V CA -1.264 61.116 62.300 0.133 0.000 0.971 801 V CB 2.449 34.355 31.823 0.137 0.000 1.028 801 V HN 0.147 nan 8.190 nan 0.000 0.430 802 D N 1.948 122.432 120.400 0.139 0.000 2.411 802 D HA 0.242 4.789 4.640 -0.154 0.000 0.251 802 D C 1.130 177.406 176.300 -0.039 0.000 1.201 802 D CA -0.316 53.765 54.000 0.134 0.000 0.996 802 D CB 0.902 41.738 40.800 0.060 0.000 1.101 802 D HN 0.676 nan 8.370 nan 0.000 0.504 803 R N 0.044 120.402 120.500 -0.236 0.000 2.097 803 R HA -0.227 4.021 4.340 -0.154 0.000 0.236 803 R C 2.103 178.160 176.300 -0.405 0.000 1.135 803 R CA 2.138 57.817 56.100 -0.702 0.000 0.934 803 R CB -0.802 29.157 30.300 -0.567 0.000 0.846 803 R HN 0.599 nan 8.270 nan 0.000 0.431 804 A N -0.372 122.310 122.820 -0.231 0.000 1.908 804 A HA -0.163 4.064 4.320 -0.154 0.000 0.218 804 A C 2.204 179.700 177.584 -0.147 0.000 1.181 804 A CA 2.156 54.093 52.037 -0.168 0.000 0.627 804 A CB -0.897 18.037 19.000 -0.110 0.000 0.818 804 A HN 0.520 nan 8.150 nan 0.000 0.445 805 T N -0.970 113.522 114.554 -0.104 0.000 2.821 805 T HA -0.092 4.165 4.350 -0.154 0.000 0.267 805 T C 1.593 176.244 174.700 -0.081 0.000 1.046 805 T CA 1.438 63.494 62.100 -0.072 0.000 1.139 805 T CB -0.362 68.496 68.868 -0.016 0.000 0.871 805 T HN 0.516 nan 8.240 nan 0.000 0.454 806 F N 3.000 122.803 119.950 -0.245 0.000 2.134 806 F HA -0.087 4.348 4.527 -0.154 0.000 0.299 806 F C 1.982 177.614 175.800 -0.279 0.000 1.097 806 F CA 1.032 58.882 58.000 -0.249 0.000 1.264 806 F CB -0.473 38.299 39.000 -0.379 0.000 1.001 806 F HN 0.024 nan 8.300 nan 0.000 0.479 807 N N 0.452 118.927 118.700 -0.375 0.000 2.223 807 N HA -0.198 4.450 4.740 -0.154 0.000 0.185 807 N C 1.808 177.084 175.510 -0.391 0.000 1.016 807 N CA 1.306 54.101 53.050 -0.426 0.000 0.863 807 N CB -0.520 37.813 38.487 -0.256 0.000 0.983 807 N HN 0.420 nan 8.380 nan 0.000 0.429 808 Q N 0.416 120.040 119.800 -0.293 0.000 2.123 808 Q HA 0.132 4.379 4.340 -0.154 0.000 0.199 808 Q C 2.017 177.848 176.000 -0.282 0.000 0.966 808 Q CA 1.086 56.747 55.803 -0.236 0.000 0.845 808 Q CB -0.021 28.620 28.738 -0.161 0.000 0.907 808 Q HN 0.321 nan 8.270 nan 0.000 0.439 809 M N -0.097 119.308 119.600 -0.325 0.000 2.132 809 M HA -0.112 4.275 4.480 -0.154 0.000 0.263 809 M C 2.036 178.047 176.300 -0.481 0.000 1.065 809 M CA 1.428 56.532 55.300 -0.327 0.000 1.122 809 M CB -0.440 32.008 32.600 -0.255 0.000 1.365 809 M HN 0.419 nan 8.290 nan 0.000 0.411 810 I N -2.028 118.078 120.570 -0.772 0.000 2.493 810 I HA -0.211 3.866 4.170 -0.154 0.000 0.254 810 I C 1.974 177.594 176.117 -0.828 0.000 1.160 810 I CA 1.328 61.911 61.300 -1.195 0.000 1.445 810 I CB -0.584 36.455 38.000 -1.602 0.000 1.086 810 I HN 0.173 nan 8.210 nan 0.000 0.433 811 K N 1.481 121.584 120.400 -0.495 0.000 2.103 811 K HA -0.083 4.144 4.320 -0.154 0.000 0.204 811 K C 1.942 178.417 176.600 -0.209 0.000 1.052 811 K CA 1.399 57.515 56.287 -0.285 0.000 0.945 811 K CB -0.106 32.267 32.500 -0.210 0.000 0.722 811 K HN 0.542 nan 8.250 nan 0.000 0.443 812 E N 0.718 120.782 120.200 -0.226 0.000 2.150 812 E HA -0.100 4.157 4.350 -0.154 0.000 0.193 812 E C 1.545 178.068 176.600 -0.128 0.000 0.985 812 E CA 0.737 57.042 56.400 -0.159 0.000 0.814 812 E CB 0.026 29.630 29.700 -0.161 0.000 0.752 812 E HN 0.206 nan 8.360 nan 0.000 0.466 813 L N 0.957 122.084 121.223 -0.159 0.000 2.611 813 L HA 0.046 4.294 4.340 -0.154 0.000 0.229 813 L C 1.985 178.971 176.870 0.194 0.000 1.137 813 L CA -0.190 54.656 54.840 0.010 0.000 0.901 813 L CB -0.031 42.069 42.059 0.067 0.000 1.098 813 L HN 0.023 nan 8.230 nan 0.000 0.456 814 E N 1.401 121.642 120.200 0.068 0.000 2.108 814 E HA -0.253 4.005 4.350 -0.154 0.000 0.203 814 E C 1.349 178.097 176.600 0.247 0.000 1.022 814 E CA 2.070 58.584 56.400 0.190 0.000 0.823 814 E CB -0.042 29.700 29.700 0.069 0.000 0.744 814 E HN 0.284 nan 8.360 nan 0.000 0.456 815 S N -0.772 115.021 115.700 0.155 0.000 2.588 815 S HA 0.119 4.496 4.470 -0.154 0.000 0.245 815 S C 1.083 175.738 174.600 0.092 0.000 1.021 815 S CA 0.201 58.472 58.200 0.119 0.000 1.006 815 S CB 0.460 63.713 63.200 0.088 0.000 0.830 815 S HN 0.402 nan 8.310 nan 0.000 0.468 816 S N 1.006 116.772 115.700 0.111 0.000 2.423 816 S HA 0.030 4.408 4.470 -0.154 0.000 0.231 816 S C 0.673 175.161 174.600 -0.187 0.000 1.014 816 S CA 0.126 58.335 58.200 0.014 0.000 0.965 816 S CB -0.455 62.806 63.200 0.102 0.000 0.785 816 S HN 0.438 nan 8.310 nan 0.000 0.495 817 L N 2.555 123.562 121.223 -0.361 0.000 2.456 817 L HA 0.263 4.511 4.340 -0.154 0.000 0.277 817 L C 0.749 177.469 176.870 -0.250 0.000 1.124 817 L CA -0.160 54.338 54.840 -0.570 0.000 0.880 817 L CB -0.046 41.605 42.059 -0.681 0.000 1.192 817 L HN 0.075 nan 8.230 nan 0.000 0.463 818 I N 2.535 122.981 120.570 -0.207 0.000 2.339 818 I HA 0.170 4.247 4.170 -0.154 0.000 0.245 818 I C 0.674 176.728 176.117 -0.105 0.000 1.096 818 I CA 0.719 61.964 61.300 -0.093 0.000 1.408 818 I CB -0.699 37.291 38.000 -0.017 0.000 1.092 818 I HN 0.681 nan 8.210 nan 0.000 0.423 819 E N 0.176 120.294 120.200 -0.136 0.000 2.388 819 E HA 0.317 4.575 4.350 -0.154 0.000 0.280 819 E C -0.968 175.568 176.600 -0.107 0.000 1.019 819 E CA -0.463 55.878 56.400 -0.097 0.000 0.806 819 E CB 1.243 30.910 29.700 -0.055 0.000 1.246 819 E HN 0.137 nan 8.360 nan 0.000 0.443 820 N N 3.001 121.655 118.700 -0.078 0.000 2.785 820 N HA 0.167 4.814 4.740 -0.154 0.000 0.224 820 N C -1.372 174.102 175.510 -0.059 0.000 1.448 820 N CA -0.217 52.790 53.050 -0.072 0.000 0.748 820 N CB -0.070 38.356 38.487 -0.102 0.000 1.385 820 N HN 0.513 nan 8.380 nan 0.000 0.538 821 N N -0.283 118.396 118.700 -0.035 0.000 3.091 821 N HA 0.189 4.837 4.740 -0.154 0.000 0.329 821 N C 1.004 176.486 175.510 -0.047 0.000 1.430 821 N CA -0.581 52.441 53.050 -0.047 0.000 0.755 821 N CB 0.205 38.671 38.487 -0.034 0.000 1.626 821 N HN 0.041 nan 8.380 nan 0.000 0.614 822 E N -1.146 119.008 120.200 -0.076 0.000 2.409 822 E HA -0.134 4.123 4.350 -0.154 0.000 0.198 822 E C 0.453 177.070 176.600 0.028 0.000 1.024 822 E CA 1.893 58.227 56.400 -0.111 0.000 0.861 822 E CB -0.811 28.798 29.700 -0.152 0.000 0.788 822 E HN 0.809 nan 8.360 nan 0.000 0.521 823 T N -2.429 112.165 114.554 0.066 0.000 2.954 823 T HA 0.342 4.599 4.350 -0.154 0.000 0.252 823 T C 0.389 175.206 174.700 0.194 0.000 0.983 823 T CA -0.289 61.896 62.100 0.142 0.000 0.941 823 T CB 0.212 69.136 68.868 0.092 0.000 1.141 823 T HN 0.076 nan 8.240 nan 0.000 0.500 824 L N 1.335 122.640 121.223 0.136 0.000 2.436 824 L HA 0.651 4.899 4.340 -0.154 0.000 0.268 824 L C -1.869 175.077 176.870 0.127 0.000 0.974 824 L CA -0.509 54.417 54.840 0.144 0.000 0.826 824 L CB 2.382 44.482 42.059 0.070 0.000 1.291 824 L HN 0.148 nan 8.230 nan 0.000 0.406 825 Q N 2.989 122.907 119.800 0.196 0.000 2.285 825 Q HA 0.719 4.966 4.340 -0.154 0.000 0.269 825 Q C -1.565 174.572 176.000 0.230 0.000 1.030 825 Q CA -0.595 55.321 55.803 0.188 0.000 0.788 825 Q CB 2.337 31.258 28.738 0.305 0.000 1.266 825 Q HN 0.646 nan 8.270 nan 0.000 0.438 826 S N 1.646 117.324 115.700 -0.037 0.000 2.535 826 S HA 0.689 5.067 4.470 -0.154 0.000 0.272 826 S C -1.669 172.683 174.600 -0.412 0.000 1.149 826 S CA -0.468 57.675 58.200 -0.095 0.000 0.888 826 S CB 1.611 64.862 63.200 0.086 0.000 1.110 826 S HN 0.302 nan 8.310 nan 0.000 0.463 827 V N 4.543 124.146 119.914 -0.519 0.000 2.735 827 V HA 0.591 4.618 4.120 -0.154 0.000 0.310 827 V C -1.407 174.668 176.094 -0.033 0.000 1.061 827 V CA -0.707 61.325 62.300 -0.446 0.000 0.913 827 V CB 1.844 33.229 31.823 -0.730 0.000 1.005 827 V HN 0.870 nan 8.190 nan 0.000 0.428 828 Y N 3.041 123.231 120.300 -0.184 0.000 2.341 828 Y HA 0.580 5.037 4.550 -0.154 0.000 0.338 828 Y C -0.480 175.274 175.900 -0.243 0.000 0.965 828 Y CA -1.495 56.441 58.100 -0.274 0.000 1.108 828 Y CB 1.731 39.995 38.460 -0.327 0.000 1.180 828 Y HN 0.697 nan 8.280 nan 0.000 0.458 829 D N 5.124 125.113 120.400 -0.686 0.000 2.485 829 D HA 0.333 4.880 4.640 -0.154 0.000 0.221 829 D C 0.689 176.346 176.300 -1.071 0.000 1.112 829 D CA 0.307 53.925 54.000 -0.637 0.000 0.911 829 D CB 1.215 41.842 40.800 -0.287 0.000 1.019 829 D HN 0.813 nan 8.370 nan 0.000 0.516 830 A N 4.530 126.611 122.820 -1.231 0.000 1.940 830 A HA -0.195 4.032 4.320 -0.154 0.000 0.219 830 A C 2.046 179.383 177.584 -0.412 0.000 1.176 830 A CA 1.361 52.833 52.037 -0.942 0.000 0.631 830 A CB -0.241 18.470 19.000 -0.483 0.000 0.814 830 A HN 0.557 nan 8.150 nan 0.000 0.446 831 K N -0.781 119.434 120.400 -0.310 0.000 2.057 831 K HA -0.168 4.060 4.320 -0.154 0.000 0.207 831 K C 2.231 178.742 176.600 -0.149 0.000 1.049 831 K CA 1.719 57.900 56.287 -0.177 0.000 0.931 831 K CB -0.158 32.258 32.500 -0.140 0.000 0.714 831 K HN 0.613 nan 8.250 nan 0.000 0.440 832 Q N -1.195 118.497 119.800 -0.180 0.000 2.269 832 Q HA 0.030 4.278 4.340 -0.154 0.000 0.201 832 Q C 0.512 176.452 176.000 -0.100 0.000 0.946 832 Q CA 0.733 56.467 55.803 -0.115 0.000 0.877 832 Q CB 0.595 29.276 28.738 -0.095 0.000 0.963 832 Q HN 0.606 nan 8.270 nan 0.000 0.472 833 G N 0.968 109.650 108.800 -0.196 0.000 2.256 833 G HA2 -0.210 3.657 3.960 -0.154 0.000 0.272 833 G HA3 -0.210 3.657 3.960 -0.154 0.000 0.272 833 G C -0.356 174.511 174.900 -0.055 0.000 1.076 833 G CA 0.107 45.146 45.100 -0.101 0.000 0.882 833 G HN 0.180 nan 8.290 nan 0.000 0.497 834 V N 0.636 120.463 119.914 -0.146 0.000 2.680 834 V HA 0.779 4.807 4.120 -0.154 0.000 0.309 834 V C -0.023 176.146 176.094 0.126 0.000 1.052 834 V CA -1.049 61.301 62.300 0.083 0.000 0.908 834 V CB 1.886 33.757 31.823 0.080 0.000 1.001 834 V HN 0.341 nan 8.190 nan 0.000 0.431 835 W N 1.803 123.320 121.300 0.362 0.000 2.666 835 W HA 0.713 5.280 4.660 -0.154 0.000 0.334 835 W C 0.187 176.906 176.519 0.332 0.000 1.051 835 W CA -0.830 56.743 57.345 0.380 0.000 1.224 835 W CB 2.564 32.278 29.460 0.424 0.000 1.405 835 W HN 0.734 nan 8.180 nan 0.000 0.513 836 G N 2.743 111.902 108.800 0.598 0.000 2.478 836 G HA2 0.777 4.645 3.960 -0.154 0.000 0.317 836 G HA3 0.777 4.645 3.960 -0.154 0.000 0.317 836 G C -1.498 173.837 174.900 0.725 0.000 1.259 836 G CA -0.542 44.962 45.100 0.673 0.000 0.933 836 G HN 0.353 nan 8.290 nan 0.000 0.478 837 I N 1.274 122.204 120.570 0.600 0.000 2.656 837 I HA 0.404 4.481 4.170 -0.154 0.000 0.292 837 I C -0.779 175.629 176.117 0.484 0.000 1.144 837 I CA -1.093 60.512 61.300 0.509 0.000 1.038 837 I CB 2.811 40.976 38.000 0.276 0.000 1.244 837 I HN 0.169 nan 8.210 nan 0.000 0.420 838 V N 5.182 125.357 119.914 0.435 0.000 2.483 838 V HA 0.435 4.462 4.120 -0.154 0.000 0.297 838 V C -0.382 175.953 176.094 0.402 0.000 1.027 838 V CA -0.745 61.786 62.300 0.386 0.000 0.855 838 V CB 1.908 33.923 31.823 0.319 0.000 0.995 838 V HN 0.601 nan 8.190 nan 0.000 0.424 839 K N 3.280 123.933 120.400 0.421 0.000 2.274 839 K HA 0.460 4.688 4.320 -0.154 0.000 0.262 839 K C -0.607 176.159 176.600 0.277 0.000 0.961 839 K CA -0.587 55.911 56.287 0.351 0.000 0.833 839 K CB 1.788 34.486 32.500 0.332 0.000 1.102 839 K HN 0.613 nan 8.250 nan 0.000 0.436 840 Y N 0.920 121.275 120.300 0.091 0.000 2.482 840 Y HA -0.013 4.445 4.550 -0.154 0.000 0.270 840 Y C 0.282 176.094 175.900 -0.146 0.000 1.152 840 Y CA 0.054 58.074 58.100 -0.134 0.000 1.292 840 Y CB 0.440 38.812 38.460 -0.147 0.000 1.070 840 Y HN 0.659 nan 8.280 nan 0.000 0.528 841 D N -3.243 117.206 120.400 0.081 0.000 2.610 841 D HA 0.129 4.676 4.640 -0.154 0.000 0.271 841 D C -0.644 175.689 176.300 0.055 0.000 1.174 841 D CA -0.713 53.309 54.000 0.037 0.000 0.949 841 D CB 0.500 41.327 40.800 0.046 0.000 1.430 841 D HN -0.233 nan 8.370 nan 0.000 0.467 842 D N -0.192 120.228 120.400 0.033 0.000 2.434 842 D HA 0.114 4.662 4.640 -0.154 0.000 0.232 842 D C 0.209 176.522 176.300 0.020 0.000 1.166 842 D CA 0.019 54.041 54.000 0.036 0.000 0.830 842 D CB -0.079 40.734 40.800 0.023 0.000 0.960 842 D HN 0.418 nan 8.370 nan 0.000 0.497 843 S N -0.827 114.884 115.700 0.019 0.000 2.624 843 S HA 0.273 4.650 4.470 -0.154 0.000 0.263 843 S C 0.444 175.035 174.600 -0.015 0.000 1.287 843 S CA -0.761 57.439 58.200 -0.001 0.000 0.990 843 S CB 1.687 64.887 63.200 -0.001 0.000 0.950 843 S HN -0.100 nan 8.310 nan 0.000 0.561 844 V N 2.322 122.215 119.914 -0.036 0.000 2.427 844 V HA 0.287 4.315 4.120 -0.154 0.000 0.268 844 V C 0.118 176.163 176.094 -0.082 0.000 1.046 844 V CA -0.252 62.011 62.300 -0.062 0.000 0.970 844 V CB 0.516 32.297 31.823 -0.070 0.000 1.001 844 V HN 0.912 nan 8.190 nan 0.000 0.476 845 S N 3.564 119.201 115.700 -0.106 0.000 2.438 845 S HA 0.363 4.740 4.470 -0.154 0.000 0.316 845 S C 0.262 174.735 174.600 -0.212 0.000 1.084 845 S CA -0.440 57.680 58.200 -0.133 0.000 1.107 845 S CB 1.076 64.206 63.200 -0.116 0.000 0.981 845 S HN 0.787 nan 8.310 nan 0.000 0.466 846 T N 5.004 119.424 114.554 -0.223 0.000 2.728 846 T HA 0.353 4.611 4.350 -0.154 0.000 0.296 846 T C 0.008 174.466 174.700 -0.404 0.000 0.940 846 T CA -0.364 61.551 62.100 -0.309 0.000 1.013 846 T CB -0.000 68.728 68.868 -0.232 0.000 0.912 846 T HN 0.347 nan 8.240 nan 0.000 0.484 847 I N 2.747 122.899 120.570 -0.698 0.000 2.354 847 I HA 0.247 4.324 4.170 -0.154 0.000 0.292 847 I C 1.004 176.615 176.117 -0.843 0.000 0.989 847 I CA -0.540 60.251 61.300 -0.847 0.000 1.188 847 I CB 0.869 38.069 38.000 -1.334 0.000 1.342 847 I HN 0.738 nan 8.210 nan 0.000 0.457 848 S N 4.626 120.068 115.700 -0.431 0.000 3.419 848 S HA -0.289 4.089 4.470 -0.154 0.000 0.350 848 S C 0.946 175.404 174.600 -0.236 0.000 1.128 848 S CA 1.258 59.310 58.200 -0.246 0.000 0.999 848 S CB -1.535 61.597 63.200 -0.112 0.000 0.923 848 S HN 0.931 nan 8.310 nan 0.000 0.522 849 N N -0.266 118.269 118.700 -0.275 0.000 2.710 849 N HA -0.263 4.384 4.740 -0.154 0.000 0.249 849 N C 0.515 175.917 175.510 -0.180 0.000 1.059 849 N CA 1.925 54.855 53.050 -0.200 0.000 0.720 849 N CB -0.705 37.717 38.487 -0.109 0.000 0.983 849 N HN 0.825 nan 8.380 nan 0.000 0.544 850 Q N -1.835 117.778 119.800 -0.311 0.000 2.534 850 Q HA 0.239 4.486 4.340 -0.154 0.000 0.252 850 Q C 0.107 175.995 176.000 -0.187 0.000 0.850 850 Q CA 0.878 56.590 55.803 -0.151 0.000 0.974 850 Q CB 0.617 29.345 28.738 -0.018 0.000 1.205 850 Q HN 0.460 nan 8.270 nan 0.000 0.593 851 F N -0.922 118.742 119.950 -0.477 0.000 2.754 851 F HA 0.613 5.047 4.527 -0.154 0.000 0.320 851 F C -1.599 173.842 175.800 -0.599 0.000 1.156 851 F CA -1.264 56.336 58.000 -0.666 0.000 0.950 851 F CB 1.216 39.586 39.000 -1.051 0.000 1.388 851 F HN -0.339 nan 8.300 nan 0.000 0.485 852 Q N 1.405 120.981 119.800 -0.372 0.000 2.347 852 Q HA 0.667 4.914 4.340 -0.154 0.000 0.271 852 Q C -1.460 174.390 176.000 -0.251 0.000 1.064 852 Q CA -1.360 54.257 55.803 -0.310 0.000 0.800 852 Q CB 3.339 31.914 28.738 -0.271 0.000 1.304 852 Q HN 0.714 nan 8.270 nan 0.000 0.438 853 V N 0.483 120.285 119.914 -0.188 0.000 2.459 853 V HA 0.477 4.505 4.120 -0.154 0.000 0.295 853 V C 0.093 176.113 176.094 -0.123 0.000 1.029 853 V CA -0.634 61.541 62.300 -0.208 0.000 0.874 853 V CB 0.912 32.415 31.823 -0.533 0.000 0.985 853 V HN 0.807 nan 8.190 nan 0.000 0.438 854 L N 1.501 122.710 121.223 -0.023 0.000 2.858 854 L HA 0.532 4.779 4.340 -0.154 0.000 0.251 854 L C 0.699 177.606 176.870 0.061 0.000 1.149 854 L CA 0.150 54.991 54.840 0.002 0.000 0.955 854 L CB -0.059 41.985 42.059 -0.025 0.000 1.289 854 L HN 0.612 nan 8.230 nan 0.000 0.542 855 K N 0.983 121.486 120.400 0.173 0.000 2.375 855 K HA 0.444 4.671 4.320 -0.154 0.000 0.249 855 K C -0.539 176.266 176.600 0.343 0.000 0.942 855 K CA -0.882 55.513 56.287 0.180 0.000 0.806 855 K CB 2.737 35.253 32.500 0.026 0.000 1.227 855 K HN -0.084 nan 8.250 nan 0.000 0.430 856 R N 1.085 121.723 120.500 0.230 0.000 2.538 856 R HA 0.266 4.513 4.340 -0.154 0.000 0.282 856 R C -0.062 176.464 176.300 0.376 0.000 1.009 856 R CA 1.033 57.265 56.100 0.221 0.000 1.063 856 R CB 0.059 30.371 30.300 0.020 0.000 0.945 856 R HN 0.824 nan 8.270 nan 0.000 0.414 857 G N 1.446 110.518 108.800 0.454 0.000 2.352 857 G HA2 0.146 4.014 3.960 -0.154 0.000 0.283 857 G HA3 0.146 4.014 3.960 -0.154 0.000 0.283 857 G C -1.761 173.216 174.900 0.129 0.000 1.308 857 G CA -0.491 44.740 45.100 0.218 0.000 0.892 857 G HN 0.536 nan 8.290 nan 0.000 0.504 858 V N 0.511 120.293 119.914 -0.220 0.000 2.495 858 V HA 0.765 4.793 4.120 -0.154 0.000 0.298 858 V C -1.074 174.968 176.094 -0.086 0.000 1.031 858 V CA -0.629 61.643 62.300 -0.047 0.000 0.871 858 V CB 1.149 32.901 31.823 -0.119 0.000 0.988 858 V HN 0.665 nan 8.190 nan 0.000 0.432 859 Y N 1.132 121.530 120.300 0.162 0.000 2.512 859 Y HA 0.736 5.194 4.550 -0.154 0.000 0.348 859 Y C 0.259 176.277 175.900 0.197 0.000 0.990 859 Y CA -1.040 57.185 58.100 0.210 0.000 1.033 859 Y CB 2.555 41.177 38.460 0.271 0.000 1.259 859 Y HN 0.509 nan 8.280 nan 0.000 0.461 860 T N 3.954 118.706 114.554 0.329 0.000 3.050 860 T HA 0.629 4.886 4.350 -0.154 0.000 0.310 860 T C -0.814 174.030 174.700 0.240 0.000 0.978 860 T CA -0.393 61.873 62.100 0.276 0.000 1.013 860 T CB 0.382 69.355 68.868 0.175 0.000 1.000 860 T HN 0.386 nan 8.240 nan 0.000 0.447 861 I N 2.440 123.190 120.570 0.300 0.000 2.569 861 I HA 0.643 4.720 4.170 -0.154 0.000 0.296 861 I C -0.030 176.308 176.117 0.369 0.000 1.028 861 I CA -0.994 60.431 61.300 0.209 0.000 1.082 861 I CB 2.310 40.306 38.000 -0.006 0.000 1.264 861 I HN 0.338 nan 8.210 nan 0.000 0.429 862 R N 4.978 125.635 120.500 0.261 0.000 2.561 862 R HA 0.458 4.705 4.340 -0.154 0.000 0.297 862 R C -1.225 175.249 176.300 0.289 0.000 0.969 862 R CA -0.831 55.446 56.100 0.294 0.000 0.879 862 R CB 1.682 32.070 30.300 0.147 0.000 1.178 862 R HN 0.576 nan 8.270 nan 0.000 0.445 863 K N 3.082 123.710 120.400 0.379 0.000 2.234 863 K HA 0.171 4.398 4.320 -0.154 0.000 0.277 863 K C -1.065 175.544 176.600 0.015 0.000 1.038 863 K CA -0.296 56.080 56.287 0.148 0.000 0.888 863 K CB 1.259 33.980 32.500 0.369 0.000 1.091 863 K HN 0.609 nan 8.250 nan 0.000 0.467 864 E N 3.381 123.522 120.200 -0.098 0.000 2.489 864 E HA 0.256 4.513 4.350 -0.154 0.000 0.232 864 E C 0.033 176.583 176.600 -0.083 0.000 0.990 864 E CA 0.005 56.372 56.400 -0.055 0.000 0.768 864 E CB 1.219 30.899 29.700 -0.034 0.000 1.270 864 E HN 0.991 nan 8.360 nan 0.000 0.423 865 G N 3.171 111.934 108.800 -0.063 0.000 2.552 865 G HA2 -0.320 3.547 3.960 -0.154 0.000 0.267 865 G HA3 -0.320 3.547 3.960 -0.154 0.000 0.267 865 G C 0.301 175.138 174.900 -0.106 0.000 1.174 865 G CA 0.216 45.285 45.100 -0.051 0.000 0.955 865 G HN 0.539 nan 8.290 nan 0.000 0.546 866 D N 2.525 122.873 120.400 -0.086 0.000 2.395 866 D HA 0.229 4.776 4.640 -0.154 0.000 0.213 866 D C 0.574 176.798 176.300 -0.127 0.000 1.110 866 D CA 0.477 54.425 54.000 -0.088 0.000 0.835 866 D CB 0.342 41.161 40.800 0.033 0.000 0.965 866 D HN 0.606 nan 8.370 nan 0.000 0.505 867 E N 0.514 120.594 120.200 -0.200 0.000 2.242 867 E HA 0.314 4.572 4.350 -0.154 0.000 0.275 867 E C -0.669 175.538 176.600 -0.655 0.000 1.002 867 E CA -0.589 55.678 56.400 -0.221 0.000 0.841 867 E CB 1.517 31.229 29.700 0.021 0.000 1.109 867 E HN 0.024 nan 8.360 nan 0.000 0.394 868 Y N 0.769 120.563 120.300 -0.843 0.000 2.331 868 Y HA 0.275 4.733 4.550 -0.154 0.000 0.334 868 Y C -0.057 175.559 175.900 -0.474 0.000 0.960 868 Y CA -0.898 56.820 58.100 -0.638 0.000 1.130 868 Y CB 1.745 39.683 38.460 -0.870 0.000 1.164 868 Y HN 0.226 nan 8.280 nan 0.000 0.458 869 K N 3.887 124.215 120.400 -0.119 0.000 2.248 869 K HA 0.558 4.785 4.320 -0.154 0.000 0.281 869 K C -1.153 175.367 176.600 -0.133 0.000 1.054 869 K CA 0.023 56.258 56.287 -0.086 0.000 0.903 869 K CB 0.631 33.121 32.500 -0.016 0.000 1.077 869 K HN 0.518 nan 8.250 nan 0.000 0.474 870 I N 2.153 122.627 120.570 -0.160 0.000 2.441 870 I HA 0.461 4.539 4.170 -0.154 0.000 0.295 870 I C -0.517 175.598 176.117 -0.004 0.000 0.994 870 I CA -0.587 60.627 61.300 -0.143 0.000 1.144 870 I CB 2.165 40.004 38.000 -0.269 0.000 1.314 870 I HN 0.571 nan 8.210 nan 0.000 0.445 871 A N 6.027 128.885 122.820 0.063 0.000 2.409 871 A HA 0.535 4.762 4.320 -0.154 0.000 0.300 871 A C -1.440 176.207 177.584 0.106 0.000 1.273 871 A CA -0.374 51.707 52.037 0.073 0.000 0.774 871 A CB 0.261 19.292 19.000 0.052 0.000 1.144 871 A HN 0.612 nan 8.150 nan 0.000 0.472 872 Y N 2.313 122.582 120.300 -0.051 0.000 2.409 872 Y HA 0.681 5.138 4.550 -0.154 0.000 0.339 872 Y C -1.601 174.266 175.900 -0.055 0.000 1.033 872 Y CA -1.320 56.664 58.100 -0.194 0.000 1.094 872 Y CB 1.433 39.729 38.460 -0.274 0.000 1.210 872 Y HN 0.609 nan 8.280 nan 0.000 0.456 873 Y N 5.818 125.392 120.300 -1.210 0.000 2.396 873 Y HA 0.340 4.797 4.550 -0.154 0.000 0.332 873 Y C -1.415 173.864 175.900 -1.035 0.000 1.034 873 Y CA -1.518 56.042 58.100 -0.900 0.000 1.057 873 Y CB 1.450 39.640 38.460 -0.450 0.000 1.220 873 Y HN 0.792 nan 8.280 nan 0.000 0.440 874 N N 8.147 126.112 118.700 -1.226 0.000 2.500 874 N HA 0.285 4.932 4.740 -0.154 0.000 0.236 874 N C -1.992 172.861 175.510 -1.094 0.000 1.022 874 N CA -2.072 50.495 53.050 -0.804 0.000 0.935 874 N CB 1.302 39.601 38.487 -0.314 0.000 1.147 874 N HN 0.361 nan 8.380 nan 0.000 0.512 875 P HA -0.130 nan 4.420 nan 0.000 0.220 875 P C 0.334 177.439 177.300 -0.325 0.000 1.148 875 P CA 1.239 63.905 63.100 -0.723 0.000 0.803 875 P CB 0.394 31.749 31.700 -0.575 0.000 0.782 876 E N -0.284 119.818 120.200 -0.163 0.000 2.076 876 E HA -0.078 4.180 4.350 -0.154 0.000 0.190 876 E C 1.845 178.409 176.600 -0.059 0.000 0.979 876 E CA 1.832 58.211 56.400 -0.034 0.000 0.807 876 E CB -0.409 29.325 29.700 0.056 0.000 0.761 876 E HN 0.362 nan 8.360 nan 0.000 0.454 877 T N -2.144 112.350 114.554 -0.100 0.000 3.081 877 T HA 0.032 4.290 4.350 -0.154 0.000 0.250 877 T C 0.464 175.123 174.700 -0.069 0.000 1.100 877 T CA -0.161 61.903 62.100 -0.060 0.000 1.038 877 T CB 0.157 69.003 68.868 -0.037 0.000 0.962 877 T HN 0.052 nan 8.240 nan 0.000 0.516 878 Q N 0.784 120.479 119.800 -0.174 0.000 2.463 878 Q HA -0.153 4.094 4.340 -0.154 0.000 0.299 878 Q C -0.805 175.234 176.000 0.065 0.000 1.353 878 Q CA 0.696 56.468 55.803 -0.053 0.000 0.828 878 Q CB -1.632 27.163 28.738 0.095 0.000 1.157 878 Q HN 0.756 nan 8.270 nan 0.000 0.436 879 E N -0.841 119.311 120.200 -0.079 0.000 2.413 879 E HA 0.533 4.790 4.350 -0.154 0.000 0.277 879 E C -0.704 175.915 176.600 0.032 0.000 0.958 879 E CA -0.362 56.068 56.400 0.050 0.000 0.779 879 E CB 2.148 31.872 29.700 0.041 0.000 1.278 879 E HN 0.104 nan 8.360 nan 0.000 0.456 880 S N 0.204 115.985 115.700 0.135 0.000 2.414 880 S HA 0.870 5.248 4.470 -0.154 0.000 0.267 880 S C -0.919 173.854 174.600 0.288 0.000 1.165 880 S CA 0.306 58.622 58.200 0.194 0.000 1.028 880 S CB 0.891 64.197 63.200 0.177 0.000 1.154 880 S HN 0.594 nan 8.310 nan 0.000 0.472 881 A N 0.687 123.694 122.820 0.311 0.000 2.599 881 A HA 0.656 4.883 4.320 -0.154 0.000 0.294 881 A C -3.152 174.479 177.584 0.078 0.000 1.055 881 A CA -1.188 50.942 52.037 0.156 0.000 0.683 881 A CB 0.175 19.219 19.000 0.073 0.000 1.278 881 A HN 0.552 nan 8.150 nan 0.000 0.412 882 P HA 0.156 nan 4.420 nan 0.000 0.266 882 P C 0.011 177.325 177.300 0.024 0.000 1.195 882 P CA 0.089 63.210 63.100 0.036 0.000 0.768 882 P CB 0.553 32.270 31.700 0.029 0.000 0.838 883 D N 2.209 122.636 120.400 0.045 0.000 2.133 883 D HA -0.237 4.311 4.640 -0.154 0.000 0.192 883 D C 1.807 178.170 176.300 0.105 0.000 1.001 883 D CA 1.469 55.512 54.000 0.071 0.000 0.844 883 D CB -0.377 40.468 40.800 0.076 0.000 0.944 883 D HN 0.564 nan 8.370 nan 0.000 0.447 884 Q N 1.135 120.982 119.800 0.078 0.000 2.364 884 Q HA -0.159 4.089 4.340 -0.154 0.000 0.209 884 Q C 1.482 177.501 176.000 0.030 0.000 0.977 884 Q CA 1.215 57.058 55.803 0.067 0.000 0.885 884 Q CB -0.384 28.379 28.738 0.043 0.000 0.941 884 Q HN 0.410 nan 8.270 nan 0.000 0.464 885 E N 0.369 120.570 120.200 0.003 0.000 2.230 885 E HA -0.053 4.205 4.350 -0.154 0.000 0.192 885 E C 1.815 178.376 176.600 -0.065 0.000 0.987 885 E CA 1.143 57.522 56.400 -0.034 0.000 0.841 885 E CB 0.529 30.198 29.700 -0.051 0.000 0.783 885 E HN 0.406 nan 8.360 nan 0.000 0.481 886 V N -2.560 117.314 119.914 -0.067 0.000 3.612 886 V HA 0.309 4.336 4.120 -0.154 0.000 0.268 886 V C 0.010 176.204 176.094 0.166 0.000 1.365 886 V CA -0.389 61.885 62.300 -0.044 0.000 1.044 886 V CB 0.180 31.766 31.823 -0.395 0.000 0.820 886 V HN 0.018 nan 8.190 nan 0.000 0.444 887 F N 1.297 121.235 119.950 -0.021 0.000 2.540 887 F HA 0.806 5.241 4.527 -0.154 0.000 0.317 887 F C -0.564 175.216 175.800 -0.033 0.000 1.104 887 F CA -0.717 57.260 58.000 -0.038 0.000 0.913 887 F CB 1.726 40.691 39.000 -0.058 0.000 1.170 887 F HN -0.145 nan 8.300 nan 0.000 0.450 888 K N 5.723 125.684 120.400 -0.731 0.000 2.498 888 K HA 0.434 4.661 4.320 -0.154 0.000 0.254 888 K C -1.188 175.029 176.600 -0.638 0.000 0.933 888 K CA -0.557 55.446 56.287 -0.473 0.000 0.806 888 K CB 2.256 34.611 32.500 -0.242 0.000 1.301 888 K HN 0.886 nan 8.250 nan 0.000 0.432 893 H N 0.000 119.111 119.070 0.069 0.000 2.539 893 H HA 0.000 4.463 4.556 -0.154 0.000 0.296 893 H CA 0.000 56.059 56.048 0.018 0.000 1.023 893 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 893 H HN 0.000 nan 8.280 nan 0.000 0.496