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 3hvd_1_F DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NXXXXXXXXX XXXRTISKNT STSRTHTSEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXSNSSTVA IDHSLXXXXX XTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDDFSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKR DATA SEQUENCE ILIFSKKGYE I 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.694 174.700 -0.010 0.000 1.109 174 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 174 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 175 V N 3.838 123.744 119.914 -0.014 0.000 2.465 175 V HA 0.530 4.650 4.120 0.000 0.000 0.279 175 V C -2.156 173.926 176.094 -0.021 0.000 1.045 175 V CA -1.508 60.783 62.300 -0.015 0.000 0.938 175 V CB 0.933 32.745 31.823 -0.018 0.000 0.986 175 V HN 0.289 nan 8.190 nan 0.000 0.467 176 P HA 0.294 nan 4.420 nan 0.000 0.270 176 P C -0.813 176.472 177.300 -0.025 0.000 1.242 176 P CA 0.090 63.181 63.100 -0.016 0.000 0.768 176 P CB 0.285 31.981 31.700 -0.007 0.000 0.820 177 D N 2.306 122.690 120.400 -0.027 0.000 2.517 177 D HA 0.140 4.780 4.640 0.000 0.000 0.263 177 D C 0.973 177.264 176.300 -0.015 0.000 1.233 177 D CA -0.386 53.593 54.000 -0.034 0.000 0.849 177 D CB 0.356 41.123 40.800 -0.056 0.000 1.261 177 D HN 0.006 nan 8.370 nan 0.000 0.516 178 R N 0.382 120.880 120.500 -0.003 0.000 2.080 178 R HA -0.123 4.217 4.340 0.000 0.000 0.236 178 R C 1.104 177.419 176.300 0.024 0.000 1.137 178 R CA 2.055 58.160 56.100 0.008 0.000 0.943 178 R CB 0.046 30.354 30.300 0.013 0.000 0.846 178 R HN 0.365 nan 8.270 nan 0.000 0.431 179 D N -1.163 119.263 120.400 0.043 0.000 2.347 179 D HA -0.122 4.519 4.640 0.000 0.000 0.215 179 D C 0.359 176.743 176.300 0.141 0.000 0.976 179 D CA 0.243 54.298 54.000 0.092 0.000 0.884 179 D CB -0.192 40.676 40.800 0.113 0.000 0.915 179 D HN 0.077 nan 8.370 nan 0.000 0.526 180 N N 0.506 119.254 118.700 0.080 0.000 2.829 180 N HA -0.163 4.577 4.740 0.000 0.000 0.250 180 N C -0.428 175.171 175.510 0.147 0.000 1.090 180 N CA 1.069 54.163 53.050 0.074 0.000 0.781 180 N CB -1.277 37.245 38.487 0.058 0.000 1.124 180 N HN 0.554 nan 8.380 nan 0.000 0.559 181 D N -1.388 119.072 120.400 0.099 0.000 1.658 181 D HA 0.215 4.855 4.640 0.000 0.000 0.319 181 D C 1.734 177.906 176.300 -0.214 0.000 1.076 181 D CA 1.371 55.329 54.000 -0.069 0.000 0.860 181 D CB -0.836 39.812 40.800 -0.253 0.000 1.368 181 D HN 0.150 nan 8.370 nan 0.000 0.468 182 G N -1.349 107.232 108.800 -0.365 0.000 2.801 182 G HA2 0.270 4.230 3.960 0.000 0.000 0.213 182 G HA3 0.270 4.230 3.960 0.000 0.000 0.213 182 G C 0.515 175.155 174.900 -0.432 0.000 1.052 182 G CA -0.275 44.362 45.100 -0.772 0.000 0.868 182 G HN 0.316 nan 8.290 nan 0.000 0.589 183 I N 2.133 122.573 120.570 -0.217 0.000 2.396 183 I HA 0.311 4.481 4.170 0.000 0.000 0.292 183 I C -2.396 173.621 176.117 -0.166 0.000 0.999 183 I CA -2.288 58.896 61.300 -0.194 0.000 1.310 183 I CB 1.983 39.788 38.000 -0.325 0.000 1.404 183 I HN -0.157 nan 8.210 nan 0.000 0.496 184 P HA 0.092 nan 4.420 nan 0.000 0.271 184 P C -0.264 176.991 177.300 -0.074 0.000 1.218 184 P CA -0.150 62.900 63.100 -0.084 0.000 0.780 184 P CB 0.685 32.353 31.700 -0.054 0.000 0.901 185 D N 0.943 121.320 120.400 -0.039 0.000 2.137 185 D HA -0.201 4.439 4.640 0.000 0.000 0.189 185 D C 1.933 178.235 176.300 0.002 0.000 0.998 185 D CA 2.371 56.362 54.000 -0.015 0.000 0.839 185 D CB -1.066 39.734 40.800 -0.000 0.000 0.962 185 D HN 0.411 nan 8.370 nan 0.000 0.446 186 S N 0.729 116.436 115.700 0.012 0.000 2.372 186 S HA -0.203 4.267 4.470 0.000 0.000 0.227 186 S C 2.290 176.925 174.600 0.059 0.000 1.044 186 S CA 0.893 59.114 58.200 0.036 0.000 1.050 186 S CB -0.900 62.321 63.200 0.036 0.000 0.901 186 S HN 0.259 nan 8.310 nan 0.000 0.447 187 L N 1.512 122.754 121.223 0.031 0.000 1.990 187 L HA -0.199 4.142 4.340 0.000 0.000 0.213 187 L C 3.053 180.018 176.870 0.158 0.000 1.072 187 L CA 2.113 56.988 54.840 0.057 0.000 0.755 187 L CB -0.749 41.251 42.059 -0.099 0.000 0.889 187 L HN 0.466 nan 8.230 nan 0.000 0.432 188 E N -0.585 119.631 120.200 0.026 0.000 2.051 188 E HA -0.199 4.151 4.350 0.000 0.000 0.192 188 E C 2.187 178.920 176.600 0.221 0.000 0.991 188 E CA 1.448 57.963 56.400 0.192 0.000 0.799 188 E CB -0.124 29.612 29.700 0.059 0.000 0.748 188 E HN 0.316 nan 8.360 nan 0.000 0.449 189 V N 1.779 121.770 119.914 0.128 0.000 2.358 189 V HA -0.195 3.926 4.120 0.000 0.000 0.246 189 V C 2.150 178.308 176.094 0.107 0.000 1.047 189 V CA 1.607 63.968 62.300 0.101 0.000 1.035 189 V CB -0.376 31.488 31.823 0.068 0.000 0.658 189 V HN 0.186 nan 8.190 nan 0.000 0.452 190 E N 0.292 120.568 120.200 0.128 0.000 2.086 190 E HA 0.238 4.588 4.350 0.000 0.000 0.190 190 E C 1.197 177.878 176.600 0.134 0.000 0.975 190 E CA 1.106 57.579 56.400 0.122 0.000 0.813 190 E CB 0.135 29.913 29.700 0.130 0.000 0.768 190 E HN 0.613 nan 8.360 nan 0.000 0.457 191 G N 0.494 109.415 108.800 0.203 0.000 2.634 191 G HA2 0.164 4.124 3.960 0.000 0.000 0.568 191 G HA3 0.164 4.124 3.960 0.000 0.000 0.568 191 G C -1.107 173.989 174.900 0.328 0.000 1.495 191 G CA -0.433 44.757 45.100 0.151 0.000 0.903 191 G HN 0.161 nan 8.290 nan 0.000 0.646 192 Y N -1.676 118.715 120.300 0.151 0.000 2.900 192 Y HA 0.904 5.455 4.550 0.000 0.000 0.318 192 Y C -0.195 175.837 175.900 0.219 0.000 1.457 192 Y CA -0.720 57.500 58.100 0.199 0.000 1.082 192 Y CB 1.405 39.956 38.460 0.153 0.000 1.419 192 Y HN 1.321 nan 8.280 nan 0.000 0.459 193 T N 0.025 114.787 114.554 0.346 0.000 2.831 193 T HA 0.492 4.842 4.350 0.000 0.000 0.333 193 T C -2.376 172.475 174.700 0.253 0.000 1.684 193 T CA -0.615 61.626 62.100 0.236 0.000 1.049 193 T CB 1.214 70.125 68.868 0.072 0.000 1.518 193 T HN 0.794 nan 8.240 nan 0.000 0.491 194 V N 3.607 123.673 119.914 0.254 0.000 2.427 194 V HA 0.656 4.776 4.120 0.000 0.000 0.286 194 V C -0.487 175.671 176.094 0.107 0.000 1.034 194 V CA -0.386 62.008 62.300 0.157 0.000 0.893 194 V CB 1.577 33.451 31.823 0.085 0.000 0.982 194 V HN 0.874 nan 8.190 nan 0.000 0.452 195 D N 3.020 123.496 120.400 0.126 0.000 2.757 195 D HA 0.453 5.093 4.640 0.000 0.000 0.249 195 D C -0.680 175.730 176.300 0.182 0.000 1.168 195 D CA -0.291 53.798 54.000 0.149 0.000 0.870 195 D CB 2.273 43.188 40.800 0.190 0.000 1.411 195 D HN 0.484 nan 8.370 nan 0.000 0.525 196 V N 1.793 121.780 119.914 0.121 0.000 2.465 196 V HA 0.593 4.714 4.120 0.000 0.000 0.279 196 V C 0.459 176.658 176.094 0.175 0.000 1.045 196 V CA -0.106 62.252 62.300 0.096 0.000 0.938 196 V CB 1.474 33.310 31.823 0.022 0.000 0.986 196 V HN 0.495 nan 8.190 nan 0.000 0.467 197 K N 3.195 123.758 120.400 0.272 0.000 4.259 197 K HA 0.299 4.620 4.320 0.000 0.000 0.182 197 K C 0.293 176.994 176.600 0.169 0.000 1.151 197 K CA -0.233 56.212 56.287 0.264 0.000 1.809 197 K CB -0.043 32.703 32.500 0.411 0.000 2.506 197 K HN 0.639 nan 8.250 nan 0.000 0.516 198 N N 2.035 120.854 118.700 0.198 0.000 2.819 198 N HA 0.003 4.743 4.740 0.000 0.000 0.284 198 N C -0.951 174.598 175.510 0.065 0.000 1.196 198 N CA 0.458 53.575 53.050 0.111 0.000 1.114 198 N CB -0.169 38.383 38.487 0.109 0.000 1.437 198 N HN 0.246 nan 8.380 nan 0.000 0.518 199 K N 0.007 120.429 120.400 0.036 0.000 3.048 199 K HA -0.253 4.068 4.320 0.000 0.000 0.274 199 K C -0.839 175.732 176.600 -0.049 0.000 1.098 199 K CA 0.831 57.117 56.287 -0.002 0.000 0.807 199 K CB -1.113 31.387 32.500 0.000 0.000 1.217 199 K HN 0.626 nan 8.250 nan 0.000 0.477 200 R N -0.414 120.032 120.500 -0.091 0.000 2.628 200 R HA 0.375 4.715 4.340 0.000 0.000 0.288 200 R C -0.356 175.652 176.300 -0.486 0.000 0.980 200 R CA -0.316 55.615 56.100 -0.282 0.000 0.891 200 R CB 1.732 31.825 30.300 -0.344 0.000 1.188 200 R HN 0.210 nan 8.270 nan 0.000 0.450 201 T N -0.462 113.821 114.554 -0.452 0.000 2.897 201 T HA 0.520 4.870 4.350 0.000 0.000 0.294 201 T C -0.411 173.959 174.700 -0.550 0.000 1.004 201 T CA -0.211 61.683 62.100 -0.344 0.000 1.106 201 T CB 0.418 69.181 68.868 -0.174 0.000 0.949 201 T HN 0.255 nan 8.240 nan 0.000 0.520 202 F N 2.469 122.454 119.950 0.058 0.000 2.539 202 F HA 0.413 4.940 4.527 0.000 0.000 0.328 202 F C -0.267 175.587 175.800 0.090 0.000 1.148 202 F CA -1.527 56.519 58.000 0.076 0.000 0.940 202 F CB 1.865 40.910 39.000 0.075 0.000 1.194 202 F HN 0.477 nan 8.300 nan 0.000 0.438 203 L N 3.794 125.182 121.223 0.275 0.000 2.395 203 L HA 0.351 4.691 4.340 0.000 0.000 0.268 203 L C 0.261 177.263 176.870 0.220 0.000 1.223 203 L CA 0.325 55.304 54.840 0.231 0.000 1.093 203 L CB -0.655 41.539 42.059 0.225 0.000 1.349 203 L HN 0.508 nan 8.230 nan 0.000 0.427 204 S N 4.949 120.775 115.700 0.210 0.000 2.616 204 S HA 0.667 5.137 4.470 0.000 0.000 0.277 204 S C -2.422 172.305 174.600 0.211 0.000 1.234 204 S CA -1.266 57.048 58.200 0.189 0.000 1.028 204 S CB 0.866 64.195 63.200 0.214 0.000 0.988 204 S HN 0.431 nan 8.310 nan 0.000 0.522 205 P HA 0.087 nan 4.420 nan 0.000 0.274 205 P C -0.730 176.769 177.300 0.330 0.000 1.237 205 P CA -0.516 62.749 63.100 0.274 0.000 0.793 205 P CB 0.304 32.125 31.700 0.201 0.000 0.977 206 W N 4.004 125.400 121.300 0.160 0.000 2.308 206 W HA 0.245 4.906 4.660 0.000 0.000 0.324 206 W C -1.104 175.558 176.519 0.238 0.000 1.387 206 W CA 0.268 57.728 57.345 0.191 0.000 1.250 206 W CB 0.156 29.667 29.460 0.086 0.000 1.257 206 W HN 0.246 nan 8.180 nan 0.000 0.554 207 I N 6.231 126.590 120.570 -0.352 0.000 2.521 207 I HA -0.040 4.130 4.170 0.000 0.000 0.277 207 I C 1.206 176.908 176.117 -0.693 0.000 1.054 207 I CA -0.319 60.722 61.300 -0.431 0.000 1.117 207 I CB 1.533 39.276 38.000 -0.427 0.000 1.217 207 I HN 0.361 nan 8.210 nan 0.000 0.469 208 S N 3.562 118.996 115.700 -0.444 0.000 2.389 208 S HA -0.239 4.231 4.470 0.000 0.000 0.231 208 S C 1.796 176.258 174.600 -0.231 0.000 1.052 208 S CA 1.974 60.041 58.200 -0.222 0.000 1.053 208 S CB -0.269 62.959 63.200 0.046 0.000 0.886 208 S HN 0.689 nan 8.310 nan 0.000 0.456 209 N N 1.717 120.284 118.700 -0.221 0.000 2.007 209 N HA -0.100 4.641 4.740 0.000 0.000 0.197 209 N C 1.812 177.176 175.510 -0.243 0.000 1.050 209 N CA 1.719 54.658 53.050 -0.185 0.000 0.856 209 N CB -0.737 37.651 38.487 -0.167 0.000 1.050 209 N HN 0.461 nan 8.380 nan 0.000 0.423 210 I N 0.330 120.668 120.570 -0.388 0.000 2.185 210 I HA -0.160 4.010 4.170 0.000 0.000 0.235 210 I C 1.993 177.872 176.117 -0.396 0.000 1.069 210 I CA 1.146 62.195 61.300 -0.418 0.000 1.354 210 I CB -0.826 36.813 38.000 -0.602 0.000 1.093 210 I HN 0.126 nan 8.210 nan 0.000 0.411 211 H N 0.264 119.056 119.070 -0.463 0.000 2.456 211 H HA -0.137 4.420 4.556 0.000 0.000 0.296 211 H C 2.107 177.221 175.328 -0.356 0.000 1.079 211 H CA 1.112 56.834 56.048 -0.543 0.000 1.322 211 H CB 0.025 29.134 29.762 -1.090 0.000 1.388 211 H HN 0.403 nan 8.280 nan 0.000 0.538 212 E N 1.148 121.222 120.200 -0.211 0.000 2.072 212 E HA -0.137 4.213 4.350 0.000 0.000 0.191 212 E C 1.709 178.349 176.600 0.067 0.000 0.985 212 E CA 0.841 57.303 56.400 0.103 0.000 0.801 212 E CB 0.225 29.999 29.700 0.124 0.000 0.750 212 E HN 0.437 nan 8.360 nan 0.000 0.452 213 K N 0.388 120.783 120.400 -0.009 0.000 2.097 213 K HA -0.113 4.208 4.320 0.000 0.000 0.205 213 K C 1.955 178.565 176.600 0.016 0.000 1.050 213 K CA 1.199 57.485 56.287 -0.001 0.000 0.938 213 K CB -0.000 32.481 32.500 -0.032 0.000 0.718 213 K HN 0.004 nan 8.250 nan 0.000 0.442 214 K N -0.165 120.245 120.400 0.017 0.000 2.439 214 K HA -0.007 4.313 4.320 0.000 0.000 0.197 214 K C 0.954 177.590 176.600 0.060 0.000 1.041 214 K CA 0.691 57.001 56.287 0.037 0.000 0.970 214 K CB 0.099 32.629 32.500 0.050 0.000 0.773 214 K HN 0.360 nan 8.250 nan 0.000 0.479 215 G N 1.901 110.753 108.800 0.087 0.000 2.176 215 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 215 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 215 G C 0.107 175.070 174.900 0.104 0.000 1.024 215 G CA -0.065 45.093 45.100 0.097 0.000 0.755 215 G HN 0.128 nan 8.290 nan 0.000 0.507 216 L N -0.306 121.009 121.223 0.155 0.000 2.475 216 L HA 0.472 4.812 4.340 0.000 0.000 0.250 216 L C 1.056 177.980 176.870 0.090 0.000 1.224 216 L CA -0.144 54.771 54.840 0.125 0.000 0.821 216 L CB 0.136 42.287 42.059 0.154 0.000 1.141 216 L HN 0.141 nan 8.230 nan 0.000 0.494 217 T N 0.127 114.583 114.554 -0.163 0.000 2.837 217 T HA 0.186 4.536 4.350 0.000 0.000 0.285 217 T C -0.033 174.210 174.700 -0.762 0.000 0.984 217 T CA -0.600 61.222 62.100 -0.463 0.000 1.049 217 T CB 1.284 69.785 68.868 -0.611 0.000 0.947 217 T HN 0.386 nan 8.240 nan 0.000 0.472 218 K N 3.348 123.202 120.400 -0.910 0.000 2.219 218 K HA 0.226 4.546 4.320 0.000 0.000 0.280 218 K C -0.900 175.247 176.600 -0.756 0.000 1.104 218 K CA -0.353 55.292 56.287 -1.069 0.000 0.925 218 K CB -0.049 31.547 32.500 -1.507 0.000 1.261 218 K HN 0.448 nan 8.250 nan 0.000 0.445 219 Y N 2.619 122.540 120.300 -0.631 0.000 2.295 219 Y HA 0.333 4.883 4.550 0.000 0.000 0.331 219 Y C 0.216 175.683 175.900 -0.721 0.000 1.311 219 Y CA -0.324 57.284 58.100 -0.819 0.000 1.430 219 Y CB 0.875 38.623 38.460 -1.187 0.000 1.339 219 Y HN 0.421 nan 8.280 nan 0.000 0.552 220 K N 0.533 120.775 120.400 -0.263 0.000 2.578 220 K HA 0.416 4.737 4.320 0.000 0.000 0.263 220 K C -1.599 175.067 176.600 0.111 0.000 0.973 220 K CA -0.251 56.043 56.287 0.010 0.000 0.909 220 K CB 0.884 33.383 32.500 -0.003 0.000 1.326 220 K HN 0.823 nan 8.250 nan 0.000 0.440 221 S N 0.632 116.463 115.700 0.218 0.000 2.851 221 S HA 0.485 4.956 4.470 0.000 0.000 0.313 221 S C -0.809 173.861 174.600 0.117 0.000 1.163 221 S CA -0.882 57.408 58.200 0.151 0.000 0.850 221 S CB 1.500 64.790 63.200 0.151 0.000 1.245 221 S HN 0.385 nan 8.310 nan 0.000 0.558 222 S N 2.336 118.088 115.700 0.086 0.000 2.430 222 S HA 0.410 4.880 4.470 0.000 0.000 0.289 222 S C -1.834 172.799 174.600 0.056 0.000 1.143 222 S CA -1.915 56.326 58.200 0.068 0.000 1.067 222 S CB 0.615 63.854 63.200 0.064 0.000 0.964 222 S HN 0.530 nan 8.310 nan 0.000 0.485 223 P HA 0.029 nan 4.420 nan 0.000 0.239 223 P C 0.057 177.377 177.300 0.034 0.000 1.184 223 P CA 0.701 63.818 63.100 0.028 0.000 0.760 223 P CB 0.061 31.777 31.700 0.025 0.000 0.884 224 E N -0.581 119.647 120.200 0.047 0.000 2.714 224 E HA 0.174 4.524 4.350 0.000 0.000 0.219 224 E C -0.012 176.632 176.600 0.073 0.000 0.979 224 E CA -0.111 56.320 56.400 0.051 0.000 1.092 224 E CB 0.593 30.317 29.700 0.041 0.000 1.049 224 E HN 0.245 nan 8.360 nan 0.000 0.487 225 K N 0.371 120.824 120.400 0.087 0.000 2.579 225 K HA 0.112 4.432 4.320 0.000 0.000 0.250 225 K C -0.559 176.138 176.600 0.162 0.000 0.952 225 K CA -0.555 55.806 56.287 0.123 0.000 0.857 225 K CB 1.396 33.956 32.500 0.100 0.000 1.123 225 K HN 0.027 nan 8.250 nan 0.000 0.433 226 W N 3.006 124.316 121.300 0.017 0.000 2.325 226 W HA -0.167 4.494 4.660 0.000 0.000 0.299 226 W C 0.617 177.166 176.519 0.049 0.000 1.215 226 W CA 1.471 58.829 57.345 0.022 0.000 1.244 226 W CB 0.418 29.882 29.460 0.006 0.000 1.140 226 W HN 0.382 nan 8.180 nan 0.000 0.523 227 S N -0.670 115.168 115.700 0.230 0.000 2.745 227 S HA 0.243 4.714 4.470 0.000 0.000 0.283 227 S C 0.682 175.348 174.600 0.110 0.000 1.170 227 S CA -0.126 58.132 58.200 0.095 0.000 1.119 227 S CB 0.926 64.238 63.200 0.188 0.000 1.035 227 S HN 0.048 nan 8.310 nan 0.000 0.483 228 T N 3.707 118.304 114.554 0.073 0.000 2.721 228 T HA -0.148 4.202 4.350 0.000 0.000 0.268 228 T C 1.798 176.552 174.700 0.089 0.000 1.038 228 T CA 1.877 64.025 62.100 0.081 0.000 1.145 228 T CB -0.227 68.688 68.868 0.077 0.000 0.858 228 T HN 0.771 nan 8.240 nan 0.000 0.459 229 A N 0.164 123.045 122.820 0.101 0.000 2.251 229 A HA 0.430 4.751 4.320 0.000 0.000 0.209 229 A C 1.444 179.092 177.584 0.107 0.000 1.187 229 A CA 0.689 52.790 52.037 0.107 0.000 0.823 229 A CB -0.192 18.889 19.000 0.135 0.000 0.846 229 A HN 0.291 nan 8.150 nan 0.000 0.486 230 S N -0.087 115.683 115.700 0.117 0.000 3.490 230 S HA -0.160 4.310 4.470 0.000 0.000 0.301 230 S C -0.119 174.558 174.600 0.129 0.000 1.233 230 S CA 1.038 59.306 58.200 0.113 0.000 0.914 230 S CB -1.829 61.416 63.200 0.076 0.000 1.047 230 S HN 1.026 nan 8.310 nan 0.000 0.602 231 D N 0.226 120.723 120.400 0.162 0.000 2.487 231 D HA 0.562 5.203 4.640 0.000 0.000 0.262 231 D C -1.852 174.491 176.300 0.072 0.000 1.130 231 D CA -1.965 52.132 54.000 0.162 0.000 1.038 231 D CB 0.256 41.231 40.800 0.292 0.000 1.142 231 D HN 0.082 nan 8.370 nan 0.000 0.575 232 P HA 0.042 nan 4.420 nan 0.000 0.256 232 P C -0.937 176.169 177.300 -0.324 0.000 1.335 232 P CA 0.196 63.090 63.100 -0.344 0.000 0.808 232 P CB -0.436 30.785 31.700 -0.799 0.000 1.305 233 Y N 0.061 120.475 120.300 0.190 0.000 2.338 233 Y HA 0.263 4.813 4.550 0.000 0.000 0.333 233 Y C 1.139 176.852 175.900 -0.312 0.000 0.968 233 Y CA -1.208 56.900 58.100 0.014 0.000 1.123 233 Y CB 1.432 39.899 38.460 0.012 0.000 1.165 233 Y HN -0.151 nan 8.280 nan 0.000 0.452 234 S N 0.770 116.020 115.700 -0.749 0.000 2.568 234 S HA -0.008 4.462 4.470 0.000 0.000 0.282 234 S C 0.654 174.994 174.600 -0.433 0.000 1.338 234 S CA -0.568 56.924 58.200 -1.179 0.000 1.045 234 S CB 0.782 62.986 63.200 -1.659 0.000 0.873 234 S HN 0.694 nan 8.310 nan 0.000 0.516 235 D N 0.835 121.038 120.400 -0.327 0.000 2.271 235 D HA -0.101 4.540 4.640 0.000 0.000 0.207 235 D C 1.069 177.302 176.300 -0.112 0.000 0.983 235 D CA 1.070 54.980 54.000 -0.151 0.000 0.878 235 D CB -0.277 40.482 40.800 -0.069 0.000 0.920 235 D HN 0.667 nan 8.370 nan 0.000 0.479 236 F N 1.504 121.298 119.950 -0.259 0.000 2.123 236 F HA -0.002 4.525 4.527 0.000 0.000 0.289 236 F C 2.205 177.923 175.800 -0.137 0.000 1.099 236 F CA 0.951 58.851 58.000 -0.166 0.000 1.234 236 F CB -0.108 38.822 39.000 -0.117 0.000 1.034 236 F HN -0.208 nan 8.300 nan 0.000 0.479 237 E N 0.626 120.771 120.200 -0.092 0.000 2.065 237 E HA -0.285 4.065 4.350 0.000 0.000 0.201 237 E C 2.116 178.516 176.600 -0.333 0.000 1.016 237 E CA 1.929 58.208 56.400 -0.202 0.000 0.818 237 E CB -0.193 29.508 29.700 0.001 0.000 0.749 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 K N 0.204 120.447 120.400 -0.262 0.000 1.969 238 K HA -0.205 4.115 4.320 0.000 0.000 0.223 238 K C 2.393 178.779 176.600 -0.356 0.000 1.048 238 K CA 2.032 58.150 56.287 -0.281 0.000 0.983 238 K CB -0.780 31.589 32.500 -0.219 0.000 0.738 238 K HN 0.165 nan 8.250 nan 0.000 0.446 239 V N -1.043 118.607 119.914 -0.439 0.000 2.453 239 V HA -0.236 3.884 4.120 0.000 0.000 0.252 239 V C 2.129 177.999 176.094 -0.374 0.000 1.068 239 V CA 2.493 64.473 62.300 -0.533 0.000 1.070 239 V CB -1.008 30.400 31.823 -0.692 0.000 0.664 239 V HN 0.406 nan 8.190 nan 0.000 0.461 240 T N -0.748 113.512 114.554 -0.490 0.000 3.043 240 T HA 0.318 4.668 4.350 0.000 0.000 0.263 240 T C 1.524 175.976 174.700 -0.413 0.000 1.094 240 T CA 1.655 63.439 62.100 -0.525 0.000 1.127 240 T CB -0.380 67.884 68.868 -1.006 0.000 0.905 240 T HN 1.409 nan 8.240 nan 0.000 0.490 241 G N 1.405 109.959 108.800 -0.410 0.000 2.175 241 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 241 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 241 G C 0.399 174.998 174.900 -0.502 0.000 0.982 241 G CA -0.030 44.852 45.100 -0.362 0.000 0.641 241 G HN 0.523 nan 8.290 nan 0.000 0.527 242 R N 0.369 120.466 120.500 -0.672 0.000 4.154 242 R HA 0.621 4.962 4.340 0.000 0.000 0.186 242 R C 0.176 175.784 176.300 -1.155 0.000 1.750 242 R CA 0.405 55.788 56.100 -1.194 0.000 1.431 242 R CB -0.196 29.453 30.300 -1.086 0.000 1.383 242 R HN 0.535 nan 8.270 nan 0.000 0.788 243 I N -0.796 119.290 120.570 -0.807 0.000 3.066 243 I HA 0.102 4.272 4.170 0.000 0.000 0.307 243 I C -1.267 174.727 176.117 -0.205 0.000 1.366 243 I CA -1.044 60.034 61.300 -0.370 0.000 0.972 243 I CB 2.441 40.230 38.000 -0.352 0.000 1.307 243 I HN 0.141 nan 8.210 nan 0.000 0.470 244 D N 4.270 124.629 120.400 -0.068 0.000 2.451 244 D HA 0.005 4.645 4.640 0.000 0.000 0.254 244 D C 0.690 176.948 176.300 -0.070 0.000 1.204 244 D CA 0.312 54.318 54.000 0.010 0.000 0.896 244 D CB 0.991 41.866 40.800 0.126 0.000 1.136 244 D HN 0.275 nan 8.370 nan 0.000 0.499 245 K N 3.214 123.593 120.400 -0.036 0.000 2.442 245 K HA -0.068 4.253 4.320 0.000 0.000 0.198 245 K C 0.925 177.494 176.600 -0.052 0.000 1.044 245 K CA 0.377 56.627 56.287 -0.061 0.000 0.948 245 K CB 0.006 32.485 32.500 -0.035 0.000 0.762 245 K HN 0.497 nan 8.250 nan 0.000 0.472 246 N N 0.514 119.201 118.700 -0.021 0.000 2.424 246 N HA -0.041 4.699 4.740 0.000 0.000 0.178 246 N C 0.105 175.585 175.510 -0.050 0.000 1.060 246 N CA 0.107 53.143 53.050 -0.023 0.000 0.901 246 N CB 0.339 38.831 38.487 0.008 0.000 0.979 246 N HN -0.109 nan 8.380 nan 0.000 0.451 247 V N 2.341 122.200 119.914 -0.091 0.000 2.557 247 V HA -0.065 4.055 4.120 0.000 0.000 0.301 247 V C 0.816 176.840 176.094 -0.116 0.000 1.026 247 V CA 0.112 62.328 62.300 -0.139 0.000 1.137 247 V CB 0.470 32.085 31.823 -0.347 0.000 0.917 247 V HN 0.119 nan 8.190 nan 0.000 0.484 248 S N 7.479 123.125 115.700 -0.090 0.000 2.560 248 S HA 0.081 4.552 4.470 0.000 0.000 0.284 248 S C -1.147 173.410 174.600 -0.072 0.000 1.327 248 S CA -0.638 57.515 58.200 -0.079 0.000 1.055 248 S CB 0.909 64.060 63.200 -0.082 0.000 0.868 248 S HN 0.669 nan 8.310 nan 0.000 0.506 249 P HA -0.243 nan 4.420 nan 0.000 0.216 249 P C 1.672 178.958 177.300 -0.022 0.000 1.167 249 P CA 1.323 64.398 63.100 -0.040 0.000 0.914 249 P CB -0.050 31.633 31.700 -0.029 0.000 0.793 250 E N -0.104 120.079 120.200 -0.028 0.000 2.331 250 E HA -0.159 4.191 4.350 0.000 0.000 0.199 250 E C 1.405 178.001 176.600 -0.006 0.000 1.008 250 E CA 1.701 58.086 56.400 -0.025 0.000 0.843 250 E CB -0.974 28.681 29.700 -0.076 0.000 0.761 250 E HN 0.213 nan 8.360 nan 0.000 0.507 251 A N 1.065 123.873 122.820 -0.019 0.000 2.345 251 A HA 0.145 4.465 4.320 0.000 0.000 0.225 251 A C 1.633 179.208 177.584 -0.014 0.000 1.243 251 A CA -0.336 51.703 52.037 0.003 0.000 0.875 251 A CB 0.006 19.006 19.000 -0.001 0.000 0.929 251 A HN -0.049 nan 8.150 nan 0.000 0.502 252 R N 0.017 120.500 120.500 -0.028 0.000 2.275 252 R HA 0.017 4.357 4.340 0.000 0.000 0.199 252 R C 0.228 176.470 176.300 -0.097 0.000 0.989 252 R CA 0.239 56.285 56.100 -0.090 0.000 1.016 252 R CB -0.595 29.650 30.300 -0.091 0.000 0.918 252 R HN 0.639 nan 8.270 nan 0.000 0.473 253 H N 2.312 121.344 119.070 -0.063 0.000 2.690 253 H HA 0.123 4.679 4.556 0.000 0.000 0.314 253 H C -1.783 173.512 175.328 -0.056 0.000 1.069 253 H CA -2.117 53.917 56.048 -0.023 0.000 1.436 253 H CB 1.834 31.654 29.762 0.097 0.000 1.462 253 H HN -0.207 nan 8.280 nan 0.000 0.511 254 P HA -0.050 nan 4.420 nan 0.000 0.228 254 P C 1.189 178.585 177.300 0.160 0.000 1.151 254 P CA 0.832 63.933 63.100 0.002 0.000 0.770 254 P CB 0.257 31.907 31.700 -0.082 0.000 0.786 255 L N -2.386 119.076 121.223 0.398 0.000 2.554 255 L HA 0.105 4.446 4.340 0.000 0.000 0.225 255 L C 0.475 177.420 176.870 0.124 0.000 1.104 255 L CA 0.044 55.030 54.840 0.244 0.000 0.866 255 L CB 0.170 42.379 42.059 0.249 0.000 1.047 255 L HN -0.254 nan 8.230 nan 0.000 0.468 256 V N 1.135 121.129 119.914 0.133 0.000 2.383 256 V HA 0.438 4.558 4.120 0.000 0.000 0.275 256 V C 0.596 176.759 176.094 0.114 0.000 1.036 256 V CA -0.769 61.563 62.300 0.052 0.000 0.889 256 V CB 1.249 33.068 31.823 -0.006 0.000 0.985 256 V HN 0.189 nan 8.190 nan 0.000 0.459 257 A N 4.366 127.276 122.820 0.150 0.000 2.440 257 A HA 0.694 5.014 4.320 0.000 0.000 0.251 257 A C 0.520 178.304 177.584 0.334 0.000 1.089 257 A CA 0.099 52.291 52.037 0.259 0.000 0.779 257 A CB 0.458 19.621 19.000 0.272 0.000 1.022 257 A HN 1.328 nan 8.150 nan 0.000 0.492 258 A N 2.816 125.880 122.820 0.406 0.000 2.412 258 A HA 0.649 4.969 4.320 0.000 0.000 0.334 258 A C -0.522 177.431 177.584 0.615 0.000 1.419 258 A CA -0.466 51.821 52.037 0.416 0.000 0.930 258 A CB -0.447 18.820 19.000 0.445 0.000 1.149 258 A HN 1.443 nan 8.150 nan 0.000 0.515 259 Y N 0.350 120.739 120.300 0.148 0.000 2.597 259 Y HA 0.842 5.393 4.550 0.000 0.000 0.340 259 Y C -3.397 172.301 175.900 -0.336 0.000 1.097 259 Y CA -3.068 54.951 58.100 -0.134 0.000 1.037 259 Y CB 1.265 39.715 38.460 -0.016 0.000 1.305 259 Y HN 0.288 nan 8.280 nan 0.000 0.463 260 P HA 0.459 nan 4.420 nan 0.000 0.284 260 P C -0.891 176.096 177.300 -0.522 0.000 1.258 260 P CA -0.288 62.364 63.100 -0.748 0.000 0.824 260 P CB 1.538 32.528 31.700 -1.182 0.000 1.038 261 I N 1.777 122.106 120.570 -0.402 0.000 2.563 261 I HA 0.215 4.386 4.170 0.000 0.000 0.276 261 I C -0.830 175.255 176.117 -0.054 0.000 1.074 261 I CA -0.718 60.503 61.300 -0.132 0.000 1.124 261 I CB 1.417 39.352 38.000 -0.107 0.000 1.225 261 I HN -0.080 nan 8.210 nan 0.000 0.482 262 V N 5.647 125.575 119.914 0.023 0.000 2.370 262 V HA 0.382 4.502 4.120 0.000 0.000 0.279 262 V C -0.303 175.924 176.094 0.221 0.000 1.029 262 V CA -0.394 61.944 62.300 0.063 0.000 0.870 262 V CB 1.236 33.098 31.823 0.065 0.000 0.984 262 V HN 0.766 nan 8.190 nan 0.000 0.451 263 H N 2.377 121.512 119.070 0.108 0.000 2.894 263 H HA 0.838 5.394 4.556 0.000 0.000 0.368 263 H C -1.189 174.205 175.328 0.110 0.000 1.181 263 H CA -1.204 54.913 56.048 0.114 0.000 1.146 263 H CB 1.716 31.517 29.762 0.066 0.000 1.839 263 H HN 0.273 nan 8.280 nan 0.000 0.557 264 V N 1.357 121.336 119.914 0.107 0.000 2.439 264 V HA 0.170 4.291 4.120 0.000 0.000 0.282 264 V C -0.392 175.710 176.094 0.014 0.000 1.039 264 V CA -0.384 61.879 62.300 -0.061 0.000 0.913 264 V CB 1.137 32.896 31.823 -0.107 0.000 0.983 264 V HN 0.904 nan 8.190 nan 0.000 0.460 265 D N 4.604 124.972 120.400 -0.054 0.000 2.349 265 D HA 0.381 5.021 4.640 0.000 0.000 0.232 265 D C -0.376 175.915 176.300 -0.014 0.000 1.071 265 D CA -0.365 53.662 54.000 0.045 0.000 0.832 265 D CB 1.289 42.173 40.800 0.139 0.000 1.086 265 D HN 0.503 nan 8.370 nan 0.000 0.504 266 M N 3.848 123.448 119.600 -0.000 0.000 2.157 266 M HA 0.267 4.748 4.480 0.000 0.000 0.354 266 M C 0.246 176.537 176.300 -0.014 0.000 1.170 266 M CA -0.161 55.124 55.300 -0.024 0.000 1.060 266 M CB 1.157 33.747 32.600 -0.017 0.000 1.615 266 M HN 0.444 nan 8.290 nan 0.000 0.460 267 E N 2.474 122.653 120.200 -0.034 0.000 2.140 267 E HA 0.008 4.358 4.350 0.000 0.000 0.191 267 E C -0.667 175.917 176.600 -0.027 0.000 0.973 267 E CA 0.584 56.963 56.400 -0.035 0.000 0.829 267 E CB 0.408 30.073 29.700 -0.059 0.000 0.781 267 E HN 0.809 nan 8.360 nan 0.000 0.466 268 N N -0.390 118.291 118.700 -0.032 0.000 2.859 268 N HA 0.304 5.045 4.740 0.000 0.000 0.250 268 N C -1.437 174.049 175.510 -0.041 0.000 1.341 268 N CA -0.571 52.459 53.050 -0.033 0.000 0.881 268 N CB 0.805 39.270 38.487 -0.037 0.000 1.516 268 N HN -0.146 nan 8.380 nan 0.000 0.503 269 I N 0.048 120.587 120.570 -0.052 0.000 2.646 269 I HA 0.534 4.704 4.170 0.000 0.000 0.299 269 I C -0.502 175.562 176.117 -0.089 0.000 1.036 269 I CA -1.039 60.222 61.300 -0.065 0.000 1.074 269 I CB 1.998 39.956 38.000 -0.070 0.000 1.258 269 I HN 0.409 nan 8.210 nan 0.000 0.430 270 I N 5.712 126.238 120.570 -0.074 0.000 2.411 270 I HA 0.390 4.561 4.170 0.000 0.000 0.284 270 I C -0.701 175.379 176.117 -0.061 0.000 1.012 270 I CA -0.350 60.905 61.300 -0.075 0.000 1.119 270 I CB 1.610 39.580 38.000 -0.049 0.000 1.261 270 I HN 0.305 nan 8.210 nan 0.000 0.448 271 L N 6.068 127.240 121.223 -0.085 0.000 2.331 271 L HA 0.697 5.037 4.340 0.000 0.000 0.275 271 L C -0.181 176.691 176.870 0.004 0.000 1.022 271 L CA -0.233 54.594 54.840 -0.022 0.000 0.812 271 L CB 2.000 44.045 42.059 -0.024 0.000 1.257 271 L HN 0.700 nan 8.230 nan 0.000 0.435 272 S N 0.216 115.944 115.700 0.045 0.000 2.595 272 S HA 0.378 4.849 4.470 0.000 0.000 0.270 272 S C -1.395 173.221 174.600 0.026 0.000 1.145 272 S CA -1.287 56.927 58.200 0.023 0.000 0.825 272 S CB 1.522 64.726 63.200 0.006 0.000 1.107 272 S HN 0.587 nan 8.310 nan 0.000 0.461 273 K N 0.818 121.217 120.400 -0.002 0.000 2.118 273 K HA 0.557 4.877 4.320 0.000 0.000 0.267 273 K C -0.476 176.122 176.600 -0.004 0.000 0.991 273 K CA -0.725 55.553 56.287 -0.015 0.000 0.916 273 K CB 0.293 32.765 32.500 -0.047 0.000 1.041 273 K HN 0.451 nan 8.250 nan 0.000 0.455 288 T N -2.309 112.239 114.554 -0.011 0.000 2.916 288 T HA 0.758 5.108 4.350 0.000 0.000 0.292 288 T C -0.067 174.606 174.700 -0.045 0.000 1.064 288 T CA -0.658 61.428 62.100 -0.023 0.000 1.011 288 T CB 2.471 71.325 68.868 -0.024 0.000 1.152 288 T HN 0.066 nan 8.240 nan 0.000 0.510 289 I N 0.573 121.092 120.570 -0.085 0.000 2.846 289 I HA 0.738 4.908 4.170 0.000 0.000 0.307 289 I C -1.024 174.988 176.117 -0.174 0.000 1.053 289 I CA -0.695 60.512 61.300 -0.155 0.000 1.050 289 I CB 2.168 39.989 38.000 -0.298 0.000 1.239 289 I HN 0.873 nan 8.210 nan 0.000 0.439 290 S N 5.593 121.189 115.700 -0.174 0.000 2.592 290 S HA 0.545 5.016 4.470 0.000 0.000 0.275 290 S C -1.546 172.981 174.600 -0.121 0.000 1.169 290 S CA -0.744 57.371 58.200 -0.141 0.000 0.958 290 S CB 1.016 64.165 63.200 -0.084 0.000 1.095 290 S HN 0.537 nan 8.310 nan 0.000 0.471 291 K N 2.479 122.809 120.400 -0.118 0.000 2.443 291 K HA 0.512 4.832 4.320 0.000 0.000 0.251 291 K C -0.890 175.694 176.600 -0.028 0.000 0.972 291 K CA -0.986 55.269 56.287 -0.054 0.000 0.833 291 K CB 1.160 33.645 32.500 -0.025 0.000 1.317 291 K HN 0.621 nan 8.250 nan 0.000 0.441 292 N N 1.006 119.705 118.700 -0.001 0.000 2.503 292 N HA 0.270 5.011 4.740 0.000 0.000 0.267 292 N C -0.590 174.935 175.510 0.024 0.000 1.214 292 N CA 0.147 53.199 53.050 0.004 0.000 0.959 292 N CB 0.888 39.379 38.487 0.006 0.000 1.142 292 N HN 0.550 nan 8.380 nan 0.000 0.455 293 T N -2.794 111.771 114.554 0.018 0.000 2.921 293 T HA 0.507 4.857 4.350 0.000 0.000 0.297 293 T C -0.426 174.292 174.700 0.031 0.000 1.013 293 T CA -1.039 61.081 62.100 0.033 0.000 0.990 293 T CB 0.780 69.663 68.868 0.025 0.000 1.023 293 T HN 0.315 nan 8.240 nan 0.000 0.447 294 S N 2.381 118.106 115.700 0.043 0.000 2.429 294 S HA 0.581 5.052 4.470 0.000 0.000 0.302 294 S C -0.119 174.510 174.600 0.047 0.000 1.115 294 S CA -0.577 57.648 58.200 0.042 0.000 1.095 294 S CB 0.563 63.789 63.200 0.043 0.000 0.987 294 S HN 0.790 nan 8.310 nan 0.000 0.474 295 T N 3.402 117.991 114.554 0.058 0.000 2.867 295 T HA 0.693 5.043 4.350 0.000 0.000 0.282 295 T C -0.100 174.644 174.700 0.073 0.000 1.000 295 T CA -0.673 61.469 62.100 0.069 0.000 1.042 295 T CB 1.319 70.245 68.868 0.097 0.000 0.973 295 T HN 0.919 nan 8.240 nan 0.000 0.465 296 S N 2.312 118.033 115.700 0.035 0.000 2.549 296 S HA 0.626 5.096 4.470 0.000 0.000 0.280 296 S C -0.677 173.869 174.600 -0.091 0.000 1.109 296 S CA -1.180 57.014 58.200 -0.009 0.000 0.905 296 S CB 1.767 64.961 63.200 -0.010 0.000 1.081 296 S HN 0.661 nan 8.310 nan 0.000 0.477 297 R N 1.045 121.410 120.500 -0.225 0.000 2.490 297 R HA 0.482 4.822 4.340 0.000 0.000 0.280 297 R C 0.224 176.441 176.300 -0.137 0.000 1.077 297 R CA 0.227 56.125 56.100 -0.336 0.000 1.065 297 R CB 0.521 30.474 30.300 -0.578 0.000 1.003 297 R HN 0.938 nan 8.270 nan 0.000 0.470 298 T N 0.083 114.592 114.554 -0.075 0.000 2.927 298 T HA 0.415 4.765 4.350 0.000 0.000 0.286 298 T C -1.008 173.742 174.700 0.083 0.000 1.040 298 T CA -0.775 61.325 62.100 0.001 0.000 1.010 298 T CB 1.686 70.554 68.868 0.001 0.000 1.177 298 T HN 0.795 nan 8.240 nan 0.000 0.546 299 H N -0.287 118.762 119.070 -0.035 0.000 3.155 299 H HA 0.499 5.056 4.556 0.000 0.000 0.328 299 H C -0.971 174.346 175.328 -0.018 0.000 1.059 299 H CA -0.096 55.938 56.048 -0.024 0.000 1.378 299 H CB 1.339 31.082 29.762 -0.032 0.000 1.998 299 H HN 1.118 nan 8.280 nan 0.000 0.480 300 T N 1.356 115.584 114.554 -0.544 0.000 2.930 300 T HA 0.425 4.775 4.350 0.000 0.000 0.290 300 T C -0.098 174.283 174.700 -0.532 0.000 1.052 300 T CA -0.590 61.247 62.100 -0.439 0.000 1.017 300 T CB 1.333 70.090 68.868 -0.185 0.000 1.137 300 T HN 0.740 nan 8.240 nan 0.000 0.511 301 S N 0.741 116.269 115.700 -0.287 0.000 3.900 301 S HA 0.405 4.875 4.470 0.000 0.000 0.248 301 S C -0.218 174.334 174.600 -0.081 0.000 1.310 301 S CA -0.503 57.605 58.200 -0.154 0.000 0.915 301 S CB -0.947 62.218 63.200 -0.057 0.000 1.588 301 S HN 0.789 nan 8.310 nan 0.000 0.472 328 N N 1.397 120.165 118.700 0.113 0.000 2.408 328 N HA 0.556 5.296 4.740 0.000 0.000 0.280 328 N C -1.185 174.395 175.510 0.117 0.000 1.002 328 N CA -0.392 52.737 53.050 0.130 0.000 0.907 328 N CB 1.929 40.526 38.487 0.183 0.000 1.161 328 N HN 0.680 nan 8.380 nan 0.000 0.488 329 S N 0.783 116.532 115.700 0.082 0.000 2.482 329 S HA 0.599 5.069 4.470 0.000 0.000 0.303 329 S C -0.430 174.187 174.600 0.030 0.000 1.091 329 S CA -0.613 57.626 58.200 0.064 0.000 1.057 329 S CB 0.550 63.778 63.200 0.047 0.000 1.031 329 S HN 0.550 nan 8.310 nan 0.000 0.485 330 S N 2.909 118.639 115.700 0.050 0.000 2.566 330 S HA 0.776 5.246 4.470 0.000 0.000 0.298 330 S C -0.668 173.952 174.600 0.033 0.000 1.083 330 S CA -0.670 57.544 58.200 0.024 0.000 0.978 330 S CB 1.620 64.890 63.200 0.116 0.000 1.073 330 S HN 0.584 nan 8.310 nan 0.000 0.491 331 T N 1.810 116.376 114.554 0.019 0.000 2.807 331 T HA 0.569 4.919 4.350 0.000 0.000 0.279 331 T C -0.670 174.048 174.700 0.030 0.000 0.993 331 T CA -0.511 61.602 62.100 0.022 0.000 0.970 331 T CB 1.315 70.190 68.868 0.012 0.000 0.950 331 T HN 0.593 nan 8.240 nan 0.000 0.441 332 V N 2.587 122.520 119.914 0.032 0.000 2.427 332 V HA 0.735 4.855 4.120 0.000 0.000 0.286 332 V C 0.197 176.314 176.094 0.038 0.000 1.034 332 V CA -0.906 61.416 62.300 0.036 0.000 0.893 332 V CB 1.323 33.166 31.823 0.033 0.000 0.982 332 V HN 1.048 nan 8.190 nan 0.000 0.452 333 A N 6.462 129.310 122.820 0.046 0.000 2.267 333 A HA 0.752 5.073 4.320 0.000 0.000 0.315 333 A C -0.392 177.243 177.584 0.084 0.000 1.297 333 A CA -0.498 51.574 52.037 0.058 0.000 0.865 333 A CB 0.161 19.192 19.000 0.052 0.000 1.165 333 A HN 0.782 nan 8.150 nan 0.000 0.513 334 I N 1.537 122.173 120.570 0.111 0.000 2.519 334 I HA 0.096 4.266 4.170 0.000 0.000 0.287 334 I C 0.170 176.417 176.117 0.217 0.000 1.047 334 I CA -0.588 60.803 61.300 0.152 0.000 1.381 334 I CB 0.921 39.041 38.000 0.201 0.000 1.417 334 I HN 0.561 nan 8.210 nan 0.000 0.540 335 D N 5.442 125.956 120.400 0.191 0.000 2.412 335 D HA -0.086 4.554 4.640 0.000 0.000 0.257 335 D C 1.276 177.749 176.300 0.288 0.000 1.217 335 D CA 0.317 54.432 54.000 0.192 0.000 0.897 335 D CB 0.547 41.407 40.800 0.101 0.000 1.132 335 D HN 0.538 nan 8.370 nan 0.000 0.493 336 H N 1.399 120.573 119.070 0.173 0.000 2.520 336 H HA 0.151 4.707 4.556 0.000 0.000 0.279 336 H C 0.369 175.759 175.328 0.105 0.000 0.990 336 H CA -0.316 55.837 56.048 0.175 0.000 1.288 336 H CB -0.099 29.747 29.762 0.140 0.000 1.446 336 H HN 0.113 nan 8.280 nan 0.000 0.538 337 S N 0.827 116.181 115.700 -0.577 0.000 2.626 337 S HA 0.294 4.764 4.470 0.000 0.000 0.257 337 S C 0.848 175.382 174.600 -0.111 0.000 1.288 337 S CA -0.657 57.299 58.200 -0.406 0.000 0.980 337 S CB 0.891 63.875 63.200 -0.360 0.000 0.975 337 S HN 0.190 nan 8.310 nan 0.000 0.577 346 W N 1.845 123.251 121.300 0.175 0.000 2.317 346 W HA -0.077 4.583 4.660 0.000 0.000 0.318 346 W C 2.635 179.287 176.519 0.222 0.000 1.227 346 W CA 1.732 59.218 57.345 0.235 0.000 1.269 346 W CB -1.330 28.337 29.460 0.345 0.000 1.155 346 W HN 0.933 nan 8.180 nan 0.000 0.484 347 A N -0.038 123.063 122.820 0.469 0.000 1.978 347 A HA -0.211 4.109 4.320 0.000 0.000 0.220 347 A C 1.945 179.600 177.584 0.118 0.000 1.170 347 A CA 1.958 54.119 52.037 0.206 0.000 0.636 347 A CB -0.423 18.721 19.000 0.239 0.000 0.810 347 A HN 0.242 nan 8.150 nan 0.000 0.448 348 E N -0.575 119.717 120.200 0.154 0.000 2.042 348 E HA -0.068 4.282 4.350 0.000 0.000 0.189 348 E C 2.074 178.725 176.600 0.085 0.000 0.974 348 E CA 1.542 58.000 56.400 0.097 0.000 0.806 348 E CB -1.229 28.531 29.700 0.099 0.000 0.769 348 E HN 0.558 nan 8.360 nan 0.000 0.451 349 T N 1.424 116.051 114.554 0.122 0.000 2.869 349 T HA -0.136 4.214 4.350 0.000 0.000 0.270 349 T C 1.819 176.550 174.700 0.051 0.000 1.082 349 T CA 1.386 63.539 62.100 0.088 0.000 1.123 349 T CB -0.116 68.816 68.868 0.107 0.000 0.856 349 T HN 0.111 nan 8.240 nan 0.000 0.499 350 M N -0.414 119.216 119.600 0.050 0.000 2.571 350 M HA 0.332 4.812 4.480 0.000 0.000 0.259 350 M C 1.163 177.454 176.300 -0.016 0.000 1.205 350 M CA 0.228 55.534 55.300 0.011 0.000 1.138 350 M CB 0.814 33.417 32.600 0.005 0.000 1.329 350 M HN 0.260 nan 8.290 nan 0.000 0.503 351 G N 2.741 111.532 108.800 -0.016 0.000 2.734 351 G HA2 -0.153 3.807 3.960 0.000 0.000 0.277 351 G HA3 -0.153 3.807 3.960 0.000 0.000 0.277 351 G C -0.851 173.997 174.900 -0.087 0.000 1.099 351 G CA -0.543 44.534 45.100 -0.038 0.000 1.218 351 G HN 0.332 nan 8.290 nan 0.000 0.554 352 L N 1.162 122.314 121.223 -0.119 0.000 2.349 352 L HA 0.527 4.867 4.340 0.000 0.000 0.278 352 L C -0.034 176.640 176.870 -0.327 0.000 0.996 352 L CA -1.235 53.469 54.840 -0.226 0.000 0.825 352 L CB 1.731 43.622 42.059 -0.280 0.000 1.243 352 L HN 0.245 nan 8.230 nan 0.000 0.412 353 N N -0.023 118.452 118.700 -0.376 0.000 2.502 353 N HA 0.352 5.093 4.740 0.000 0.000 0.280 353 N C 0.739 175.810 175.510 -0.731 0.000 1.223 353 N CA -0.668 52.120 53.050 -0.436 0.000 0.966 353 N CB 0.933 39.279 38.487 -0.235 0.000 1.203 353 N HN 0.388 nan 8.380 nan 0.000 0.565 354 T N -0.561 113.640 114.554 -0.588 0.000 3.228 354 T HA 0.072 4.422 4.350 0.000 0.000 0.261 354 T C 1.058 175.642 174.700 -0.193 0.000 1.171 354 T CA 0.715 62.548 62.100 -0.445 0.000 1.056 354 T CB -0.249 68.568 68.868 -0.085 0.000 0.938 354 T HN 0.573 nan 8.240 nan 0.000 0.539 355 A N 0.591 123.288 122.820 -0.205 0.000 2.192 355 A HA 0.327 4.647 4.320 0.000 0.000 0.208 355 A C 0.493 178.023 177.584 -0.091 0.000 1.220 355 A CA -0.281 51.695 52.037 -0.102 0.000 0.900 355 A CB 0.332 19.284 19.000 -0.081 0.000 0.937 355 A HN 0.349 nan 8.150 nan 0.000 0.487 356 D N 0.761 121.071 120.400 -0.150 0.000 2.377 356 D HA 0.444 5.085 4.640 0.000 0.000 0.245 356 D C 0.295 176.566 176.300 -0.048 0.000 1.196 356 D CA 0.986 54.922 54.000 -0.107 0.000 0.962 356 D CB 0.661 41.370 40.800 -0.152 0.000 1.127 356 D HN 0.281 nan 8.370 nan 0.000 0.471 357 T N -2.851 111.692 114.554 -0.018 0.000 2.921 357 T HA 0.726 5.076 4.350 0.000 0.000 0.297 357 T C -0.650 174.072 174.700 0.035 0.000 1.013 357 T CA -1.127 60.994 62.100 0.034 0.000 0.990 357 T CB 1.422 70.318 68.868 0.047 0.000 1.023 357 T HN 0.389 nan 8.240 nan 0.000 0.447 358 A N 3.381 126.251 122.820 0.083 0.000 2.310 358 A HA 0.779 5.099 4.320 0.000 0.000 0.299 358 A C 0.573 178.229 177.584 0.119 0.000 1.147 358 A CA -1.060 51.043 52.037 0.109 0.000 0.818 358 A CB 0.559 19.703 19.000 0.239 0.000 1.096 358 A HN 1.101 nan 8.150 nan 0.000 0.495 359 R N 1.112 121.664 120.500 0.087 0.000 2.643 359 R HA 0.798 5.138 4.340 0.000 0.000 0.272 359 R C -1.563 174.777 176.300 0.066 0.000 0.995 359 R CA -0.635 55.506 56.100 0.068 0.000 1.032 359 R CB 0.946 31.271 30.300 0.043 0.000 1.126 359 R HN 0.509 nan 8.270 nan 0.000 0.505 360 L N 1.906 123.159 121.223 0.049 0.000 2.386 360 L HA 0.543 4.883 4.340 0.000 0.000 0.271 360 L C -1.692 175.187 176.870 0.015 0.000 0.993 360 L CA -0.449 54.410 54.840 0.033 0.000 0.819 360 L CB 2.142 44.223 42.059 0.037 0.000 1.294 360 L HN 0.765 nan 8.230 nan 0.000 0.414 361 N N 4.019 122.718 118.700 -0.002 0.000 2.336 361 N HA 0.828 5.568 4.740 0.000 0.000 0.290 361 N C -1.541 173.955 175.510 -0.023 0.000 1.058 361 N CA -0.442 52.602 53.050 -0.010 0.000 0.865 361 N CB 2.257 40.738 38.487 -0.011 0.000 1.581 361 N HN 0.761 nan 8.380 nan 0.000 0.480 362 A N 1.679 124.484 122.820 -0.025 0.000 2.566 362 A HA 0.676 4.997 4.320 0.000 0.000 0.292 362 A C -1.165 176.393 177.584 -0.043 0.000 1.112 362 A CA -0.734 51.283 52.037 -0.034 0.000 0.707 362 A CB 1.298 20.279 19.000 -0.031 0.000 1.302 362 A HN 0.510 nan 8.150 nan 0.000 0.409 363 N N 0.591 119.261 118.700 -0.051 0.000 2.400 363 N HA 0.696 5.436 4.740 0.000 0.000 0.288 363 N C -0.680 174.783 175.510 -0.079 0.000 1.024 363 N CA -0.146 52.865 53.050 -0.064 0.000 0.894 363 N CB 1.309 39.759 38.487 -0.061 0.000 1.173 363 N HN 0.749 nan 8.380 nan 0.000 0.487 364 I N -1.273 119.232 120.570 -0.109 0.000 3.174 364 I HA 0.765 4.935 4.170 0.000 0.000 0.313 364 I C -0.960 175.043 176.117 -0.190 0.000 1.155 364 I CA -1.187 60.022 61.300 -0.152 0.000 0.977 364 I CB 2.494 40.371 38.000 -0.206 0.000 1.248 364 I HN 0.385 nan 8.210 nan 0.000 0.453 365 R N 2.124 122.500 120.500 -0.206 0.000 2.536 365 R HA 0.430 4.771 4.340 0.000 0.000 0.269 365 R C -2.145 174.071 176.300 -0.140 0.000 1.113 365 R CA -0.875 55.131 56.100 -0.157 0.000 0.948 365 R CB 0.549 30.842 30.300 -0.012 0.000 1.237 365 R HN 0.618 nan 8.270 nan 0.000 0.441 366 Y N 1.231 121.547 120.300 0.028 0.000 2.411 366 Y HA 0.307 4.857 4.550 0.000 0.000 0.333 366 Y C 0.565 176.398 175.900 -0.113 0.000 1.186 366 Y CA -0.173 57.916 58.100 -0.019 0.000 1.381 366 Y CB 1.171 39.667 38.460 0.060 0.000 1.273 366 Y HN 0.255 nan 8.280 nan 0.000 0.546 367 V N 3.027 122.830 119.914 -0.186 0.000 2.531 367 V HA 0.267 4.387 4.120 0.000 0.000 0.301 367 V C -0.647 175.249 176.094 -0.330 0.000 1.034 367 V CA -1.184 60.861 62.300 -0.425 0.000 0.865 367 V CB 1.754 33.138 31.823 -0.733 0.000 0.995 367 V HN 0.689 nan 8.190 nan 0.000 0.424 368 N N 2.865 121.400 118.700 -0.275 0.000 2.485 368 N HA 0.289 5.029 4.740 0.000 0.000 0.243 368 N C 0.479 175.867 175.510 -0.204 0.000 0.987 368 N CA -0.254 52.656 53.050 -0.233 0.000 0.940 368 N CB 1.471 39.811 38.487 -0.245 0.000 1.122 368 N HN 0.820 nan 8.380 nan 0.000 0.509 369 T N -0.171 114.300 114.554 -0.138 0.000 3.248 369 T HA 0.417 4.768 4.350 0.000 0.000 0.271 369 T C 0.884 175.493 174.700 -0.152 0.000 1.005 369 T CA -0.625 61.412 62.100 -0.105 0.000 0.902 369 T CB 0.281 69.143 68.868 -0.010 0.000 1.102 369 T HN 0.296 nan 8.240 nan 0.000 0.548 370 G N 1.528 110.183 108.800 -0.241 0.000 2.849 370 G HA2 0.487 4.448 3.960 0.000 0.000 0.174 370 G HA3 0.487 4.448 3.960 0.000 0.000 0.174 370 G C 0.703 175.421 174.900 -0.303 0.000 1.370 370 G CA 0.054 44.933 45.100 -0.369 0.000 1.040 370 G HN 0.366 nan 8.290 nan 0.000 0.582 371 T N -3.440 110.907 114.554 -0.346 0.000 3.058 371 T HA 0.623 4.973 4.350 0.000 0.000 0.278 371 T C 0.348 174.989 174.700 -0.098 0.000 0.974 371 T CA 0.706 62.692 62.100 -0.189 0.000 0.893 371 T CB 0.430 69.211 68.868 -0.145 0.000 1.138 371 T HN 1.001 nan 8.240 nan 0.000 0.529 372 A N 1.998 124.742 122.820 -0.126 0.000 2.413 372 A HA 0.890 5.210 4.320 0.000 0.000 0.307 372 A C -3.239 174.311 177.584 -0.057 0.000 1.087 372 A CA -2.162 49.905 52.037 0.051 0.000 0.750 372 A CB 1.576 20.764 19.000 0.314 0.000 1.296 372 A HN 0.140 nan 8.150 nan 0.000 0.423 373 P HA 0.561 nan 4.420 nan 0.000 0.286 373 P C -0.657 176.703 177.300 0.100 0.000 1.261 373 P CA -0.279 62.817 63.100 -0.006 0.000 0.821 373 P CB 0.876 32.591 31.700 0.024 0.000 1.013 374 I N -0.794 119.716 120.570 -0.101 0.000 2.707 374 I HA 0.500 4.670 4.170 0.000 0.000 0.309 374 I C -0.271 175.825 176.117 -0.036 0.000 1.001 374 I CA -0.763 60.567 61.300 0.050 0.000 1.129 374 I CB 1.510 39.428 38.000 -0.136 0.000 1.308 374 I HN 0.265 nan 8.210 nan 0.000 0.466 375 Y N 1.487 121.830 120.300 0.073 0.000 3.057 375 Y HA 0.103 4.653 4.550 0.000 0.000 0.148 375 Y C 2.047 177.939 175.900 -0.012 0.000 0.877 375 Y CA 0.855 58.965 58.100 0.018 0.000 1.833 375 Y CB -0.674 37.817 38.460 0.052 0.000 1.278 375 Y HN 0.665 nan 8.280 nan 0.000 0.357 376 N N 0.645 119.483 118.700 0.230 0.000 2.104 376 N HA -0.086 4.654 4.740 0.000 0.000 0.190 376 N C 0.222 175.773 175.510 0.068 0.000 1.024 376 N CA 1.114 54.233 53.050 0.116 0.000 0.853 376 N CB -1.045 37.502 38.487 0.100 0.000 1.008 376 N HN 0.114 nan 8.380 nan 0.000 0.424 377 V N 0.247 120.215 119.914 0.091 0.000 2.834 377 V HA 0.416 4.536 4.120 0.000 0.000 0.313 377 V C -0.300 175.808 176.094 0.024 0.000 1.060 377 V CA -0.921 61.419 62.300 0.068 0.000 0.989 377 V CB 1.671 33.558 31.823 0.107 0.000 1.041 377 V HN 0.139 nan 8.190 nan 0.000 0.459 378 L N 4.792 126.006 121.223 -0.017 0.000 2.381 378 L HA 0.714 5.054 4.340 0.000 0.000 0.268 378 L C -2.554 174.272 176.870 -0.073 0.000 0.997 378 L CA -1.992 52.773 54.840 -0.124 0.000 0.818 378 L CB 2.288 44.210 42.059 -0.228 0.000 1.310 378 L HN 0.405 nan 8.230 nan 0.000 0.416 379 P HA 0.237 nan 4.420 nan 0.000 0.274 379 P C -0.928 176.407 177.300 0.057 0.000 1.237 379 P CA -0.314 62.799 63.100 0.023 0.000 0.793 379 P CB 0.397 32.168 31.700 0.119 0.000 0.977 380 T N 1.819 116.407 114.554 0.056 0.000 2.832 380 T HA 0.416 4.766 4.350 0.000 0.000 0.296 380 T C -0.083 174.686 174.700 0.115 0.000 0.968 380 T CA 0.173 62.322 62.100 0.082 0.000 1.107 380 T CB -0.097 68.800 68.868 0.048 0.000 0.916 380 T HN 0.329 nan 8.240 nan 0.000 0.517 381 T N 2.116 116.753 114.554 0.139 0.000 2.907 381 T HA 0.681 5.032 4.350 0.000 0.000 0.292 381 T C -0.476 174.277 174.700 0.089 0.000 1.043 381 T CA -0.964 61.213 62.100 0.128 0.000 1.003 381 T CB 1.666 70.632 68.868 0.163 0.000 1.084 381 T HN 0.610 nan 8.240 nan 0.000 0.483 382 S N 1.389 117.132 115.700 0.071 0.000 2.536 382 S HA 0.733 5.203 4.470 0.000 0.000 0.287 382 S C -1.279 173.349 174.600 0.046 0.000 1.101 382 S CA -0.914 57.318 58.200 0.055 0.000 0.950 382 S CB 1.417 64.646 63.200 0.047 0.000 1.056 382 S HN 0.492 nan 8.310 nan 0.000 0.481 383 L N 3.355 124.601 121.223 0.039 0.000 2.264 383 L HA 0.683 5.024 4.340 0.000 0.000 0.289 383 L C -1.039 175.849 176.870 0.030 0.000 1.044 383 L CA -0.436 54.423 54.840 0.032 0.000 0.807 383 L CB 1.070 43.145 42.059 0.027 0.000 1.192 383 L HN 0.710 nan 8.230 nan 0.000 0.425 384 V N 6.142 126.072 119.914 0.027 0.000 2.540 384 V HA 0.362 4.482 4.120 0.000 0.000 0.302 384 V C -0.140 175.965 176.094 0.018 0.000 1.035 384 V CA -0.638 61.676 62.300 0.023 0.000 0.873 384 V CB 1.726 33.562 31.823 0.022 0.000 0.992 384 V HN 0.597 nan 8.190 nan 0.000 0.428 385 L N 4.779 126.012 121.223 0.016 0.000 3.048 385 L HA 0.803 5.144 4.340 0.000 0.000 0.234 385 L C 0.525 177.398 176.870 0.005 0.000 1.318 385 L CA 1.267 56.114 54.840 0.010 0.000 1.109 385 L CB -0.506 41.562 42.059 0.015 0.000 1.480 385 L HN 0.970 nan 8.230 nan 0.000 0.495 386 G N 0.202 109.004 108.800 0.003 0.000 2.272 386 G HA2 -0.083 3.877 3.960 0.000 0.000 0.068 386 G HA3 -0.083 3.877 3.960 0.000 0.000 0.068 386 G C 0.283 175.183 174.900 0.000 0.000 1.073 386 G CA -0.064 45.035 45.100 -0.002 0.000 1.154 386 G HN 0.110 nan 8.290 nan 0.000 0.429 387 K N 0.937 121.337 120.400 0.000 0.000 2.308 387 K HA 0.162 4.482 4.320 0.000 0.000 0.197 387 K C 1.011 177.615 176.600 0.006 0.000 1.049 387 K CA 1.158 57.446 56.287 0.001 0.000 0.991 387 K CB 0.258 32.757 32.500 -0.001 0.000 0.836 387 K HN 0.479 nan 8.250 nan 0.000 0.500 388 N N -0.653 118.052 118.700 0.008 0.000 1.872 388 N HA -0.076 4.665 4.740 0.000 0.000 0.223 388 N C -0.646 174.874 175.510 0.015 0.000 1.424 388 N CA -0.174 52.883 53.050 0.012 0.000 0.710 388 N CB -0.088 38.406 38.487 0.010 0.000 1.074 388 N HN -0.076 nan 8.380 nan 0.000 0.544 389 Q N 2.103 121.912 119.800 0.015 0.000 2.489 389 Q HA 0.122 4.462 4.340 0.000 0.000 0.231 389 Q C -0.243 175.771 176.000 0.023 0.000 1.273 389 Q CA 0.194 56.008 55.803 0.019 0.000 0.898 389 Q CB -0.193 28.556 28.738 0.018 0.000 1.545 389 Q HN 0.312 nan 8.270 nan 0.000 0.538 390 T N -0.346 114.223 114.554 0.025 0.000 2.743 390 T HA 0.206 4.556 4.350 0.000 0.000 0.290 390 T C 1.176 175.896 174.700 0.033 0.000 0.908 390 T CA -0.383 61.734 62.100 0.029 0.000 1.092 390 T CB 0.378 69.264 68.868 0.029 0.000 0.882 390 T HN 0.441 nan 8.240 nan 0.000 0.531 391 L N 1.703 122.946 121.223 0.034 0.000 2.072 391 L HA 0.346 4.686 4.340 0.000 0.000 0.205 391 L C 1.396 178.290 176.870 0.040 0.000 1.079 391 L CA 0.605 55.468 54.840 0.038 0.000 0.752 391 L CB -0.436 41.646 42.059 0.038 0.000 0.906 391 L HN 0.875 nan 8.230 nan 0.000 0.436 392 A N -0.535 122.309 122.820 0.039 0.000 2.594 392 A HA 0.545 4.866 4.320 0.000 0.000 0.296 392 A C -0.578 177.033 177.584 0.045 0.000 1.061 392 A CA -0.314 51.748 52.037 0.042 0.000 0.689 392 A CB 1.194 20.219 19.000 0.042 0.000 1.280 392 A HN 0.045 nan 8.150 nan 0.000 0.406 393 T N -0.099 114.485 114.554 0.050 0.000 2.824 393 T HA 0.682 5.032 4.350 0.000 0.000 0.282 393 T C -0.430 174.310 174.700 0.066 0.000 0.993 393 T CA -0.443 61.690 62.100 0.056 0.000 0.967 393 T CB 0.433 69.333 68.868 0.052 0.000 0.960 393 T HN 0.559 nan 8.240 nan 0.000 0.441 394 I N 4.730 125.347 120.570 0.079 0.000 2.322 394 I HA 0.223 4.393 4.170 0.000 0.000 0.292 394 I C 1.098 177.274 176.117 0.098 0.000 1.060 394 I CA -0.955 60.404 61.300 0.098 0.000 1.309 394 I CB 0.674 38.756 38.000 0.136 0.000 1.415 394 I HN 0.766 nan 8.210 nan 0.000 0.492 395 K N 5.545 125.994 120.400 0.083 0.000 2.494 395 K HA 0.145 4.465 4.320 0.000 0.000 0.273 395 K C 0.225 176.869 176.600 0.073 0.000 0.970 395 K CA -0.365 55.965 56.287 0.071 0.000 0.963 395 K CB 0.550 33.087 32.500 0.063 0.000 0.913 395 K HN 0.644 nan 8.250 nan 0.000 0.502 396 A N 3.877 126.730 122.820 0.055 0.000 2.899 396 A HA 0.048 4.368 4.320 0.000 0.000 0.287 396 A C -0.290 177.318 177.584 0.040 0.000 1.715 396 A CA -0.350 51.712 52.037 0.043 0.000 1.393 396 A CB -0.527 18.491 19.000 0.031 0.000 1.070 396 A HN 0.666 nan 8.150 nan 0.000 0.587 397 K N 1.823 122.249 120.400 0.044 0.000 2.404 397 K HA 0.013 4.333 4.320 0.000 0.000 0.271 397 K C 1.625 178.247 176.600 0.036 0.000 1.130 397 K CA 0.664 56.978 56.287 0.044 0.000 1.181 397 K CB 0.139 32.672 32.500 0.055 0.000 0.840 397 K HN 0.854 nan 8.250 nan 0.000 0.483 398 E N 4.153 124.375 120.200 0.038 0.000 1.998 398 E HA -0.269 4.081 4.350 0.000 0.000 0.221 398 E C 0.924 177.547 176.600 0.038 0.000 1.018 398 E CA 2.247 58.669 56.400 0.037 0.000 0.891 398 E CB -0.727 28.993 29.700 0.033 0.000 0.807 398 E HN 0.926 nan 8.360 nan 0.000 0.523 399 N N -1.783 116.940 118.700 0.038 0.000 2.571 399 N HA 0.430 5.170 4.740 0.000 0.000 0.298 399 N C 0.735 176.269 175.510 0.040 0.000 1.671 399 N CA 0.618 53.691 53.050 0.038 0.000 0.900 399 N CB 0.978 39.487 38.487 0.037 0.000 1.365 399 N HN 0.448 nan 8.380 nan 0.000 0.493 400 Q N 1.232 121.060 119.800 0.047 0.000 2.239 400 Q HA 0.217 4.557 4.340 0.000 0.000 0.219 400 Q C 0.339 176.390 176.000 0.085 0.000 0.901 400 Q CA 0.134 55.976 55.803 0.065 0.000 0.949 400 Q CB -0.489 28.294 28.738 0.075 0.000 1.038 400 Q HN 0.549 nan 8.270 nan 0.000 0.458 401 L N -4.100 117.146 121.223 0.039 0.000 2.422 401 L HA 0.510 4.851 4.340 0.000 0.000 0.263 401 L C -0.061 176.773 176.870 -0.061 0.000 1.372 401 L CA -0.470 54.357 54.840 -0.023 0.000 0.857 401 L CB -0.224 41.752 42.059 -0.139 0.000 1.024 401 L HN -0.043 nan 8.230 nan 0.000 0.507 402 S N 0.114 115.811 115.700 -0.006 0.000 2.469 402 S HA -0.029 4.441 4.470 0.000 0.000 0.238 402 S C 0.907 175.501 174.600 -0.010 0.000 0.998 402 S CA 0.792 59.005 58.200 0.022 0.000 0.957 402 S CB -0.173 63.051 63.200 0.040 0.000 0.764 402 S HN 0.742 nan 8.310 nan 0.000 0.514 403 Q N 0.562 120.305 119.800 -0.094 0.000 2.364 403 Q HA 0.273 4.613 4.340 0.000 0.000 0.267 403 Q C -0.174 175.633 176.000 -0.321 0.000 0.999 403 Q CA 0.143 55.842 55.803 -0.173 0.000 0.886 403 Q CB 0.744 29.374 28.738 -0.180 0.000 1.243 403 Q HN 0.410 nan 8.270 nan 0.000 0.415 404 I N 2.740 123.111 120.570 -0.330 0.000 2.440 404 I HA 0.163 4.333 4.170 0.000 0.000 0.294 404 I C -1.146 174.721 176.117 -0.417 0.000 0.995 404 I CA -0.833 60.161 61.300 -0.510 0.000 1.306 404 I CB 0.825 38.410 38.000 -0.692 0.000 1.407 404 I HN 0.444 nan 8.210 nan 0.000 0.501 405 L N 8.488 129.467 121.223 -0.407 0.000 2.283 405 L HA 0.607 4.947 4.340 0.000 0.000 0.281 405 L C -0.175 176.540 176.870 -0.258 0.000 1.033 405 L CA -0.120 54.554 54.840 -0.277 0.000 0.848 405 L CB 0.453 42.372 42.059 -0.234 0.000 1.226 405 L HN 0.658 nan 8.230 nan 0.000 0.429 406 A N 6.228 128.925 122.820 -0.206 0.000 2.264 406 A HA 0.870 5.191 4.320 0.000 0.000 0.304 406 A C -2.526 174.963 177.584 -0.158 0.000 1.100 406 A CA -1.681 50.253 52.037 -0.172 0.000 0.839 406 A CB -0.028 18.893 19.000 -0.132 0.000 1.121 406 A HN 0.623 nan 8.150 nan 0.000 0.496 407 P HA 0.028 nan 4.420 nan 0.000 0.265 407 P C -0.453 176.769 177.300 -0.129 0.000 1.187 407 P CA 0.769 63.778 63.100 -0.151 0.000 0.766 407 P CB 0.058 31.679 31.700 -0.131 0.000 0.820 408 N N 0.418 119.032 118.700 -0.144 0.000 2.714 408 N HA -0.185 4.555 4.740 0.000 0.000 0.253 408 N C -0.732 174.693 175.510 -0.142 0.000 1.024 408 N CA 1.097 54.065 53.050 -0.136 0.000 0.726 408 N CB -1.513 36.931 38.487 -0.072 0.000 0.908 408 N HN 0.445 nan 8.380 nan 0.000 0.542 409 N N -0.297 118.274 118.700 -0.214 0.000 2.396 409 N HA 0.363 5.103 4.740 0.000 0.000 0.275 409 N C -1.211 174.162 175.510 -0.227 0.000 1.218 409 N CA -0.343 52.622 53.050 -0.140 0.000 0.812 409 N CB 0.924 39.374 38.487 -0.061 0.000 1.592 409 N HN 0.040 nan 8.380 nan 0.000 0.480 410 Y N 0.695 121.006 120.300 0.018 0.000 2.341 410 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 410 Y C -0.455 175.523 175.900 0.129 0.000 1.014 410 Y CA -0.641 57.483 58.100 0.040 0.000 1.111 410 Y CB 1.214 39.678 38.460 0.007 0.000 1.194 410 Y HN 0.396 nan 8.280 nan 0.000 0.462 411 Y N 5.817 126.209 120.300 0.154 0.000 2.328 411 Y HA 0.563 5.114 4.550 0.000 0.000 0.333 411 Y C -2.943 173.059 175.900 0.170 0.000 0.958 411 Y CA -3.617 54.563 58.100 0.134 0.000 1.167 411 Y CB 1.550 40.071 38.460 0.101 0.000 1.151 411 Y HN 0.395 nan 8.280 nan 0.000 0.470 412 P HA 0.223 nan 4.420 nan 0.000 0.277 412 P C -0.381 176.959 177.300 0.068 0.000 1.240 412 P CA -0.177 62.822 63.100 -0.168 0.000 0.798 412 P CB 0.855 32.405 31.700 -0.250 0.000 0.979 413 S N 1.646 117.431 115.700 0.142 0.000 2.527 413 S HA -0.088 4.382 4.470 0.000 0.000 0.274 413 S C 1.553 176.172 174.600 0.033 0.000 1.349 413 S CA 0.113 58.382 58.200 0.113 0.000 1.011 413 S CB 0.110 63.364 63.200 0.090 0.000 0.837 413 S HN 0.404 nan 8.310 nan 0.000 0.524 414 K N 1.951 122.353 120.400 0.004 0.000 2.097 414 K HA -0.113 4.207 4.320 0.000 0.000 0.205 414 K C 1.667 178.232 176.600 -0.057 0.000 1.050 414 K CA 1.384 57.618 56.287 -0.088 0.000 0.938 414 K CB -0.675 31.752 32.500 -0.121 0.000 0.718 414 K HN 0.775 nan 8.250 nan 0.000 0.442 415 N N 0.718 119.405 118.700 -0.021 0.000 2.512 415 N HA -0.081 4.659 4.740 0.000 0.000 0.183 415 N C 0.938 176.439 175.510 -0.015 0.000 1.073 415 N CA 0.445 53.485 53.050 -0.017 0.000 0.911 415 N CB -0.208 38.277 38.487 -0.003 0.000 0.964 415 N HN 0.097 nan 8.380 nan 0.000 0.447 416 L N -0.237 120.978 121.223 -0.013 0.000 2.544 416 L HA 0.623 4.963 4.340 0.000 0.000 0.256 416 L C 0.325 177.172 176.870 -0.038 0.000 1.097 416 L CA -1.328 53.502 54.840 -0.016 0.000 0.812 416 L CB 0.874 42.934 42.059 0.002 0.000 1.440 416 L HN 0.056 nan 8.230 nan 0.000 0.496 417 A N 0.652 123.447 122.820 -0.042 0.000 2.327 417 A HA 0.590 4.911 4.320 0.000 0.000 0.283 417 A C -2.371 175.166 177.584 -0.079 0.000 1.127 417 A CA -1.261 50.743 52.037 -0.054 0.000 0.810 417 A CB -0.051 18.924 19.000 -0.043 0.000 1.066 417 A HN 0.353 nan 8.150 nan 0.000 0.492 418 P HA 0.206 nan 4.420 nan 0.000 0.272 418 P C -0.464 176.772 177.300 -0.106 0.000 1.254 418 P CA -0.186 62.853 63.100 -0.101 0.000 0.795 418 P CB 0.408 32.055 31.700 -0.089 0.000 1.022 419 I N 0.358 120.853 120.570 -0.124 0.000 2.365 419 I HA 0.286 4.456 4.170 0.000 0.000 0.291 419 I C 0.452 176.523 176.117 -0.076 0.000 1.004 419 I CA -0.690 60.548 61.300 -0.104 0.000 1.311 419 I CB 1.072 39.006 38.000 -0.110 0.000 1.401 419 I HN 0.316 nan 8.210 nan 0.000 0.491 420 A N 7.511 130.302 122.820 -0.049 0.000 2.302 420 A HA 0.395 4.715 4.320 0.000 0.000 0.295 420 A C -0.625 176.944 177.584 -0.025 0.000 1.235 420 A CA -0.376 51.639 52.037 -0.036 0.000 0.876 420 A CB 0.323 19.307 19.000 -0.026 0.000 1.133 420 A HN 0.551 nan 8.150 nan 0.000 0.533 421 L N 3.217 124.424 121.223 -0.028 0.000 2.255 421 L HA 0.399 4.739 4.340 0.000 0.000 0.289 421 L C 0.369 177.237 176.870 -0.003 0.000 1.046 421 L CA 0.424 55.256 54.840 -0.014 0.000 0.816 421 L CB 0.061 42.106 42.059 -0.023 0.000 1.197 421 L HN 0.832 nan 8.230 nan 0.000 0.427 422 N N 2.822 121.526 118.700 0.008 0.000 2.360 422 N HA 0.520 5.260 4.740 0.000 0.000 0.211 422 N C -0.532 174.992 175.510 0.024 0.000 1.147 422 N CA 0.186 53.243 53.050 0.012 0.000 0.866 422 N CB 0.842 39.334 38.487 0.009 0.000 1.206 422 N HN 0.597 nan 8.380 nan 0.000 0.478 423 A N 0.569 123.408 122.820 0.031 0.000 2.604 423 A HA 0.296 4.616 4.320 0.000 0.000 0.295 423 A C -1.404 176.210 177.584 0.050 0.000 1.067 423 A CA -0.574 51.489 52.037 0.043 0.000 0.683 423 A CB 1.078 20.107 19.000 0.048 0.000 1.281 423 A HN 0.095 nan 8.150 nan 0.000 0.407 424 Q N 0.943 120.777 119.800 0.056 0.000 2.318 424 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 424 Q C 0.362 176.406 176.000 0.074 0.000 1.237 424 Q CA 0.970 56.810 55.803 0.062 0.000 0.937 424 Q CB -0.335 28.439 28.738 0.061 0.000 1.375 424 Q HN 0.856 nan 8.270 nan 0.000 0.452 425 D N 3.868 124.309 120.400 0.068 0.000 2.608 425 D HA 0.039 4.679 4.640 0.000 0.000 0.224 425 D C -0.008 176.338 176.300 0.077 0.000 1.123 425 D CA -0.193 53.847 54.000 0.066 0.000 1.030 425 D CB 0.242 41.074 40.800 0.053 0.000 1.093 425 D HN 0.703 nan 8.370 nan 0.000 0.497 426 D N -0.979 119.487 120.400 0.110 0.000 2.479 426 D HA 0.192 4.832 4.640 0.000 0.000 0.221 426 D C -0.837 175.600 176.300 0.228 0.000 1.104 426 D CA 0.024 54.105 54.000 0.136 0.000 0.849 426 D CB 0.408 41.286 40.800 0.131 0.000 1.072 426 D HN 0.386 nan 8.370 nan 0.000 0.502 427 F N 0.439 120.403 119.950 0.023 0.000 3.152 427 F HA 0.141 4.669 4.527 0.000 0.000 0.367 427 F C 0.859 176.671 175.800 0.020 0.000 1.272 427 F CA -0.550 57.462 58.000 0.021 0.000 1.172 427 F CB 1.048 40.059 39.000 0.019 0.000 1.552 427 F HN -0.187 nan 8.300 nan 0.000 0.616 428 S N 0.289 115.945 115.700 -0.072 0.000 2.584 428 S HA -0.125 4.345 4.470 0.000 0.000 0.240 428 S C 1.395 176.018 174.600 0.038 0.000 0.975 428 S CA 0.863 59.053 58.200 -0.017 0.000 0.949 428 S CB -0.540 62.618 63.200 -0.070 0.000 0.761 428 S HN 0.589 nan 8.310 nan 0.000 0.536 429 S N 0.882 116.659 115.700 0.128 0.000 2.660 429 S HA 0.199 4.670 4.470 0.000 0.000 0.227 429 S C 0.451 175.140 174.600 0.149 0.000 0.948 429 S CA -0.156 58.137 58.200 0.155 0.000 0.948 429 S CB -0.562 62.786 63.200 0.247 0.000 0.779 429 S HN 0.618 nan 8.310 nan 0.000 0.487 430 T N 0.115 114.751 114.554 0.136 0.000 2.963 430 T HA 0.602 4.952 4.350 0.000 0.000 0.328 430 T C -3.260 171.484 174.700 0.074 0.000 1.048 430 T CA -1.955 60.205 62.100 0.101 0.000 1.033 430 T CB 1.464 70.396 68.868 0.107 0.000 1.010 430 T HN -0.070 nan 8.240 nan 0.000 0.469 431 P HA 0.393 nan 4.420 nan 0.000 0.274 431 P C -0.242 177.086 177.300 0.048 0.000 1.256 431 P CA -0.799 62.329 63.100 0.047 0.000 0.795 431 P CB 0.601 32.325 31.700 0.040 0.000 1.038 432 I N 0.917 121.513 120.570 0.044 0.000 2.294 432 I HA 0.109 4.280 4.170 0.000 0.000 0.295 432 I C 0.586 176.735 176.117 0.054 0.000 1.098 432 I CA 0.086 61.414 61.300 0.047 0.000 1.277 432 I CB -0.194 37.831 38.000 0.041 0.000 1.434 432 I HN 0.253 nan 8.210 nan 0.000 0.498 433 T N 5.974 120.563 114.554 0.058 0.000 2.880 433 T HA 0.594 4.944 4.350 0.000 0.000 0.279 433 T C -0.092 174.660 174.700 0.086 0.000 0.990 433 T CA -0.762 61.379 62.100 0.069 0.000 0.938 433 T CB 1.701 70.604 68.868 0.059 0.000 1.206 433 T HN 0.530 nan 8.240 nan 0.000 0.573 434 M N 2.990 122.656 119.600 0.109 0.000 2.559 434 M HA 0.162 4.642 4.480 0.000 0.000 0.159 434 M C -1.250 175.153 176.300 0.172 0.000 0.946 434 M CA -0.724 54.660 55.300 0.139 0.000 0.832 434 M CB 0.671 33.376 32.600 0.174 0.000 2.994 434 M HN 0.830 nan 8.290 nan 0.000 0.374 435 N N 1.917 120.700 118.700 0.139 0.000 2.237 435 N HA -0.110 4.630 4.740 0.000 0.000 0.222 435 N C 0.466 176.114 175.510 0.231 0.000 1.311 435 N CA 0.233 53.375 53.050 0.154 0.000 0.880 435 N CB 0.292 38.849 38.487 0.115 0.000 1.106 435 N HN 0.554 nan 8.380 nan 0.000 0.435 436 Y N 0.350 120.694 120.300 0.073 0.000 2.193 436 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 436 Y C 1.613 177.602 175.900 0.147 0.000 1.166 436 Y CA 1.865 60.015 58.100 0.083 0.000 1.181 436 Y CB -0.563 37.910 38.460 0.021 0.000 0.976 436 Y HN 0.612 nan 8.280 nan 0.000 0.520 437 N N -0.049 118.692 118.700 0.068 0.000 2.106 437 N HA -0.158 4.582 4.740 0.000 0.000 0.188 437 N C 1.852 177.369 175.510 0.011 0.000 1.029 437 N CA 1.590 54.626 53.050 -0.024 0.000 0.848 437 N CB -0.459 38.038 38.487 0.017 0.000 1.007 437 N HN 0.497 nan 8.380 nan 0.000 0.423 438 Q N -0.446 119.396 119.800 0.070 0.000 2.014 438 Q HA -0.201 4.140 4.340 0.000 0.000 0.207 438 Q C 1.852 177.909 176.000 0.095 0.000 0.993 438 Q CA 1.641 57.489 55.803 0.074 0.000 0.850 438 Q CB -0.431 28.364 28.738 0.096 0.000 0.916 438 Q HN 0.368 nan 8.270 nan 0.000 0.417 439 F N 1.244 121.208 119.950 0.024 0.000 2.115 439 F HA -0.282 4.245 4.527 0.000 0.000 0.300 439 F C 1.862 177.665 175.800 0.006 0.000 1.092 439 F CA 1.489 59.522 58.000 0.055 0.000 1.245 439 F CB -0.222 38.850 39.000 0.119 0.000 0.995 439 F HN 0.012 nan 8.300 nan 0.000 0.481 440 L N -0.107 121.192 121.223 0.127 0.000 2.093 440 L HA -0.212 4.128 4.340 0.000 0.000 0.208 440 L C 2.535 179.346 176.870 -0.097 0.000 1.085 440 L CA 1.809 56.634 54.840 -0.025 0.000 0.755 440 L CB -0.737 41.218 42.059 -0.173 0.000 0.904 440 L HN 0.248 nan 8.230 nan 0.000 0.435 441 E N 0.196 120.351 120.200 -0.075 0.000 2.110 441 E HA -0.280 4.071 4.350 0.000 0.000 0.193 441 E C 2.164 178.709 176.600 -0.092 0.000 0.988 441 E CA 1.124 57.480 56.400 -0.073 0.000 0.804 441 E CB 0.017 29.692 29.700 -0.042 0.000 0.745 441 E HN 0.267 nan 8.360 nan 0.000 0.458 442 L N 1.515 122.669 121.223 -0.115 0.000 2.046 442 L HA -0.161 4.179 4.340 0.000 0.000 0.208 442 L C 2.124 178.911 176.870 -0.139 0.000 1.077 442 L CA 2.088 56.857 54.840 -0.119 0.000 0.747 442 L CB -0.530 41.432 42.059 -0.161 0.000 0.896 442 L HN 0.155 nan 8.230 nan 0.000 0.432 443 E N -0.728 119.323 120.200 -0.249 0.000 2.106 443 E HA -0.260 4.091 4.350 0.000 0.000 0.192 443 E C 2.217 178.641 176.600 -0.293 0.000 0.984 443 E CA 0.988 57.184 56.400 -0.340 0.000 0.806 443 E CB -0.027 29.494 29.700 -0.297 0.000 0.750 443 E HN 0.526 nan 8.360 nan 0.000 0.458 444 K N -0.066 120.216 120.400 -0.196 0.000 2.025 444 K HA -0.069 4.251 4.320 0.000 0.000 0.207 444 K C 0.588 177.098 176.600 -0.150 0.000 1.049 444 K CA 1.606 57.791 56.287 -0.170 0.000 0.933 444 K CB 0.111 32.535 32.500 -0.127 0.000 0.714 444 K HN 0.120 nan 8.250 nan 0.000 0.438 445 T N -0.523 113.962 114.554 -0.115 0.000 3.378 445 T HA 0.316 4.666 4.350 0.000 0.000 0.359 445 T C -0.776 173.891 174.700 -0.055 0.000 1.815 445 T CA -0.781 61.268 62.100 -0.084 0.000 1.509 445 T CB 0.570 69.400 68.868 -0.062 0.000 1.049 445 T HN -0.026 nan 8.240 nan 0.000 0.705 446 K N 3.044 123.412 120.400 -0.054 0.000 1.895 446 K HA 0.004 4.324 4.320 0.000 0.000 0.229 446 K C 0.172 176.799 176.600 0.044 0.000 1.161 446 K CA 0.381 56.685 56.287 0.028 0.000 1.288 446 K CB -0.255 32.288 32.500 0.072 0.000 0.962 446 K HN 0.761 nan 8.250 nan 0.000 0.326 447 Q N 2.894 122.714 119.800 0.033 0.000 2.616 447 Q HA 0.240 4.580 4.340 0.000 0.000 0.254 447 Q C -1.850 174.161 176.000 0.018 0.000 0.975 447 Q CA -0.585 55.233 55.803 0.025 0.000 0.976 447 Q CB 0.914 29.656 28.738 0.008 0.000 1.594 447 Q HN 0.356 nan 8.270 nan 0.000 0.425 448 L N 2.044 123.280 121.223 0.022 0.000 2.279 448 L HA 0.750 5.090 4.340 0.000 0.000 0.262 448 L C -0.454 176.429 176.870 0.020 0.000 1.019 448 L CA -1.087 53.764 54.840 0.018 0.000 0.823 448 L CB 2.329 44.399 42.059 0.018 0.000 1.358 448 L HN 0.634 nan 8.230 nan 0.000 0.432 449 R N 0.995 121.507 120.500 0.021 0.000 2.534 449 R HA 0.611 4.951 4.340 0.000 0.000 0.301 449 R C -1.694 174.626 176.300 0.033 0.000 0.961 449 R CA -0.634 55.482 56.100 0.026 0.000 0.871 449 R CB 1.523 31.835 30.300 0.021 0.000 1.170 449 R HN 0.525 nan 8.270 nan 0.000 0.446 450 L N 4.349 125.599 121.223 0.044 0.000 2.301 450 L HA 0.320 4.661 4.340 0.000 0.000 0.278 450 L C -0.907 176.005 176.870 0.070 0.000 1.022 450 L CA -0.627 54.246 54.840 0.055 0.000 0.854 450 L CB 1.546 43.641 42.059 0.060 0.000 1.226 450 L HN 0.470 nan 8.230 nan 0.000 0.429 451 D N 2.342 122.780 120.400 0.063 0.000 2.347 451 D HA 0.259 4.899 4.640 0.000 0.000 0.235 451 D C -0.038 176.312 176.300 0.084 0.000 1.149 451 D CA 0.040 54.081 54.000 0.067 0.000 0.850 451 D CB 1.458 42.288 40.800 0.050 0.000 1.061 451 D HN 0.324 nan 8.370 nan 0.000 0.487 452 T N 1.500 116.118 114.554 0.107 0.000 2.895 452 T HA 0.378 4.729 4.350 0.000 0.000 0.283 452 T C 0.306 175.056 174.700 0.083 0.000 1.014 452 T CA -0.994 61.180 62.100 0.124 0.000 1.037 452 T CB 1.679 70.662 68.868 0.192 0.000 1.006 452 T HN 0.315 nan 8.240 nan 0.000 0.468 453 D N 1.120 121.543 120.400 0.038 0.000 2.530 453 D HA 0.160 4.800 4.640 0.000 0.000 0.282 453 D C 0.145 176.337 176.300 -0.179 0.000 1.204 453 D CA -0.724 53.253 54.000 -0.038 0.000 1.093 453 D CB 0.592 41.363 40.800 -0.048 0.000 1.154 453 D HN 0.453 nan 8.370 nan 0.000 0.593 454 Q N -0.835 118.767 119.800 -0.331 0.000 2.182 454 Q HA 0.235 4.576 4.340 0.000 0.000 0.270 454 Q C -0.126 175.370 176.000 -0.840 0.000 0.861 454 Q CA -0.214 55.094 55.803 -0.825 0.000 1.098 454 Q CB 1.178 29.669 28.738 -0.412 0.000 1.188 454 Q HN 0.258 nan 8.270 nan 0.000 0.464 455 V N 1.742 121.362 119.914 -0.491 0.000 2.743 455 V HA 0.081 4.201 4.120 0.000 0.000 0.356 455 V C -0.405 175.617 176.094 -0.120 0.000 1.594 455 V CA 0.115 62.281 62.300 -0.222 0.000 1.652 455 V CB -1.141 30.631 31.823 -0.085 0.000 1.389 455 V HN 0.242 nan 8.190 nan 0.000 0.514 456 Y N 1.005 121.340 120.300 0.058 0.000 2.296 456 Y HA 0.477 5.028 4.550 0.000 0.000 0.343 456 Y C 1.514 177.531 175.900 0.195 0.000 1.292 456 Y CA -0.079 58.066 58.100 0.075 0.000 1.490 456 Y CB 0.317 38.753 38.460 -0.040 0.000 1.359 456 Y HN 0.401 nan 8.280 nan 0.000 0.599 457 G N 0.051 109.108 108.800 0.427 0.000 3.022 457 G HA2 0.179 4.139 3.960 0.000 0.000 0.157 457 G HA3 0.179 4.139 3.960 0.000 0.000 0.157 457 G C -0.817 174.269 174.900 0.310 0.000 1.468 457 G CA -0.982 44.301 45.100 0.305 0.000 1.058 457 G HN 0.692 nan 8.290 nan 0.000 0.581 458 N N -1.036 117.771 118.700 0.178 0.000 2.445 458 N HA 0.424 5.164 4.740 0.000 0.000 0.264 458 N C -0.660 174.856 175.510 0.010 0.000 1.227 458 N CA -0.313 52.764 53.050 0.044 0.000 0.963 458 N CB 1.494 39.981 38.487 -0.000 0.000 1.188 458 N HN 0.182 nan 8.380 nan 0.000 0.491 459 I N 0.992 121.444 120.570 -0.197 0.000 2.392 459 I HA 0.330 4.501 4.170 0.000 0.000 0.295 459 I C -0.031 175.989 176.117 -0.162 0.000 0.985 459 I CA -0.753 60.386 61.300 -0.270 0.000 1.221 459 I CB 1.549 39.159 38.000 -0.651 0.000 1.366 459 I HN 0.480 nan 8.210 nan 0.000 0.467 460 A N 4.661 127.421 122.820 -0.101 0.000 2.302 460 A HA 0.565 4.885 4.320 0.000 0.000 0.295 460 A C 0.219 177.820 177.584 0.029 0.000 1.235 460 A CA -0.304 51.624 52.037 -0.181 0.000 0.876 460 A CB -0.133 18.582 19.000 -0.475 0.000 1.133 460 A HN 0.748 nan 8.150 nan 0.000 0.533 461 T N -0.053 114.514 114.554 0.021 0.000 2.945 461 T HA 0.543 4.893 4.350 0.000 0.000 0.286 461 T C -0.568 174.238 174.700 0.175 0.000 1.025 461 T CA -0.519 61.663 62.100 0.137 0.000 1.039 461 T CB 1.028 69.951 68.868 0.092 0.000 1.068 461 T HN 0.501 nan 8.240 nan 0.000 0.497 462 Y N 2.328 122.702 120.300 0.122 0.000 2.350 462 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 462 Y C 0.154 176.125 175.900 0.117 0.000 1.006 462 Y CA -1.077 57.061 58.100 0.063 0.000 1.166 462 Y CB 0.771 39.226 38.460 -0.008 0.000 1.168 462 Y HN 0.749 nan 8.280 nan 0.000 0.502 463 N N 6.058 124.493 118.700 -0.443 0.000 2.420 463 N HA 0.034 4.774 4.740 0.000 0.000 0.249 463 N C 0.264 175.486 175.510 -0.480 0.000 1.033 463 N CA 0.175 53.059 53.050 -0.277 0.000 0.944 463 N CB 0.064 38.438 38.487 -0.189 0.000 1.113 463 N HN 0.824 nan 8.380 nan 0.000 0.502 464 F N 1.491 121.295 119.950 -0.244 0.000 2.408 464 F HA -0.118 4.410 4.527 0.000 0.000 0.300 464 F C 1.848 177.602 175.800 -0.076 0.000 1.090 464 F CA 0.746 58.705 58.000 -0.068 0.000 1.427 464 F CB 0.484 39.548 39.000 0.107 0.000 1.070 464 F HN 0.488 nan 8.300 nan 0.000 0.549 465 E N -0.036 120.187 120.200 0.039 0.000 2.086 465 E HA -0.100 4.250 4.350 0.000 0.000 0.190 465 E C 1.383 177.964 176.600 -0.032 0.000 0.975 465 E CA 1.285 57.698 56.400 0.022 0.000 0.813 465 E CB -0.602 29.107 29.700 0.014 0.000 0.768 465 E HN 0.533 nan 8.360 nan 0.000 0.457 466 N N -1.359 117.282 118.700 -0.099 0.000 2.166 466 N HA 0.157 4.897 4.740 0.000 0.000 0.213 466 N C 0.983 176.407 175.510 -0.145 0.000 1.222 466 N CA 0.594 53.590 53.050 -0.091 0.000 0.900 466 N CB 0.832 39.277 38.487 -0.069 0.000 1.055 466 N HN 0.123 nan 8.380 nan 0.000 0.515 467 G N 0.590 109.187 108.800 -0.337 0.000 2.147 467 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 467 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 467 G C -0.272 174.437 174.900 -0.319 0.000 1.005 467 G CA 0.121 44.928 45.100 -0.489 0.000 0.713 467 G HN 0.620 nan 8.290 nan 0.000 0.515 468 R N 0.134 120.454 120.500 -0.300 0.000 2.265 468 R HA 0.494 4.834 4.340 0.000 0.000 0.314 468 R C 0.191 176.426 176.300 -0.108 0.000 1.053 468 R CA -0.539 55.480 56.100 -0.135 0.000 0.931 468 R CB 0.805 31.047 30.300 -0.096 0.000 1.024 468 R HN 0.067 nan 8.270 nan 0.000 0.457 469 V N 6.109 126.023 119.914 -0.001 0.000 2.372 469 V HA 0.291 4.411 4.120 0.000 0.000 0.261 469 V C 0.462 176.526 176.094 -0.049 0.000 1.055 469 V CA -0.126 62.191 62.300 0.028 0.000 0.930 469 V CB 0.599 32.475 31.823 0.088 0.000 1.031 469 V HN 0.708 nan 8.190 nan 0.000 0.479 470 R N 3.222 123.676 120.500 -0.077 0.000 2.740 470 R HA 0.630 4.970 4.340 0.000 0.000 0.282 470 R C -1.124 175.075 176.300 -0.168 0.000 0.969 470 R CA -0.780 55.252 56.100 -0.115 0.000 0.918 470 R CB 2.237 32.491 30.300 -0.076 0.000 1.175 470 R HN 0.471 nan 8.270 nan 0.000 0.464 471 V N 3.885 123.670 119.914 -0.215 0.000 2.364 471 V HA -0.007 4.113 4.120 0.000 0.000 0.252 471 V C 0.031 176.049 176.094 -0.126 0.000 1.075 471 V CA -0.062 62.100 62.300 -0.229 0.000 1.033 471 V CB 0.244 31.933 31.823 -0.224 0.000 1.116 471 V HN 0.669 nan 8.190 nan 0.000 0.488 472 D N 3.918 124.249 120.400 -0.115 0.000 2.425 472 D HA 0.055 4.695 4.640 0.000 0.000 0.247 472 D C 1.467 177.718 176.300 -0.083 0.000 1.147 472 D CA 0.411 54.358 54.000 -0.089 0.000 0.879 472 D CB 1.578 42.325 40.800 -0.088 0.000 1.179 472 D HN 0.609 nan 8.370 nan 0.000 0.456 473 T N 0.229 114.745 114.554 -0.063 0.000 3.088 473 T HA 0.132 4.482 4.350 0.000 0.000 0.259 473 T C 1.790 176.456 174.700 -0.057 0.000 1.122 473 T CA 0.340 62.411 62.100 -0.049 0.000 1.095 473 T CB 0.013 68.861 68.868 -0.033 0.000 0.930 473 T HN 0.376 nan 8.240 nan 0.000 0.508 474 G N 1.464 110.221 108.800 -0.072 0.000 2.394 474 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 474 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 474 G C 0.743 175.581 174.900 -0.105 0.000 1.176 474 G CA -0.078 44.972 45.100 -0.082 0.000 0.786 474 G HN 0.518 nan 8.290 nan 0.000 0.533 475 S N 1.312 116.931 115.700 -0.135 0.000 2.448 475 S HA 0.324 4.794 4.470 0.000 0.000 0.279 475 S C -0.307 174.176 174.600 -0.195 0.000 1.195 475 S CA -0.519 57.567 58.200 -0.191 0.000 1.051 475 S CB 0.728 63.777 63.200 -0.253 0.000 0.948 475 S HN 0.441 nan 8.310 nan 0.000 0.493 476 N N 1.981 120.587 118.700 -0.156 0.000 2.284 476 N HA 0.187 4.927 4.740 0.000 0.000 0.300 476 N C 0.171 175.658 175.510 -0.038 0.000 1.047 476 N CA -0.689 52.311 53.050 -0.082 0.000 0.821 476 N CB 0.874 39.361 38.487 -0.001 0.000 1.337 476 N HN 0.634 nan 8.380 nan 0.000 0.482 477 W N 1.796 123.141 121.300 0.076 0.000 2.387 477 W HA -0.066 4.594 4.660 0.000 0.000 0.272 477 W C 2.019 178.590 176.519 0.087 0.000 1.224 477 W CA 0.412 57.828 57.345 0.118 0.000 1.210 477 W CB 0.320 29.923 29.460 0.238 0.000 1.125 477 W HN 0.511 nan 8.180 nan 0.000 0.572 478 S N -0.340 115.518 115.700 0.262 0.000 2.496 478 S HA -0.082 4.388 4.470 0.000 0.000 0.224 478 S C 1.255 175.912 174.600 0.095 0.000 0.996 478 S CA 0.713 59.002 58.200 0.149 0.000 0.927 478 S CB -0.114 63.137 63.200 0.086 0.000 0.774 478 S HN 0.363 nan 8.310 nan 0.000 0.524 479 E N 0.285 120.528 120.200 0.071 0.000 2.285 479 E HA 0.004 4.354 4.350 0.000 0.000 0.194 479 E C 1.529 178.152 176.600 0.038 0.000 0.997 479 E CA 0.609 57.026 56.400 0.027 0.000 0.845 479 E CB 0.154 29.844 29.700 -0.018 0.000 0.782 479 E HN 0.250 nan 8.360 nan 0.000 0.491 480 V N 0.478 120.443 119.914 0.085 0.000 2.690 480 V HA -0.070 4.050 4.120 0.000 0.000 0.240 480 V C 2.026 178.203 176.094 0.140 0.000 1.078 480 V CA 0.444 62.805 62.300 0.102 0.000 1.102 480 V CB -0.073 31.812 31.823 0.105 0.000 0.800 480 V HN 0.176 nan 8.190 nan 0.000 0.479 481 L N 0.490 121.839 121.223 0.210 0.000 1.997 481 L HA -0.200 4.141 4.340 0.000 0.000 0.216 481 L C -0.101 176.795 176.870 0.044 0.000 1.074 481 L CA 2.271 57.196 54.840 0.142 0.000 0.763 481 L CB -1.885 40.279 42.059 0.175 0.000 0.890 481 L HN 0.339 nan 8.230 nan 0.000 0.434 482 P HA -0.208 nan 4.420 nan 0.000 0.216 482 P C 1.481 178.790 177.300 0.014 0.000 1.157 482 P CA 1.301 64.415 63.100 0.023 0.000 0.880 482 P CB -0.076 31.640 31.700 0.027 0.000 0.791 483 Q N -0.596 119.219 119.800 0.024 0.000 2.061 483 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 483 Q C 2.363 178.370 176.000 0.011 0.000 0.984 483 Q CA 1.387 57.203 55.803 0.022 0.000 0.846 483 Q CB -1.242 27.516 28.738 0.034 0.000 0.902 483 Q HN 0.359 nan 8.270 nan 0.000 0.421 484 I N 1.172 121.743 120.570 0.002 0.000 2.118 484 I HA -0.356 3.814 4.170 0.000 0.000 0.241 484 I C 2.431 178.503 176.117 -0.075 0.000 1.070 484 I CA 1.579 62.853 61.300 -0.044 0.000 1.327 484 I CB -0.450 37.475 38.000 -0.125 0.000 1.034 484 I HN 0.298 nan 8.210 nan 0.000 0.405 485 Q N 0.128 119.877 119.800 -0.085 0.000 2.291 485 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 485 Q C 1.719 177.708 176.000 -0.019 0.000 0.976 485 Q CA 0.967 56.731 55.803 -0.064 0.000 0.875 485 Q CB -0.019 28.694 28.738 -0.042 0.000 0.927 485 Q HN 0.480 nan 8.270 nan 0.000 0.450 486 E N -0.311 119.885 120.200 -0.007 0.000 2.447 486 E HA -0.020 4.330 4.350 0.000 0.000 0.195 486 E C 1.250 177.858 176.600 0.013 0.000 1.028 486 E CA 0.889 57.293 56.400 0.008 0.000 0.876 486 E CB 0.762 30.468 29.700 0.011 0.000 0.885 486 E HN 0.372 nan 8.360 nan 0.000 0.500 487 T N -1.802 112.759 114.554 0.011 0.000 3.231 487 T HA 0.140 4.490 4.350 0.000 0.000 0.292 487 T C 0.355 175.069 174.700 0.022 0.000 1.001 487 T CA -0.290 61.823 62.100 0.021 0.000 0.920 487 T CB 0.041 68.926 68.868 0.028 0.000 1.140 487 T HN -0.009 nan 8.240 nan 0.000 0.525 488 T N -0.618 113.945 114.554 0.015 0.000 2.906 488 T HA 0.811 5.161 4.350 0.000 0.000 0.295 488 T C -0.475 174.243 174.700 0.029 0.000 1.061 488 T CA -0.752 61.360 62.100 0.020 0.000 1.000 488 T CB 1.751 70.623 68.868 0.007 0.000 1.103 488 T HN 0.389 nan 8.240 nan 0.000 0.486 489 A N 2.327 125.170 122.820 0.039 0.000 2.276 489 A HA 0.619 4.939 4.320 0.000 0.000 0.300 489 A C 0.471 178.093 177.584 0.062 0.000 1.235 489 A CA -0.786 51.284 52.037 0.055 0.000 0.867 489 A CB 0.252 19.288 19.000 0.060 0.000 1.137 489 A HN 0.843 nan 8.150 nan 0.000 0.527 490 R N 3.221 123.762 120.500 0.069 0.000 2.265 490 R HA 0.515 4.856 4.340 0.000 0.000 0.314 490 R C -1.291 175.061 176.300 0.086 0.000 1.053 490 R CA -0.078 56.067 56.100 0.075 0.000 0.931 490 R CB 0.264 30.599 30.300 0.059 0.000 1.024 490 R HN 0.709 nan 8.270 nan 0.000 0.457 491 I N 6.584 127.232 120.570 0.130 0.000 2.466 491 I HA 0.349 4.519 4.170 0.000 0.000 0.289 491 I C -0.305 175.955 176.117 0.238 0.000 1.026 491 I CA -0.771 60.631 61.300 0.170 0.000 1.078 491 I CB 2.050 40.227 38.000 0.295 0.000 1.249 491 I HN 0.471 nan 8.210 nan 0.000 0.429 492 I N 5.967 126.550 120.570 0.021 0.000 2.404 492 I HA 0.447 4.617 4.170 0.000 0.000 0.293 492 I C -1.088 174.927 176.117 -0.169 0.000 0.992 492 I CA -0.662 60.610 61.300 -0.047 0.000 1.149 492 I CB 1.848 39.728 38.000 -0.201 0.000 1.315 492 I HN 0.379 nan 8.210 nan 0.000 0.446 493 F N 6.697 126.352 119.950 -0.492 0.000 2.573 493 F HA 0.390 4.918 4.527 0.000 0.000 0.316 493 F C -0.556 174.960 175.800 -0.474 0.000 1.148 493 F CA -1.080 56.488 58.000 -0.720 0.000 0.940 493 F CB 1.446 39.523 39.000 -1.539 0.000 1.214 493 F HN 0.521 nan 8.300 nan 0.000 0.448 494 N N 3.052 121.198 118.700 -0.923 0.000 2.761 494 N HA 0.246 4.987 4.740 0.000 0.000 0.317 494 N C 0.653 175.640 175.510 -0.873 0.000 1.546 494 N CA -0.044 52.583 53.050 -0.706 0.000 1.015 494 N CB 0.504 38.770 38.487 -0.369 0.000 1.343 494 N HN 0.714 nan 8.380 nan 0.000 0.504 495 G N 0.309 108.137 108.800 -1.621 0.000 2.539 495 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 495 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 495 G C 1.318 175.938 174.900 -0.468 0.000 1.141 495 G CA 0.072 44.492 45.100 -1.134 0.000 0.806 495 G HN 0.410 nan 8.290 nan 0.000 0.533 496 K N -0.124 120.041 120.400 -0.390 0.000 1.980 496 K HA -0.034 4.286 4.320 0.000 0.000 0.208 496 K C 0.544 177.115 176.600 -0.048 0.000 1.043 496 K CA 1.502 57.757 56.287 -0.053 0.000 0.938 496 K CB 0.179 32.681 32.500 0.003 0.000 0.724 496 K HN 0.040 nan 8.250 nan 0.000 0.438 497 D N -0.977 119.360 120.400 -0.105 0.000 2.636 497 D HA 0.184 4.824 4.640 0.000 0.000 0.270 497 D C -0.116 176.102 176.300 -0.137 0.000 1.430 497 D CA -0.043 53.907 54.000 -0.083 0.000 0.796 497 D CB 0.810 41.586 40.800 -0.041 0.000 1.117 497 D HN 0.237 nan 8.370 nan 0.000 0.480 498 L N -1.131 119.973 121.223 -0.199 0.000 5.081 498 L HA -0.317 4.023 4.340 0.000 0.000 0.423 498 L C -0.137 176.631 176.870 -0.171 0.000 1.019 498 L CA 0.758 55.462 54.840 -0.227 0.000 1.223 498 L CB -1.813 40.057 42.059 -0.314 0.000 1.940 498 L HN 0.064 nan 8.230 nan 0.000 0.675 499 N N 0.939 119.551 118.700 -0.146 0.000 2.518 499 N HA 0.468 5.209 4.740 0.000 0.000 0.266 499 N C -0.116 175.307 175.510 -0.145 0.000 1.196 499 N CA -0.275 52.708 53.050 -0.112 0.000 0.947 499 N CB 0.490 38.936 38.487 -0.068 0.000 1.098 499 N HN 0.153 nan 8.380 nan 0.000 0.450 500 L N 2.064 123.213 121.223 -0.122 0.000 2.407 500 L HA 0.196 4.536 4.340 0.000 0.000 0.282 500 L C -0.610 176.204 176.870 -0.093 0.000 1.110 500 L CA -0.579 54.182 54.840 -0.132 0.000 0.863 500 L CB -0.055 41.939 42.059 -0.109 0.000 1.207 500 L HN 0.245 nan 8.230 nan 0.000 0.454 501 V N 3.253 123.124 119.914 -0.071 0.000 2.407 501 V HA 0.251 4.371 4.120 0.000 0.000 0.278 501 V C 0.194 176.372 176.094 0.139 0.000 1.037 501 V CA -0.683 61.644 62.300 0.045 0.000 0.900 501 V CB 1.550 33.454 31.823 0.136 0.000 0.983 501 V HN 0.717 nan 8.190 nan 0.000 0.459 502 E N 5.571 125.827 120.200 0.093 0.000 2.151 502 E HA 0.556 4.907 4.350 0.000 0.000 0.275 502 E C -0.917 175.748 176.600 0.109 0.000 0.936 502 E CA -0.862 55.604 56.400 0.110 0.000 0.777 502 E CB 1.085 30.805 29.700 0.034 0.000 1.108 502 E HN 0.521 nan 8.360 nan 0.000 0.401 503 R N 3.317 123.902 120.500 0.142 0.000 2.795 503 R HA 0.514 4.855 4.340 0.000 0.000 0.275 503 R C -0.701 175.645 176.300 0.077 0.000 0.981 503 R CA -0.856 55.233 56.100 -0.018 0.000 0.917 503 R CB 1.887 31.910 30.300 -0.461 0.000 1.202 503 R HN 0.619 nan 8.270 nan 0.000 0.469 504 R N 1.559 122.137 120.500 0.130 0.000 2.480 504 R HA 0.537 4.878 4.340 0.000 0.000 0.306 504 R C -0.522 175.811 176.300 0.055 0.000 0.958 504 R CA -0.794 55.372 56.100 0.109 0.000 0.861 504 R CB 1.542 31.910 30.300 0.114 0.000 1.171 504 R HN 0.348 nan 8.270 nan 0.000 0.445 505 I N 1.686 122.272 120.570 0.026 0.000 2.530 505 I HA 0.365 4.535 4.170 0.000 0.000 0.297 505 I C 0.247 176.382 176.117 0.030 0.000 1.011 505 I CA -0.638 60.668 61.300 0.011 0.000 1.107 505 I CB 1.999 39.985 38.000 -0.024 0.000 1.285 505 I HN 0.583 nan 8.210 nan 0.000 0.436 506 A N 4.339 127.184 122.820 0.042 0.000 2.444 506 A HA 0.716 5.036 4.320 0.000 0.000 0.273 506 A C 0.099 177.707 177.584 0.040 0.000 1.136 506 A CA -0.002 52.064 52.037 0.049 0.000 0.799 506 A CB -0.410 18.631 19.000 0.068 0.000 1.081 506 A HN 0.873 nan 8.150 nan 0.000 0.509 507 A N 2.807 125.648 122.820 0.036 0.000 2.380 507 A HA 0.658 4.978 4.320 0.000 0.000 0.315 507 A C -0.223 177.378 177.584 0.029 0.000 1.101 507 A CA -0.562 51.493 52.037 0.030 0.000 0.771 507 A CB 1.061 20.078 19.000 0.028 0.000 1.287 507 A HN 0.987 nan 8.150 nan 0.000 0.436 508 V N 2.423 122.352 119.914 0.025 0.000 2.585 508 V HA 0.083 4.203 4.120 0.000 0.000 0.296 508 V C 0.366 176.472 176.094 0.020 0.000 1.035 508 V CA -0.145 62.169 62.300 0.023 0.000 1.084 508 V CB 0.748 32.582 31.823 0.019 0.000 0.953 508 V HN 0.817 nan 8.190 nan 0.000 0.483 509 N N 6.759 125.471 118.700 0.020 0.000 2.609 509 N HA 0.319 5.060 4.740 0.000 0.000 0.234 509 N C -1.743 173.776 175.510 0.014 0.000 1.001 509 N CA -2.238 50.822 53.050 0.017 0.000 0.926 509 N CB 1.784 40.282 38.487 0.019 0.000 1.130 509 N HN 0.197 nan 8.380 nan 0.000 0.510 510 P HA -0.203 nan 4.420 nan 0.000 0.219 510 P C 0.777 178.083 177.300 0.009 0.000 1.161 510 P CA 1.735 64.840 63.100 0.009 0.000 0.909 510 P CB 0.078 31.781 31.700 0.005 0.000 0.793 511 S N -2.823 112.882 115.700 0.009 0.000 2.701 511 S HA 0.028 4.498 4.470 0.000 0.000 0.220 511 S C 0.469 175.075 174.600 0.010 0.000 0.954 511 S CA -0.065 58.140 58.200 0.009 0.000 0.936 511 S CB -0.647 62.558 63.200 0.008 0.000 0.777 511 S HN 0.079 nan 8.310 nan 0.000 0.518 512 D N 1.250 121.657 120.400 0.013 0.000 2.473 512 D HA 0.318 4.958 4.640 0.000 0.000 0.253 512 D C -2.295 174.015 176.300 0.016 0.000 1.233 512 D CA -2.074 51.935 54.000 0.015 0.000 0.908 512 D CB 2.214 43.024 40.800 0.017 0.000 1.170 512 D HN -0.129 nan 8.370 nan 0.000 0.558 513 P HA -0.197 nan 4.420 nan 0.000 0.214 513 P C 1.713 179.025 177.300 0.021 0.000 1.172 513 P CA 0.627 63.737 63.100 0.016 0.000 0.925 513 P CB 0.277 31.985 31.700 0.014 0.000 0.793 514 L N -0.181 121.056 121.223 0.022 0.000 2.081 514 L HA -0.188 4.152 4.340 0.000 0.000 0.212 514 L C 1.797 178.686 176.870 0.032 0.000 1.080 514 L CA 2.053 56.910 54.840 0.028 0.000 0.754 514 L CB -1.163 40.913 42.059 0.029 0.000 0.893 514 L HN -0.079 nan 8.230 nan 0.000 0.433 515 E N -1.299 118.918 120.200 0.029 0.000 2.435 515 E HA -0.009 4.341 4.350 0.000 0.000 0.195 515 E C 1.880 178.497 176.600 0.030 0.000 1.029 515 E CA 0.974 57.392 56.400 0.031 0.000 0.865 515 E CB -0.195 29.522 29.700 0.028 0.000 0.833 515 E HN 0.517 nan 8.360 nan 0.000 0.510 516 T N 0.169 114.739 114.554 0.026 0.000 3.081 516 T HA -0.002 4.349 4.350 0.000 0.000 0.255 516 T C 1.675 176.392 174.700 0.028 0.000 1.113 516 T CA 0.673 62.787 62.100 0.024 0.000 1.082 516 T CB 0.051 68.930 68.868 0.019 0.000 0.939 516 T HN 0.086 nan 8.240 nan 0.000 0.506 517 T N 1.840 116.413 114.554 0.032 0.000 3.007 517 T HA 0.045 4.395 4.350 0.000 0.000 0.270 517 T C 0.822 175.549 174.700 0.044 0.000 1.107 517 T CA 0.746 62.869 62.100 0.037 0.000 1.118 517 T CB -0.022 68.869 68.868 0.038 0.000 0.889 517 T HN 0.377 nan 8.240 nan 0.000 0.506 518 K N 1.869 122.295 120.400 0.045 0.000 2.237 518 K HA 0.277 4.597 4.320 0.000 0.000 0.270 518 K C -2.635 173.994 176.600 0.048 0.000 1.015 518 K CA -1.884 54.434 56.287 0.052 0.000 0.949 518 K CB 0.249 32.780 32.500 0.052 0.000 0.976 518 K HN -0.040 nan 8.250 nan 0.000 0.472 519 P HA -0.071 nan 4.420 nan 0.000 0.267 519 P C -0.990 176.331 177.300 0.035 0.000 1.200 519 P CA 0.160 63.289 63.100 0.048 0.000 0.772 519 P CB 0.408 32.144 31.700 0.060 0.000 0.855 520 D N 2.149 122.563 120.400 0.023 0.000 2.390 520 D HA 0.162 4.802 4.640 0.000 0.000 0.249 520 D C 0.047 176.353 176.300 0.009 0.000 1.144 520 D CA 0.531 54.539 54.000 0.014 0.000 0.880 520 D CB 0.386 41.190 40.800 0.007 0.000 1.182 520 D HN 0.184 nan 8.370 nan 0.000 0.451 521 M N 2.033 121.637 119.600 0.006 0.000 2.243 521 M HA 0.209 4.689 4.480 0.000 0.000 0.324 521 M C -0.612 175.683 176.300 -0.009 0.000 1.031 521 M CA -0.488 54.812 55.300 -0.001 0.000 0.949 521 M CB 1.644 34.247 32.600 0.005 0.000 1.615 521 M HN 0.258 nan 8.290 nan 0.000 0.430 522 T N 2.206 116.748 114.554 -0.019 0.000 2.902 522 T HA 0.373 4.723 4.350 0.000 0.000 0.283 522 T C 0.852 175.537 174.700 -0.026 0.000 1.009 522 T CA -0.935 61.150 62.100 -0.025 0.000 1.051 522 T CB 1.116 69.964 68.868 -0.033 0.000 0.999 522 T HN 0.778 nan 8.240 nan 0.000 0.474 523 L N 1.774 122.983 121.223 -0.023 0.000 2.051 523 L HA -0.094 4.246 4.340 0.000 0.000 0.214 523 L C 2.530 179.375 176.870 -0.041 0.000 1.076 523 L CA 2.072 56.906 54.840 -0.009 0.000 0.758 523 L CB -0.747 41.312 42.059 0.000 0.000 0.890 523 L HN 0.931 nan 8.230 nan 0.000 0.433 524 K N -0.971 119.393 120.400 -0.060 0.000 2.057 524 K HA -0.237 4.083 4.320 0.000 0.000 0.206 524 K C 2.093 178.654 176.600 -0.065 0.000 1.050 524 K CA 1.583 57.821 56.287 -0.080 0.000 0.935 524 K CB -0.094 32.368 32.500 -0.064 0.000 0.715 524 K HN 0.313 nan 8.250 nan 0.000 0.439 525 E N 0.288 120.457 120.200 -0.052 0.000 2.208 525 E HA -0.029 4.321 4.350 0.000 0.000 0.193 525 E C 1.535 178.097 176.600 -0.064 0.000 0.988 525 E CA 1.081 57.448 56.400 -0.054 0.000 0.828 525 E CB -0.039 29.628 29.700 -0.055 0.000 0.763 525 E HN 0.415 nan 8.360 nan 0.000 0.478 526 A N 0.160 122.949 122.820 -0.053 0.000 1.877 526 A HA -0.138 4.182 4.320 0.000 0.000 0.216 526 A C 1.928 179.501 177.584 -0.018 0.000 1.186 526 A CA 1.215 53.221 52.037 -0.051 0.000 0.620 526 A CB -0.631 18.359 19.000 -0.017 0.000 0.822 526 A HN 0.296 nan 8.150 nan 0.000 0.443 527 L N -0.070 121.152 121.223 -0.001 0.000 2.187 527 L HA -0.148 4.192 4.340 0.000 0.000 0.213 527 L C 2.285 179.313 176.870 0.262 0.000 1.100 527 L CA 1.847 56.742 54.840 0.092 0.000 0.765 527 L CB -0.621 41.227 42.059 -0.352 0.000 0.904 527 L HN 0.383 nan 8.230 nan 0.000 0.437 528 K N -0.425 120.039 120.400 0.107 0.000 2.116 528 K HA -0.000 4.320 4.320 0.000 0.000 0.203 528 K C 1.886 178.499 176.600 0.022 0.000 1.052 528 K CA 1.469 57.821 56.287 0.107 0.000 0.952 528 K CB -0.074 32.448 32.500 0.037 0.000 0.729 528 K HN 0.434 nan 8.250 nan 0.000 0.446 529 I N -3.441 117.084 120.570 -0.075 0.000 3.603 529 I HA 0.194 4.364 4.170 0.000 0.000 0.297 529 I C 1.861 177.861 176.117 -0.194 0.000 1.269 529 I CA 0.388 61.580 61.300 -0.181 0.000 1.361 529 I CB 0.299 38.050 38.000 -0.415 0.000 1.063 529 I HN -0.125 nan 8.210 nan 0.000 0.448 530 A N 0.818 123.517 122.820 -0.201 0.000 1.963 530 A HA 0.315 4.635 4.320 0.000 0.000 0.207 530 A C 1.580 178.840 177.584 -0.540 0.000 1.243 530 A CA 0.585 52.363 52.037 -0.431 0.000 0.728 530 A CB -0.440 18.200 19.000 -0.600 0.000 0.895 530 A HN 0.404 nan 8.150 nan 0.000 0.467 531 F N -1.565 118.404 119.950 0.032 0.000 2.712 531 F HA 0.423 4.950 4.527 0.000 0.000 0.297 531 F C 1.680 177.525 175.800 0.075 0.000 1.114 531 F CA 0.502 58.532 58.000 0.049 0.000 1.305 531 F CB 0.815 39.785 39.000 -0.050 0.000 1.086 531 F HN 0.356 nan 8.300 nan 0.000 0.599 532 G N 0.091 109.001 108.800 0.183 0.000 2.148 532 G HA2 -0.216 3.745 3.960 0.000 0.000 0.157 532 G HA3 -0.216 3.745 3.960 0.000 0.000 0.157 532 G C 0.046 174.946 174.900 0.001 0.000 1.012 532 G CA -0.854 44.283 45.100 0.062 0.000 0.677 532 G HN 0.074 nan 8.290 nan 0.000 0.506 533 F N 1.810 121.819 119.950 0.098 0.000 2.545 533 F HA 0.435 4.963 4.527 0.000 0.000 0.348 533 F C 1.065 176.875 175.800 0.017 0.000 1.163 533 F CA 0.945 58.981 58.000 0.061 0.000 1.331 533 F CB 0.650 39.657 39.000 0.010 0.000 1.138 533 F HN 0.469 nan 8.300 nan 0.000 0.602 534 N N -0.251 118.574 118.700 0.208 0.000 2.732 534 N HA 0.311 5.051 4.740 0.000 0.000 0.259 534 N C -1.950 173.631 175.510 0.119 0.000 1.402 534 N CA -1.199 51.921 53.050 0.117 0.000 0.829 534 N CB 1.123 39.641 38.487 0.051 0.000 1.495 534 N HN 0.527 nan 8.380 nan 0.000 0.511 535 E N -0.295 119.953 120.200 0.080 0.000 2.969 535 E HA 0.301 4.652 4.350 0.000 0.000 0.213 535 E C -1.980 174.654 176.600 0.057 0.000 1.107 535 E CA -1.519 54.925 56.400 0.074 0.000 1.007 535 E CB 1.143 30.878 29.700 0.059 0.000 1.326 535 E HN 0.451 nan 8.360 nan 0.000 0.432 536 P HA -0.132 nan 4.420 nan 0.000 0.217 536 P C 0.007 177.333 177.300 0.042 0.000 1.150 536 P CA 1.132 64.258 63.100 0.044 0.000 0.832 536 P CB 0.206 31.931 31.700 0.042 0.000 0.787 537 N N -1.855 116.875 118.700 0.050 0.000 2.416 537 N HA 0.285 5.025 4.740 0.000 0.000 0.267 537 N C 0.759 176.297 175.510 0.046 0.000 1.294 537 N CA 0.368 53.444 53.050 0.045 0.000 0.891 537 N CB 0.616 39.130 38.487 0.046 0.000 1.238 537 N HN 0.019 nan 8.380 nan 0.000 0.508 538 G N 1.074 109.902 108.800 0.046 0.000 2.328 538 G HA2 -0.337 3.624 3.960 0.000 0.000 0.256 538 G HA3 -0.337 3.624 3.960 0.000 0.000 0.256 538 G C -0.035 174.898 174.900 0.056 0.000 1.014 538 G CA 0.072 45.199 45.100 0.045 0.000 0.620 538 G HN 0.450 nan 8.290 nan 0.000 0.530 539 N N 0.691 119.432 118.700 0.068 0.000 2.422 539 N HA 0.523 5.263 4.740 0.000 0.000 0.264 539 N C -0.038 175.540 175.510 0.113 0.000 1.063 539 N CA -0.719 52.384 53.050 0.089 0.000 0.959 539 N CB 1.478 40.020 38.487 0.092 0.000 1.087 539 N HN 0.284 nan 8.380 nan 0.000 0.483 540 L N 2.848 124.144 121.223 0.122 0.000 2.461 540 L HA 0.131 4.471 4.340 0.000 0.000 0.272 540 L C -0.060 176.961 176.870 0.253 0.000 1.197 540 L CA 0.671 55.603 54.840 0.153 0.000 0.836 540 L CB 0.170 42.278 42.059 0.081 0.000 1.105 540 L HN 0.714 nan 8.230 nan 0.000 0.477 541 Q N 2.695 122.723 119.800 0.380 0.000 2.647 541 Q HA 0.186 4.526 4.340 0.000 0.000 0.283 541 Q C -1.244 175.078 176.000 0.537 0.000 0.943 541 Q CA -0.817 55.277 55.803 0.485 0.000 0.813 541 Q CB 0.697 29.612 28.738 0.295 0.000 1.477 541 Q HN 0.523 nan 8.270 nan 0.000 0.393 542 Y N 1.622 122.088 120.300 0.277 0.000 3.173 542 Y HA 0.222 4.773 4.550 0.000 0.000 0.210 542 Y C 0.209 176.110 175.900 0.001 0.000 0.894 542 Y CA 0.712 58.699 58.100 -0.188 0.000 0.986 542 Y CB 0.589 38.922 38.460 -0.212 0.000 1.094 542 Y HN 0.678 nan 8.280 nan 0.000 0.463 543 Q N 0.741 120.490 119.800 -0.084 0.000 2.771 543 Q HA 0.297 4.637 4.340 0.000 0.000 0.239 543 Q C 0.199 176.249 176.000 0.085 0.000 1.231 543 Q CA 0.308 56.040 55.803 -0.119 0.000 1.056 543 Q CB 0.377 29.014 28.738 -0.169 0.000 1.284 543 Q HN 0.973 nan 8.270 nan 0.000 0.558 544 G N 2.027 110.882 108.800 0.091 0.000 2.179 544 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 544 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 544 G C 0.021 175.017 174.900 0.161 0.000 0.977 544 G CA -0.110 45.054 45.100 0.106 0.000 0.641 544 G HN 0.397 nan 8.290 nan 0.000 0.533 545 K N 1.143 121.705 120.400 0.269 0.000 2.293 545 K HA 0.307 4.627 4.320 0.000 0.000 0.267 545 K C -0.408 176.454 176.600 0.436 0.000 1.010 545 K CA -0.770 55.713 56.287 0.327 0.000 0.875 545 K CB 1.364 34.128 32.500 0.440 0.000 1.106 545 K HN 0.259 nan 8.250 nan 0.000 0.450 546 D N 2.586 123.167 120.400 0.303 0.000 2.400 546 D HA -0.066 4.574 4.640 0.000 0.000 0.238 546 D C 1.061 177.654 176.300 0.488 0.000 1.157 546 D CA -0.095 54.100 54.000 0.325 0.000 0.889 546 D CB 0.934 41.856 40.800 0.203 0.000 1.199 546 D HN 0.368 nan 8.370 nan 0.000 0.436 547 I N 2.900 123.762 120.570 0.486 0.000 2.657 547 I HA -0.250 3.921 4.170 0.000 0.000 0.261 547 I C 2.226 178.774 176.117 0.717 0.000 1.212 547 I CA 1.727 63.370 61.300 0.573 0.000 1.453 547 I CB -0.562 37.617 38.000 0.298 0.000 1.092 547 I HN 0.558 nan 8.210 nan 0.000 0.452 548 T N -2.859 111.989 114.554 0.491 0.000 2.995 548 T HA -0.067 4.283 4.350 0.000 0.000 0.269 548 T C 1.430 176.236 174.700 0.176 0.000 1.091 548 T CA 0.940 63.196 62.100 0.261 0.000 1.128 548 T CB -0.575 68.294 68.868 0.001 0.000 0.891 548 T HN 0.508 nan 8.240 nan 0.000 0.492 549 E N 0.240 120.520 120.200 0.133 0.000 2.494 549 E HA 0.232 4.582 4.350 0.000 0.000 0.193 549 E C -0.628 175.754 176.600 -0.362 0.000 1.074 549 E CA -0.013 56.295 56.400 -0.153 0.000 0.867 549 E CB -0.090 29.439 29.700 -0.284 0.000 0.924 549 E HN 0.561 nan 8.360 nan 0.000 0.502 550 F N -0.069 120.032 119.950 0.252 0.000 2.618 550 F HA 0.387 4.915 4.527 0.000 0.000 0.332 550 F C -0.047 175.891 175.800 0.229 0.000 1.061 550 F CA -1.368 56.751 58.000 0.197 0.000 0.974 550 F CB 1.509 40.598 39.000 0.150 0.000 1.310 550 F HN -0.290 nan 8.300 nan 0.000 0.491 551 D N 0.339 120.915 120.400 0.293 0.000 2.629 551 D HA 0.405 5.045 4.640 0.000 0.000 0.250 551 D C -1.436 174.875 176.300 0.019 0.000 1.126 551 D CA -0.334 53.817 54.000 0.253 0.000 0.852 551 D CB 0.944 41.862 40.800 0.197 0.000 1.335 551 D HN 0.119 nan 8.370 nan 0.000 0.518 552 F N 2.409 122.363 119.950 0.008 0.000 2.410 552 F HA 0.414 4.941 4.527 0.000 0.000 0.348 552 F C 0.966 176.523 175.800 -0.406 0.000 1.106 552 F CA -0.351 57.492 58.000 -0.261 0.000 1.163 552 F CB 0.860 39.754 39.000 -0.176 0.000 1.129 552 F HN 0.124 nan 8.300 nan 0.000 0.516 553 N N 3.432 121.796 118.700 -0.560 0.000 2.225 553 N HA 0.544 5.285 4.740 0.000 0.000 0.298 553 N C -1.565 173.514 175.510 -0.718 0.000 1.076 553 N CA -0.513 52.265 53.050 -0.454 0.000 0.792 553 N CB 2.373 40.758 38.487 -0.170 0.000 1.498 553 N HN 0.293 nan 8.380 nan 0.000 0.474 554 F N -0.228 119.773 119.950 0.083 0.000 2.603 554 F HA 0.273 4.800 4.527 0.000 0.000 0.317 554 F C 0.336 176.170 175.800 0.057 0.000 1.066 554 F CA -1.100 56.943 58.000 0.071 0.000 0.941 554 F CB 1.015 40.053 39.000 0.063 0.000 1.291 554 F HN 0.375 nan 8.300 nan 0.000 0.472 555 D N -0.146 120.398 120.400 0.240 0.000 2.398 555 D HA 0.096 4.737 4.640 0.000 0.000 0.247 555 D C 0.705 177.086 176.300 0.135 0.000 1.227 555 D CA -0.333 53.756 54.000 0.148 0.000 0.980 555 D CB 0.484 41.351 40.800 0.112 0.000 1.106 555 D HN 0.651 nan 8.370 nan 0.000 0.493 556 Q N -0.582 119.269 119.800 0.086 0.000 2.077 556 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 556 Q C 1.972 177.999 176.000 0.046 0.000 0.989 556 Q CA 1.849 57.689 55.803 0.061 0.000 0.853 556 Q CB -0.171 28.592 28.738 0.042 0.000 0.907 556 Q HN 0.493 nan 8.270 nan 0.000 0.418 557 Q N -0.209 119.619 119.800 0.046 0.000 1.985 557 Q HA -0.166 4.175 4.340 0.000 0.000 0.207 557 Q C 2.195 178.206 176.000 0.017 0.000 0.996 557 Q CA 2.294 58.115 55.803 0.030 0.000 0.851 557 Q CB -0.759 28.001 28.738 0.036 0.000 0.921 557 Q HN 0.315 nan 8.270 nan 0.000 0.418 558 T N 0.126 114.708 114.554 0.047 0.000 2.699 558 T HA -0.235 4.116 4.350 0.000 0.000 0.268 558 T C 1.966 176.601 174.700 -0.109 0.000 1.036 558 T CA 1.407 63.517 62.100 0.017 0.000 1.147 558 T CB -0.570 68.394 68.868 0.160 0.000 0.862 558 T HN 0.294 nan 8.240 nan 0.000 0.446 559 S N 0.360 116.043 115.700 -0.029 0.000 2.359 559 S HA -0.216 4.254 4.470 0.000 0.000 0.222 559 S C 2.233 176.757 174.600 -0.126 0.000 1.038 559 S CA 1.354 59.498 58.200 -0.094 0.000 1.051 559 S CB -0.389 62.843 63.200 0.055 0.000 0.944 559 S HN 0.381 nan 8.310 nan 0.000 0.433 560 Q N 1.301 121.065 119.800 -0.060 0.000 2.045 560 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 560 Q C 2.207 178.158 176.000 -0.081 0.000 0.991 560 Q CA 1.489 57.259 55.803 -0.055 0.000 0.851 560 Q CB -1.245 27.477 28.738 -0.026 0.000 0.911 560 Q HN 0.585 nan 8.270 nan 0.000 0.418 561 N N 1.011 119.661 118.700 -0.084 0.000 2.018 561 N HA -0.162 4.579 4.740 0.000 0.000 0.196 561 N C 1.746 177.175 175.510 -0.135 0.000 1.043 561 N CA 1.365 54.361 53.050 -0.090 0.000 0.856 561 N CB -0.225 38.219 38.487 -0.072 0.000 1.042 561 N HN 0.173 nan 8.380 nan 0.000 0.423 562 I N 1.384 121.819 120.570 -0.226 0.000 2.208 562 I HA -0.253 3.917 4.170 0.000 0.000 0.245 562 I C 2.452 178.442 176.117 -0.213 0.000 1.097 562 I CA 1.133 62.257 61.300 -0.293 0.000 1.363 562 I CB -1.104 36.542 38.000 -0.590 0.000 1.051 562 I HN 0.367 nan 8.210 nan 0.000 0.413 563 K N 1.372 121.664 120.400 -0.179 0.000 2.057 563 K HA -0.197 4.123 4.320 0.000 0.000 0.207 563 K C 1.786 178.336 176.600 -0.084 0.000 1.049 563 K CA 1.742 57.961 56.287 -0.114 0.000 0.931 563 K CB -0.037 32.414 32.500 -0.081 0.000 0.714 563 K HN 0.220 nan 8.250 nan 0.000 0.440 564 N N 1.035 119.688 118.700 -0.078 0.000 2.289 564 N HA -0.140 4.600 4.740 0.000 0.000 0.184 564 N C 1.663 177.137 175.510 -0.059 0.000 1.016 564 N CA 1.154 54.170 53.050 -0.057 0.000 0.872 564 N CB -0.055 38.403 38.487 -0.048 0.000 0.973 564 N HN 0.413 nan 8.380 nan 0.000 0.433 565 Q N 0.303 120.057 119.800 -0.078 0.000 2.020 565 Q HA 0.065 4.406 4.340 0.000 0.000 0.198 565 Q C 2.077 178.035 176.000 -0.069 0.000 0.974 565 Q CA 0.676 56.435 55.803 -0.073 0.000 0.829 565 Q CB -0.245 28.438 28.738 -0.091 0.000 0.894 565 Q HN 0.327 nan 8.270 nan 0.000 0.433 566 L N 0.681 121.854 121.223 -0.084 0.000 2.263 566 L HA -0.235 4.105 4.340 0.000 0.000 0.216 566 L C 2.404 179.244 176.870 -0.048 0.000 1.111 566 L CA 0.815 55.613 54.840 -0.070 0.000 0.773 566 L CB -0.609 41.403 42.059 -0.079 0.000 0.906 566 L HN 0.241 nan 8.230 nan 0.000 0.439 567 A N 0.298 123.090 122.820 -0.046 0.000 1.840 567 A HA -0.169 4.151 4.320 0.000 0.000 0.214 567 A C 2.016 179.583 177.584 -0.029 0.000 1.198 567 A CA 1.192 53.209 52.037 -0.033 0.000 0.608 567 A CB -0.410 18.570 19.000 -0.032 0.000 0.839 567 A HN 0.433 nan 8.150 nan 0.000 0.443 568 E N -0.340 119.842 120.200 -0.031 0.000 2.515 568 E HA 0.027 4.377 4.350 0.000 0.000 0.201 568 E C 1.023 177.608 176.600 -0.025 0.000 1.071 568 E CA 0.235 56.620 56.400 -0.025 0.000 0.880 568 E CB -0.127 29.557 29.700 -0.026 0.000 0.828 568 E HN 0.560 nan 8.360 nan 0.000 0.540 569 L N 0.166 121.371 121.223 -0.029 0.000 2.664 569 L HA 0.109 4.449 4.340 0.000 0.000 0.233 569 L C 0.030 176.887 176.870 -0.022 0.000 1.113 569 L CA -0.190 54.633 54.840 -0.028 0.000 0.896 569 L CB 0.243 42.279 42.059 -0.037 0.000 1.163 569 L HN 0.040 nan 8.230 nan 0.000 0.497 570 N N -0.022 118.665 118.700 -0.020 0.000 2.713 570 N HA -0.186 4.554 4.740 0.000 0.000 0.251 570 N C 0.061 175.563 175.510 -0.013 0.000 1.117 570 N CA 1.099 54.140 53.050 -0.015 0.000 0.770 570 N CB -1.178 37.303 38.487 -0.011 0.000 1.137 570 N HN 0.379 nan 8.380 nan 0.000 0.566 571 A N -0.463 122.346 122.820 -0.018 0.000 2.312 571 A HA 0.664 4.985 4.320 0.000 0.000 0.326 571 A C 1.360 178.936 177.584 -0.014 0.000 1.172 571 A CA 0.263 52.291 52.037 -0.015 0.000 0.821 571 A CB 0.834 19.822 19.000 -0.020 0.000 1.166 571 A HN 0.290 nan 8.150 nan 0.000 0.493 572 T N -1.174 113.378 114.554 -0.002 0.000 3.023 572 T HA 0.098 4.449 4.350 0.000 0.000 0.249 572 T C 0.483 175.193 174.700 0.017 0.000 1.050 572 T CA 0.503 62.605 62.100 0.004 0.000 1.088 572 T CB -0.174 68.698 68.868 0.008 0.000 0.946 572 T HN 0.494 nan 8.240 nan 0.000 0.480 573 N N 0.938 119.655 118.700 0.027 0.000 2.476 573 N HA 0.345 5.085 4.740 0.000 0.000 0.257 573 N C 0.391 175.939 175.510 0.064 0.000 0.970 573 N CA -0.834 52.257 53.050 0.068 0.000 0.938 573 N CB 1.076 39.605 38.487 0.070 0.000 1.144 573 N HN 0.259 nan 8.380 nan 0.000 0.500 574 I N 3.352 123.948 120.570 0.044 0.000 2.756 574 I HA -0.182 3.989 4.170 0.000 0.000 0.262 574 I C 0.459 176.473 176.117 -0.173 0.000 1.225 574 I CA 1.042 62.268 61.300 -0.122 0.000 1.472 574 I CB 0.084 37.913 38.000 -0.285 0.000 1.094 574 I HN 0.600 nan 8.210 nan 0.000 0.454 575 Y N 0.517 120.740 120.300 -0.129 0.000 2.509 575 Y HA -0.180 4.370 4.550 0.000 0.000 0.293 575 Y C 2.700 178.573 175.900 -0.046 0.000 1.133 575 Y CA 1.421 59.473 58.100 -0.081 0.000 1.283 575 Y CB -0.290 38.170 38.460 -0.001 0.000 1.001 575 Y HN 0.327 nan 8.280 nan 0.000 0.555 576 T N -3.052 111.558 114.554 0.093 0.000 2.939 576 T HA -0.059 4.291 4.350 0.000 0.000 0.254 576 T C 1.399 176.101 174.700 0.002 0.000 1.041 576 T CA 0.865 62.994 62.100 0.049 0.000 1.142 576 T CB -0.932 67.960 68.868 0.040 0.000 0.874 576 T HN 0.115 nan 8.240 nan 0.000 0.452 577 V N 0.075 119.973 119.914 -0.027 0.000 3.350 577 V HA 0.415 4.535 4.120 0.000 0.000 0.354 577 V C 1.763 177.810 176.094 -0.078 0.000 1.257 577 V CA -0.211 62.060 62.300 -0.047 0.000 1.323 577 V CB -1.219 30.573 31.823 -0.052 0.000 1.201 577 V HN 0.168 nan 8.190 nan 0.000 0.447 578 L N 2.786 123.957 121.223 -0.087 0.000 2.131 578 L HA -0.064 4.276 4.340 0.000 0.000 0.210 578 L C 2.080 178.899 176.870 -0.085 0.000 1.092 578 L CA 2.218 56.984 54.840 -0.123 0.000 0.759 578 L CB -0.520 41.466 42.059 -0.122 0.000 0.903 578 L HN 0.730 nan 8.230 nan 0.000 0.435 579 D N -2.279 118.087 120.400 -0.057 0.000 2.336 579 D HA -0.082 4.558 4.640 0.000 0.000 0.229 579 D C 1.319 177.594 176.300 -0.042 0.000 1.061 579 D CA 0.491 54.464 54.000 -0.044 0.000 0.875 579 D CB -0.168 40.614 40.800 -0.030 0.000 0.904 579 D HN 0.302 nan 8.370 nan 0.000 0.525 580 K N -0.195 120.175 120.400 -0.050 0.000 2.402 580 K HA 0.176 4.496 4.320 0.000 0.000 0.203 580 K C 0.062 176.630 176.600 -0.054 0.000 1.077 580 K CA -0.457 55.803 56.287 -0.045 0.000 1.051 580 K CB 1.301 33.777 32.500 -0.040 0.000 0.907 580 K HN 0.086 nan 8.250 nan 0.000 0.554 581 I N 3.127 123.655 120.570 -0.070 0.000 2.396 581 I HA 0.068 4.239 4.170 0.000 0.000 0.289 581 I C 0.152 176.237 176.117 -0.054 0.000 1.056 581 I CA -0.152 61.101 61.300 -0.078 0.000 1.365 581 I CB 0.372 38.306 38.000 -0.110 0.000 1.407 581 I HN -0.162 nan 8.210 nan 0.000 0.509 582 K N 7.292 127.664 120.400 -0.047 0.000 2.258 582 K HA 0.457 4.778 4.320 0.000 0.000 0.284 582 K C -0.322 176.265 176.600 -0.020 0.000 1.051 582 K CA -0.581 55.688 56.287 -0.029 0.000 0.923 582 K CB 1.430 33.916 32.500 -0.024 0.000 1.046 582 K HN 0.484 nan 8.250 nan 0.000 0.474 583 L N 3.715 124.935 121.223 -0.004 0.000 2.290 583 L HA 0.207 4.547 4.340 0.000 0.000 0.284 583 L C 0.352 177.230 176.870 0.013 0.000 1.078 583 L CA -0.523 54.325 54.840 0.013 0.000 0.815 583 L CB 0.558 42.632 42.059 0.026 0.000 1.162 583 L HN 0.459 nan 8.230 nan 0.000 0.435 584 N N 1.329 120.039 118.700 0.016 0.000 2.502 584 N HA 0.544 5.284 4.740 0.000 0.000 0.280 584 N C -0.171 175.355 175.510 0.027 0.000 1.223 584 N CA -0.532 52.528 53.050 0.017 0.000 0.966 584 N CB 1.158 39.651 38.487 0.010 0.000 1.203 584 N HN 0.631 nan 8.380 nan 0.000 0.565 585 A N 0.113 122.948 122.820 0.025 0.000 2.445 585 A HA 0.280 4.600 4.320 0.000 0.000 0.242 585 A C 0.372 177.974 177.584 0.031 0.000 1.075 585 A CA 0.062 52.116 52.037 0.028 0.000 0.777 585 A CB -0.213 18.802 19.000 0.025 0.000 1.013 585 A HN 0.779 nan 8.150 nan 0.000 0.493 586 K N -0.720 119.701 120.400 0.034 0.000 3.553 586 K HA -0.151 4.169 4.320 0.000 0.000 0.303 586 K C -0.023 176.611 176.600 0.056 0.000 1.327 586 K CA 1.319 57.630 56.287 0.040 0.000 0.983 586 K CB -1.773 30.747 32.500 0.033 0.000 1.275 586 K HN 0.773 nan 8.250 nan 0.000 0.453 587 M N 1.579 121.216 119.600 0.063 0.000 2.228 587 M HA 0.064 4.544 4.480 0.000 0.000 0.351 587 M C -0.206 176.161 176.300 0.112 0.000 1.233 587 M CA 0.515 55.870 55.300 0.092 0.000 1.129 587 M CB 0.377 33.033 32.600 0.095 0.000 1.604 587 M HN 0.019 nan 8.290 nan 0.000 0.457 588 N N 4.556 123.342 118.700 0.144 0.000 2.407 588 N HA 0.607 5.347 4.740 0.000 0.000 0.277 588 N C -1.291 174.314 175.510 0.158 0.000 0.995 588 N CA -0.255 52.877 53.050 0.136 0.000 0.903 588 N CB 1.361 39.932 38.487 0.139 0.000 1.218 588 N HN 0.491 nan 8.380 nan 0.000 0.487 589 I N 1.364 121.984 120.570 0.083 0.000 2.545 589 I HA 0.412 4.582 4.170 0.000 0.000 0.292 589 I C -1.085 174.941 176.117 -0.151 0.000 1.040 589 I CA -1.044 60.235 61.300 -0.035 0.000 1.068 589 I CB 2.275 40.322 38.000 0.077 0.000 1.251 589 I HN 0.168 nan 8.210 nan 0.000 0.424 590 L N 7.533 128.575 121.223 -0.302 0.000 2.342 590 L HA 0.564 4.904 4.340 0.000 0.000 0.276 590 L C -1.113 175.544 176.870 -0.356 0.000 0.997 590 L CA -0.283 54.399 54.840 -0.264 0.000 0.838 590 L CB 1.003 42.952 42.059 -0.184 0.000 1.224 590 L HN 0.304 nan 8.230 nan 0.000 0.416 591 I N 5.540 125.908 120.570 -0.337 0.000 2.339 591 I HA 0.539 4.709 4.170 0.000 0.000 0.290 591 I C -0.075 175.970 176.117 -0.121 0.000 0.994 591 I CA -0.373 60.722 61.300 -0.341 0.000 1.191 591 I CB 1.187 38.910 38.000 -0.460 0.000 1.343 591 I HN 0.692 nan 8.210 nan 0.000 0.458 592 R N 2.370 122.836 120.500 -0.057 0.000 2.740 592 R HA 0.470 4.810 4.340 0.000 0.000 0.273 592 R C -0.924 175.534 176.300 0.262 0.000 0.998 592 R CA -0.920 55.156 56.100 -0.040 0.000 0.900 592 R CB 1.743 31.776 30.300 -0.445 0.000 1.223 592 R HN 0.367 nan 8.270 nan 0.000 0.466 593 D N 1.625 122.212 120.400 0.311 0.000 2.472 593 D HA -0.043 4.597 4.640 0.000 0.000 0.248 593 D C 0.309 176.769 176.300 0.267 0.000 1.174 593 D CA 0.464 54.601 54.000 0.227 0.000 0.883 593 D CB 1.147 42.108 40.800 0.268 0.000 1.149 593 D HN 0.600 nan 8.370 nan 0.000 0.488 594 K N 3.034 123.469 120.400 0.059 0.000 2.515 594 K HA -0.036 4.284 4.320 0.000 0.000 0.196 594 K C 1.581 178.170 176.600 -0.017 0.000 1.038 594 K CA 0.491 56.821 56.287 0.072 0.000 0.967 594 K CB 0.288 32.798 32.500 0.016 0.000 0.780 594 K HN 0.356 nan 8.250 nan 0.000 0.483 595 R N -0.806 119.624 120.500 -0.117 0.000 2.200 595 R HA 0.054 4.394 4.340 0.000 0.000 0.208 595 R C -0.042 175.847 176.300 -0.685 0.000 1.033 595 R CA 0.390 56.221 56.100 -0.449 0.000 1.000 595 R CB 0.199 30.078 30.300 -0.702 0.000 0.906 595 R HN -0.022 nan 8.270 nan 0.000 0.462 596 F N -0.540 119.235 119.950 -0.292 0.000 2.483 596 F HA 0.316 4.843 4.527 0.000 0.000 0.329 596 F C 0.504 175.879 175.800 -0.708 0.000 1.064 596 F CA -1.121 56.547 58.000 -0.555 0.000 0.986 596 F CB 0.915 39.568 39.000 -0.578 0.000 1.218 596 F HN -0.133 nan 8.300 nan 0.000 0.484 597 H N -0.327 118.581 119.070 -0.270 0.000 2.481 597 H HA 0.441 4.998 4.556 0.000 0.000 0.339 597 H C -1.380 173.661 175.328 -0.479 0.000 1.131 597 H CA -0.487 55.414 56.048 -0.246 0.000 1.301 597 H CB 0.864 30.568 29.762 -0.097 0.000 1.476 597 H HN 0.444 nan 8.280 nan 0.000 0.529 598 Y N 0.715 121.120 120.300 0.175 0.000 2.485 598 Y HA 0.151 4.701 4.550 0.000 0.000 0.345 598 Y C 0.216 176.150 175.900 0.058 0.000 0.998 598 Y CA -1.081 57.072 58.100 0.088 0.000 1.059 598 Y CB 1.226 39.721 38.460 0.058 0.000 1.234 598 Y HN 0.746 nan 8.280 nan 0.000 0.461 599 D N 0.633 121.142 120.400 0.182 0.000 2.446 599 D HA 0.145 4.785 4.640 0.000 0.000 0.288 599 D C 1.307 177.653 176.300 0.077 0.000 1.195 599 D CA -0.332 53.725 54.000 0.094 0.000 1.095 599 D CB 0.224 41.056 40.800 0.054 0.000 1.153 599 D HN 0.520 nan 8.370 nan 0.000 0.568 600 R N -0.733 119.790 120.500 0.038 0.000 2.075 600 R HA -0.044 4.297 4.340 0.000 0.000 0.232 600 R C 0.620 176.926 176.300 0.010 0.000 1.126 600 R CA 1.044 57.154 56.100 0.017 0.000 0.963 600 R CB -0.161 30.141 30.300 0.002 0.000 0.858 600 R HN 0.356 nan 8.270 nan 0.000 0.435 601 N N 1.307 120.019 118.700 0.020 0.000 2.276 601 N HA 0.011 4.751 4.740 0.000 0.000 0.212 601 N C -0.657 174.874 175.510 0.036 0.000 1.127 601 N CA 0.116 53.175 53.050 0.015 0.000 0.834 601 N CB 0.201 38.695 38.487 0.012 0.000 1.014 601 N HN 0.233 nan 8.380 nan 0.000 0.491 602 N N 0.764 119.499 118.700 0.059 0.000 2.727 602 N HA -0.175 4.565 4.740 0.000 0.000 0.251 602 N C -0.954 174.637 175.510 0.135 0.000 1.040 602 N CA 0.617 53.709 53.050 0.070 0.000 0.712 602 N CB -1.162 37.311 38.487 -0.024 0.000 0.912 602 N HN 0.383 nan 8.380 nan 0.000 0.545 603 I N 0.306 120.991 120.570 0.193 0.000 2.433 603 I HA 0.426 4.596 4.170 0.000 0.000 0.292 603 I C 0.819 177.033 176.117 0.162 0.000 1.001 603 I CA -0.876 60.514 61.300 0.150 0.000 1.119 603 I CB 1.809 39.841 38.000 0.054 0.000 1.289 603 I HN 0.122 nan 8.210 nan 0.000 0.438 604 A N 5.416 128.271 122.820 0.058 0.000 2.515 604 A HA 0.309 4.629 4.320 0.000 0.000 0.263 604 A C 0.797 178.312 177.584 -0.114 0.000 1.096 604 A CA 0.035 51.945 52.037 -0.213 0.000 0.769 604 A CB -0.057 18.692 19.000 -0.419 0.000 1.040 604 A HN 0.802 nan 8.150 nan 0.000 0.505 605 V N 0.424 120.288 119.914 -0.082 0.000 3.398 605 V HA 0.665 4.785 4.120 0.000 0.000 0.298 605 V C 0.588 176.701 176.094 0.032 0.000 1.496 605 V CA 0.618 62.911 62.300 -0.012 0.000 1.044 605 V CB -0.488 31.337 31.823 0.003 0.000 0.880 605 V HN 1.554 nan 8.190 nan 0.000 0.443 606 G N -0.835 108.000 108.800 0.058 0.000 2.427 606 G HA2 0.882 4.842 3.960 0.000 0.000 0.306 606 G HA3 0.882 4.842 3.960 0.000 0.000 0.306 606 G C -1.191 173.702 174.900 -0.011 0.000 1.280 606 G CA 0.257 45.431 45.100 0.124 0.000 0.837 606 G HN 1.314 nan 8.290 nan 0.000 0.482 607 A N -1.109 121.642 122.820 -0.115 0.000 2.511 607 A HA 0.698 5.018 4.320 0.000 0.000 0.293 607 A C -1.812 175.645 177.584 -0.212 0.000 1.098 607 A CA -0.567 51.159 52.037 -0.518 0.000 0.643 607 A CB 0.696 19.440 19.000 -0.428 0.000 1.302 607 A HN 0.584 nan 8.150 nan 0.000 0.446 608 D N 0.641 120.900 120.400 -0.235 0.000 2.339 608 D HA 0.252 4.892 4.640 0.000 0.000 0.245 608 D C 0.795 177.080 176.300 -0.025 0.000 1.115 608 D CA -0.130 53.853 54.000 -0.028 0.000 0.917 608 D CB 0.961 41.727 40.800 -0.057 0.000 1.192 608 D HN 0.581 nan 8.370 nan 0.000 0.428 609 E N 0.317 120.524 120.200 0.012 0.000 2.204 609 E HA -0.108 4.243 4.350 0.000 0.000 0.195 609 E C 1.594 178.197 176.600 0.005 0.000 0.990 609 E CA 0.752 57.158 56.400 0.011 0.000 0.821 609 E CB 0.084 29.791 29.700 0.012 0.000 0.750 609 E HN 0.257 nan 8.360 nan 0.000 0.477 610 S N 0.463 116.157 115.700 -0.010 0.000 2.423 610 S HA -0.090 4.381 4.470 0.000 0.000 0.231 610 S C 2.135 176.719 174.600 -0.026 0.000 1.014 610 S CA 0.618 58.810 58.200 -0.013 0.000 0.965 610 S CB 0.054 63.241 63.200 -0.021 0.000 0.785 610 S HN 0.065 nan 8.310 nan 0.000 0.495 611 V N 0.969 120.847 119.914 -0.060 0.000 2.300 611 V HA -0.056 4.064 4.120 0.000 0.000 0.241 611 V C 2.311 178.384 176.094 -0.035 0.000 1.034 611 V CA 1.097 63.339 62.300 -0.096 0.000 1.021 611 V CB -0.785 30.909 31.823 -0.216 0.000 0.662 611 V HN 0.313 nan 8.190 nan 0.000 0.458 612 V N 0.086 119.996 119.914 -0.006 0.000 2.332 612 V HA -0.314 3.806 4.120 0.000 0.000 0.248 612 V C 2.482 178.691 176.094 0.191 0.000 1.055 612 V CA 2.151 64.507 62.300 0.094 0.000 1.038 612 V CB -0.782 31.089 31.823 0.079 0.000 0.651 612 V HN 0.530 nan 8.190 nan 0.000 0.450 613 K N -0.153 120.317 120.400 0.118 0.000 2.009 613 K HA -0.250 4.070 4.320 0.000 0.000 0.210 613 K C 2.228 178.919 176.600 0.151 0.000 1.049 613 K CA 1.794 58.161 56.287 0.134 0.000 0.929 613 K CB -0.282 32.264 32.500 0.077 0.000 0.714 613 K HN 0.327 nan 8.250 nan 0.000 0.440 614 E N 1.042 121.292 120.200 0.083 0.000 2.267 614 E HA -0.136 4.214 4.350 0.000 0.000 0.197 614 E C 1.360 177.992 176.600 0.053 0.000 0.998 614 E CA 1.205 57.639 56.400 0.055 0.000 0.830 614 E CB -0.130 29.577 29.700 0.013 0.000 0.751 614 E HN 0.321 nan 8.360 nan 0.000 0.491 615 A N -0.776 122.084 122.820 0.067 0.000 2.235 615 A HA -0.038 4.282 4.320 0.000 0.000 0.208 615 A C 0.520 177.977 177.584 -0.212 0.000 1.172 615 A CA 0.762 52.769 52.037 -0.049 0.000 0.786 615 A CB -0.437 18.528 19.000 -0.059 0.000 0.804 615 A HN 0.315 nan 8.150 nan 0.000 0.479 616 H N -2.010 117.100 119.070 0.065 0.000 2.549 616 H HA 0.246 4.803 4.556 0.000 0.000 0.253 616 H C 1.373 176.745 175.328 0.073 0.000 1.170 616 H CA 0.006 56.100 56.048 0.077 0.000 0.943 616 H CB 0.261 30.091 29.762 0.113 0.000 1.849 616 H HN 0.500 nan 8.280 nan 0.000 0.603 617 R N 1.009 121.580 120.500 0.119 0.000 2.062 617 R HA -0.007 4.334 4.340 0.000 0.000 0.231 617 R C 0.093 176.442 176.300 0.081 0.000 1.136 617 R CA 0.892 57.048 56.100 0.094 0.000 0.948 617 R CB 0.149 30.483 30.300 0.057 0.000 0.845 617 R HN 0.274 nan 8.270 nan 0.000 0.430 618 E N 1.663 121.893 120.200 0.049 0.000 2.271 618 E HA 0.012 4.363 4.350 0.000 0.000 0.255 618 E C -1.109 175.517 176.600 0.043 0.000 1.177 618 E CA -0.008 56.413 56.400 0.036 0.000 0.946 618 E CB 0.994 30.700 29.700 0.011 0.000 1.009 618 E HN 0.107 nan 8.360 nan 0.000 0.451 619 V N 6.435 126.383 119.914 0.058 0.000 2.288 619 V HA 0.023 4.143 4.120 0.000 0.000 0.266 619 V C 1.306 177.415 176.094 0.024 0.000 1.048 619 V CA -0.361 61.970 62.300 0.052 0.000 0.842 619 V CB 0.540 32.436 31.823 0.121 0.000 1.064 619 V HN 0.625 nan 8.190 nan 0.000 0.472 620 I N 2.710 123.277 120.570 -0.004 0.000 2.110 620 I HA -0.022 4.148 4.170 0.000 0.000 0.236 620 I C 1.045 177.153 176.117 -0.014 0.000 1.068 620 I CA 1.446 62.740 61.300 -0.010 0.000 1.333 620 I CB -0.489 37.498 38.000 -0.022 0.000 1.054 620 I HN 0.687 nan 8.210 nan 0.000 0.402 621 N N 0.303 118.982 118.700 -0.036 0.000 2.430 621 N HA 0.194 4.934 4.740 0.000 0.000 0.290 621 N C -1.380 174.091 175.510 -0.065 0.000 1.063 621 N CA -0.138 52.890 53.050 -0.037 0.000 0.883 621 N CB 1.659 40.119 38.487 -0.045 0.000 1.465 621 N HN -0.148 nan 8.380 nan 0.000 0.493 622 S N 1.349 117.037 115.700 -0.020 0.000 2.457 622 S HA 0.644 5.114 4.470 0.000 0.000 0.289 622 S C -0.657 173.953 174.600 0.016 0.000 1.163 622 S CA -0.509 57.686 58.200 -0.008 0.000 1.078 622 S CB 0.764 64.042 63.200 0.130 0.000 0.987 622 S HN 0.582 nan 8.310 nan 0.000 0.482 623 S N 1.016 116.720 115.700 0.007 0.000 2.579 623 S HA 0.475 4.945 4.470 0.000 0.000 0.272 623 S C 0.869 175.550 174.600 0.135 0.000 1.141 623 S CA -0.325 57.901 58.200 0.044 0.000 0.843 623 S CB 1.328 64.528 63.200 -0.000 0.000 1.122 623 S HN 0.734 nan 8.310 nan 0.000 0.468 624 T N -0.212 114.423 114.554 0.135 0.000 3.148 624 T HA 0.268 4.618 4.350 0.000 0.000 0.253 624 T C 0.673 175.515 174.700 0.237 0.000 1.134 624 T CA 0.688 62.899 62.100 0.184 0.000 1.051 624 T CB -0.285 68.650 68.868 0.112 0.000 0.959 624 T HN 0.667 nan 8.240 nan 0.000 0.525 625 E N -0.046 120.252 120.200 0.163 0.000 2.465 625 E HA 0.457 4.808 4.350 0.000 0.000 0.209 625 E C 0.956 177.504 176.600 -0.087 0.000 0.951 625 E CA -0.091 56.382 56.400 0.121 0.000 0.997 625 E CB 1.083 30.831 29.700 0.081 0.000 1.025 625 E HN 0.625 nan 8.360 nan 0.000 0.500 626 G N 0.525 109.075 108.800 -0.416 0.000 2.315 626 G HA2 0.377 4.337 3.960 0.000 0.000 0.294 626 G HA3 0.377 4.337 3.960 0.000 0.000 0.294 626 G C -1.967 172.417 174.900 -0.861 0.000 1.300 626 G CA -0.968 43.420 45.100 -1.187 0.000 0.843 626 G HN -0.030 nan 8.290 nan 0.000 0.527 627 L N -0.175 120.523 121.223 -0.874 0.000 2.354 627 L HA 0.719 5.059 4.340 0.000 0.000 0.269 627 L C -1.034 175.698 176.870 -0.229 0.000 1.005 627 L CA -1.071 53.448 54.840 -0.534 0.000 0.819 627 L CB 2.108 43.763 42.059 -0.673 0.000 1.311 627 L HN 0.471 nan 8.230 nan 0.000 0.423 628 L N 4.350 125.498 121.223 -0.125 0.000 2.316 628 L HA 0.612 4.952 4.340 0.000 0.000 0.280 628 L C -1.058 175.774 176.870 -0.063 0.000 1.006 628 L CA -0.007 54.816 54.840 -0.029 0.000 0.836 628 L CB 0.959 43.008 42.059 -0.017 0.000 1.221 628 L HN 0.380 nan 8.230 nan 0.000 0.418 629 L N 3.408 124.598 121.223 -0.055 0.000 2.323 629 L HA 0.592 4.932 4.340 0.000 0.000 0.265 629 L C -0.484 176.370 176.870 -0.026 0.000 1.012 629 L CA -0.929 53.890 54.840 -0.034 0.000 0.820 629 L CB 1.990 44.042 42.059 -0.011 0.000 1.334 629 L HN 0.481 nan 8.230 nan 0.000 0.427 630 N N 1.727 120.412 118.700 -0.026 0.000 2.501 630 N HA 0.559 5.299 4.740 0.000 0.000 0.245 630 N C -1.301 174.170 175.510 -0.065 0.000 0.974 630 N CA -0.228 52.802 53.050 -0.033 0.000 0.941 630 N CB 0.568 39.042 38.487 -0.021 0.000 1.122 630 N HN 0.439 nan 8.380 nan 0.000 0.507 631 I N 0.874 121.396 120.570 -0.080 0.000 2.474 631 I HA 0.297 4.467 4.170 0.000 0.000 0.294 631 I C 0.136 176.210 176.117 -0.072 0.000 1.005 631 I CA -1.077 60.137 61.300 -0.143 0.000 1.113 631 I CB 1.477 39.359 38.000 -0.198 0.000 1.289 631 I HN 0.219 nan 8.210 nan 0.000 0.436 632 D N 5.329 125.688 120.400 -0.067 0.000 2.548 632 D HA -0.038 4.602 4.640 0.000 0.000 0.231 632 D C 0.837 177.143 176.300 0.009 0.000 1.142 632 D CA 0.309 54.301 54.000 -0.013 0.000 0.866 632 D CB 1.139 41.943 40.800 0.006 0.000 1.190 632 D HN 0.390 nan 8.370 nan 0.000 0.469 633 K N 1.816 122.228 120.400 0.020 0.000 2.288 633 K HA -0.069 4.251 4.320 0.000 0.000 0.201 633 K C 1.048 177.665 176.600 0.029 0.000 1.048 633 K CA 0.659 56.960 56.287 0.023 0.000 0.956 633 K CB 0.095 32.605 32.500 0.017 0.000 0.746 633 K HN 0.399 nan 8.250 nan 0.000 0.461 634 D N 0.952 121.386 120.400 0.056 0.000 2.091 634 D HA -0.074 4.566 4.640 0.000 0.000 0.199 634 D C 1.939 178.330 176.300 0.151 0.000 0.980 634 D CA 0.699 54.747 54.000 0.080 0.000 0.831 634 D CB 0.062 40.979 40.800 0.195 0.000 0.987 634 D HN 0.010 nan 8.370 nan 0.000 0.460 635 I N 1.612 122.304 120.570 0.204 0.000 2.179 635 I HA -0.219 3.952 4.170 0.000 0.000 0.242 635 I C 2.374 178.579 176.117 0.145 0.000 1.088 635 I CA 0.905 62.338 61.300 0.222 0.000 1.357 635 I CB -0.944 37.119 38.000 0.105 0.000 1.051 635 I HN 0.129 nan 8.210 nan 0.000 0.409 636 R N 1.504 122.060 120.500 0.094 0.000 2.341 636 R HA -0.111 4.230 4.340 0.000 0.000 0.213 636 R C 1.682 178.021 176.300 0.065 0.000 1.082 636 R CA 0.911 57.068 56.100 0.095 0.000 1.017 636 R CB -0.372 29.979 30.300 0.085 0.000 0.860 636 R HN 0.307 nan 8.270 nan 0.000 0.473 637 K N 1.192 121.613 120.400 0.036 0.000 2.296 637 K HA 0.020 4.340 4.320 0.000 0.000 0.200 637 K C 1.818 178.413 176.600 -0.008 0.000 1.048 637 K CA 1.180 57.462 56.287 -0.009 0.000 0.966 637 K CB 0.119 32.571 32.500 -0.080 0.000 0.754 637 K HN 0.480 nan 8.250 nan 0.000 0.466 638 I N -1.866 118.721 120.570 0.028 0.000 3.956 638 I HA 0.142 4.312 4.170 0.000 0.000 0.333 638 I C -0.388 175.749 176.117 0.033 0.000 1.302 638 I CA -0.358 60.962 61.300 0.034 0.000 1.122 638 I CB 0.271 38.328 38.000 0.095 0.000 1.013 638 I HN -0.215 nan 8.210 nan 0.000 0.405 639 L N 1.217 122.458 121.223 0.031 0.000 2.312 639 L HA 0.319 4.659 4.340 0.000 0.000 0.281 639 L C 1.427 178.286 176.870 -0.019 0.000 1.070 639 L CA 0.356 55.183 54.840 -0.022 0.000 0.805 639 L CB 1.400 43.433 42.059 -0.045 0.000 1.174 639 L HN 0.133 nan 8.230 nan 0.000 0.434 640 S N 1.131 116.807 115.700 -0.040 0.000 2.483 640 S HA 0.479 4.949 4.470 0.000 0.000 0.221 640 S C 0.566 175.193 174.600 0.044 0.000 1.030 640 S CA 0.557 58.779 58.200 0.038 0.000 0.925 640 S CB 0.155 63.383 63.200 0.047 0.000 0.795 640 S HN 0.922 nan 8.310 nan 0.000 0.511 641 G N -0.937 107.805 108.800 -0.096 0.000 2.317 641 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 641 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 641 G C -2.209 172.503 174.900 -0.313 0.000 1.287 641 G CA -0.818 44.244 45.100 -0.064 0.000 0.850 641 G HN 0.206 nan 8.290 nan 0.000 0.515 642 Y N -1.011 119.334 120.300 0.075 0.000 2.536 642 Y HA 0.768 5.319 4.550 0.000 0.000 0.347 642 Y C 0.285 176.238 175.900 0.089 0.000 1.000 642 Y CA -0.808 57.334 58.100 0.070 0.000 1.051 642 Y CB 2.516 40.998 38.460 0.037 0.000 1.259 642 Y HN 0.418 nan 8.280 nan 0.000 0.468 643 I N 3.031 123.750 120.570 0.249 0.000 2.418 643 I HA 0.420 4.590 4.170 0.000 0.000 0.287 643 I C -1.194 174.989 176.117 0.110 0.000 1.008 643 I CA -0.906 60.506 61.300 0.186 0.000 1.104 643 I CB 1.456 39.585 38.000 0.215 0.000 1.264 643 I HN 0.236 nan 8.210 nan 0.000 0.438 644 V N 6.060 126.003 119.914 0.048 0.000 2.472 644 V HA 0.548 4.669 4.120 0.000 0.000 0.290 644 V C -0.138 175.884 176.094 -0.119 0.000 1.037 644 V CA -0.466 61.774 62.300 -0.100 0.000 0.908 644 V CB 1.518 33.244 31.823 -0.162 0.000 0.985 644 V HN 0.889 nan 8.190 nan 0.000 0.454 645 E N 4.178 124.262 120.200 -0.192 0.000 2.433 645 E HA 0.721 5.071 4.350 0.000 0.000 0.278 645 E C -1.765 174.732 176.600 -0.172 0.000 0.976 645 E CA -1.028 55.293 56.400 -0.132 0.000 0.793 645 E CB 2.466 32.149 29.700 -0.028 0.000 1.311 645 E HN 0.489 nan 8.360 nan 0.000 0.460 646 I N 0.988 121.476 120.570 -0.137 0.000 2.433 646 I HA 0.326 4.497 4.170 0.000 0.000 0.292 646 I C -0.601 175.434 176.117 -0.137 0.000 1.001 646 I CA -0.722 60.492 61.300 -0.144 0.000 1.119 646 I CB 1.947 39.852 38.000 -0.158 0.000 1.289 646 I HN 0.607 nan 8.210 nan 0.000 0.438 647 E N 4.796 124.926 120.200 -0.116 0.000 2.141 647 E HA 0.323 4.673 4.350 0.000 0.000 0.259 647 E C -0.314 176.215 176.600 -0.117 0.000 0.883 647 E CA -0.330 56.012 56.400 -0.097 0.000 0.744 647 E CB 1.069 30.744 29.700 -0.041 0.000 1.150 647 E HN 0.773 nan 8.360 nan 0.000 0.420 648 D N 1.982 122.237 120.400 -0.242 0.000 2.390 648 D HA -0.078 4.562 4.640 0.000 0.000 0.236 648 D C 1.383 177.713 176.300 0.050 0.000 1.189 648 D CA 0.477 54.306 54.000 -0.286 0.000 0.887 648 D CB 0.355 40.969 40.800 -0.311 0.000 1.198 648 D HN 0.611 nan 8.370 nan 0.000 0.444 649 T N -3.162 111.550 114.554 0.263 0.000 2.802 649 T HA 0.162 4.512 4.350 0.000 0.000 0.269 649 T C 0.866 175.622 174.700 0.094 0.000 1.062 649 T CA 2.264 64.479 62.100 0.192 0.000 1.133 649 T CB -0.278 68.705 68.868 0.190 0.000 0.852 649 T HN 1.419 nan 8.240 nan 0.000 0.485 650 E N -0.596 119.642 120.200 0.064 0.000 2.923 650 E HA 0.550 4.900 4.350 0.000 0.000 0.266 650 E C 0.752 177.358 176.600 0.010 0.000 1.157 650 E CA -0.058 56.363 56.400 0.034 0.000 0.795 650 E CB -0.005 29.717 29.700 0.037 0.000 1.454 650 E HN 0.904 nan 8.360 nan 0.000 0.386 651 G N -0.423 108.377 108.800 0.000 0.000 3.079 651 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 651 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 651 G C 1.367 176.250 174.900 -0.028 0.000 1.335 651 G CA 0.294 45.388 45.100 -0.010 0.000 0.822 651 G HN 2.021 nan 8.290 nan 0.000 0.545 652 L N 1.290 122.484 121.223 -0.049 0.000 2.628 652 L HA 0.668 5.008 4.340 0.000 0.000 0.274 652 L C 0.870 177.687 176.870 -0.088 0.000 1.209 652 L CA 2.086 56.881 54.840 -0.075 0.000 0.930 652 L CB -1.531 40.460 42.059 -0.113 0.000 1.183 652 L HN 1.828 nan 8.230 nan 0.000 0.492 653 K N 2.650 123.014 120.400 -0.060 0.000 2.238 653 K HA 0.926 5.246 4.320 0.000 0.000 0.239 653 K C -0.061 176.507 176.600 -0.053 0.000 0.987 653 K CA -0.094 56.164 56.287 -0.048 0.000 0.857 653 K CB 1.502 33.995 32.500 -0.011 0.000 1.154 653 K HN 1.238 nan 8.250 nan 0.000 0.439 654 E N 0.453 120.625 120.200 -0.046 0.000 2.883 654 E HA 0.290 4.641 4.350 0.000 0.000 0.355 654 E C -1.706 174.874 176.600 -0.035 0.000 0.939 654 E CA -0.452 55.923 56.400 -0.042 0.000 0.783 654 E CB 1.439 31.102 29.700 -0.062 0.000 1.361 654 E HN 0.364 nan 8.360 nan 0.000 0.413 655 V N 6.264 126.173 119.914 -0.009 0.000 2.614 655 V HA 0.160 4.280 4.120 0.000 0.000 0.291 655 V C 1.445 177.532 176.094 -0.010 0.000 1.049 655 V CA 0.234 62.536 62.300 0.002 0.000 1.038 655 V CB 1.018 32.859 31.823 0.029 0.000 0.980 655 V HN 0.729 nan 8.190 nan 0.000 0.481 656 I N 3.309 123.867 120.570 -0.021 0.000 2.368 656 I HA 0.007 4.178 4.170 0.000 0.000 0.238 656 I C 1.198 177.329 176.117 0.024 0.000 1.076 656 I CA 0.475 61.765 61.300 -0.017 0.000 1.397 656 I CB -0.228 37.737 38.000 -0.059 0.000 1.141 656 I HN 0.797 nan 8.210 nan 0.000 0.430 657 N N 1.653 120.383 118.700 0.050 0.000 3.245 657 N HA -0.048 4.692 4.740 0.000 0.000 0.296 657 N C -0.403 175.115 175.510 0.012 0.000 1.254 657 N CA 0.076 53.164 53.050 0.064 0.000 1.190 657 N CB -0.385 38.202 38.487 0.167 0.000 1.460 657 N HN 0.164 nan 8.380 nan 0.000 0.538 658 D N 1.143 121.542 120.400 -0.001 0.000 2.801 658 D HA 0.140 4.780 4.640 0.000 0.000 0.232 658 D C -0.536 175.756 176.300 -0.014 0.000 1.128 658 D CA 0.008 54.010 54.000 0.004 0.000 1.003 658 D CB -0.113 40.693 40.800 0.010 0.000 1.110 658 D HN 0.336 nan 8.370 nan 0.000 0.477 659 R N 0.438 120.912 120.500 -0.044 0.000 2.668 659 R HA 0.095 4.435 4.340 0.000 0.000 0.272 659 R C 0.534 176.808 176.300 -0.044 0.000 1.019 659 R CA -0.791 55.272 56.100 -0.063 0.000 0.894 659 R CB 0.942 31.121 30.300 -0.202 0.000 1.228 659 R HN 0.199 nan 8.270 nan 0.000 0.460 660 Y N 0.300 120.585 120.300 -0.024 0.000 2.333 660 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 660 Y C 1.024 176.971 175.900 0.078 0.000 1.144 660 Y CA 1.499 59.616 58.100 0.028 0.000 1.228 660 Y CB -0.062 38.406 38.460 0.015 0.000 0.985 660 Y HN 0.515 nan 8.280 nan 0.000 0.542 661 D N -0.292 119.625 120.400 -0.805 0.000 2.342 661 D HA 0.070 4.711 4.640 0.000 0.000 0.221 661 D C 0.646 176.675 176.300 -0.451 0.000 1.101 661 D CA 0.162 53.762 54.000 -0.667 0.000 0.837 661 D CB -0.275 40.010 40.800 -0.857 0.000 0.938 661 D HN 0.543 nan 8.370 nan 0.000 0.508 662 M N 0.238 119.610 119.600 -0.379 0.000 2.705 662 M HA 0.280 4.760 4.480 0.000 0.000 0.387 662 M C 0.629 176.928 176.300 -0.001 0.000 1.204 662 M CA -0.069 54.936 55.300 -0.492 0.000 0.905 662 M CB 0.886 32.962 32.600 -0.873 0.000 1.394 662 M HN -0.097 nan 8.290 nan 0.000 0.515 663 L N -0.704 120.552 121.223 0.056 0.000 2.558 663 L HA 0.083 4.423 4.340 0.000 0.000 0.225 663 L C 1.147 178.130 176.870 0.189 0.000 1.128 663 L CA 0.112 55.038 54.840 0.143 0.000 0.868 663 L CB -0.509 41.624 42.059 0.123 0.000 1.006 663 L HN 0.313 nan 8.230 nan 0.000 0.454 664 N N 1.882 120.703 118.700 0.202 0.000 3.063 664 N HA -0.051 4.689 4.740 0.000 0.000 0.327 664 N C 0.768 176.353 175.510 0.125 0.000 1.225 664 N CA 0.308 53.456 53.050 0.164 0.000 1.184 664 N CB -0.245 38.338 38.487 0.159 0.000 1.438 664 N HN 0.490 nan 8.380 nan 0.000 0.555 665 I N -2.652 117.984 120.570 0.110 0.000 4.147 665 I HA 0.305 4.475 4.170 0.000 0.000 0.329 665 I C -0.285 175.764 176.117 -0.113 0.000 1.424 665 I CA -0.532 60.751 61.300 -0.027 0.000 1.127 665 I CB 0.038 38.040 38.000 0.003 0.000 1.128 665 I HN 0.057 nan 8.210 nan 0.000 0.417 666 S N 0.599 116.293 115.700 -0.010 0.000 2.451 666 S HA 0.673 5.143 4.470 0.000 0.000 0.301 666 S C -0.167 174.423 174.600 -0.017 0.000 1.116 666 S CA -0.467 57.691 58.200 -0.070 0.000 1.093 666 S CB 1.801 65.050 63.200 0.082 0.000 1.017 666 S HN 0.206 nan 8.310 nan 0.000 0.482 667 S N 2.400 118.089 115.700 -0.017 0.000 2.503 667 S HA 0.553 5.023 4.470 0.000 0.000 0.301 667 S C -0.929 173.716 174.600 0.076 0.000 1.087 667 S CA -0.735 57.502 58.200 0.063 0.000 1.042 667 S CB 1.170 64.453 63.200 0.138 0.000 1.043 667 S HN 0.742 nan 8.310 nan 0.000 0.489 668 L N 3.738 124.993 121.223 0.053 0.000 2.264 668 L HA 0.563 4.903 4.340 0.000 0.000 0.287 668 L C 0.631 177.517 176.870 0.026 0.000 1.039 668 L CA -0.126 54.739 54.840 0.041 0.000 0.829 668 L CB -0.088 41.990 42.059 0.033 0.000 1.211 668 L HN 0.799 nan 8.230 nan 0.000 0.427 669 R N 3.465 123.977 120.500 0.021 0.000 2.698 669 R HA 0.125 4.466 4.340 0.000 0.000 0.266 669 R C 0.798 177.093 176.300 -0.007 0.000 1.026 669 R CA 0.607 56.703 56.100 -0.006 0.000 1.102 669 R CB -0.652 29.635 30.300 -0.022 0.000 0.978 669 R HN 0.851 nan 8.270 nan 0.000 0.436 670 Q N -0.068 119.723 119.800 -0.015 0.000 2.329 670 Q HA 0.026 4.367 4.340 0.000 0.000 0.208 670 Q C -0.398 175.594 176.000 -0.015 0.000 0.934 670 Q CA 1.081 56.877 55.803 -0.013 0.000 0.951 670 Q CB 0.106 28.835 28.738 -0.015 0.000 1.017 670 Q HN 0.886 nan 8.270 nan 0.000 0.490 671 D N -1.761 118.628 120.400 -0.017 0.000 2.538 671 D HA 0.267 4.907 4.640 0.000 0.000 0.231 671 D C 1.043 177.335 176.300 -0.013 0.000 1.229 671 D CA 0.209 54.199 54.000 -0.018 0.000 0.828 671 D CB 0.633 41.418 40.800 -0.025 0.000 1.035 671 D HN 0.235 nan 8.370 nan 0.000 0.495 672 G N 0.229 109.024 108.800 -0.008 0.000 2.317 672 G HA2 -0.298 3.662 3.960 0.000 0.000 0.227 672 G HA3 -0.298 3.662 3.960 0.000 0.000 0.227 672 G C 0.280 175.177 174.900 -0.005 0.000 1.042 672 G CA -0.007 45.089 45.100 -0.005 0.000 0.623 672 G HN 0.427 nan 8.290 nan 0.000 0.509 673 K N 1.207 121.602 120.400 -0.008 0.000 2.154 673 K HA 0.568 4.888 4.320 0.000 0.000 0.264 673 K C -0.275 176.329 176.600 0.007 0.000 1.008 673 K CA 0.106 56.389 56.287 -0.008 0.000 0.937 673 K CB 0.990 33.481 32.500 -0.015 0.000 1.002 673 K HN 0.158 nan 8.250 nan 0.000 0.469 674 T N 1.554 116.113 114.554 0.007 0.000 2.859 674 T HA 0.374 4.724 4.350 0.000 0.000 0.281 674 T C -1.080 173.643 174.700 0.038 0.000 1.005 674 T CA -0.568 61.543 62.100 0.019 0.000 1.025 674 T CB 0.482 69.351 68.868 0.003 0.000 0.977 674 T HN 0.361 nan 8.240 nan 0.000 0.458 675 F N 3.364 123.230 119.950 -0.139 0.000 2.467 675 F HA 0.644 5.171 4.527 0.000 0.000 0.336 675 F C -1.207 174.443 175.800 -0.250 0.000 1.123 675 F CA -1.784 56.098 58.000 -0.197 0.000 0.964 675 F CB 0.654 39.556 39.000 -0.164 0.000 1.136 675 F HN 0.437 nan 8.300 nan 0.000 0.447 676 I N 5.504 125.457 120.570 -1.028 0.000 2.307 676 I HA 0.189 4.359 4.170 0.000 0.000 0.289 676 I C -0.769 174.459 176.117 -1.482 0.000 1.021 676 I CA -0.633 60.026 61.300 -1.067 0.000 1.224 676 I CB 1.085 38.585 38.000 -0.833 0.000 1.376 676 I HN 0.460 nan 8.210 nan 0.000 0.470 677 D N 6.236 125.933 120.400 -1.172 0.000 2.380 677 D HA 0.186 4.826 4.640 0.000 0.000 0.230 677 D C 0.636 176.738 176.300 -0.331 0.000 1.154 677 D CA -0.194 53.313 54.000 -0.822 0.000 0.859 677 D CB 0.707 41.236 40.800 -0.452 0.000 1.045 677 D HN 0.192 nan 8.370 nan 0.000 0.495 678 F N 2.938 122.741 119.950 -0.245 0.000 2.060 678 F HA -0.076 4.451 4.527 0.001 0.000 0.295 678 F C 2.094 177.835 175.800 -0.097 0.000 1.120 678 F CA 1.040 58.952 58.000 -0.146 0.000 1.205 678 F CB -0.818 38.112 39.000 -0.116 0.000 0.986 678 F HN 0.486 nan 8.300 nan 0.000 0.470 679 K N 1.010 121.492 120.400 0.137 0.000 2.668 679 K HA -0.045 4.276 4.320 0.000 0.000 0.204 679 K C 1.398 178.002 176.600 0.007 0.000 1.016 679 K CA 0.446 56.778 56.287 0.075 0.000 1.131 679 K CB -0.262 32.287 32.500 0.082 0.000 0.891 679 K HN 0.247 nan 8.250 nan 0.000 0.499 680 K N 0.465 120.823 120.400 -0.069 0.000 2.031 680 K HA -0.128 4.192 4.320 0.000 0.000 0.205 680 K C 0.704 177.142 176.600 -0.269 0.000 1.049 680 K CA 1.209 57.352 56.287 -0.240 0.000 0.939 680 K CB 0.016 32.252 32.500 -0.440 0.000 0.717 680 K HN 0.260 nan 8.250 nan 0.000 0.438 681 Y N 0.033 120.349 120.300 0.026 0.000 2.449 681 Y HA 0.207 4.757 4.550 0.000 0.000 0.254 681 Y C 0.194 176.114 175.900 0.032 0.000 1.140 681 Y CA -0.511 57.602 58.100 0.022 0.000 1.272 681 Y CB 0.156 38.622 38.460 0.010 0.000 1.114 681 Y HN 0.070 nan 8.280 nan 0.000 0.525 682 N N 1.919 120.710 118.700 0.152 0.000 2.448 682 N HA -0.021 4.719 4.740 0.000 0.000 0.250 682 N C -1.052 174.535 175.510 0.128 0.000 1.136 682 N CA -0.048 53.075 53.050 0.122 0.000 0.953 682 N CB -0.335 38.191 38.487 0.065 0.000 1.251 682 N HN 0.032 nan 8.380 nan 0.000 0.502 683 D N 3.570 124.050 120.400 0.133 0.000 6.755 683 D HA -0.229 4.411 4.640 0.000 0.000 0.179 683 D C 0.193 176.554 176.300 0.102 0.000 1.247 683 D CA 0.836 54.903 54.000 0.111 0.000 0.816 683 D CB -0.537 40.327 40.800 0.107 0.000 1.460 683 D HN 0.624 nan 8.370 nan 0.000 0.805 684 K N -1.004 119.443 120.400 0.077 0.000 2.938 684 K HA -0.236 4.084 4.320 0.000 0.000 0.250 684 K C -0.013 176.636 176.600 0.081 0.000 0.939 684 K CA 0.556 56.880 56.287 0.062 0.000 0.694 684 K CB -0.910 31.616 32.500 0.043 0.000 1.267 684 K HN 0.507 nan 8.250 nan 0.000 0.483 685 L N -0.612 120.682 121.223 0.119 0.000 2.381 685 L HA 0.451 4.791 4.340 0.000 0.000 0.268 685 L C -2.111 174.847 176.870 0.147 0.000 0.997 685 L CA -2.621 52.310 54.840 0.152 0.000 0.818 685 L CB 1.855 44.048 42.059 0.224 0.000 1.310 685 L HN -0.224 nan 8.230 nan 0.000 0.416 686 P HA 0.015 nan 4.420 nan 0.000 0.278 686 P C -0.645 176.684 177.300 0.049 0.000 1.270 686 P CA -0.258 62.906 63.100 0.105 0.000 0.800 686 P CB 0.409 32.172 31.700 0.105 0.000 1.142 687 L N 1.151 122.370 121.223 -0.006 0.000 2.407 687 L HA 0.095 4.435 4.340 0.000 0.000 0.282 687 L C 0.095 176.908 176.870 -0.096 0.000 1.110 687 L CA -0.336 54.400 54.840 -0.173 0.000 0.863 687 L CB -0.852 41.125 42.059 -0.137 0.000 1.207 687 L HN 0.411 nan 8.230 nan 0.000 0.454 688 Y N 2.781 123.109 120.300 0.047 0.000 2.530 688 Y HA 0.401 4.952 4.550 0.000 0.000 0.340 688 Y C 0.301 176.240 175.900 0.065 0.000 1.247 688 Y CA -1.010 57.120 58.100 0.050 0.000 1.727 688 Y CB -0.917 37.569 38.460 0.043 0.000 1.613 688 Y HN 0.335 nan 8.280 nan 0.000 0.464 689 I N 2.298 122.946 120.570 0.132 0.000 2.276 689 I HA 0.096 4.266 4.170 0.000 0.000 0.290 689 I C 1.244 177.432 176.117 0.119 0.000 1.109 689 I CA -0.175 61.211 61.300 0.145 0.000 1.229 689 I CB 1.074 39.137 38.000 0.105 0.000 1.452 689 I HN 0.654 nan 8.210 nan 0.000 0.497 690 S N 4.134 119.928 115.700 0.157 0.000 2.500 690 S HA -0.111 4.360 4.470 0.000 0.000 0.239 690 S C 0.817 175.417 174.600 0.001 0.000 0.989 690 S CA 1.038 59.294 58.200 0.093 0.000 0.951 690 S CB -0.284 62.986 63.200 0.117 0.000 0.759 690 S HN 0.686 nan 8.310 nan 0.000 0.523 691 N N 0.632 119.267 118.700 -0.109 0.000 2.576 691 N HA 0.383 5.123 4.740 0.000 0.000 0.269 691 N C -3.050 172.168 175.510 -0.487 0.000 1.058 691 N CA -2.031 50.781 53.050 -0.397 0.000 0.860 691 N CB 1.789 39.825 38.487 -0.751 0.000 1.249 691 N HN -0.098 nan 8.380 nan 0.000 0.525 692 P HA 0.193 nan 4.420 nan 0.000 0.279 692 P C -0.269 176.994 177.300 -0.061 0.000 1.451 692 P CA 0.394 63.435 63.100 -0.098 0.000 0.783 692 P CB 0.012 31.704 31.700 -0.013 0.000 1.490 693 N N -2.147 116.413 118.700 -0.235 0.000 2.159 693 N HA 0.106 4.846 4.740 0.000 0.000 0.217 693 N C 0.230 175.742 175.510 0.003 0.000 1.223 693 N CA -0.144 52.866 53.050 -0.067 0.000 0.896 693 N CB 0.163 38.595 38.487 -0.092 0.000 1.064 693 N HN 0.267 nan 8.380 nan 0.000 0.518 694 Y N 0.850 121.171 120.300 0.034 0.000 2.286 694 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 694 Y C 0.885 176.758 175.900 -0.045 0.000 1.351 694 Y CA -0.620 57.477 58.100 -0.005 0.000 1.640 694 Y CB 0.929 39.378 38.460 -0.018 0.000 1.560 694 Y HN -0.453 nan 8.280 nan 0.000 0.574 695 K N 0.287 120.761 120.400 0.123 0.000 2.259 695 K HA 0.566 4.887 4.320 0.000 0.000 0.249 695 K C -1.686 174.878 176.600 -0.060 0.000 0.942 695 K CA -0.812 55.463 56.287 -0.020 0.000 0.816 695 K CB 2.241 34.710 32.500 -0.051 0.000 1.155 695 K HN 0.236 nan 8.250 nan 0.000 0.428 696 V N 3.415 123.263 119.914 -0.110 0.000 2.350 696 V HA 0.261 4.381 4.120 0.000 0.000 0.285 696 V C -0.795 175.203 176.094 -0.160 0.000 1.014 696 V CA -0.991 61.225 62.300 -0.140 0.000 0.831 696 V CB 1.246 33.011 31.823 -0.098 0.000 1.000 696 V HN 0.681 nan 8.190 nan 0.000 0.433 697 N N 3.335 121.893 118.700 -0.237 0.000 2.399 697 N HA 0.636 5.377 4.740 0.000 0.000 0.295 697 N C -0.864 174.405 175.510 -0.401 0.000 1.048 697 N CA -0.356 52.482 53.050 -0.354 0.000 0.886 697 N CB 2.398 40.583 38.487 -0.503 0.000 1.185 697 N HN 0.359 nan 8.380 nan 0.000 0.487 698 V N 3.368 123.096 119.914 -0.311 0.000 2.380 698 V HA 0.332 4.452 4.120 0.000 0.000 0.286 698 V C -1.002 175.008 176.094 -0.140 0.000 1.015 698 V CA -0.708 61.510 62.300 -0.137 0.000 0.834 698 V CB -0.109 31.797 31.823 0.138 0.000 1.009 698 V HN 0.472 nan 8.190 nan 0.000 0.428 699 Y N 2.270 122.643 120.300 0.121 0.000 2.403 699 Y HA 0.796 5.346 4.550 0.000 0.000 0.323 699 Y C 0.615 176.557 175.900 0.070 0.000 1.226 699 Y CA -0.890 57.253 58.100 0.070 0.000 1.235 699 Y CB 1.385 39.861 38.460 0.026 0.000 1.248 699 Y HN 0.649 nan 8.280 nan 0.000 0.489 700 A N 0.982 123.883 122.820 0.136 0.000 2.340 700 A HA 0.797 5.118 4.320 0.000 0.000 0.331 700 A C -1.442 176.077 177.584 -0.108 0.000 1.140 700 A CA -0.723 51.230 52.037 -0.140 0.000 0.801 700 A CB 0.885 19.769 19.000 -0.192 0.000 1.234 700 A HN 0.501 nan 8.150 nan 0.000 0.469 701 V N 2.262 122.060 119.914 -0.193 0.000 2.378 701 V HA 0.456 4.576 4.120 0.000 0.000 0.288 701 V C 0.539 176.582 176.094 -0.085 0.000 1.016 701 V CA -0.295 61.947 62.300 -0.096 0.000 0.840 701 V CB 1.301 33.090 31.823 -0.055 0.000 0.994 701 V HN 1.080 nan 8.190 nan 0.000 0.431 702 T N 1.417 115.946 114.554 -0.042 0.000 2.904 702 T HA 0.310 4.661 4.350 0.000 0.000 0.290 702 T C 1.067 175.757 174.700 -0.016 0.000 1.018 702 T CA -0.655 61.436 62.100 -0.014 0.000 1.075 702 T CB 1.161 70.042 68.868 0.022 0.000 0.986 702 T HN 0.611 nan 8.240 nan 0.000 0.523 703 K N 0.991 121.387 120.400 -0.007 0.000 2.113 703 K HA -0.214 4.106 4.320 0.000 0.000 0.208 703 K C 2.262 178.843 176.600 -0.033 0.000 1.047 703 K CA 2.112 58.388 56.287 -0.019 0.000 0.928 703 K CB -0.180 32.315 32.500 -0.009 0.000 0.716 703 K HN 0.909 nan 8.250 nan 0.000 0.446 704 E N 0.500 120.690 120.200 -0.018 0.000 2.216 704 E HA -0.099 4.251 4.350 0.000 0.000 0.192 704 E C 1.367 177.939 176.600 -0.046 0.000 0.988 704 E CA 0.828 57.211 56.400 -0.030 0.000 0.834 704 E CB -0.065 29.625 29.700 -0.018 0.000 0.772 704 E HN 0.194 nan 8.360 nan 0.000 0.479 705 N N 0.632 119.307 118.700 -0.041 0.000 2.424 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.265 175.742 175.510 -0.055 0.000 1.060 705 N CA 0.609 53.629 53.050 -0.049 0.000 0.901 705 N CB 0.295 38.757 38.487 -0.042 0.000 0.979 705 N HN 0.109 nan 8.380 nan 0.000 0.451 706 T N 0.882 115.399 114.554 -0.062 0.000 2.918 706 T HA 0.366 4.716 4.350 0.000 0.000 0.302 706 T C 0.187 174.821 174.700 -0.109 0.000 1.045 706 T CA -0.246 61.811 62.100 -0.073 0.000 1.114 706 T CB 0.321 69.131 68.868 -0.096 0.000 0.965 706 T HN -0.048 nan 8.240 nan 0.000 0.540 707 I N 5.911 126.430 120.570 -0.085 0.000 2.377 707 I HA 0.345 4.515 4.170 0.000 0.000 0.293 707 I C 1.166 177.205 176.117 -0.130 0.000 0.987 707 I CA -0.610 60.619 61.300 -0.118 0.000 1.185 707 I CB 1.724 39.666 38.000 -0.096 0.000 1.341 707 I HN 0.691 nan 8.210 nan 0.000 0.455 708 I N 1.354 121.795 120.570 -0.216 0.000 4.025 708 I HA 0.463 4.633 4.170 0.000 0.000 0.336 708 I C -0.224 175.798 176.117 -0.157 0.000 1.390 708 I CA 0.116 61.320 61.300 -0.159 0.000 1.099 708 I CB 0.316 38.186 38.000 -0.217 0.000 1.049 708 I HN 0.594 nan 8.210 nan 0.000 0.394 709 N N 0.772 119.147 118.700 -0.541 0.000 2.846 709 N HA 0.384 5.125 4.740 0.000 0.000 0.248 709 N C -3.002 172.052 175.510 -0.759 0.000 1.097 709 N CA -0.753 51.876 53.050 -0.701 0.000 1.013 709 N CB 1.832 40.091 38.487 -0.379 0.000 1.686 709 N HN -0.213 nan 8.380 nan 0.000 0.520 710 P HA 0.025 nan 4.420 nan 0.000 0.266 710 P C -0.138 176.997 177.300 -0.275 0.000 1.186 710 P CA 0.006 62.846 63.100 -0.432 0.000 0.767 710 P CB 0.371 31.919 31.700 -0.252 0.000 0.820 711 S N 1.917 117.497 115.700 -0.199 0.000 2.647 711 S HA 0.017 4.488 4.470 0.000 0.000 0.251 711 S C 1.286 175.818 174.600 -0.112 0.000 1.320 711 S CA -0.237 57.877 58.200 -0.143 0.000 0.968 711 S CB 0.002 63.137 63.200 -0.108 0.000 1.005 711 S HN 0.427 nan 8.310 nan 0.000 0.576 712 E N 2.062 122.210 120.200 -0.086 0.000 2.160 712 E HA -0.147 4.203 4.350 0.000 0.000 0.195 712 E C 0.711 177.277 176.600 -0.056 0.000 0.991 712 E CA 1.194 57.554 56.400 -0.067 0.000 0.810 712 E CB -0.518 29.149 29.700 -0.054 0.000 0.742 712 E HN 0.801 nan 8.360 nan 0.000 0.466 713 N N -0.534 118.134 118.700 -0.054 0.000 2.635 713 N HA 0.099 4.840 4.740 0.000 0.000 0.307 713 N C 0.638 176.123 175.510 -0.041 0.000 1.433 713 N CA 0.378 53.404 53.050 -0.040 0.000 0.973 713 N CB 0.365 38.833 38.487 -0.032 0.000 1.304 713 N HN 0.024 nan 8.380 nan 0.000 0.507 714 G N 0.686 109.453 108.800 -0.054 0.000 2.361 714 G HA2 -0.320 3.640 3.960 0.000 0.000 0.294 714 G HA3 -0.320 3.640 3.960 0.000 0.000 0.294 714 G C -0.422 174.452 174.900 -0.042 0.000 1.004 714 G CA 0.645 45.715 45.100 -0.050 0.000 0.870 714 G HN 0.646 nan 8.290 nan 0.000 0.510 715 D N -0.090 120.275 120.400 -0.058 0.000 2.308 715 D HA 0.507 5.147 4.640 0.000 0.000 0.251 715 D C 1.444 177.718 176.300 -0.042 0.000 1.127 715 D CA 0.489 54.466 54.000 -0.039 0.000 0.876 715 D CB 0.763 41.538 40.800 -0.041 0.000 1.176 715 D HN 0.256 nan 8.370 nan 0.000 0.446 716 T N -0.569 114.001 114.554 0.027 0.000 3.339 716 T HA 0.278 4.629 4.350 0.000 0.000 0.292 716 T C 0.142 174.927 174.700 0.141 0.000 1.012 716 T CA -0.609 61.575 62.100 0.141 0.000 0.937 716 T CB -0.487 68.531 68.868 0.250 0.000 1.164 716 T HN 0.213 nan 8.240 nan 0.000 0.509 717 S N 0.382 116.121 115.700 0.064 0.000 2.593 717 S HA 0.439 4.909 4.470 0.000 0.000 0.297 717 S C 1.379 176.004 174.600 0.042 0.000 1.112 717 S CA -0.052 58.176 58.200 0.047 0.000 1.043 717 S CB 1.509 64.722 63.200 0.022 0.000 1.054 717 S HN 0.371 nan 8.310 nan 0.000 0.516 718 T N -0.478 114.101 114.554 0.042 0.000 3.051 718 T HA -0.129 4.221 4.350 0.000 0.000 0.269 718 T C 1.435 176.140 174.700 0.009 0.000 1.127 718 T CA 1.263 63.384 62.100 0.035 0.000 1.107 718 T CB -0.781 68.115 68.868 0.047 0.000 0.898 718 T HN 0.609 nan 8.240 nan 0.000 0.517 719 N N 2.648 121.350 118.700 0.004 0.000 2.182 719 N HA -0.064 4.676 4.740 0.000 0.000 0.192 719 N C 1.333 176.827 175.510 -0.025 0.000 1.007 719 N CA 1.473 54.516 53.050 -0.011 0.000 0.873 719 N CB -0.837 37.644 38.487 -0.011 0.000 0.998 719 N HN 0.638 nan 8.380 nan 0.000 0.436 720 G N -0.596 108.188 108.800 -0.025 0.000 4.294 720 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 720 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 720 G C -0.391 174.484 174.900 -0.042 0.000 1.321 720 G CA -0.371 44.706 45.100 -0.038 0.000 1.190 720 G HN 0.177 nan 8.290 nan 0.000 0.600 721 I N -0.282 120.263 120.570 -0.042 0.000 2.608 721 I HA 0.338 4.508 4.170 0.000 0.000 0.295 721 I C -0.360 175.717 176.117 -0.068 0.000 1.049 721 I CA -1.021 60.252 61.300 -0.044 0.000 1.063 721 I CB 2.992 40.980 38.000 -0.019 0.000 1.248 721 I HN -0.085 nan 8.210 nan 0.000 0.424 722 K N 6.565 126.924 120.400 -0.068 0.000 2.284 722 K HA 0.305 4.625 4.320 0.000 0.000 0.287 722 K C -0.549 176.001 176.600 -0.084 0.000 1.081 722 K CA -0.599 55.639 56.287 -0.082 0.000 0.910 722 K CB 0.427 32.885 32.500 -0.069 0.000 1.088 722 K HN 0.493 nan 8.250 nan 0.000 0.478 723 R N 4.056 124.477 120.500 -0.132 0.000 2.873 723 R HA 0.522 4.862 4.340 0.000 0.000 0.264 723 R C -0.744 175.479 176.300 -0.128 0.000 1.026 723 R CA -0.749 55.277 56.100 -0.124 0.000 1.002 723 R CB 0.694 30.897 30.300 -0.162 0.000 1.174 723 R HN 0.408 nan 8.270 nan 0.000 0.488 724 I N 2.030 122.588 120.570 -0.020 0.000 2.418 724 I HA 0.276 4.446 4.170 0.000 0.000 0.287 724 I C 0.223 176.456 176.117 0.193 0.000 1.008 724 I CA -1.138 60.182 61.300 0.033 0.000 1.104 724 I CB 2.030 40.048 38.000 0.030 0.000 1.264 724 I HN 0.439 nan 8.210 nan 0.000 0.438 725 L N 6.663 128.034 121.223 0.247 0.000 2.584 725 L HA 0.104 4.444 4.340 0.000 0.000 0.272 725 L C 0.519 177.497 176.870 0.179 0.000 1.195 725 L CA 0.743 55.816 54.840 0.388 0.000 0.920 725 L CB 0.491 42.723 42.059 0.289 0.000 1.173 725 L HN 0.702 nan 8.230 nan 0.000 0.489 726 I N 4.799 125.450 120.570 0.136 0.000 3.194 726 I HA 0.110 4.280 4.170 0.000 0.000 0.271 726 I C -0.266 175.948 176.117 0.162 0.000 1.150 726 I CA 0.114 61.458 61.300 0.073 0.000 1.440 726 I CB 0.612 38.583 38.000 -0.048 0.000 1.276 726 I HN 0.477 nan 8.210 nan 0.000 0.457 727 F N 0.796 120.719 119.950 -0.044 0.000 2.617 727 F HA 0.456 4.983 4.527 0.000 0.000 0.325 727 F C -0.561 175.191 175.800 -0.081 0.000 1.179 727 F CA -0.546 57.432 58.000 -0.037 0.000 0.965 727 F CB 1.667 40.659 39.000 -0.013 0.000 1.232 727 F HN -0.349 nan 8.300 nan 0.000 0.461 728 S N 6.932 122.263 115.700 -0.614 0.000 2.539 728 S HA 0.533 5.003 4.470 0.000 0.000 0.235 728 S C -1.368 172.860 174.600 -0.620 0.000 1.326 728 S CA -0.608 57.286 58.200 -0.511 0.000 1.183 728 S CB -0.022 63.038 63.200 -0.234 0.000 1.073 728 S HN 0.531 nan 8.310 nan 0.000 0.480 729 K N 2.903 122.835 120.400 -0.781 0.000 2.318 729 K HA 0.484 4.804 4.320 0.000 0.000 0.249 729 K C -0.137 176.266 176.600 -0.329 0.000 0.942 729 K CA -0.802 55.165 56.287 -0.533 0.000 0.808 729 K CB 1.861 34.030 32.500 -0.552 0.000 1.189 729 K HN 0.502 nan 8.250 nan 0.000 0.428 730 K N -0.182 120.005 120.400 -0.355 0.000 2.233 730 K HA 0.142 4.463 4.320 0.000 0.000 0.239 730 K C 1.561 177.973 176.600 -0.313 0.000 1.064 730 K CA 0.155 56.239 56.287 -0.340 0.000 0.884 730 K CB 0.259 32.458 32.500 -0.502 0.000 1.166 730 K HN 0.788 nan 8.250 nan 0.000 0.512 731 G N 0.097 108.781 108.800 -0.194 0.000 2.403 731 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 731 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 731 G C 1.258 176.125 174.900 -0.054 0.000 1.154 731 G CA 0.744 45.799 45.100 -0.074 0.000 0.784 731 G HN 0.746 nan 8.290 nan 0.000 0.538 732 Y N 0.343 120.639 120.300 -0.007 0.000 2.616 732 Y HA 0.306 4.856 4.550 0.000 0.000 0.296 732 Y C 1.948 177.855 175.900 0.012 0.000 1.154 732 Y CA 0.712 58.810 58.100 -0.003 0.000 1.325 732 Y CB -0.109 38.343 38.460 -0.015 0.000 1.007 732 Y HN 0.306 nan 8.280 nan 0.000 0.542 733 E N 0.234 120.247 120.200 -0.311 0.000 2.447 733 E HA 0.220 4.570 4.350 0.000 0.000 0.195 733 E C -0.251 176.336 176.600 -0.023 0.000 1.028 733 E CA 0.201 56.502 56.400 -0.164 0.000 0.876 733 E CB 0.386 29.910 29.700 -0.294 0.000 0.885 733 E HN 0.420 nan 8.360 nan 0.000 0.500 734 I N 0.000 120.568 120.570 -0.003 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.336 61.300 0.061 0.000 1.566 734 I CB 0.000 38.073 38.000 0.121 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494