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 1hei_1_A DATA FIRST_RESID 187 DATA SEQUENCE NSSPPAVPQS FQVAHLHAPT GSGKSTKVPA AYAAQGYKVL VLNPSVAATL DATA SEQUENCE GFGAYMSKAH GVDPNIRTGV RTITTGSPIT YSTYGKFLAD GGCSGGAYDI DATA SEQUENCE IICDECHSTD ATSILGIGTV LDQAETAGAR LVVLATATPP GSVTVSHPNI DATA SEQUENCE EEVALSTTGE IPFYGKAIPL EVIKGGRHLI FCHSKKKCDE LAAKLVALGI DATA SEQUENCE NAVAYYRGLD VSVIPTNGDV VVVSTDALMT GFTGDFDSVI DCNTCVTQTV DATA SEQUENCE DFSLDPTFTI ETTTLPQDAV SRTQRRGRTG RGKPGIYRFV APGERPSGMF DATA SEQUENCE DSSVLCECYD AGCAWYELMP AETTVRLRAY MNTPGLPVCQ DHLEFWEGVF DATA SEQUENCE TGLTHIDAHF LSQTKQSGEN FPYLVAYQAT VCARAQAPPP SWDQMWKCLI DATA SEQUENCE RLKPTLHGPT PLLYRLGAVQ NEVTLTHPIT KYIMTCMSAD LEV 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 187 N HA 0.000 nan 4.740 nan 0.000 0.220 187 N C 0.000 175.484 175.510 -0.043 0.000 1.280 187 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 187 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 188 S N -0.174 115.514 115.700 -0.021 0.000 2.447 188 S HA 0.023 4.488 4.470 -0.007 0.000 0.233 188 S C 0.572 175.161 174.600 -0.017 0.000 1.006 188 S CA 0.480 58.676 58.200 -0.006 0.000 0.957 188 S CB 0.036 63.233 63.200 -0.006 0.000 0.773 188 S HN 0.530 nan 8.310 nan 0.000 0.507 189 S N 2.179 117.863 115.700 -0.027 0.000 2.608 189 S HA 0.413 4.878 4.470 -0.007 0.000 0.291 189 S C -2.699 171.878 174.600 -0.039 0.000 1.146 189 S CA -1.371 56.808 58.200 -0.034 0.000 1.043 189 S CB 1.186 64.368 63.200 -0.030 0.000 1.037 189 S HN 0.120 nan 8.310 nan 0.000 0.520 190 P HA 0.221 nan 4.420 nan 0.000 0.271 190 P C -2.649 174.660 177.300 0.015 0.000 1.233 190 P CA -1.144 61.920 63.100 -0.060 0.000 0.764 190 P CB -0.771 30.806 31.700 -0.206 0.000 0.825 191 P HA -0.011 nan 4.420 nan 0.000 0.264 191 P C -0.122 177.222 177.300 0.073 0.000 1.179 191 P CA 0.551 63.668 63.100 0.027 0.000 0.763 191 P CB 0.278 31.965 31.700 -0.022 0.000 0.806 192 A N 3.122 125.939 122.820 -0.004 0.000 2.328 192 A HA 0.411 4.727 4.320 -0.007 0.000 0.284 192 A C 0.190 177.694 177.584 -0.132 0.000 1.160 192 A CA -0.653 51.372 52.037 -0.021 0.000 0.818 192 A CB 0.091 19.079 19.000 -0.021 0.000 1.087 192 A HN 0.527 nan 8.150 nan 0.000 0.504 193 V N 2.465 122.231 119.914 -0.248 0.000 2.493 193 V HA 0.396 4.512 4.120 -0.007 0.000 0.292 193 V C -1.925 174.048 176.094 -0.202 0.000 1.016 193 V CA -1.138 60.931 62.300 -0.384 0.000 1.097 193 V CB -0.096 31.253 31.823 -0.791 0.000 0.947 193 V HN 0.788 nan 8.190 nan 0.000 0.479 194 P HA 0.310 nan 4.420 nan 0.000 0.278 194 P C 0.264 177.538 177.300 -0.044 0.000 1.266 194 P CA -0.503 62.542 63.100 -0.092 0.000 0.807 194 P CB 1.288 32.923 31.700 -0.108 0.000 1.094 195 Q N -0.453 119.340 119.800 -0.012 0.000 2.291 195 Q HA -0.003 4.332 4.340 -0.007 0.000 0.205 195 Q C 0.604 176.620 176.000 0.026 0.000 0.970 195 Q CA 0.991 56.805 55.803 0.018 0.000 0.876 195 Q CB 0.035 28.784 28.738 0.019 0.000 0.935 195 Q HN 0.572 nan 8.270 nan 0.000 0.455 196 S N -1.315 114.394 115.700 0.015 0.000 2.549 196 S HA 0.361 4.827 4.470 -0.007 0.000 0.280 196 S C -0.537 174.090 174.600 0.044 0.000 1.109 196 S CA -1.034 57.196 58.200 0.050 0.000 0.905 196 S CB 1.178 64.410 63.200 0.053 0.000 1.081 196 S HN 0.217 nan 8.310 nan 0.000 0.477 197 F N 2.807 122.742 119.950 -0.025 0.000 2.594 197 F HA 0.196 4.719 4.527 -0.007 0.000 0.384 197 F C 0.287 176.064 175.800 -0.039 0.000 1.060 197 F CA 1.524 59.503 58.000 -0.035 0.000 1.278 197 F CB 0.250 39.236 39.000 -0.024 0.000 0.977 197 F HN 0.912 nan 8.300 nan 0.000 0.576 198 Q N 3.556 122.614 119.800 -1.237 0.000 2.578 198 Q HA 0.623 4.958 4.340 -0.007 0.000 0.284 198 Q C -2.344 173.100 176.000 -0.927 0.000 0.960 198 Q CA -1.242 54.010 55.803 -0.918 0.000 0.809 198 Q CB 1.732 30.241 28.738 -0.382 0.000 1.462 198 Q HN 0.421 nan 8.270 nan 0.000 0.392 199 V N 1.379 120.980 119.914 -0.521 0.000 2.313 199 V HA 0.807 4.923 4.120 -0.007 0.000 0.278 199 V C -0.272 175.701 176.094 -0.201 0.000 1.017 199 V CA -0.068 62.035 62.300 -0.327 0.000 0.823 199 V CB 0.417 32.138 31.823 -0.170 0.000 1.010 199 V HN 0.825 nan 8.190 nan 0.000 0.443 200 A N 4.151 126.842 122.820 -0.215 0.000 2.311 200 A HA 0.776 5.092 4.320 -0.007 0.000 0.334 200 A C -0.421 177.068 177.584 -0.159 0.000 1.139 200 A CA -0.609 51.359 52.037 -0.116 0.000 0.830 200 A CB 0.858 19.782 19.000 -0.126 0.000 1.234 200 A HN 0.872 nan 8.150 nan 0.000 0.483 201 H N 1.392 120.326 119.070 -0.226 0.000 2.587 201 H HA 0.309 4.861 4.556 -0.008 0.000 0.325 201 H C -1.249 173.852 175.328 -0.377 0.000 1.012 201 H CA -0.381 55.466 56.048 -0.335 0.000 1.213 201 H CB 1.595 31.000 29.762 -0.594 0.000 1.431 201 H HN 0.487 nan 8.280 nan 0.000 0.492 202 L N 5.508 126.683 121.223 -0.080 0.000 2.259 202 L HA 0.212 4.547 4.340 -0.007 0.000 0.288 202 L C -0.461 176.509 176.870 0.167 0.000 1.051 202 L CA -0.414 54.419 54.840 -0.012 0.000 0.824 202 L CB -0.040 42.023 42.059 0.008 0.000 1.206 202 L HN 0.694 nan 8.230 nan 0.000 0.429 203 H N 4.652 123.732 119.070 0.018 0.000 2.439 203 H HA 0.481 5.033 4.556 -0.008 0.000 0.239 203 H C -0.274 175.046 175.328 -0.015 0.000 1.432 203 H CA -0.645 55.407 56.048 0.007 0.000 1.373 203 H CB 1.006 30.773 29.762 0.008 0.000 1.463 203 H HN 0.711 nan 8.280 nan 0.000 0.530 204 A N 3.256 126.131 122.820 0.092 0.000 2.350 204 A HA 0.567 4.883 4.320 -0.007 0.000 0.318 204 A C -2.465 175.120 177.584 0.001 0.000 1.132 204 A CA -1.912 50.142 52.037 0.029 0.000 0.811 204 A CB 1.250 20.256 19.000 0.009 0.000 1.313 204 A HN 0.301 nan 8.150 nan 0.000 0.454 205 P HA 0.103 nan 4.420 nan 0.000 0.274 205 P C 0.778 178.057 177.300 -0.036 0.000 1.246 205 P CA 0.287 63.363 63.100 -0.039 0.000 0.795 205 P CB 0.411 32.087 31.700 -0.040 0.000 1.006 206 T N -2.083 112.442 114.554 -0.049 0.000 2.996 206 T HA -0.110 4.236 4.350 -0.007 0.000 0.271 206 T C 2.008 176.692 174.700 -0.026 0.000 1.126 206 T CA 1.353 63.432 62.100 -0.034 0.000 1.103 206 T CB -1.288 67.552 68.868 -0.047 0.000 0.870 206 T HN 0.547 nan 8.240 nan 0.000 0.528 207 G N 1.240 110.022 108.800 -0.029 0.000 2.404 207 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.215 207 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.215 207 G C 0.812 175.707 174.900 -0.009 0.000 1.174 207 G CA 0.373 45.462 45.100 -0.017 0.000 0.780 207 G HN 0.611 nan 8.290 nan 0.000 0.537 208 S N 0.492 116.184 115.700 -0.013 0.000 2.558 208 S HA 0.360 4.825 4.470 -0.007 0.000 0.288 208 S C 1.190 175.775 174.600 -0.024 0.000 1.318 208 S CA 0.124 58.314 58.200 -0.016 0.000 1.056 208 S CB 0.782 63.967 63.200 -0.026 0.000 0.853 208 S HN 0.439 nan 8.310 nan 0.000 0.505 209 G N 4.238 113.025 108.800 -0.022 0.000 3.401 209 G HA2 0.116 4.071 3.960 -0.007 0.000 0.251 209 G HA3 0.116 4.071 3.960 -0.007 0.000 0.251 209 G C 0.881 175.718 174.900 -0.105 0.000 0.960 209 G CA -0.480 44.596 45.100 -0.040 0.000 1.900 209 G HN 0.888 nan 8.290 nan 0.000 0.645 210 K N -0.015 120.324 120.400 -0.102 0.000 2.127 210 K HA -0.138 4.177 4.320 -0.007 0.000 0.208 210 K C 2.266 178.742 176.600 -0.206 0.000 1.047 210 K CA 1.543 57.754 56.287 -0.127 0.000 0.927 210 K CB 0.057 32.510 32.500 -0.079 0.000 0.716 210 K HN 0.346 nan 8.250 nan 0.000 0.450 211 S N -1.052 114.457 115.700 -0.317 0.000 2.524 211 S HA 0.022 4.488 4.470 -0.007 0.000 0.215 211 S C 1.329 175.684 174.600 -0.409 0.000 0.986 211 S CA 0.763 58.617 58.200 -0.577 0.000 0.911 211 S CB 0.347 62.714 63.200 -1.389 0.000 0.805 211 S HN 0.532 nan 8.310 nan 0.000 0.501 212 T N -1.045 113.382 114.554 -0.212 0.000 3.321 212 T HA 0.277 4.623 4.350 -0.007 0.000 0.251 212 T C 1.490 176.024 174.700 -0.277 0.000 0.999 212 T CA -0.189 61.880 62.100 -0.052 0.000 1.186 212 T CB -0.318 68.658 68.868 0.180 0.000 1.163 212 T HN 0.034 nan 8.240 nan 0.000 0.399 213 K N 1.185 121.447 120.400 -0.230 0.000 2.097 213 K HA 0.043 4.359 4.320 -0.007 0.000 0.206 213 K C 2.314 178.756 176.600 -0.265 0.000 1.049 213 K CA 1.280 57.399 56.287 -0.280 0.000 0.933 213 K CB -0.544 31.940 32.500 -0.027 0.000 0.717 213 K HN 0.174 nan 8.250 nan 0.000 0.442 214 V N 1.524 121.289 119.914 -0.248 0.000 2.237 214 V HA -0.178 3.938 4.120 -0.007 0.000 0.245 214 V C -1.012 174.858 176.094 -0.374 0.000 1.046 214 V CA 1.781 63.870 62.300 -0.351 0.000 1.007 214 V CB -1.228 30.421 31.823 -0.290 0.000 0.638 214 V HN 0.183 nan 8.190 nan 0.000 0.445 215 P HA -0.144 nan 4.420 nan 0.000 0.216 215 P C 1.650 178.921 177.300 -0.048 0.000 1.150 215 P CA 1.981 65.040 63.100 -0.067 0.000 0.837 215 P CB -0.164 31.451 31.700 -0.143 0.000 0.786 216 A N 0.098 122.845 122.820 -0.121 0.000 1.902 216 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 216 A C 2.336 179.894 177.584 -0.042 0.000 1.181 216 A CA 2.168 54.157 52.037 -0.080 0.000 0.623 216 A CB -1.613 17.264 19.000 -0.205 0.000 0.818 216 A HN 0.201 nan 8.150 nan 0.000 0.443 217 A N -1.313 121.432 122.820 -0.125 0.000 1.877 217 A HA -0.079 4.236 4.320 -0.007 0.000 0.216 217 A C 2.083 179.663 177.584 -0.007 0.000 1.186 217 A CA 1.654 53.621 52.037 -0.116 0.000 0.620 217 A CB -0.796 18.048 19.000 -0.260 0.000 0.822 217 A HN 0.557 nan 8.150 nan 0.000 0.443 218 Y N -0.185 120.117 120.300 0.003 0.000 2.293 218 Y HA 0.025 4.571 4.550 -0.007 0.000 0.291 218 Y C 2.872 178.852 175.900 0.133 0.000 1.137 218 Y CA 0.171 58.302 58.100 0.052 0.000 1.202 218 Y CB -0.908 37.540 38.460 -0.020 0.000 0.990 218 Y HN 0.330 nan 8.280 nan 0.000 0.537 219 A N -0.011 122.946 122.820 0.228 0.000 1.930 219 A HA -0.054 4.261 4.320 -0.007 0.000 0.217 219 A C 2.457 180.114 177.584 0.121 0.000 1.175 219 A CA 1.596 53.727 52.037 0.155 0.000 0.627 219 A CB -1.081 17.977 19.000 0.098 0.000 0.815 219 A HN 0.346 nan 8.150 nan 0.000 0.443 220 A N -0.711 122.173 122.820 0.107 0.000 2.067 220 A HA -0.149 4.167 4.320 -0.007 0.000 0.219 220 A C 1.935 179.573 177.584 0.090 0.000 1.158 220 A CA 1.428 53.513 52.037 0.079 0.000 0.661 220 A CB -0.418 18.619 19.000 0.061 0.000 0.801 220 A HN 0.670 nan 8.150 nan 0.000 0.452 221 Q N -1.666 118.229 119.800 0.159 0.000 2.403 221 Q HA 0.269 4.604 4.340 -0.007 0.000 0.203 221 Q C 1.054 177.078 176.000 0.041 0.000 0.932 221 Q CA 0.358 56.267 55.803 0.176 0.000 0.945 221 Q CB 0.189 29.159 28.738 0.386 0.000 1.045 221 Q HN 0.843 nan 8.270 nan 0.000 0.511 222 G N 0.067 108.874 108.800 0.012 0.000 2.157 222 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.239 222 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.239 222 G C -0.447 174.308 174.900 -0.241 0.000 0.982 222 G CA -0.418 44.603 45.100 -0.132 0.000 0.650 222 G HN 0.279 nan 8.290 nan 0.000 0.527 223 Y N 0.735 121.055 120.300 0.034 0.000 2.310 223 Y HA 0.556 5.102 4.550 -0.008 0.000 0.326 223 Y C 1.036 176.955 175.900 0.033 0.000 1.151 223 Y CA -0.417 57.692 58.100 0.014 0.000 1.195 223 Y CB 1.016 39.459 38.460 -0.029 0.000 1.210 223 Y HN -0.011 nan 8.280 nan 0.000 0.483 224 K N 2.597 123.119 120.400 0.203 0.000 2.262 224 K HA 0.441 4.757 4.320 -0.007 0.000 0.282 224 K C -0.955 175.801 176.600 0.260 0.000 1.066 224 K CA -0.572 55.831 56.287 0.195 0.000 0.901 224 K CB 1.389 33.967 32.500 0.130 0.000 1.089 224 K HN 0.423 nan 8.250 nan 0.000 0.476 225 V N 4.922 124.943 119.914 0.178 0.000 2.581 225 V HA 0.540 4.655 4.120 -0.007 0.000 0.303 225 V C -1.485 174.474 176.094 -0.224 0.000 1.041 225 V CA -1.041 61.257 62.300 -0.002 0.000 0.907 225 V CB 1.551 33.364 31.823 -0.017 0.000 0.994 225 V HN 0.634 nan 8.190 nan 0.000 0.442 226 L N 7.037 127.940 121.223 -0.534 0.000 2.325 226 L HA 0.738 5.073 4.340 -0.007 0.000 0.281 226 L C -0.933 175.608 176.870 -0.548 0.000 1.004 226 L CA -0.055 54.304 54.840 -0.802 0.000 0.823 226 L CB 1.861 43.100 42.059 -1.365 0.000 1.236 226 L HN 0.557 nan 8.230 nan 0.000 0.415 227 V N 6.465 126.048 119.914 -0.552 0.000 2.357 227 V HA 0.468 4.584 4.120 -0.007 0.000 0.284 227 V C -0.005 175.852 176.094 -0.395 0.000 1.018 227 V CA -0.546 61.467 62.300 -0.479 0.000 0.841 227 V CB 1.160 32.607 31.823 -0.628 0.000 0.991 227 V HN 0.611 nan 8.190 nan 0.000 0.437 228 L N 4.959 125.913 121.223 -0.448 0.000 2.317 228 L HA 0.648 4.983 4.340 -0.007 0.000 0.281 228 L C -0.379 176.036 176.870 -0.758 0.000 1.024 228 L CA -0.352 54.082 54.840 -0.677 0.000 0.810 228 L CB 1.864 43.341 42.059 -0.971 0.000 1.240 228 L HN 0.653 nan 8.230 nan 0.000 0.427 229 N N 1.705 119.989 118.700 -0.694 0.000 2.416 229 N HA 0.405 5.141 4.740 -0.007 0.000 0.276 229 N C -2.250 173.112 175.510 -0.247 0.000 1.261 229 N CA -1.060 51.787 53.050 -0.339 0.000 0.790 229 N CB 2.403 40.908 38.487 0.031 0.000 1.554 229 N HN 0.166 nan 8.380 nan 0.000 0.481 230 P HA -0.038 nan 4.420 nan 0.000 0.218 230 P C -0.375 176.954 177.300 0.049 0.000 1.152 230 P CA 0.911 64.096 63.100 0.141 0.000 0.826 230 P CB 0.209 31.979 31.700 0.117 0.000 0.790 231 S N -1.195 114.523 115.700 0.030 0.000 2.578 231 S HA 0.255 4.720 4.470 -0.007 0.000 0.283 231 S C 1.039 175.638 174.600 -0.001 0.000 1.195 231 S CA -0.694 57.513 58.200 0.011 0.000 1.050 231 S CB 1.522 64.726 63.200 0.007 0.000 1.012 231 S HN -0.072 nan 8.310 nan 0.000 0.511 232 V N 2.122 122.031 119.914 -0.008 0.000 2.548 232 V HA 0.018 4.134 4.120 -0.007 0.000 0.249 232 V C 2.412 178.486 176.094 -0.033 0.000 1.055 232 V CA 2.185 64.478 62.300 -0.012 0.000 1.065 232 V CB -1.156 30.660 31.823 -0.012 0.000 0.681 232 V HN 1.056 nan 8.190 nan 0.000 0.462 233 A N 0.463 123.261 122.820 -0.037 0.000 1.865 233 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 233 A C 2.494 179.993 177.584 -0.142 0.000 1.191 233 A CA 2.605 54.603 52.037 -0.065 0.000 0.623 233 A CB -1.296 17.683 19.000 -0.035 0.000 0.826 233 A HN 0.905 nan 8.150 nan 0.000 0.444 234 A N -1.236 121.497 122.820 -0.145 0.000 1.841 234 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 234 A C 2.327 179.754 177.584 -0.262 0.000 1.199 234 A CA 2.527 54.391 52.037 -0.289 0.000 0.621 234 A CB -1.583 17.389 19.000 -0.047 0.000 0.835 234 A HN 0.435 nan 8.150 nan 0.000 0.445 235 T N 0.619 115.181 114.554 0.013 0.000 2.624 235 T HA -0.202 4.144 4.350 -0.007 0.000 0.268 235 T C 1.803 176.489 174.700 -0.023 0.000 1.041 235 T CA 1.833 64.000 62.100 0.112 0.000 1.159 235 T CB -0.545 68.378 68.868 0.091 0.000 0.863 235 T HN 0.356 nan 8.240 nan 0.000 0.434 236 L N 0.354 121.538 121.223 -0.065 0.000 2.131 236 L HA -0.025 4.310 4.340 -0.007 0.000 0.210 236 L C 2.943 179.725 176.870 -0.146 0.000 1.092 236 L CA 1.255 56.049 54.840 -0.077 0.000 0.759 236 L CB -0.797 41.228 42.059 -0.057 0.000 0.903 236 L HN 0.376 nan 8.230 nan 0.000 0.435 237 G N -0.655 107.993 108.800 -0.254 0.000 2.421 237 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.217 237 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.217 237 G C 1.269 175.953 174.900 -0.360 0.000 1.143 237 G CA 0.173 45.076 45.100 -0.329 0.000 0.784 237 G HN 0.194 nan 8.290 nan 0.000 0.541 238 F N 1.705 121.476 119.950 -0.298 0.000 2.293 238 F HA 0.125 4.647 4.527 -0.008 0.000 0.300 238 F C 2.715 178.182 175.800 -0.555 0.000 1.086 238 F CA 0.428 58.127 58.000 -0.500 0.000 1.375 238 F CB -0.567 37.881 39.000 -0.920 0.000 1.045 238 F HN 0.170 nan 8.300 nan 0.000 0.516 239 G N -0.433 108.177 108.800 -0.316 0.000 2.394 239 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.215 239 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.215 239 G C 1.926 176.821 174.900 -0.008 0.000 1.165 239 G CA 0.783 45.805 45.100 -0.131 0.000 0.784 239 G HN 0.419 nan 8.290 nan 0.000 0.535 240 A N 0.338 123.150 122.820 -0.013 0.000 1.835 240 A HA -0.066 4.250 4.320 -0.007 0.000 0.215 240 A C 2.183 179.804 177.584 0.061 0.000 1.199 240 A CA 1.768 53.815 52.037 0.017 0.000 0.615 240 A CB -1.012 17.989 19.000 0.001 0.000 0.838 240 A HN 0.420 nan 8.150 nan 0.000 0.444 241 Y N 0.252 120.543 120.300 -0.015 0.000 2.040 241 Y HA -0.347 4.199 4.550 -0.007 0.000 0.275 241 Y C 2.487 178.448 175.900 0.101 0.000 1.171 241 Y CA 2.569 60.694 58.100 0.043 0.000 1.123 241 Y CB -0.326 38.187 38.460 0.089 0.000 0.963 241 Y HN 0.251 nan 8.280 nan 0.000 0.493 242 M N -0.378 119.368 119.600 0.242 0.000 2.089 242 M HA -0.294 4.181 4.480 -0.007 0.000 0.257 242 M C 2.317 178.661 176.300 0.074 0.000 1.071 242 M CA 2.087 57.520 55.300 0.220 0.000 1.096 242 M CB -1.668 31.089 32.600 0.263 0.000 1.330 242 M HN 0.270 nan 8.290 nan 0.000 0.403 243 S N 1.094 116.819 115.700 0.042 0.000 2.368 243 S HA -0.213 4.253 4.470 -0.007 0.000 0.226 243 S C 1.752 176.325 174.600 -0.046 0.000 1.044 243 S CA 2.116 60.323 58.200 0.011 0.000 1.062 243 S CB -0.310 62.896 63.200 0.010 0.000 0.931 243 S HN 0.571 nan 8.310 nan 0.000 0.440 244 K N 2.016 122.351 120.400 -0.108 0.000 1.997 244 K HA 0.309 4.625 4.320 -0.007 0.000 0.212 244 K C 2.264 178.707 176.600 -0.261 0.000 1.033 244 K CA 0.980 57.172 56.287 -0.158 0.000 0.950 244 K CB -0.796 31.607 32.500 -0.161 0.000 0.751 244 K HN 0.202 nan 8.250 nan 0.000 0.444 245 A N 1.172 123.691 122.820 -0.502 0.000 2.194 245 A HA -0.154 4.161 4.320 -0.007 0.000 0.220 245 A C 0.880 177.991 177.584 -0.788 0.000 1.162 245 A CA 1.349 52.916 52.037 -0.783 0.000 0.674 245 A CB -0.634 17.374 19.000 -1.654 0.000 0.789 245 A HN 0.518 nan 8.150 nan 0.000 0.470 246 H N -2.713 116.239 119.070 -0.196 0.000 3.124 246 H HA 0.226 4.777 4.556 -0.007 0.000 0.250 246 H C 1.423 176.737 175.328 -0.024 0.000 1.184 246 H CA 0.223 56.235 56.048 -0.060 0.000 1.013 246 H CB -0.034 29.740 29.762 0.020 0.000 1.891 246 H HN 0.551 nan 8.280 nan 0.000 0.687 247 G N 1.725 110.538 108.800 0.021 0.000 2.280 247 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.282 247 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.282 247 G C 0.208 175.143 174.900 0.059 0.000 1.000 247 G CA 0.898 46.013 45.100 0.026 0.000 0.751 247 G HN 0.239 nan 8.290 nan 0.000 0.515 248 V N 0.173 120.143 119.914 0.093 0.000 2.384 248 V HA 0.422 4.538 4.120 -0.007 0.000 0.287 248 V C -0.537 175.622 176.094 0.108 0.000 1.020 248 V CA -0.628 61.736 62.300 0.107 0.000 0.850 248 V CB 1.845 33.752 31.823 0.141 0.000 0.987 248 V HN 0.279 nan 8.190 nan 0.000 0.436 249 D N 7.747 128.203 120.400 0.092 0.000 2.443 249 D HA 0.392 5.027 4.640 -0.007 0.000 0.221 249 D C -2.378 173.994 176.300 0.120 0.000 1.097 249 D CA -0.928 53.126 54.000 0.090 0.000 0.865 249 D CB 1.399 42.236 40.800 0.062 0.000 1.034 249 D HN 0.377 nan 8.370 nan 0.000 0.511 250 P HA 0.174 nan 4.420 nan 0.000 0.281 250 P C -0.693 176.722 177.300 0.191 0.000 1.281 250 P CA -0.760 62.474 63.100 0.224 0.000 0.811 250 P CB 1.238 33.202 31.700 0.440 0.000 1.154 251 N N 0.744 119.557 118.700 0.190 0.000 2.472 251 N HA 0.264 5.000 4.740 -0.007 0.000 0.277 251 N C -0.390 175.242 175.510 0.204 0.000 1.081 251 N CA -0.329 52.814 53.050 0.155 0.000 0.973 251 N CB 0.878 39.446 38.487 0.135 0.000 1.105 251 N HN 0.310 nan 8.380 nan 0.000 0.470 252 I N 2.740 123.404 120.570 0.157 0.000 2.405 252 I HA 0.240 4.405 4.170 -0.007 0.000 0.280 252 I C 0.193 176.377 176.117 0.112 0.000 1.027 252 I CA -0.359 61.034 61.300 0.155 0.000 1.161 252 I CB 0.743 38.801 38.000 0.097 0.000 1.300 252 I HN 0.276 nan 8.210 nan 0.000 0.463 253 R N 4.179 124.751 120.500 0.119 0.000 2.229 253 R HA 0.657 4.992 4.340 -0.007 0.000 0.332 253 R C -0.507 175.836 176.300 0.072 0.000 0.989 253 R CA -0.296 55.859 56.100 0.091 0.000 0.842 253 R CB 1.678 32.038 30.300 0.100 0.000 1.119 253 R HN 0.448 nan 8.270 nan 0.000 0.456 254 T N 0.515 115.102 114.554 0.054 0.000 2.916 254 T HA 0.299 4.645 4.350 -0.007 0.000 0.305 254 T C -0.051 174.666 174.700 0.028 0.000 1.119 254 T CA -0.785 61.336 62.100 0.036 0.000 1.008 254 T CB 2.017 70.900 68.868 0.025 0.000 1.129 254 T HN 0.684 nan 8.240 nan 0.000 0.480 255 G N 0.491 109.299 108.800 0.014 0.000 2.716 255 G HA2 0.481 4.436 3.960 -0.007 0.000 0.296 255 G HA3 0.481 4.436 3.960 -0.007 0.000 0.296 255 G C 0.533 175.434 174.900 0.001 0.000 0.811 255 G CA 0.086 45.190 45.100 0.007 0.000 1.758 255 G HN 0.854 nan 8.290 nan 0.000 0.512 256 V N 1.912 121.834 119.914 0.013 0.000 5.255 256 V HA 0.117 4.232 4.120 -0.007 0.000 0.750 256 V C -0.098 176.006 176.094 0.017 0.000 2.395 256 V CA 0.622 62.930 62.300 0.012 0.000 3.588 256 V CB -0.951 30.873 31.823 0.003 0.000 0.867 256 V HN 0.744 nan 8.190 nan 0.000 0.520 257 R N 0.453 120.966 120.500 0.021 0.000 2.603 257 R HA 0.533 4.868 4.340 -0.007 0.000 0.280 257 R C -1.321 175.000 176.300 0.035 0.000 1.185 257 R CA 0.514 56.629 56.100 0.025 0.000 1.039 257 R CB 1.899 32.210 30.300 0.019 0.000 1.247 257 R HN 0.268 nan 8.270 nan 0.000 0.413 258 T N 5.617 120.194 114.554 0.039 0.000 3.250 258 T HA 0.368 4.713 4.350 -0.007 0.000 0.391 258 T C 0.299 175.028 174.700 0.050 0.000 1.502 258 T CA -0.381 61.749 62.100 0.049 0.000 1.320 258 T CB -0.027 68.870 68.868 0.049 0.000 1.102 258 T HN 0.379 nan 8.240 nan 0.000 0.610 259 I N 2.634 123.237 120.570 0.055 0.000 2.452 259 I HA 0.203 4.368 4.170 -0.007 0.000 0.287 259 I C 0.795 176.951 176.117 0.064 0.000 1.079 259 I CA 0.076 61.408 61.300 0.054 0.000 1.387 259 I CB 0.802 38.834 38.000 0.054 0.000 1.404 259 I HN 0.364 nan 8.210 nan 0.000 0.522 260 T N 4.518 119.104 114.554 0.054 0.000 2.809 260 T HA 0.493 4.839 4.350 -0.007 0.000 0.284 260 T C -0.231 174.498 174.700 0.048 0.000 0.992 260 T CA -0.471 61.662 62.100 0.055 0.000 0.957 260 T CB 0.468 69.364 68.868 0.047 0.000 0.942 260 T HN 0.715 nan 8.240 nan 0.000 0.439 261 T N 1.451 116.038 114.554 0.054 0.000 3.446 261 T HA 0.446 4.791 4.350 -0.007 0.000 0.289 261 T C 0.852 175.580 174.700 0.046 0.000 1.203 261 T CA -0.300 61.828 62.100 0.046 0.000 1.645 261 T CB -0.016 68.882 68.868 0.050 0.000 0.841 261 T HN 0.960 nan 8.240 nan 0.000 0.617 262 G N 1.834 110.656 108.800 0.036 0.000 2.465 262 G HA2 0.103 4.058 3.960 -0.007 0.000 0.310 262 G HA3 0.103 4.058 3.960 -0.007 0.000 0.310 262 G C 0.089 175.010 174.900 0.035 0.000 0.299 262 G CA 0.722 45.839 45.100 0.029 0.000 1.113 262 G HN 1.047 nan 8.290 nan 0.000 0.469 263 S N 1.965 117.696 115.700 0.051 0.000 2.548 263 S HA 0.706 5.171 4.470 -0.007 0.000 0.286 263 S C -1.172 173.470 174.600 0.069 0.000 1.098 263 S CA -1.330 56.906 58.200 0.060 0.000 0.930 263 S CB 1.970 65.217 63.200 0.079 0.000 1.070 263 S HN 0.045 nan 8.310 nan 0.000 0.480 264 P HA 0.087 nan 4.420 nan 0.000 0.218 264 P C -0.341 177.029 177.300 0.117 0.000 1.148 264 P CA 0.991 64.141 63.100 0.084 0.000 0.822 264 P CB -0.014 31.730 31.700 0.073 0.000 0.784 265 I N -0.771 119.846 120.570 0.079 0.000 2.325 265 I HA 0.158 4.324 4.170 -0.007 0.000 0.291 265 I C 0.049 176.168 176.117 0.003 0.000 1.019 265 I CA 0.009 61.309 61.300 -0.001 0.000 1.302 265 I CB 1.036 39.028 38.000 -0.013 0.000 1.401 265 I HN -0.263 nan 8.210 nan 0.000 0.485 266 T N 5.457 119.954 114.554 -0.094 0.000 2.841 266 T HA 0.479 4.824 4.350 -0.007 0.000 0.285 266 T C -0.882 173.666 174.700 -0.253 0.000 0.991 266 T CA -0.440 61.645 62.100 -0.025 0.000 0.966 266 T CB 0.765 69.728 68.868 0.157 0.000 0.962 266 T HN 0.173 nan 8.240 nan 0.000 0.438 267 Y N 1.551 121.855 120.300 0.008 0.000 2.360 267 Y HA 0.662 5.207 4.550 -0.008 0.000 0.337 267 Y C 0.706 176.596 175.900 -0.017 0.000 1.039 267 Y CA -0.318 57.770 58.100 -0.020 0.000 1.109 267 Y CB 1.965 40.457 38.460 0.054 0.000 1.201 267 Y HN 0.598 nan 8.280 nan 0.000 0.458 268 S N 0.848 116.586 115.700 0.063 0.000 2.565 268 S HA 0.574 5.040 4.470 -0.007 0.000 0.269 268 S C -0.979 173.578 174.600 -0.070 0.000 1.153 268 S CA -0.800 57.415 58.200 0.026 0.000 0.835 268 S CB 0.916 64.136 63.200 0.034 0.000 1.122 268 S HN 0.684 nan 8.310 nan 0.000 0.462 269 T N 1.552 116.082 114.554 -0.040 0.000 2.922 269 T HA 0.469 4.815 4.350 -0.007 0.000 0.285 269 T C 0.770 175.435 174.700 -0.060 0.000 1.005 269 T CA -0.362 61.680 62.100 -0.096 0.000 1.061 269 T CB 0.438 69.300 68.868 -0.011 0.000 1.007 269 T HN 0.581 nan 8.240 nan 0.000 0.502 270 Y N 1.935 122.230 120.300 -0.009 0.000 2.151 270 Y HA -0.042 4.503 4.550 -0.007 0.000 0.284 270 Y C 2.758 178.699 175.900 0.069 0.000 1.166 270 Y CA 1.966 60.066 58.100 -0.000 0.000 1.163 270 Y CB -1.190 37.231 38.460 -0.066 0.000 0.974 270 Y HN 0.909 nan 8.280 nan 0.000 0.511 271 G N -0.584 108.322 108.800 0.175 0.000 2.421 271 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.216 271 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.216 271 G C 1.836 176.791 174.900 0.091 0.000 1.171 271 G CA 0.849 46.012 45.100 0.105 0.000 0.775 271 G HN 0.206 nan 8.290 nan 0.000 0.543 272 K N -0.225 120.228 120.400 0.088 0.000 2.155 272 K HA -0.018 4.297 4.320 -0.007 0.000 0.203 272 K C 2.113 178.768 176.600 0.091 0.000 1.052 272 K CA 0.512 56.847 56.287 0.080 0.000 0.948 272 K CB -0.294 32.247 32.500 0.068 0.000 0.728 272 K HN 0.346 nan 8.250 nan 0.000 0.448 273 F N 1.819 121.752 119.950 -0.030 0.000 2.046 273 F HA -0.214 4.308 4.527 -0.007 0.000 0.297 273 F C 1.950 177.702 175.800 -0.079 0.000 1.123 273 F CA 1.420 59.398 58.000 -0.037 0.000 1.199 273 F CB -0.580 38.399 39.000 -0.034 0.000 0.972 273 F HN -0.103 nan 8.300 nan 0.000 0.474 274 L N 0.210 121.300 121.223 -0.222 0.000 2.081 274 L HA -0.249 4.086 4.340 -0.007 0.000 0.212 274 L C 2.737 179.337 176.870 -0.450 0.000 1.080 274 L CA 1.341 55.847 54.840 -0.556 0.000 0.754 274 L CB -1.074 40.483 42.059 -0.838 0.000 0.893 274 L HN 0.361 nan 8.230 nan 0.000 0.433 275 A N -1.025 121.712 122.820 -0.137 0.000 2.014 275 A HA -0.162 4.153 4.320 -0.007 0.000 0.218 275 A C 1.562 179.162 177.584 0.026 0.000 1.163 275 A CA 1.389 53.501 52.037 0.124 0.000 0.652 275 A CB -0.285 18.842 19.000 0.212 0.000 0.808 275 A HN 0.329 nan 8.150 nan 0.000 0.449 276 D N -1.080 119.279 120.400 -0.070 0.000 2.319 276 D HA 0.282 4.918 4.640 -0.007 0.000 0.230 276 D C 1.355 177.577 176.300 -0.130 0.000 1.094 276 D CA 1.051 55.011 54.000 -0.066 0.000 0.856 276 D CB 0.151 40.927 40.800 -0.040 0.000 0.915 276 D HN 0.562 nan 8.370 nan 0.000 0.517 277 G N -0.346 108.343 108.800 -0.184 0.000 2.194 277 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.236 277 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.236 277 G C 0.873 175.580 174.900 -0.321 0.000 0.987 277 G CA 0.075 45.062 45.100 -0.188 0.000 0.635 277 G HN 0.876 nan 8.290 nan 0.000 0.520 278 G N -1.516 106.910 108.800 -0.623 0.000 2.466 278 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.218 278 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.218 278 G C 0.690 175.223 174.900 -0.612 0.000 1.237 278 G CA 0.285 44.805 45.100 -0.967 0.000 0.954 278 G HN 1.415 nan 8.290 nan 0.000 0.580 279 C N 1.664 120.877 119.300 -0.146 0.000 3.090 279 C HA 0.471 4.927 4.460 -0.007 0.000 0.493 279 C C 2.242 177.274 174.990 0.070 0.000 1.258 279 C CA 0.961 60.067 59.018 0.147 0.000 1.415 279 C CB -1.939 25.913 27.740 0.187 0.000 1.640 279 C HN 0.675 nan 8.230 nan 0.000 0.619 280 S N 0.140 115.852 115.700 0.019 0.000 2.593 280 S HA 0.268 4.734 4.470 -0.007 0.000 0.217 280 S C 0.994 175.589 174.600 -0.007 0.000 0.966 280 S CA 0.321 58.507 58.200 -0.023 0.000 0.914 280 S CB 0.081 63.248 63.200 -0.055 0.000 0.776 280 S HN 0.842 nan 8.310 nan 0.000 0.523 281 G N -1.053 107.752 108.800 0.009 0.000 2.672 281 G HA2 0.512 4.468 3.960 -0.007 0.000 0.292 281 G HA3 0.512 4.468 3.960 -0.007 0.000 0.292 281 G C -0.124 174.764 174.900 -0.020 0.000 1.375 281 G CA -0.499 44.588 45.100 -0.020 0.000 0.890 281 G HN 0.115 nan 8.290 nan 0.000 0.476 282 G N -0.487 108.293 108.800 -0.033 0.000 3.316 282 G HA2 0.486 4.442 3.960 -0.007 0.000 0.255 282 G HA3 0.486 4.442 3.960 -0.007 0.000 0.255 282 G C 0.688 175.543 174.900 -0.075 0.000 0.880 282 G CA 0.772 45.855 45.100 -0.029 0.000 1.956 282 G HN 1.153 nan 8.290 nan 0.000 0.634 283 A N 0.537 123.270 122.820 -0.144 0.000 2.538 283 A HA 0.636 4.952 4.320 -0.007 0.000 0.269 283 A C -0.465 176.801 177.584 -0.531 0.000 1.231 283 A CA -0.178 51.653 52.037 -0.344 0.000 0.948 283 A CB 0.490 19.198 19.000 -0.488 0.000 1.110 283 A HN 0.365 nan 8.150 nan 0.000 0.529 284 Y N -0.682 119.634 120.300 0.026 0.000 2.433 284 Y HA 0.367 4.913 4.550 -0.008 0.000 0.337 284 Y C 0.021 175.940 175.900 0.033 0.000 1.026 284 Y CA -1.450 56.664 58.100 0.023 0.000 1.037 284 Y CB 1.678 40.145 38.460 0.012 0.000 1.245 284 Y HN 0.129 nan 8.280 nan 0.000 0.443 285 D N 1.751 122.279 120.400 0.214 0.000 2.216 285 D HA 0.142 4.778 4.640 -0.007 0.000 0.208 285 D C 0.190 176.519 176.300 0.048 0.000 0.960 285 D CA 1.375 55.475 54.000 0.167 0.000 0.861 285 D CB 0.880 41.880 40.800 0.333 0.000 0.985 285 D HN 0.357 nan 8.370 nan 0.000 0.493 286 I N 1.148 121.718 120.570 -0.001 0.000 2.465 286 I HA 0.341 4.506 4.170 -0.007 0.000 0.291 286 I C -0.588 175.434 176.117 -0.158 0.000 1.014 286 I CA -0.632 60.565 61.300 -0.173 0.000 1.093 286 I CB 2.638 40.395 38.000 -0.406 0.000 1.267 286 I HN -0.324 nan 8.210 nan 0.000 0.431 287 I N 6.939 127.403 120.570 -0.176 0.000 2.448 287 I HA 0.386 4.552 4.170 -0.007 0.000 0.281 287 I C -0.436 175.553 176.117 -0.213 0.000 1.027 287 I CA -0.374 60.789 61.300 -0.228 0.000 1.111 287 I CB 1.597 39.490 38.000 -0.179 0.000 1.236 287 I HN 0.377 nan 8.210 nan 0.000 0.452 288 I N 5.467 125.897 120.570 -0.233 0.000 2.301 288 I HA 0.184 4.349 4.170 -0.007 0.000 0.292 288 I C -0.102 175.902 176.117 -0.190 0.000 1.046 288 I CA -0.265 60.926 61.300 -0.181 0.000 1.282 288 I CB 0.917 38.821 38.000 -0.159 0.000 1.409 288 I HN 0.575 nan 8.210 nan 0.000 0.484 289 C N 5.372 124.602 119.300 -0.117 0.000 2.158 289 C HA 0.176 4.632 4.460 -0.007 0.000 0.350 289 C C 0.597 175.605 174.990 0.029 0.000 1.064 289 C CA -0.472 58.541 59.018 -0.008 0.000 1.507 289 C CB -1.265 26.484 27.740 0.014 0.000 1.934 289 C HN 0.588 nan 8.230 nan 0.000 0.479 290 D N 1.307 121.693 120.400 -0.023 0.000 2.304 290 D HA 0.157 4.792 4.640 -0.007 0.000 0.247 290 D C 0.646 176.991 176.300 0.076 0.000 1.089 290 D CA 0.555 54.549 54.000 -0.009 0.000 0.910 290 D CB 0.665 41.405 40.800 -0.100 0.000 1.199 290 D HN 0.561 nan 8.370 nan 0.000 0.426 291 E N 0.686 120.930 120.200 0.074 0.000 2.513 291 E HA -0.240 4.106 4.350 -0.007 0.000 0.257 291 E C 1.114 177.598 176.600 -0.193 0.000 1.098 291 E CA 0.777 57.169 56.400 -0.013 0.000 0.752 291 E CB -1.789 27.909 29.700 -0.004 0.000 1.324 291 E HN 0.550 nan 8.360 nan 0.000 0.403 292 C N -1.154 118.140 119.300 -0.011 0.000 2.443 292 C HA -0.071 4.384 4.460 -0.007 0.000 0.290 292 C C 2.039 176.992 174.990 -0.062 0.000 1.476 292 C CA 0.956 59.953 59.018 -0.034 0.000 1.772 292 C CB -1.528 26.224 27.740 0.019 0.000 1.714 292 C HN 0.674 nan 8.230 nan 0.000 0.562 293 H N 0.053 119.123 119.070 0.001 0.000 2.551 293 H HA 0.296 4.847 4.556 -0.007 0.000 0.266 293 H C 0.879 176.201 175.328 -0.010 0.000 0.977 293 H CA 0.421 56.466 56.048 -0.004 0.000 1.163 293 H CB -0.707 29.037 29.762 -0.031 0.000 1.381 293 H HN 0.354 nan 8.280 nan 0.000 0.581 294 S N 1.517 116.923 115.700 -0.492 0.000 2.525 294 S HA 0.036 4.502 4.470 -0.007 0.000 0.285 294 S C 0.777 175.226 174.600 -0.251 0.000 1.283 294 S CA 0.301 58.310 58.200 -0.318 0.000 1.072 294 S CB 0.574 63.592 63.200 -0.305 0.000 0.867 294 S HN 0.695 nan 8.310 nan 0.000 0.492 295 T N -0.961 113.464 114.554 -0.215 0.000 3.264 295 T HA 0.141 4.486 4.350 -0.007 0.000 0.257 295 T C -0.030 174.445 174.700 -0.376 0.000 0.976 295 T CA -0.861 61.010 62.100 -0.382 0.000 0.908 295 T CB -0.567 68.173 68.868 -0.213 0.000 1.082 295 T HN 0.710 nan 8.240 nan 0.000 0.567 296 D N 0.280 120.499 120.400 -0.302 0.000 2.225 296 D HA 0.419 5.055 4.640 -0.007 0.000 0.249 296 D C 1.338 177.454 176.300 -0.307 0.000 1.052 296 D CA -0.597 53.258 54.000 -0.241 0.000 0.909 296 D CB 1.865 42.572 40.800 -0.154 0.000 1.186 296 D HN 0.076 nan 8.370 nan 0.000 0.431 297 A N 2.569 125.235 122.820 -0.257 0.000 1.927 297 A HA -0.221 4.094 4.320 -0.007 0.000 0.220 297 A C 2.084 179.525 177.584 -0.238 0.000 1.185 297 A CA 2.272 54.153 52.037 -0.260 0.000 0.639 297 A CB -1.133 17.750 19.000 -0.195 0.000 0.820 297 A HN 0.742 nan 8.150 nan 0.000 0.451 298 T N -0.405 114.049 114.554 -0.167 0.000 2.962 298 T HA -0.037 4.309 4.350 -0.007 0.000 0.270 298 T C 2.076 176.647 174.700 -0.214 0.000 1.088 298 T CA 1.430 63.462 62.100 -0.113 0.000 1.127 298 T CB -0.148 68.704 68.868 -0.025 0.000 0.883 298 T HN 0.483 nan 8.240 nan 0.000 0.493 299 S N 0.756 116.250 115.700 -0.343 0.000 2.388 299 S HA 0.197 4.663 4.470 -0.007 0.000 0.223 299 S C 1.986 176.209 174.600 -0.629 0.000 1.034 299 S CA 0.299 58.112 58.200 -0.646 0.000 0.963 299 S CB -0.151 62.738 63.200 -0.517 0.000 0.827 299 S HN 0.393 nan 8.310 nan 0.000 0.481 300 I N 1.187 121.416 120.570 -0.568 0.000 2.252 300 I HA -0.141 4.024 4.170 -0.007 0.000 0.245 300 I C 2.219 178.014 176.117 -0.537 0.000 1.102 300 I CA 0.795 61.632 61.300 -0.771 0.000 1.385 300 I CB -0.182 37.176 38.000 -1.071 0.000 1.064 300 I HN 0.222 nan 8.210 nan 0.000 0.414 301 L N 0.886 121.871 121.223 -0.396 0.000 2.093 301 L HA -0.033 4.303 4.340 -0.007 0.000 0.208 301 L C 2.286 179.061 176.870 -0.159 0.000 1.085 301 L CA 1.991 56.676 54.840 -0.259 0.000 0.755 301 L CB -1.079 40.847 42.059 -0.221 0.000 0.904 301 L HN 0.176 nan 8.230 nan 0.000 0.435 302 G N -0.525 108.168 108.800 -0.179 0.000 2.408 302 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.217 302 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.217 302 G C 1.605 176.476 174.900 -0.048 0.000 1.150 302 G CA 0.997 46.090 45.100 -0.011 0.000 0.776 302 G HN 0.452 nan 8.290 nan 0.000 0.542 303 I N 1.078 121.525 120.570 -0.205 0.000 2.353 303 I HA -0.001 4.165 4.170 -0.007 0.000 0.248 303 I C 2.977 179.141 176.117 0.077 0.000 1.119 303 I CA 0.864 62.117 61.300 -0.078 0.000 1.417 303 I CB -0.244 37.727 38.000 -0.048 0.000 1.078 303 I HN 0.234 nan 8.210 nan 0.000 0.421 304 G N 0.092 108.979 108.800 0.145 0.000 2.448 304 G HA2 -0.157 3.798 3.960 -0.007 0.000 0.218 304 G HA3 -0.157 3.798 3.960 -0.007 0.000 0.218 304 G C 1.647 176.600 174.900 0.089 0.000 1.135 304 G CA 1.005 46.199 45.100 0.157 0.000 0.784 304 G HN 0.243 nan 8.290 nan 0.000 0.543 305 T N 0.798 115.406 114.554 0.091 0.000 2.737 305 T HA -0.086 4.260 4.350 -0.007 0.000 0.265 305 T C 2.574 177.383 174.700 0.183 0.000 1.038 305 T CA 1.150 63.326 62.100 0.126 0.000 1.144 305 T CB -0.193 68.785 68.868 0.183 0.000 0.866 305 T HN 0.051 nan 8.240 nan 0.000 0.434 306 V N 1.746 121.779 119.914 0.198 0.000 2.295 306 V HA -0.113 4.002 4.120 -0.007 0.000 0.246 306 V C 2.494 178.644 176.094 0.094 0.000 1.049 306 V CA 1.481 63.864 62.300 0.138 0.000 1.024 306 V CB -0.701 31.104 31.823 -0.031 0.000 0.648 306 V HN 0.451 nan 8.190 nan 0.000 0.447 307 L N 0.037 121.304 121.223 0.072 0.000 2.187 307 L HA -0.227 4.109 4.340 -0.007 0.000 0.213 307 L C 2.072 178.977 176.870 0.057 0.000 1.100 307 L CA 2.014 56.900 54.840 0.076 0.000 0.765 307 L CB -0.473 41.616 42.059 0.051 0.000 0.904 307 L HN 0.452 nan 8.230 nan 0.000 0.437 308 D N -1.579 118.847 120.400 0.044 0.000 2.392 308 D HA -0.064 4.572 4.640 -0.007 0.000 0.206 308 D C 1.911 178.199 176.300 -0.020 0.000 1.046 308 D CA 0.417 54.423 54.000 0.010 0.000 0.865 308 D CB 0.442 41.255 40.800 0.022 0.000 0.969 308 D HN 0.273 nan 8.370 nan 0.000 0.509 309 Q N -0.754 119.048 119.800 0.002 0.000 2.280 309 Q HA 0.343 4.678 4.340 -0.007 0.000 0.244 309 Q C 1.886 177.867 176.000 -0.031 0.000 0.847 309 Q CA 0.331 56.127 55.803 -0.012 0.000 0.945 309 Q CB 0.659 29.415 28.738 0.031 0.000 1.115 309 Q HN 0.169 nan 8.270 nan 0.000 0.513 310 A N 2.321 125.134 122.820 -0.012 0.000 1.849 310 A HA -0.310 4.006 4.320 -0.007 0.000 0.217 310 A C 1.980 179.470 177.584 -0.158 0.000 1.202 310 A CA 2.015 54.057 52.037 0.007 0.000 0.629 310 A CB -0.647 18.444 19.000 0.151 0.000 0.834 310 A HN 0.422 nan 8.150 nan 0.000 0.447 311 E N -1.184 118.640 120.200 -0.626 0.000 2.049 311 E HA -0.209 4.137 4.350 -0.007 0.000 0.198 311 E C 2.020 178.428 176.600 -0.320 0.000 1.007 311 E CA 1.900 57.806 56.400 -0.824 0.000 0.809 311 E CB -0.252 28.610 29.700 -1.396 0.000 0.749 311 E HN 0.562 nan 8.360 nan 0.000 0.450 312 T N 0.137 114.540 114.554 -0.251 0.000 2.881 312 T HA -0.067 4.279 4.350 -0.007 0.000 0.270 312 T C 1.561 176.218 174.700 -0.073 0.000 1.068 312 T CA 1.064 63.086 62.100 -0.130 0.000 1.131 312 T CB -0.124 68.681 68.868 -0.103 0.000 0.871 312 T HN 0.308 nan 8.240 nan 0.000 0.479 313 A N 0.244 123.031 122.820 -0.055 0.000 2.238 313 A HA 0.517 4.833 4.320 -0.007 0.000 0.208 313 A C 1.763 179.353 177.584 0.009 0.000 1.177 313 A CA 0.749 52.782 52.037 -0.006 0.000 0.804 313 A CB -0.488 18.534 19.000 0.036 0.000 0.823 313 A HN 0.705 nan 8.150 nan 0.000 0.482 314 G N -2.179 106.620 108.800 -0.001 0.000 2.141 314 G HA2 0.202 4.158 3.960 -0.007 0.000 0.195 314 G HA3 0.202 4.158 3.960 -0.007 0.000 0.195 314 G C 0.145 175.090 174.900 0.075 0.000 1.012 314 G CA 0.102 45.218 45.100 0.027 0.000 0.696 314 G HN 1.500 nan 8.290 nan 0.000 0.508 315 A N -0.018 122.865 122.820 0.105 0.000 2.305 315 A HA 0.820 5.136 4.320 -0.007 0.000 0.322 315 A C 1.173 178.935 177.584 0.296 0.000 1.187 315 A CA 0.293 52.436 52.037 0.177 0.000 0.825 315 A CB 0.595 19.710 19.000 0.193 0.000 1.164 315 A HN 0.994 nan 8.150 nan 0.000 0.498 316 R N 1.397 122.002 120.500 0.175 0.000 2.237 316 R HA 0.360 4.696 4.340 -0.007 0.000 0.195 316 R C -0.385 175.846 176.300 -0.116 0.000 0.956 316 R CA 0.195 56.365 56.100 0.118 0.000 1.029 316 R CB -0.029 30.289 30.300 0.030 0.000 0.972 316 R HN 0.439 nan 8.270 nan 0.000 0.493 317 L N 0.837 121.968 121.223 -0.153 0.000 2.431 317 L HA 0.511 4.847 4.340 -0.007 0.000 0.266 317 L C -1.636 175.108 176.870 -0.210 0.000 0.978 317 L CA -0.967 53.691 54.840 -0.304 0.000 0.822 317 L CB 2.756 44.584 42.059 -0.385 0.000 1.310 317 L HN -0.137 nan 8.230 nan 0.000 0.409 318 V N 5.143 124.911 119.914 -0.243 0.000 2.447 318 V HA 0.480 4.595 4.120 -0.007 0.000 0.292 318 V C -0.741 175.231 176.094 -0.204 0.000 1.021 318 V CA -0.574 61.633 62.300 -0.155 0.000 0.850 318 V CB 2.073 33.867 31.823 -0.050 0.000 1.005 318 V HN 0.633 nan 8.190 nan 0.000 0.426 319 V N 5.882 125.690 119.914 -0.177 0.000 2.394 319 V HA 0.644 4.759 4.120 -0.007 0.000 0.282 319 V C -0.389 175.612 176.094 -0.154 0.000 1.031 319 V CA -0.424 61.779 62.300 -0.161 0.000 0.881 319 V CB 1.470 33.242 31.823 -0.085 0.000 0.982 319 V HN 0.671 nan 8.190 nan 0.000 0.451 320 L N 6.615 127.705 121.223 -0.221 0.000 2.352 320 L HA 0.686 5.022 4.340 -0.007 0.000 0.272 320 L C 0.780 177.653 176.870 0.004 0.000 1.109 320 L CA -0.099 54.636 54.840 -0.175 0.000 0.952 320 L CB 0.566 42.382 42.059 -0.405 0.000 1.314 320 L HN 0.887 nan 8.230 nan 0.000 0.427 321 A N 2.300 125.142 122.820 0.037 0.000 2.310 321 A HA 0.784 5.100 4.320 -0.007 0.000 0.299 321 A C 0.072 177.743 177.584 0.144 0.000 1.147 321 A CA -0.234 51.865 52.037 0.104 0.000 0.818 321 A CB 1.345 20.361 19.000 0.027 0.000 1.096 321 A HN 0.508 nan 8.150 nan 0.000 0.495 322 T N -0.250 114.406 114.554 0.169 0.000 2.927 322 T HA 0.464 4.809 4.350 -0.007 0.000 0.350 322 T C 0.087 174.787 174.700 -0.001 0.000 1.746 322 T CA 0.364 62.541 62.100 0.128 0.000 1.081 322 T CB 0.730 69.697 68.868 0.164 0.000 1.551 322 T HN 1.583 nan 8.240 nan 0.000 0.489 323 A N 1.804 124.580 122.820 -0.073 0.000 2.267 323 A HA 0.435 4.751 4.320 -0.007 0.000 0.213 323 A C 0.760 178.223 177.584 -0.201 0.000 1.192 323 A CA 0.450 52.420 52.037 -0.112 0.000 0.851 323 A CB 0.135 19.074 19.000 -0.102 0.000 0.881 323 A HN 0.803 nan 8.150 nan 0.000 0.494 324 T N 2.057 116.425 114.554 -0.310 0.000 3.327 324 T HA 0.400 4.746 4.350 -0.007 0.000 0.373 324 T C -2.996 171.529 174.700 -0.292 0.000 1.589 324 T CA -1.196 60.705 62.100 -0.333 0.000 1.497 324 T CB 1.136 69.721 68.868 -0.473 0.000 1.032 324 T HN 0.027 nan 8.240 nan 0.000 0.640 325 P HA 0.235 nan 4.420 nan 0.000 0.271 325 P C -2.581 174.629 177.300 -0.150 0.000 1.233 325 P CA -1.331 61.545 63.100 -0.373 0.000 0.789 325 P CB -0.244 31.158 31.700 -0.498 0.000 0.951 326 P HA 0.091 nan 4.420 nan 0.000 0.268 326 P C 0.815 178.100 177.300 -0.026 0.000 1.204 326 P CA 1.343 64.437 63.100 -0.011 0.000 0.768 326 P CB 0.068 31.787 31.700 0.031 0.000 0.842 327 G N 1.380 110.168 108.800 -0.021 0.000 2.176 327 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.232 327 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.232 327 G C 0.522 175.397 174.900 -0.041 0.000 0.986 327 G CA -0.173 44.912 45.100 -0.025 0.000 0.643 327 G HN 0.596 nan 8.290 nan 0.000 0.522 328 S N 0.080 115.744 115.700 -0.060 0.000 2.564 328 S HA 0.541 5.006 4.470 -0.007 0.000 0.278 328 S C 0.625 175.183 174.600 -0.071 0.000 1.333 328 S CA 0.243 58.398 58.200 -0.076 0.000 1.048 328 S CB 1.336 64.469 63.200 -0.111 0.000 0.900 328 S HN 1.505 nan 8.310 nan 0.000 0.505 329 V N 1.746 121.618 119.914 -0.070 0.000 2.667 329 V HA 0.754 4.869 4.120 -0.007 0.000 0.308 329 V C 0.409 176.451 176.094 -0.086 0.000 1.048 329 V CA -1.075 61.182 62.300 -0.071 0.000 0.928 329 V CB 1.130 32.919 31.823 -0.057 0.000 1.004 329 V HN 0.882 nan 8.190 nan 0.000 0.444 330 T N 1.865 116.359 114.554 -0.100 0.000 2.928 330 T HA 0.405 4.750 4.350 -0.007 0.000 0.305 330 T C 0.690 175.332 174.700 -0.097 0.000 1.035 330 T CA 0.316 62.346 62.100 -0.116 0.000 1.145 330 T CB 0.932 69.710 68.868 -0.149 0.000 0.963 330 T HN 1.332 nan 8.240 nan 0.000 0.545 331 V N 1.503 121.364 119.914 -0.089 0.000 5.409 331 V HA 0.816 4.932 4.120 -0.007 0.000 0.160 331 V C 0.815 176.884 176.094 -0.042 0.000 1.399 331 V CA 0.230 62.495 62.300 -0.059 0.000 1.277 331 V CB -0.464 31.329 31.823 -0.050 0.000 1.731 331 V HN 1.476 nan 8.190 nan 0.000 0.376 332 S N -0.293 115.402 115.700 -0.008 0.000 2.636 332 S HA 0.484 4.950 4.470 -0.007 0.000 0.266 332 S C -1.537 173.163 174.600 0.166 0.000 1.116 332 S CA -0.112 58.134 58.200 0.077 0.000 0.893 332 S CB 1.200 64.435 63.200 0.058 0.000 1.171 332 S HN 2.159 nan 8.310 nan 0.000 0.482 333 H N -1.893 117.160 119.070 -0.028 0.000 3.222 333 H HA 0.436 4.988 4.556 -0.007 0.000 0.315 333 H C -3.592 171.734 175.328 -0.003 0.000 1.116 333 H CA -1.270 54.768 56.048 -0.016 0.000 1.511 333 H CB 0.050 29.801 29.762 -0.019 0.000 2.059 333 H HN 0.421 nan 8.280 nan 0.000 0.420 334 P HA 0.003 nan 4.420 nan 0.000 0.301 334 P C 0.727 177.920 177.300 -0.178 0.000 1.560 334 P CA 0.513 63.550 63.100 -0.106 0.000 0.784 334 P CB -0.218 31.462 31.700 -0.034 0.000 1.715 335 N N 0.135 118.594 118.700 -0.402 0.000 2.203 335 N HA 0.098 4.833 4.740 -0.007 0.000 0.207 335 N C -0.276 175.044 175.510 -0.315 0.000 1.130 335 N CA 0.099 52.951 53.050 -0.331 0.000 0.861 335 N CB 0.512 38.785 38.487 -0.358 0.000 1.005 335 N HN 0.181 nan 8.380 nan 0.000 0.507 336 I N 0.971 121.356 120.570 -0.309 0.000 2.548 336 I HA 0.181 4.347 4.170 -0.007 0.000 0.287 336 I C -0.619 175.490 176.117 -0.014 0.000 1.103 336 I CA -0.689 60.543 61.300 -0.113 0.000 1.049 336 I CB 2.478 40.440 38.000 -0.064 0.000 1.232 336 I HN -0.139 nan 8.210 nan 0.000 0.429 337 E N 6.705 126.931 120.200 0.044 0.000 2.115 337 E HA 0.231 4.577 4.350 -0.007 0.000 0.282 337 E C -0.793 175.897 176.600 0.151 0.000 0.987 337 E CA -0.293 56.151 56.400 0.073 0.000 0.797 337 E CB 1.106 30.835 29.700 0.049 0.000 1.086 337 E HN 0.520 nan 8.360 nan 0.000 0.397 338 E N 2.685 123.010 120.200 0.207 0.000 2.167 338 E HA 0.269 4.615 4.350 -0.007 0.000 0.284 338 E C -0.838 175.933 176.600 0.284 0.000 1.016 338 E CA -0.494 56.130 56.400 0.372 0.000 0.817 338 E CB 1.566 31.558 29.700 0.487 0.000 1.080 338 E HN 0.186 nan 8.360 nan 0.000 0.397 339 V N 2.113 122.098 119.914 0.118 0.000 2.483 339 V HA 0.387 4.503 4.120 -0.007 0.000 0.297 339 V C 0.120 175.891 176.094 -0.538 0.000 1.027 339 V CA -1.160 61.072 62.300 -0.112 0.000 0.855 339 V CB 1.512 33.285 31.823 -0.084 0.000 0.995 339 V HN 0.763 nan 8.190 nan 0.000 0.424 340 A N 4.800 127.219 122.820 -0.667 0.000 2.524 340 A HA 0.480 4.795 4.320 -0.007 0.000 0.250 340 A C -0.204 177.080 177.584 -0.499 0.000 1.078 340 A CA 0.050 51.514 52.037 -0.956 0.000 0.761 340 A CB 0.009 18.742 19.000 -0.445 0.000 1.012 340 A HN 0.767 nan 8.150 nan 0.000 0.500 341 L N 2.712 123.651 121.223 -0.473 0.000 2.472 341 L HA 0.443 4.779 4.340 -0.007 0.000 0.260 341 L C 1.024 177.817 176.870 -0.129 0.000 1.209 341 L CA 1.289 55.997 54.840 -0.221 0.000 0.817 341 L CB 1.094 43.081 42.059 -0.120 0.000 1.106 341 L HN 0.971 nan 8.230 nan 0.000 0.479 342 S N -1.314 114.346 115.700 -0.066 0.000 2.732 342 S HA 0.421 4.886 4.470 -0.007 0.000 0.293 342 S C 0.622 175.221 174.600 -0.001 0.000 1.159 342 S CA 0.079 58.261 58.200 -0.030 0.000 0.847 342 S CB 1.155 64.334 63.200 -0.034 0.000 1.169 342 S HN 0.694 nan 8.310 nan 0.000 0.501 343 T N -1.555 113.003 114.554 0.008 0.000 3.085 343 T HA 0.136 4.481 4.350 -0.007 0.000 0.263 343 T C 0.618 175.324 174.700 0.010 0.000 1.127 343 T CA 0.662 62.772 62.100 0.017 0.000 1.103 343 T CB -0.808 68.069 68.868 0.016 0.000 0.921 343 T HN 0.602 nan 8.240 nan 0.000 0.510 344 T N 2.176 116.729 114.554 -0.001 0.000 2.749 344 T HA 0.596 4.941 4.350 -0.007 0.000 0.295 344 T C 0.322 175.016 174.700 -0.010 0.000 0.936 344 T CA 0.081 62.177 62.100 -0.006 0.000 1.060 344 T CB 0.800 69.661 68.868 -0.011 0.000 0.904 344 T HN 0.753 nan 8.240 nan 0.000 0.500 345 G N 2.365 111.160 108.800 -0.008 0.000 2.368 345 G HA2 0.211 4.166 3.960 -0.007 0.000 0.303 345 G HA3 0.211 4.166 3.960 -0.007 0.000 0.303 345 G C 0.205 175.102 174.900 -0.006 0.000 1.590 345 G CA -0.744 44.348 45.100 -0.014 0.000 0.938 345 G HN 0.428 nan 8.290 nan 0.000 0.675 346 E N -0.094 120.099 120.200 -0.013 0.000 2.285 346 E HA -0.038 4.307 4.350 -0.007 0.000 0.194 346 E C 1.466 178.066 176.600 0.001 0.000 0.997 346 E CA 0.715 57.111 56.400 -0.008 0.000 0.845 346 E CB 0.595 30.286 29.700 -0.014 0.000 0.782 346 E HN 0.817 nan 8.360 nan 0.000 0.491 347 I N 0.440 121.010 120.570 0.001 0.000 2.328 347 I HA 0.379 4.544 4.170 -0.007 0.000 0.287 347 I C -2.862 173.296 176.117 0.069 0.000 1.012 347 I CA -2.849 58.464 61.300 0.022 0.000 1.195 347 I CB 1.797 39.795 38.000 -0.002 0.000 1.350 347 I HN -0.352 nan 8.210 nan 0.000 0.464 348 P HA 0.159 nan 4.420 nan 0.000 0.271 348 P C -1.291 176.124 177.300 0.193 0.000 1.226 348 P CA 0.300 63.453 63.100 0.089 0.000 0.765 348 P CB 0.153 31.872 31.700 0.032 0.000 0.835 349 F N 5.165 125.117 119.950 0.004 0.000 3.090 349 F HA 0.293 4.816 4.527 -0.007 0.000 0.381 349 F C -0.710 175.192 175.800 0.169 0.000 1.231 349 F CA -0.592 57.448 58.000 0.068 0.000 1.177 349 F CB 0.303 39.376 39.000 0.121 0.000 1.598 349 F HN 0.271 nan 8.300 nan 0.000 0.589 350 Y N 3.683 123.770 120.300 -0.356 0.000 3.078 350 Y HA -0.145 4.400 4.550 -0.008 0.000 0.202 350 Y C 1.416 177.244 175.900 -0.121 0.000 1.322 350 Y CA 1.231 59.147 58.100 -0.307 0.000 1.118 350 Y CB -1.217 36.935 38.460 -0.513 0.000 1.343 350 Y HN 1.056 nan 8.280 nan 0.000 0.499 351 G N -1.948 106.855 108.800 0.005 0.000 2.299 351 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.237 351 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.237 351 G C 0.841 175.776 174.900 0.058 0.000 1.027 351 G CA 0.534 45.653 45.100 0.032 0.000 0.619 351 G HN 0.315 nan 8.290 nan 0.000 0.513 352 K N 0.272 120.735 120.400 0.105 0.000 2.651 352 K HA 0.931 5.246 4.320 -0.007 0.000 0.283 352 K C 0.095 176.779 176.600 0.140 0.000 1.018 352 K CA 0.120 56.477 56.287 0.116 0.000 1.127 352 K CB 1.000 33.588 32.500 0.146 0.000 1.501 352 K HN 1.247 nan 8.250 nan 0.000 0.608 353 A N 0.576 123.470 122.820 0.123 0.000 2.540 353 A HA 0.532 4.848 4.320 -0.007 0.000 0.297 353 A C -1.138 176.463 177.584 0.030 0.000 1.056 353 A CA -0.675 51.420 52.037 0.098 0.000 0.700 353 A CB 0.565 19.594 19.000 0.048 0.000 1.280 353 A HN 0.495 nan 8.150 nan 0.000 0.398 354 I N 4.211 124.776 120.570 -0.009 0.000 2.312 354 I HA 0.324 4.490 4.170 -0.007 0.000 0.291 354 I C -1.972 174.093 176.117 -0.087 0.000 1.031 354 I CA -1.869 59.364 61.300 -0.110 0.000 1.293 354 I CB 1.771 39.635 38.000 -0.227 0.000 1.403 354 I HN 0.415 nan 8.210 nan 0.000 0.484 355 P HA 0.044 nan 4.420 nan 0.000 0.278 355 P C 0.692 177.938 177.300 -0.090 0.000 1.238 355 P CA -0.465 62.592 63.100 -0.071 0.000 0.794 355 P CB 1.583 33.246 31.700 -0.062 0.000 0.955 356 L N 2.386 123.566 121.223 -0.071 0.000 2.079 356 L HA -0.176 4.159 4.340 -0.007 0.000 0.210 356 L C 2.335 179.156 176.870 -0.083 0.000 1.081 356 L CA 2.123 56.918 54.840 -0.076 0.000 0.752 356 L CB -1.167 40.862 42.059 -0.049 0.000 0.896 356 L HN 0.563 nan 8.230 nan 0.000 0.433 357 E N 0.092 120.252 120.200 -0.066 0.000 2.409 357 E HA -0.146 4.199 4.350 -0.007 0.000 0.198 357 E C 1.790 178.348 176.600 -0.071 0.000 1.024 357 E CA 1.573 57.939 56.400 -0.055 0.000 0.861 357 E CB -0.477 29.200 29.700 -0.038 0.000 0.788 357 E HN 0.485 nan 8.360 nan 0.000 0.521 358 V N -0.622 119.224 119.914 -0.114 0.000 2.825 358 V HA 0.034 4.150 4.120 -0.007 0.000 0.246 358 V C 2.344 178.246 176.094 -0.321 0.000 1.068 358 V CA 0.817 63.031 62.300 -0.143 0.000 1.088 358 V CB -0.619 31.119 31.823 -0.142 0.000 0.733 358 V HN 0.376 nan 8.190 nan 0.000 0.468 359 I N -2.416 117.918 120.570 -0.392 0.000 3.616 359 I HA 0.441 4.606 4.170 -0.007 0.000 0.296 359 I C 1.141 177.061 176.117 -0.328 0.000 1.226 359 I CA -0.059 60.829 61.300 -0.687 0.000 1.394 359 I CB 0.049 37.730 38.000 -0.530 0.000 1.171 359 I HN 0.051 nan 8.210 nan 0.000 0.442 360 K N 3.084 123.393 120.400 -0.152 0.000 2.363 360 K HA 0.492 4.807 4.320 -0.007 0.000 0.289 360 K C -0.001 176.601 176.600 0.003 0.000 1.063 360 K CA 0.748 57.004 56.287 -0.052 0.000 0.967 360 K CB -0.150 32.326 32.500 -0.040 0.000 0.987 360 K HN 0.602 nan 8.250 nan 0.000 0.473 361 G N 2.382 111.215 108.800 0.055 0.000 2.768 361 G HA2 0.396 4.351 3.960 -0.007 0.000 0.666 361 G HA3 0.396 4.351 3.960 -0.007 0.000 0.666 361 G C 0.015 175.017 174.900 0.169 0.000 1.162 361 G CA -0.207 44.940 45.100 0.079 0.000 1.226 361 G HN 1.146 nan 8.290 nan 0.000 0.535 362 G N 0.783 109.668 108.800 0.142 0.000 2.423 362 G HA2 0.436 4.391 3.960 -0.007 0.000 0.684 362 G HA3 0.436 4.391 3.960 -0.007 0.000 0.684 362 G C -0.382 174.597 174.900 0.131 0.000 1.309 362 G CA -0.310 44.855 45.100 0.107 0.000 0.950 362 G HN 1.327 nan 8.290 nan 0.000 0.587 363 R N 0.493 120.962 120.500 -0.053 0.000 2.229 363 R HA 0.650 4.985 4.340 -0.007 0.000 0.328 363 R C -0.829 175.433 176.300 -0.063 0.000 1.009 363 R CA -0.603 55.520 56.100 0.037 0.000 0.864 363 R CB 1.028 31.309 30.300 -0.031 0.000 1.085 363 R HN 0.653 nan 8.270 nan 0.000 0.453 364 H N 0.842 120.042 119.070 0.216 0.000 2.851 364 H HA 0.393 4.944 4.556 -0.008 0.000 0.372 364 H C -1.364 173.868 175.328 -0.162 0.000 1.158 364 H CA -0.897 55.193 56.048 0.070 0.000 1.159 364 H CB 1.896 31.641 29.762 -0.028 0.000 1.757 364 H HN 0.319 nan 8.280 nan 0.000 0.546 365 L N 2.928 123.913 121.223 -0.397 0.000 2.333 365 L HA 0.558 4.894 4.340 -0.007 0.000 0.280 365 L C -1.424 175.141 176.870 -0.509 0.000 1.004 365 L CA -0.282 54.104 54.840 -0.756 0.000 0.820 365 L CB 0.685 41.854 42.059 -1.483 0.000 1.247 365 L HN 0.615 nan 8.230 nan 0.000 0.416 366 I N 5.465 125.777 120.570 -0.430 0.000 2.382 366 I HA 0.293 4.458 4.170 -0.007 0.000 0.286 366 I C -0.986 175.010 176.117 -0.203 0.000 1.002 366 I CA -0.435 60.708 61.300 -0.261 0.000 1.135 366 I CB 1.155 39.044 38.000 -0.184 0.000 1.288 366 I HN 0.425 nan 8.210 nan 0.000 0.448 367 F N 4.996 125.001 119.950 0.093 0.000 2.420 367 F HA 0.342 4.865 4.527 -0.007 0.000 0.352 367 F C 0.386 176.319 175.800 0.222 0.000 1.108 367 F CA -0.303 57.779 58.000 0.136 0.000 1.162 367 F CB 0.984 40.044 39.000 0.100 0.000 1.118 367 F HN 0.371 nan 8.300 nan 0.000 0.510 368 C N 2.424 121.982 119.300 0.431 0.000 2.507 368 C HA 0.245 4.700 4.460 -0.007 0.000 0.319 368 C C 1.525 176.688 174.990 0.288 0.000 1.208 368 C CA -0.648 58.599 59.018 0.382 0.000 1.619 368 C CB 0.963 28.944 27.740 0.402 0.000 2.230 368 C HN 1.028 nan 8.230 nan 0.000 0.492 369 H N 0.718 119.884 119.070 0.161 0.000 2.491 369 H HA 0.090 4.641 4.556 -0.008 0.000 0.290 369 H C 0.766 176.175 175.328 0.135 0.000 1.050 369 H CA 1.311 57.428 56.048 0.116 0.000 1.309 369 H CB 0.155 29.961 29.762 0.074 0.000 1.392 369 H HN 0.602 nan 8.280 nan 0.000 0.554 370 S N -1.704 113.720 115.700 -0.461 0.000 2.685 370 S HA 0.259 4.724 4.470 -0.007 0.000 0.282 370 S C 0.581 175.096 174.600 -0.140 0.000 1.159 370 S CA -0.712 57.276 58.200 -0.353 0.000 0.833 370 S CB 2.447 65.298 63.200 -0.582 0.000 1.151 370 S HN 0.224 nan 8.310 nan 0.000 0.485 371 K N 1.006 121.297 120.400 -0.181 0.000 1.991 371 K HA -0.078 4.238 4.320 -0.007 0.000 0.212 371 K C 1.692 178.159 176.600 -0.221 0.000 1.049 371 K CA 1.853 57.935 56.287 -0.342 0.000 0.932 371 K CB -0.444 31.734 32.500 -0.536 0.000 0.717 371 K HN 0.519 nan 8.250 nan 0.000 0.441 372 K N 0.985 121.284 120.400 -0.168 0.000 1.987 372 K HA -0.176 4.139 4.320 -0.007 0.000 0.216 372 K C 2.047 178.638 176.600 -0.015 0.000 1.051 372 K CA 1.860 58.096 56.287 -0.084 0.000 0.942 372 K CB -0.400 32.062 32.500 -0.063 0.000 0.722 372 K HN -0.017 nan 8.250 nan 0.000 0.444 373 K N 0.443 120.837 120.400 -0.010 0.000 2.089 373 K HA -0.156 4.159 4.320 -0.007 0.000 0.210 373 K C 2.088 178.770 176.600 0.138 0.000 1.048 373 K CA 1.644 57.971 56.287 0.067 0.000 0.926 373 K CB -0.738 31.843 32.500 0.134 0.000 0.714 373 K HN 0.232 nan 8.250 nan 0.000 0.448 374 C N 0.674 120.073 119.300 0.164 0.000 2.413 374 C HA -0.136 4.320 4.460 -0.007 0.000 0.276 374 C C 2.173 177.294 174.990 0.218 0.000 1.236 374 C CA 1.006 60.171 59.018 0.246 0.000 1.735 374 C CB -0.848 27.139 27.740 0.412 0.000 2.031 374 C HN 0.558 nan 8.230 nan 0.000 0.474 375 D N 0.421 120.940 120.400 0.199 0.000 2.078 375 D HA -0.109 4.527 4.640 -0.007 0.000 0.193 375 D C 2.117 178.475 176.300 0.097 0.000 0.990 375 D CA 1.178 55.269 54.000 0.152 0.000 0.827 375 D CB -0.639 40.219 40.800 0.097 0.000 0.975 375 D HN 0.581 nan 8.370 nan 0.000 0.451 376 E N 0.232 120.474 120.200 0.070 0.000 2.219 376 E HA -0.151 4.194 4.350 -0.007 0.000 0.198 376 E C 2.069 178.709 176.600 0.066 0.000 0.998 376 E CA 0.240 56.671 56.400 0.051 0.000 0.818 376 E CB 0.050 29.767 29.700 0.029 0.000 0.741 376 E HN 0.208 nan 8.360 nan 0.000 0.477 377 L N 0.295 121.577 121.223 0.098 0.000 2.068 377 L HA -0.053 4.283 4.340 -0.007 0.000 0.204 377 L C 2.388 179.308 176.870 0.085 0.000 1.076 377 L CA 1.267 56.175 54.840 0.115 0.000 0.753 377 L CB -0.771 41.401 42.059 0.187 0.000 0.910 377 L HN 0.067 nan 8.230 nan 0.000 0.439 378 A N 0.207 123.081 122.820 0.088 0.000 1.873 378 A HA -0.253 4.062 4.320 -0.007 0.000 0.218 378 A C 2.479 180.093 177.584 0.051 0.000 1.193 378 A CA 2.244 54.321 52.037 0.067 0.000 0.629 378 A CB -0.952 18.096 19.000 0.080 0.000 0.826 378 A HN 0.528 nan 8.150 nan 0.000 0.447 379 A N -0.438 122.414 122.820 0.054 0.000 1.873 379 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 379 A C 2.202 179.805 177.584 0.031 0.000 1.193 379 A CA 2.230 54.291 52.037 0.040 0.000 0.629 379 A CB -0.568 18.456 19.000 0.039 0.000 0.826 379 A HN 0.500 nan 8.150 nan 0.000 0.447 380 K N -0.926 119.494 120.400 0.033 0.000 2.147 380 K HA -0.127 4.188 4.320 -0.007 0.000 0.205 380 K C 1.814 178.426 176.600 0.019 0.000 1.049 380 K CA 1.297 57.600 56.287 0.026 0.000 0.936 380 K CB -0.280 32.238 32.500 0.030 0.000 0.722 380 K HN 0.322 nan 8.250 nan 0.000 0.446 381 L N 0.724 121.960 121.223 0.021 0.000 2.093 381 L HA -0.133 4.202 4.340 -0.007 0.000 0.208 381 L C 2.232 179.106 176.870 0.007 0.000 1.085 381 L CA 1.087 55.932 54.840 0.007 0.000 0.755 381 L CB -0.487 41.576 42.059 0.006 0.000 0.904 381 L HN -0.058 nan 8.230 nan 0.000 0.435 382 V N -0.839 119.084 119.914 0.015 0.000 2.453 382 V HA -0.185 3.931 4.120 -0.007 0.000 0.247 382 V C 2.665 178.766 176.094 0.011 0.000 1.048 382 V CA 1.188 63.497 62.300 0.014 0.000 1.049 382 V CB -1.056 30.780 31.823 0.021 0.000 0.672 382 V HN 0.474 nan 8.190 nan 0.000 0.457 383 A N 0.082 122.909 122.820 0.012 0.000 1.917 383 A HA -0.157 4.158 4.320 -0.007 0.000 0.219 383 A C 1.939 179.526 177.584 0.005 0.000 1.182 383 A CA 1.564 53.606 52.037 0.009 0.000 0.633 383 A CB -0.462 18.544 19.000 0.010 0.000 0.819 383 A HN 0.422 nan 8.150 nan 0.000 0.448 384 L N -0.927 120.297 121.223 0.002 0.000 2.645 384 L HA 0.141 4.477 4.340 -0.007 0.000 0.235 384 L C 1.552 178.420 176.870 -0.005 0.000 1.150 384 L CA 1.212 56.050 54.840 -0.004 0.000 0.911 384 L CB -1.429 40.624 42.059 -0.009 0.000 1.077 384 L HN 0.701 nan 8.230 nan 0.000 0.438 385 G N 0.915 109.715 108.800 -0.000 0.000 2.137 385 G HA2 -0.259 3.696 3.960 -0.007 0.000 0.237 385 G HA3 -0.259 3.696 3.960 -0.007 0.000 0.237 385 G C 0.194 175.095 174.900 0.001 0.000 1.002 385 G CA -0.006 45.094 45.100 0.001 0.000 0.702 385 G HN 0.358 nan 8.290 nan 0.000 0.515 386 I N 0.571 121.142 120.570 0.000 0.000 2.562 386 I HA 0.341 4.506 4.170 -0.007 0.000 0.301 386 I C -0.212 175.911 176.117 0.011 0.000 1.003 386 I CA -1.293 60.008 61.300 0.002 0.000 1.127 386 I CB 1.719 39.713 38.000 -0.011 0.000 1.304 386 I HN 0.206 nan 8.210 nan 0.000 0.446 387 N N 4.603 123.315 118.700 0.019 0.000 2.645 387 N HA 0.406 5.141 4.740 -0.007 0.000 0.233 387 N C -0.701 174.828 175.510 0.031 0.000 1.058 387 N CA -0.427 52.638 53.050 0.025 0.000 0.942 387 N CB 1.159 39.661 38.487 0.025 0.000 1.210 387 N HN 0.614 nan 8.380 nan 0.000 0.512 388 A N 1.658 124.495 122.820 0.028 0.000 2.327 388 A HA 0.596 4.911 4.320 -0.007 0.000 0.283 388 A C -0.179 177.427 177.584 0.037 0.000 1.127 388 A CA -0.631 51.425 52.037 0.031 0.000 0.810 388 A CB 0.776 19.793 19.000 0.027 0.000 1.066 388 A HN 0.432 nan 8.150 nan 0.000 0.492 389 V N 1.342 121.280 119.914 0.038 0.000 2.407 389 V HA 0.602 4.717 4.120 -0.007 0.000 0.291 389 V C 0.421 176.531 176.094 0.026 0.000 1.018 389 V CA -0.532 61.790 62.300 0.036 0.000 0.842 389 V CB 0.980 32.830 31.823 0.045 0.000 0.996 389 V HN 1.140 nan 8.190 nan 0.000 0.426 390 A N 4.837 127.660 122.820 0.006 0.000 2.302 390 A HA 0.657 4.973 4.320 -0.007 0.000 0.295 390 A C -0.957 176.393 177.584 -0.390 0.000 1.235 390 A CA -0.150 51.858 52.037 -0.048 0.000 0.876 390 A CB -0.021 19.055 19.000 0.127 0.000 1.133 390 A HN 0.931 nan 8.150 nan 0.000 0.533 391 Y N 3.932 123.940 120.300 -0.488 0.000 2.429 391 Y HA 0.681 5.227 4.550 -0.007 0.000 0.342 391 Y C -0.826 174.736 175.900 -0.564 0.000 1.004 391 Y CA -0.713 57.035 58.100 -0.587 0.000 1.075 391 Y CB 1.300 39.648 38.460 -0.186 0.000 1.214 391 Y HN 0.786 nan 8.280 nan 0.000 0.455 392 Y N 1.141 120.954 120.300 -0.811 0.000 2.930 392 Y HA 0.469 5.015 4.550 -0.007 0.000 0.336 392 Y C -0.992 174.578 175.900 -0.550 0.000 1.416 392 Y CA -2.024 55.790 58.100 -0.476 0.000 1.091 392 Y CB 0.138 38.493 38.460 -0.175 0.000 1.631 392 Y HN 0.559 nan 8.280 nan 0.000 0.436 393 R N 0.745 121.260 120.500 0.024 0.000 2.585 393 R HA 0.399 4.734 4.340 -0.007 0.000 0.275 393 R C 1.227 177.538 176.300 0.018 0.000 1.018 393 R CA 1.967 58.067 56.100 -0.000 0.000 1.072 393 R CB -0.203 30.115 30.300 0.029 0.000 0.953 393 R HN 1.372 nan 8.270 nan 0.000 0.419 394 G N 3.113 111.913 108.800 -0.001 0.000 2.189 394 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.267 394 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.267 394 G C -0.158 174.752 174.900 0.017 0.000 0.975 394 G CA 0.267 45.379 45.100 0.020 0.000 0.644 394 G HN 0.497 nan 8.290 nan 0.000 0.537 395 L N 2.721 123.908 121.223 -0.060 0.000 2.288 395 L HA 0.382 4.717 4.340 -0.007 0.000 0.283 395 L C 0.071 176.926 176.870 -0.026 0.000 1.072 395 L CA -0.162 54.621 54.840 -0.096 0.000 0.862 395 L CB -0.484 41.355 42.059 -0.366 0.000 1.245 395 L HN 0.364 nan 8.230 nan 0.000 0.432 396 D N 2.656 123.091 120.400 0.058 0.000 2.601 396 D HA -0.055 4.581 4.640 -0.007 0.000 0.229 396 D C 0.800 177.212 176.300 0.187 0.000 1.140 396 D CA -0.211 53.854 54.000 0.108 0.000 0.862 396 D CB 0.369 41.203 40.800 0.057 0.000 1.192 396 D HN 0.351 nan 8.370 nan 0.000 0.480 397 V N 0.362 120.380 119.914 0.174 0.000 2.519 397 V HA 0.017 4.132 4.120 -0.007 0.000 0.258 397 V C 0.483 176.587 176.094 0.018 0.000 0.989 397 V CA 0.087 62.430 62.300 0.072 0.000 1.170 397 V CB -0.618 31.134 31.823 -0.118 0.000 1.066 397 V HN 0.531 nan 8.190 nan 0.000 0.469 398 S N 2.508 118.249 115.700 0.070 0.000 2.540 398 S HA 0.247 4.713 4.470 -0.007 0.000 0.218 398 S C 0.609 175.219 174.600 0.018 0.000 0.977 398 S CA -0.231 57.990 58.200 0.034 0.000 0.918 398 S CB 0.395 63.624 63.200 0.048 0.000 0.806 398 S HN 0.649 nan 8.310 nan 0.000 0.496 399 V N 3.970 123.885 119.914 0.003 0.000 2.740 399 V HA 0.157 4.273 4.120 -0.007 0.000 0.303 399 V C 0.449 176.541 176.094 -0.003 0.000 1.054 399 V CA -0.639 61.672 62.300 0.018 0.000 1.106 399 V CB 0.107 31.955 31.823 0.043 0.000 0.957 399 V HN 0.499 nan 8.190 nan 0.000 0.486 400 I N 2.726 123.302 120.570 0.010 0.000 2.416 400 I HA 0.352 4.517 4.170 -0.007 0.000 0.288 400 I C -1.807 174.292 176.117 -0.031 0.000 1.051 400 I CA -1.501 59.791 61.300 -0.012 0.000 1.375 400 I CB 0.928 38.925 38.000 -0.005 0.000 1.407 400 I HN 0.384 nan 8.210 nan 0.000 0.516 401 P HA -0.042 nan 4.420 nan 0.000 0.217 401 P C 0.748 178.007 177.300 -0.068 0.000 1.154 401 P CA 0.643 63.706 63.100 -0.062 0.000 0.841 401 P CB 0.049 31.709 31.700 -0.066 0.000 0.788 402 T N 0.812 115.335 114.554 -0.053 0.000 2.905 402 T HA -0.039 4.306 4.350 -0.007 0.000 0.299 402 T C 0.459 175.124 174.700 -0.059 0.000 1.024 402 T CA 0.167 62.238 62.100 -0.049 0.000 1.151 402 T CB -0.893 67.955 68.868 -0.034 0.000 0.987 402 T HN 0.096 nan 8.240 nan 0.000 0.535 403 N N 3.855 122.515 118.700 -0.066 0.000 2.926 403 N HA 0.206 4.941 4.740 -0.007 0.000 0.284 403 N C 0.979 176.458 175.510 -0.052 0.000 1.303 403 N CA -0.559 52.444 53.050 -0.078 0.000 1.062 403 N CB 0.218 38.656 38.487 -0.081 0.000 1.389 403 N HN 0.676 nan 8.380 nan 0.000 0.538 404 G N -0.182 108.596 108.800 -0.036 0.000 2.582 404 G HA2 0.098 4.053 3.960 -0.007 0.000 0.232 404 G HA3 0.098 4.053 3.960 -0.007 0.000 0.232 404 G C -0.327 174.572 174.900 -0.003 0.000 1.458 404 G CA -0.421 44.669 45.100 -0.016 0.000 1.062 404 G HN 0.129 nan 8.290 nan 0.000 0.566 405 D N -0.691 119.719 120.400 0.016 0.000 2.210 405 D HA 0.568 5.204 4.640 -0.007 0.000 0.249 405 D C -0.333 175.999 176.300 0.053 0.000 1.078 405 D CA 0.096 54.122 54.000 0.042 0.000 0.875 405 D CB 1.904 42.729 40.800 0.042 0.000 1.175 405 D HN 0.258 nan 8.370 nan 0.000 0.440 406 V N 1.239 121.206 119.914 0.089 0.000 3.155 406 V HA 0.404 4.519 4.120 -0.007 0.000 0.272 406 V C -1.828 174.353 176.094 0.145 0.000 1.639 406 V CA -0.743 61.613 62.300 0.094 0.000 1.006 406 V CB 2.039 33.911 31.823 0.082 0.000 1.244 406 V HN 0.384 nan 8.190 nan 0.000 0.458 407 V N 3.546 123.523 119.914 0.105 0.000 2.525 407 V HA 0.858 4.974 4.120 -0.007 0.000 0.299 407 V C -0.742 175.378 176.094 0.044 0.000 1.034 407 V CA -0.602 61.751 62.300 0.088 0.000 0.863 407 V CB 1.495 33.332 31.823 0.023 0.000 0.999 407 V HN 0.966 nan 8.190 nan 0.000 0.423 408 V N 5.243 125.165 119.914 0.013 0.000 2.333 408 V HA 0.571 4.686 4.120 -0.007 0.000 0.274 408 V C 0.493 176.516 176.094 -0.119 0.000 1.028 408 V CA -0.430 61.855 62.300 -0.024 0.000 0.851 408 V CB 1.152 32.981 31.823 0.009 0.000 1.000 408 V HN 1.133 nan 8.190 nan 0.000 0.456 409 V N 3.229 123.119 119.914 -0.040 0.000 2.350 409 V HA 0.947 5.063 4.120 -0.007 0.000 0.276 409 V C 0.056 176.176 176.094 0.044 0.000 1.028 409 V CA 0.224 62.517 62.300 -0.012 0.000 0.860 409 V CB 0.778 32.643 31.823 0.069 0.000 0.990 409 V HN 1.070 nan 8.190 nan 0.000 0.453 410 S N 3.015 118.735 115.700 0.034 0.000 2.656 410 S HA 0.681 5.146 4.470 -0.007 0.000 0.273 410 S C -0.138 174.671 174.600 0.350 0.000 1.168 410 S CA -0.616 57.694 58.200 0.182 0.000 0.817 410 S CB 1.499 64.829 63.200 0.217 0.000 1.146 410 S HN 0.820 nan 8.310 nan 0.000 0.475 411 T N 0.921 115.702 114.554 0.378 0.000 2.814 411 T HA 0.307 4.652 4.350 -0.007 0.000 0.284 411 T C 0.331 175.303 174.700 0.454 0.000 0.998 411 T CA -0.477 61.844 62.100 0.368 0.000 0.935 411 T CB 0.014 69.032 68.868 0.249 0.000 1.167 411 T HN 0.659 nan 8.240 nan 0.000 0.545 412 D N 0.629 121.189 120.400 0.265 0.000 2.371 412 D HA 0.024 4.660 4.640 -0.007 0.000 0.221 412 D C 1.958 178.399 176.300 0.235 0.000 0.986 412 D CA 0.312 54.412 54.000 0.168 0.000 0.899 412 D CB -0.216 40.561 40.800 -0.037 0.000 0.902 412 D HN 0.550 nan 8.370 nan 0.000 0.530 413 A N 0.807 123.793 122.820 0.276 0.000 2.194 413 A HA -0.149 4.166 4.320 -0.007 0.000 0.220 413 A C 1.317 179.206 177.584 0.508 0.000 1.162 413 A CA 0.312 52.532 52.037 0.305 0.000 0.674 413 A CB -0.491 18.641 19.000 0.220 0.000 0.789 413 A HN 0.240 nan 8.150 nan 0.000 0.470 414 L N 1.137 122.672 121.223 0.521 0.000 2.454 414 L HA 0.249 4.585 4.340 -0.007 0.000 0.284 414 L C 0.259 177.247 176.870 0.197 0.000 1.139 414 L CA -0.129 54.886 54.840 0.293 0.000 0.911 414 L CB -0.022 42.139 42.059 0.170 0.000 1.262 414 L HN 0.263 nan 8.230 nan 0.000 0.453 415 M N 3.060 122.783 119.600 0.204 0.000 2.245 415 M HA 0.090 4.566 4.480 -0.007 0.000 0.330 415 M C 0.796 177.093 176.300 -0.004 0.000 1.098 415 M CA 0.477 55.853 55.300 0.127 0.000 1.172 415 M CB 0.969 33.660 32.600 0.151 0.000 1.467 415 M HN 0.746 nan 8.290 nan 0.000 0.454 416 T N 0.549 115.078 114.554 -0.043 0.000 2.732 416 T HA 0.557 4.902 4.350 -0.007 0.000 0.287 416 T C 0.900 175.535 174.700 -0.108 0.000 0.993 416 T CA 0.848 62.861 62.100 -0.146 0.000 0.966 416 T CB 0.865 69.689 68.868 -0.075 0.000 1.047 416 T HN 0.831 nan 8.240 nan 0.000 0.527 417 G N 0.426 109.149 108.800 -0.128 0.000 2.905 417 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.199 417 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.199 417 G C 0.718 175.627 174.900 0.015 0.000 1.370 417 G CA 0.625 45.709 45.100 -0.026 0.000 0.966 417 G HN 0.924 nan 8.290 nan 0.000 0.522 418 F N 1.445 121.378 119.950 -0.029 0.000 2.582 418 F HA 0.516 5.039 4.527 -0.008 0.000 0.290 418 F C 1.237 177.019 175.800 -0.031 0.000 1.115 418 F CA 0.802 58.777 58.000 -0.041 0.000 1.445 418 F CB -0.728 38.239 39.000 -0.055 0.000 1.126 418 F HN 0.282 nan 8.300 nan 0.000 0.574 419 T N 0.553 114.597 114.554 -0.851 0.000 2.923 419 T HA 0.360 4.705 4.350 -0.007 0.000 0.304 419 T C 0.908 175.523 174.700 -0.141 0.000 1.044 419 T CA 1.233 63.050 62.100 -0.471 0.000 1.141 419 T CB 0.468 69.116 68.868 -0.367 0.000 1.023 419 T HN 0.787 nan 8.240 nan 0.000 0.533 420 G N 3.724 112.470 108.800 -0.090 0.000 4.081 420 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.192 420 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.192 420 G C -0.105 174.713 174.900 -0.137 0.000 0.917 420 G CA -0.075 44.991 45.100 -0.058 0.000 0.915 420 G HN 0.687 nan 8.290 nan 0.000 0.330 421 D N 1.013 121.187 120.400 -0.377 0.000 2.517 421 D HA 0.559 5.194 4.640 -0.007 0.000 0.220 421 D C -1.183 174.754 176.300 -0.605 0.000 1.158 421 D CA 0.087 53.860 54.000 -0.377 0.000 0.992 421 D CB -0.290 40.332 40.800 -0.296 0.000 1.058 421 D HN -0.000 nan 8.370 nan 0.000 0.516 422 F N 0.639 120.536 119.950 -0.089 0.000 2.574 422 F HA 0.235 4.758 4.527 -0.007 0.000 0.313 422 F C 0.849 176.547 175.800 -0.170 0.000 1.130 422 F CA -1.074 56.842 58.000 -0.140 0.000 0.936 422 F CB 1.902 40.844 39.000 -0.097 0.000 1.219 422 F HN -0.007 nan 8.300 nan 0.000 0.445 423 D N 0.578 120.889 120.400 -0.148 0.000 2.264 423 D HA 0.024 4.659 4.640 -0.007 0.000 0.208 423 D C 0.464 176.727 176.300 -0.062 0.000 0.966 423 D CA 1.345 55.239 54.000 -0.177 0.000 0.864 423 D CB 0.276 40.877 40.800 -0.331 0.000 0.933 423 D HN 0.412 nan 8.370 nan 0.000 0.499 424 S N -1.487 114.200 115.700 -0.021 0.000 2.636 424 S HA 0.494 4.959 4.470 -0.007 0.000 0.266 424 S C -1.402 173.261 174.600 0.106 0.000 1.147 424 S CA -0.901 57.372 58.200 0.122 0.000 0.815 424 S CB 1.277 64.602 63.200 0.208 0.000 1.119 424 S HN 0.200 nan 8.310 nan 0.000 0.470 425 V N -0.366 119.613 119.914 0.108 0.000 2.789 425 V HA 0.889 5.005 4.120 -0.007 0.000 0.311 425 V C -1.647 174.434 176.094 -0.022 0.000 1.073 425 V CA -0.878 61.445 62.300 0.037 0.000 0.921 425 V CB 1.201 33.119 31.823 0.158 0.000 1.009 425 V HN 0.913 nan 8.190 nan 0.000 0.426 426 I N 4.421 124.930 120.570 -0.102 0.000 2.382 426 I HA 0.561 4.726 4.170 -0.007 0.000 0.286 426 I C -0.471 175.641 176.117 -0.009 0.000 1.002 426 I CA 0.088 61.277 61.300 -0.186 0.000 1.135 426 I CB 1.447 39.231 38.000 -0.360 0.000 1.288 426 I HN 0.668 nan 8.210 nan 0.000 0.448 427 D N 4.472 124.894 120.400 0.037 0.000 2.256 427 D HA 0.224 4.860 4.640 -0.007 0.000 0.240 427 D C 0.883 177.357 176.300 0.290 0.000 1.062 427 D CA -0.542 53.605 54.000 0.245 0.000 0.832 427 D CB 1.724 42.688 40.800 0.273 0.000 1.135 427 D HN 0.740 nan 8.370 nan 0.000 0.484 428 C N 2.324 121.740 119.300 0.192 0.000 2.500 428 C HA 0.150 4.606 4.460 -0.007 0.000 0.273 428 C C 0.898 175.738 174.990 -0.250 0.000 1.428 428 C CA -0.157 58.654 59.018 -0.344 0.000 1.766 428 C CB -1.593 25.474 27.740 -1.121 0.000 1.817 428 C HN 0.852 nan 8.230 nan 0.000 0.543 429 N N 0.985 119.665 118.700 -0.034 0.000 2.741 429 N HA -0.165 4.571 4.740 -0.007 0.000 0.250 429 N C 0.006 175.483 175.510 -0.055 0.000 1.115 429 N CA 1.069 54.121 53.050 0.002 0.000 0.724 429 N CB -1.712 36.808 38.487 0.055 0.000 1.090 429 N HN 0.946 nan 8.380 nan 0.000 0.558 430 T N -3.225 111.272 114.554 -0.095 0.000 2.865 430 T HA 0.846 5.192 4.350 -0.007 0.000 0.294 430 T C -0.222 174.473 174.700 -0.009 0.000 1.119 430 T CA -0.297 61.758 62.100 -0.074 0.000 1.007 430 T CB 2.437 71.219 68.868 -0.144 0.000 1.225 430 T HN 0.521 nan 8.240 nan 0.000 0.515 431 C N -0.378 118.936 119.300 0.022 0.000 3.285 431 C HA 0.813 5.268 4.460 -0.007 0.000 0.325 431 C C -0.659 174.384 174.990 0.089 0.000 1.304 431 C CA -0.948 58.111 59.018 0.068 0.000 1.319 431 C CB 0.616 28.371 27.740 0.024 0.000 1.640 431 C HN 0.914 nan 8.230 nan 0.000 0.477 432 V N 2.659 122.643 119.914 0.116 0.000 2.432 432 V HA 0.679 4.794 4.120 -0.007 0.000 0.275 432 V C 0.469 176.610 176.094 0.078 0.000 1.043 432 V CA 0.444 62.812 62.300 0.112 0.000 0.925 432 V CB 1.590 33.492 31.823 0.131 0.000 0.985 432 V HN 1.119 nan 8.190 nan 0.000 0.466 433 T N 3.002 117.600 114.554 0.073 0.000 2.893 433 T HA 0.471 4.817 4.350 -0.007 0.000 0.291 433 T C -0.584 174.162 174.700 0.077 0.000 1.028 433 T CA -0.699 61.442 62.100 0.068 0.000 0.995 433 T CB 1.807 70.713 68.868 0.063 0.000 1.051 433 T HN 0.587 nan 8.240 nan 0.000 0.470 434 Q N 1.707 121.558 119.800 0.085 0.000 2.304 434 Q HA 0.467 4.803 4.340 -0.007 0.000 0.260 434 Q C -0.479 175.582 176.000 0.101 0.000 0.965 434 Q CA -0.268 55.599 55.803 0.105 0.000 0.898 434 Q CB 0.477 29.291 28.738 0.128 0.000 1.196 434 Q HN 0.896 nan 8.270 nan 0.000 0.402 435 T N -0.068 114.541 114.554 0.091 0.000 2.893 435 T HA 0.485 4.831 4.350 -0.007 0.000 0.293 435 T C -0.824 173.907 174.700 0.050 0.000 1.027 435 T CA -0.852 61.289 62.100 0.068 0.000 0.988 435 T CB 1.589 70.487 68.868 0.050 0.000 1.043 435 T HN 0.388 nan 8.240 nan 0.000 0.461 436 V N 1.418 121.340 119.914 0.013 0.000 2.539 436 V HA 0.621 4.737 4.120 -0.007 0.000 0.292 436 V C -1.060 174.893 176.094 -0.235 0.000 1.045 436 V CA -0.363 61.896 62.300 -0.068 0.000 0.945 436 V CB 1.468 33.252 31.823 -0.064 0.000 0.993 436 V HN 1.086 nan 8.190 nan 0.000 0.464 437 D N 4.540 124.827 120.400 -0.188 0.000 2.549 437 D HA 0.368 5.004 4.640 -0.007 0.000 0.251 437 D C -0.657 175.589 176.300 -0.091 0.000 1.153 437 D CA -0.339 53.566 54.000 -0.158 0.000 0.861 437 D CB 0.956 41.756 40.800 -0.001 0.000 1.207 437 D HN 0.360 nan 8.370 nan 0.000 0.543 438 F N 2.403 122.441 119.950 0.146 0.000 2.733 438 F HA 0.127 4.649 4.527 -0.008 0.000 0.344 438 F C 2.000 177.836 175.800 0.058 0.000 1.179 438 F CA -0.372 57.684 58.000 0.092 0.000 1.316 438 F CB -0.672 38.304 39.000 -0.040 0.000 1.577 438 F HN 0.261 nan 8.300 nan 0.000 0.591 439 S N -0.314 115.499 115.700 0.189 0.000 2.399 439 S HA -0.169 4.296 4.470 -0.007 0.000 0.231 439 S C 1.334 175.991 174.600 0.095 0.000 1.022 439 S CA 0.521 58.789 58.200 0.114 0.000 0.983 439 S CB -0.238 63.013 63.200 0.085 0.000 0.803 439 S HN 0.610 nan 8.310 nan 0.000 0.480 440 L N 0.395 121.687 121.223 0.114 0.000 4.406 440 L HA -0.263 4.072 4.340 -0.007 0.000 0.406 440 L C 0.471 177.367 176.870 0.043 0.000 1.133 440 L CA 0.361 55.244 54.840 0.073 0.000 0.974 440 L CB -2.309 39.777 42.059 0.045 0.000 2.152 440 L HN 0.319 nan 8.230 nan 0.000 0.736 441 D N 1.221 121.645 120.400 0.041 0.000 1.589 441 D HA -0.144 4.492 4.640 -0.007 0.000 0.313 441 D C -0.691 175.609 176.300 0.001 0.000 1.383 441 D CA 1.238 55.246 54.000 0.014 0.000 1.143 441 D CB -0.649 40.156 40.800 0.008 0.000 2.125 441 D HN 0.239 nan 8.370 nan 0.000 0.684 442 P HA -0.085 nan 4.420 nan 0.000 0.213 442 P C 0.953 178.257 177.300 0.007 0.000 1.170 442 P CA 2.337 65.422 63.100 -0.025 0.000 0.893 442 P CB -0.130 31.529 31.700 -0.069 0.000 0.784 443 T N -3.122 111.440 114.554 0.014 0.000 1.812 443 T HA 0.416 4.761 4.350 -0.007 0.000 0.173 443 T C 0.287 175.089 174.700 0.169 0.000 0.710 443 T CA -0.443 61.720 62.100 0.104 0.000 1.065 443 T CB -0.502 68.455 68.868 0.149 0.000 3.214 443 T HN 0.026 nan 8.240 nan 0.000 0.403 444 F N 1.423 121.547 119.950 0.290 0.000 2.509 444 F HA 0.869 5.392 4.527 -0.008 0.000 0.334 444 F C -0.814 175.103 175.800 0.195 0.000 1.060 444 F CA -0.958 57.213 58.000 0.285 0.000 0.997 444 F CB 1.140 40.414 39.000 0.457 0.000 1.271 444 F HN 0.403 nan 8.300 nan 0.000 0.488 445 T N 3.267 118.014 114.554 0.321 0.000 2.879 445 T HA 0.466 4.812 4.350 -0.007 0.000 0.290 445 T C -0.652 174.169 174.700 0.202 0.000 0.993 445 T CA -0.438 61.770 62.100 0.181 0.000 0.975 445 T CB 1.354 70.283 68.868 0.101 0.000 0.981 445 T HN 0.461 nan 8.240 nan 0.000 0.439 446 I N 4.465 125.129 120.570 0.156 0.000 2.325 446 I HA 0.398 4.564 4.170 -0.007 0.000 0.291 446 I C 0.681 176.857 176.117 0.099 0.000 1.019 446 I CA -0.229 61.126 61.300 0.092 0.000 1.302 446 I CB 0.741 38.707 38.000 -0.057 0.000 1.401 446 I HN 0.871 nan 8.210 nan 0.000 0.485 447 E N 4.456 124.715 120.200 0.097 0.000 2.390 447 E HA 0.668 5.014 4.350 -0.007 0.000 0.242 447 E C -0.876 175.779 176.600 0.091 0.000 0.907 447 E CA -0.820 55.634 56.400 0.091 0.000 0.884 447 E CB 1.674 31.418 29.700 0.074 0.000 1.788 447 E HN 0.432 nan 8.360 nan 0.000 0.427 448 T N -1.641 112.961 114.554 0.080 0.000 2.887 448 T HA 0.726 5.071 4.350 -0.007 0.000 0.292 448 T C -0.723 174.018 174.700 0.068 0.000 1.087 448 T CA -0.592 61.555 62.100 0.078 0.000 1.009 448 T CB 1.753 70.670 68.868 0.082 0.000 1.203 448 T HN 0.470 nan 8.240 nan 0.000 0.518 449 T N 1.066 115.661 114.554 0.067 0.000 2.923 449 T HA 0.600 4.945 4.350 -0.007 0.000 0.311 449 T C -0.732 174.004 174.700 0.060 0.000 1.183 449 T CA -0.799 61.335 62.100 0.057 0.000 1.020 449 T CB 1.698 70.594 68.868 0.046 0.000 1.165 449 T HN 1.009 nan 8.240 nan 0.000 0.482 450 T N 2.912 117.496 114.554 0.050 0.000 2.756 450 T HA 0.756 5.102 4.350 -0.007 0.000 0.290 450 T C -0.671 174.030 174.700 0.003 0.000 0.985 450 T CA -0.475 61.648 62.100 0.039 0.000 0.955 450 T CB -0.317 68.579 68.868 0.045 0.000 0.930 450 T HN 0.419 nan 8.240 nan 0.000 0.451 451 L N 5.512 126.739 121.223 0.006 0.000 2.257 451 L HA 0.689 5.024 4.340 -0.007 0.000 0.257 451 L C -2.147 174.714 176.870 -0.014 0.000 1.033 451 L CA -2.970 51.869 54.840 -0.002 0.000 0.835 451 L CB 2.303 44.370 42.059 0.013 0.000 1.398 451 L HN 0.452 nan 8.230 nan 0.000 0.429 452 P HA 0.034 nan 4.420 nan 0.000 0.271 452 P C -1.436 175.856 177.300 -0.014 0.000 1.218 452 P CA -0.383 62.706 63.100 -0.018 0.000 0.780 452 P CB 0.550 32.243 31.700 -0.012 0.000 0.901 453 Q N 1.988 121.777 119.800 -0.020 0.000 2.417 453 Q HA 0.147 4.483 4.340 -0.007 0.000 0.241 453 Q C -0.260 175.726 176.000 -0.023 0.000 1.008 453 Q CA -0.328 55.462 55.803 -0.022 0.000 0.901 453 Q CB 0.324 29.044 28.738 -0.030 0.000 1.259 453 Q HN 0.431 nan 8.270 nan 0.000 0.489 454 D N 0.717 121.103 120.400 -0.024 0.000 2.529 454 D HA 0.321 4.956 4.640 -0.007 0.000 0.273 454 D C 0.614 176.885 176.300 -0.049 0.000 1.197 454 D CA -0.085 53.899 54.000 -0.027 0.000 1.070 454 D CB 0.324 41.119 40.800 -0.008 0.000 1.134 454 D HN 0.596 nan 8.370 nan 0.000 0.590 455 A N -0.281 122.504 122.820 -0.058 0.000 1.902 455 A HA -0.090 4.225 4.320 -0.007 0.000 0.217 455 A C 2.287 179.808 177.584 -0.104 0.000 1.181 455 A CA 2.651 54.637 52.037 -0.085 0.000 0.623 455 A CB -1.312 17.636 19.000 -0.087 0.000 0.818 455 A HN 0.779 nan 8.150 nan 0.000 0.443 456 V N -1.849 118.008 119.914 -0.094 0.000 2.515 456 V HA -0.128 3.987 4.120 -0.007 0.000 0.250 456 V C 2.295 178.330 176.094 -0.099 0.000 1.058 456 V CA 2.762 64.996 62.300 -0.112 0.000 1.064 456 V CB -0.791 30.973 31.823 -0.098 0.000 0.675 456 V HN 0.517 nan 8.190 nan 0.000 0.461 457 S N 0.487 116.137 115.700 -0.084 0.000 2.368 457 S HA -0.244 4.221 4.470 -0.007 0.000 0.224 457 S C 2.316 176.835 174.600 -0.134 0.000 1.029 457 S CA 1.818 59.953 58.200 -0.109 0.000 0.988 457 S CB -0.592 62.554 63.200 -0.089 0.000 0.838 457 S HN 0.782 nan 8.310 nan 0.000 0.462 458 R N -0.078 120.355 120.500 -0.112 0.000 2.062 458 R HA -0.070 4.266 4.340 -0.007 0.000 0.231 458 R C 2.253 178.442 176.300 -0.186 0.000 1.136 458 R CA 2.056 58.083 56.100 -0.121 0.000 0.948 458 R CB -1.028 29.201 30.300 -0.119 0.000 0.845 458 R HN 0.411 nan 8.270 nan 0.000 0.430 459 T N 1.285 115.731 114.554 -0.180 0.000 2.720 459 T HA -0.219 4.126 4.350 -0.007 0.000 0.268 459 T C 1.686 176.295 174.700 -0.152 0.000 1.037 459 T CA 1.544 63.532 62.100 -0.187 0.000 1.144 459 T CB -0.248 68.516 68.868 -0.174 0.000 0.864 459 T HN 0.359 nan 8.240 nan 0.000 0.444 460 Q N 0.921 120.642 119.800 -0.132 0.000 2.079 460 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 460 Q C 2.358 178.308 176.000 -0.083 0.000 0.974 460 Q CA 1.379 57.120 55.803 -0.104 0.000 0.840 460 Q CB -0.073 28.602 28.738 -0.105 0.000 0.898 460 Q HN 0.509 nan 8.270 nan 0.000 0.430 461 R N -0.066 120.355 120.500 -0.132 0.000 2.055 461 R HA -0.064 4.272 4.340 -0.007 0.000 0.228 461 R C 2.669 179.083 176.300 0.190 0.000 1.143 461 R CA 1.353 57.434 56.100 -0.032 0.000 0.945 461 R CB -0.434 29.764 30.300 -0.170 0.000 0.841 461 R HN 0.197 nan 8.270 nan 0.000 0.429 462 R N 0.528 121.031 120.500 0.005 0.000 2.113 462 R HA -0.159 4.176 4.340 -0.007 0.000 0.244 462 R C 2.175 178.506 176.300 0.053 0.000 1.142 462 R CA 2.006 58.029 56.100 -0.128 0.000 0.953 462 R CB -0.731 29.186 30.300 -0.638 0.000 0.860 462 R HN 0.369 nan 8.270 nan 0.000 0.438 463 G N 0.147 108.952 108.800 0.009 0.000 2.527 463 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.219 463 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.219 463 G C 1.044 176.002 174.900 0.097 0.000 1.117 463 G CA 0.218 45.344 45.100 0.044 0.000 0.759 463 G HN 0.363 nan 8.290 nan 0.000 0.556 464 R N -0.313 120.269 120.500 0.137 0.000 2.328 464 R HA 0.134 4.469 4.340 -0.007 0.000 0.206 464 R C 0.340 176.782 176.300 0.236 0.000 0.990 464 R CA 0.270 56.472 56.100 0.170 0.000 1.085 464 R CB -0.019 30.384 30.300 0.172 0.000 0.998 464 R HN 0.217 nan 8.270 nan 0.000 0.484 465 T N -2.174 112.495 114.554 0.191 0.000 2.883 465 T HA 0.456 4.801 4.350 -0.007 0.000 0.301 465 T C 0.028 174.811 174.700 0.140 0.000 1.158 465 T CA 0.205 62.411 62.100 0.177 0.000 1.007 465 T CB 1.776 70.748 68.868 0.173 0.000 1.186 465 T HN 0.282 nan 8.240 nan 0.000 0.499 466 G N 2.379 111.233 108.800 0.090 0.000 2.171 466 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.238 466 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.238 466 G C 0.066 175.017 174.900 0.086 0.000 1.039 466 G CA 0.206 45.340 45.100 0.056 0.000 0.759 466 G HN 0.704 nan 8.290 nan 0.000 0.501 467 R N 0.313 120.851 120.500 0.064 0.000 4.390 467 R HA 0.515 4.851 4.340 -0.007 0.000 0.229 467 R C 1.671 177.985 176.300 0.024 0.000 1.674 467 R CA 1.429 57.558 56.100 0.048 0.000 1.526 467 R CB -0.389 29.928 30.300 0.027 0.000 1.418 467 R HN 1.332 nan 8.270 nan 0.000 0.790 468 G N 0.291 109.107 108.800 0.027 0.000 2.792 468 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.201 468 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.201 468 G C -0.255 174.645 174.900 0.001 0.000 1.322 468 G CA -0.027 45.080 45.100 0.012 0.000 0.910 468 G HN 0.442 nan 8.290 nan 0.000 0.535 469 K N 3.253 123.651 120.400 -0.004 0.000 2.143 469 K HA 0.568 4.884 4.320 -0.007 0.000 0.272 469 K C -2.471 174.122 176.600 -0.012 0.000 1.001 469 K CA -1.547 54.733 56.287 -0.011 0.000 0.915 469 K CB 2.233 34.723 32.500 -0.016 0.000 1.047 469 K HN 0.225 nan 8.250 nan 0.000 0.458 470 P HA 0.102 nan 4.420 nan 0.000 0.271 470 P C -0.464 176.830 177.300 -0.010 0.000 1.216 470 P CA -0.121 62.961 63.100 -0.029 0.000 0.771 470 P CB 1.271 32.952 31.700 -0.031 0.000 0.864 471 G N 2.230 111.029 108.800 -0.001 0.000 2.932 471 G HA2 0.721 4.676 3.960 -0.007 0.000 0.283 471 G HA3 0.721 4.676 3.960 -0.007 0.000 0.283 471 G C -1.040 173.895 174.900 0.058 0.000 1.336 471 G CA -0.873 44.247 45.100 0.034 0.000 1.056 471 G HN 0.445 nan 8.290 nan 0.000 0.522 472 I N -0.578 120.050 120.570 0.097 0.000 2.785 472 I HA 0.359 4.524 4.170 -0.007 0.000 0.302 472 I C -1.685 174.558 176.117 0.210 0.000 1.069 472 I CA -0.856 60.521 61.300 0.128 0.000 1.045 472 I CB 2.683 40.737 38.000 0.090 0.000 1.236 472 I HN 0.503 nan 8.210 nan 0.000 0.429 473 Y N 5.207 125.570 120.300 0.105 0.000 2.332 473 Y HA 0.499 5.045 4.550 -0.008 0.000 0.326 473 Y C -0.887 175.120 175.900 0.179 0.000 0.978 473 Y CA -0.738 57.454 58.100 0.154 0.000 1.205 473 Y CB 0.935 39.507 38.460 0.187 0.000 1.131 473 Y HN 0.427 nan 8.280 nan 0.000 0.462 474 R N 6.594 126.881 120.500 -0.354 0.000 2.393 474 R HA 0.552 4.887 4.340 -0.007 0.000 0.310 474 R C -1.543 174.452 176.300 -0.508 0.000 0.968 474 R CA -0.719 55.137 56.100 -0.407 0.000 0.867 474 R CB 1.227 31.360 30.300 -0.278 0.000 1.124 474 R HN 0.607 nan 8.270 nan 0.000 0.450 475 F N -1.202 118.547 119.950 -0.335 0.000 2.563 475 F HA 0.455 4.977 4.527 -0.007 0.000 0.316 475 F C 0.474 176.270 175.800 -0.007 0.000 1.076 475 F CA -1.318 56.562 58.000 -0.201 0.000 0.921 475 F CB 0.637 39.571 39.000 -0.111 0.000 1.209 475 F HN 0.089 nan 8.300 nan 0.000 0.462 476 V N 1.266 121.339 119.914 0.265 0.000 2.488 476 V HA 0.225 4.341 4.120 -0.007 0.000 0.246 476 V C 0.989 177.234 176.094 0.252 0.000 1.046 476 V CA 1.438 63.868 62.300 0.216 0.000 1.053 476 V CB -0.065 31.858 31.823 0.167 0.000 0.679 476 V HN 0.954 nan 8.190 nan 0.000 0.458 477 A N 0.096 123.100 122.820 0.308 0.000 2.371 477 A HA 0.690 5.005 4.320 -0.007 0.000 0.311 477 A C -1.962 175.745 177.584 0.205 0.000 1.068 477 A CA -1.299 50.878 52.037 0.233 0.000 0.744 477 A CB 1.227 20.288 19.000 0.102 0.000 1.239 477 A HN 0.135 nan 8.150 nan 0.000 0.435 478 P HA 0.061 nan 4.420 nan 0.000 0.241 478 P C 0.764 177.966 177.300 -0.163 0.000 1.191 478 P CA 0.992 64.004 63.100 -0.147 0.000 0.771 478 P CB 0.389 32.115 31.700 0.045 0.000 0.929 479 G N 0.085 108.849 108.800 -0.059 0.000 2.601 479 G HA2 0.598 4.554 3.960 -0.007 0.000 0.317 479 G HA3 0.598 4.554 3.960 -0.007 0.000 0.317 479 G C -0.587 174.285 174.900 -0.045 0.000 1.246 479 G CA -0.545 44.523 45.100 -0.054 0.000 1.012 479 G HN 0.212 nan 8.290 nan 0.000 0.494 480 E N -1.571 118.604 120.200 -0.042 0.000 2.315 480 E HA 0.533 4.878 4.350 -0.007 0.000 0.256 480 E C -1.237 175.346 176.600 -0.029 0.000 1.148 480 E CA -1.118 55.260 56.400 -0.037 0.000 0.898 480 E CB 1.195 30.863 29.700 -0.053 0.000 1.708 480 E HN 0.419 nan 8.360 nan 0.000 0.473 481 R N -0.032 120.453 120.500 -0.026 0.000 2.750 481 R HA 0.518 4.854 4.340 -0.007 0.000 0.281 481 R C -2.699 173.587 176.300 -0.024 0.000 0.972 481 R CA -2.120 53.969 56.100 -0.019 0.000 0.912 481 R CB 1.866 32.161 30.300 -0.008 0.000 1.187 481 R HN 0.270 nan 8.270 nan 0.000 0.464 482 P HA -0.014 nan 4.420 nan 0.000 0.272 482 P C -0.328 176.963 177.300 -0.016 0.000 1.240 482 P CA -0.232 62.851 63.100 -0.027 0.000 0.791 482 P CB 0.706 32.391 31.700 -0.025 0.000 0.978 483 S N -0.011 115.675 115.700 -0.023 0.000 2.624 483 S HA 0.499 4.965 4.470 -0.007 0.000 0.263 483 S C 0.828 175.443 174.600 0.026 0.000 1.287 483 S CA 0.223 58.422 58.200 -0.001 0.000 0.990 483 S CB -0.188 62.993 63.200 -0.031 0.000 0.950 483 S HN 0.944 nan 8.310 nan 0.000 0.561 484 G N 0.207 109.051 108.800 0.073 0.000 2.207 484 G HA2 -0.072 3.883 3.960 -0.007 0.000 0.216 484 G HA3 -0.072 3.883 3.960 -0.007 0.000 0.216 484 G C -0.410 174.561 174.900 0.118 0.000 1.053 484 G CA 0.007 45.171 45.100 0.106 0.000 0.764 484 G HN 0.647 nan 8.290 nan 0.000 0.495 485 M N -0.342 119.342 119.600 0.139 0.000 2.255 485 M HA 0.520 4.995 4.480 -0.007 0.000 0.275 485 M C -0.580 175.813 176.300 0.154 0.000 1.050 485 M CA -0.846 54.501 55.300 0.078 0.000 0.978 485 M CB 1.621 34.235 32.600 0.023 0.000 1.761 485 M HN 0.461 nan 8.290 nan 0.000 0.479 486 F N 0.250 120.221 119.950 0.035 0.000 2.618 486 F HA 0.849 5.371 4.527 -0.008 0.000 0.332 486 F C -0.461 175.355 175.800 0.027 0.000 1.061 486 F CA -1.061 56.953 58.000 0.024 0.000 0.974 486 F CB 0.817 39.822 39.000 0.009 0.000 1.310 486 F HN 0.469 nan 8.300 nan 0.000 0.491 487 D N 0.227 120.767 120.400 0.232 0.000 2.225 487 D HA 0.209 4.845 4.640 -0.007 0.000 0.249 487 D C 1.074 177.480 176.300 0.176 0.000 1.052 487 D CA -0.031 54.043 54.000 0.124 0.000 0.909 487 D CB 2.050 42.928 40.800 0.129 0.000 1.186 487 D HN 0.679 nan 8.370 nan 0.000 0.431 488 S N 1.493 117.283 115.700 0.150 0.000 2.407 488 S HA -0.230 4.235 4.470 -0.007 0.000 0.235 488 S C 1.886 176.649 174.600 0.270 0.000 1.036 488 S CA 2.061 60.458 58.200 0.328 0.000 1.013 488 S CB -0.429 63.143 63.200 0.621 0.000 0.820 488 S HN 0.582 nan 8.310 nan 0.000 0.476 489 S N 0.494 116.295 115.700 0.168 0.000 2.400 489 S HA -0.067 4.398 4.470 -0.007 0.000 0.232 489 S C 1.751 176.356 174.600 0.008 0.000 1.025 489 S CA 1.306 59.524 58.200 0.030 0.000 0.993 489 S CB -0.830 62.439 63.200 0.116 0.000 0.808 489 S HN 0.386 nan 8.310 nan 0.000 0.478 490 V N 2.018 121.990 119.914 0.097 0.000 2.515 490 V HA -0.081 4.035 4.120 -0.007 0.000 0.250 490 V C 2.482 178.553 176.094 -0.037 0.000 1.058 490 V CA 1.531 63.856 62.300 0.042 0.000 1.064 490 V CB -0.851 31.021 31.823 0.081 0.000 0.675 490 V HN 0.473 nan 8.190 nan 0.000 0.461 491 L N -0.513 120.718 121.223 0.014 0.000 2.056 491 L HA -0.223 4.113 4.340 -0.007 0.000 0.207 491 L C 2.707 179.431 176.870 -0.243 0.000 1.078 491 L CA 1.741 56.570 54.840 -0.018 0.000 0.749 491 L CB -0.835 41.362 42.059 0.229 0.000 0.901 491 L HN 0.501 nan 8.230 nan 0.000 0.433 492 C N 0.452 119.257 119.300 -0.826 0.000 2.413 492 C HA -0.184 4.271 4.460 -0.007 0.000 0.277 492 C C 2.595 177.461 174.990 -0.207 0.000 1.265 492 C CA 1.264 59.695 59.018 -0.978 0.000 1.752 492 C CB -0.641 26.170 27.740 -1.549 0.000 1.998 492 C HN 0.511 nan 8.230 nan 0.000 0.489 493 E N -0.775 119.381 120.200 -0.074 0.000 2.107 493 E HA -0.157 4.188 4.350 -0.007 0.000 0.191 493 E C 2.270 178.788 176.600 -0.137 0.000 0.982 493 E CA 1.650 58.026 56.400 -0.040 0.000 0.809 493 E CB -0.142 29.480 29.700 -0.130 0.000 0.756 493 E HN 0.770 nan 8.360 nan 0.000 0.459 494 C N 0.152 119.331 119.300 -0.202 0.000 2.425 494 C HA -0.134 4.322 4.460 -0.007 0.000 0.277 494 C C 2.350 177.114 174.990 -0.378 0.000 1.280 494 C CA 0.490 59.341 59.018 -0.279 0.000 1.744 494 C CB -0.988 26.532 27.740 -0.366 0.000 1.989 494 C HN 0.470 nan 8.230 nan 0.000 0.491 495 Y N 0.544 120.591 120.300 -0.421 0.000 2.263 495 Y HA -0.130 4.416 4.550 -0.007 0.000 0.292 495 Y C 2.441 177.828 175.900 -0.854 0.000 1.130 495 Y CA 1.779 59.445 58.100 -0.722 0.000 1.179 495 Y CB -0.507 37.274 38.460 -1.132 0.000 0.998 495 Y HN 0.366 nan 8.280 nan 0.000 0.532 496 D N -0.025 120.100 120.400 -0.458 0.000 2.178 496 D HA -0.155 4.480 4.640 -0.007 0.000 0.202 496 D C 2.148 178.430 176.300 -0.031 0.000 0.974 496 D CA 1.170 55.144 54.000 -0.043 0.000 0.841 496 D CB 0.123 41.126 40.800 0.339 0.000 0.953 496 D HN 0.350 nan 8.370 nan 0.000 0.478 497 A N 0.570 123.362 122.820 -0.046 0.000 1.897 497 A HA 0.051 4.367 4.320 -0.007 0.000 0.215 497 A C 2.387 179.968 177.584 -0.005 0.000 1.181 497 A CA 1.793 53.853 52.037 0.038 0.000 0.620 497 A CB -1.042 18.033 19.000 0.125 0.000 0.821 497 A HN 0.336 nan 8.150 nan 0.000 0.443 498 G N -0.542 108.257 108.800 -0.003 0.000 2.446 498 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.217 498 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.217 498 G C 1.601 176.463 174.900 -0.063 0.000 1.168 498 G CA 1.464 46.582 45.100 0.031 0.000 0.771 498 G HN 0.527 nan 8.290 nan 0.000 0.551 499 C N 0.694 119.868 119.300 -0.211 0.000 2.476 499 C HA 0.300 4.755 4.460 -0.007 0.000 0.278 499 C C 3.536 178.402 174.990 -0.207 0.000 1.274 499 C CA 0.840 59.668 59.018 -0.317 0.000 1.713 499 C CB -0.936 26.297 27.740 -0.846 0.000 2.039 499 C HN 0.563 nan 8.230 nan 0.000 0.484 500 A N -0.889 121.824 122.820 -0.179 0.000 1.872 500 A HA -0.096 4.219 4.320 -0.007 0.000 0.214 500 A C 1.790 179.057 177.584 -0.527 0.000 1.187 500 A CA 1.231 53.121 52.037 -0.244 0.000 0.614 500 A CB -0.671 18.179 19.000 -0.250 0.000 0.826 500 A HN 0.768 nan 8.150 nan 0.000 0.442 501 W N -3.036 118.053 121.300 -0.351 0.000 2.808 501 W HA 0.221 4.878 4.660 -0.006 0.000 0.266 501 W C 1.014 177.187 176.519 -0.576 0.000 1.247 501 W CA 0.083 57.076 57.345 -0.587 0.000 1.440 501 W CB 0.230 29.047 29.460 -1.071 0.000 1.040 501 W HN 0.376 nan 8.180 nan 0.000 0.606 502 Y N 0.629 121.020 120.300 0.151 0.000 2.531 502 Y HA 0.166 4.711 4.550 -0.007 0.000 0.249 502 Y C 0.554 176.462 175.900 0.015 0.000 1.168 502 Y CA -0.840 57.302 58.100 0.070 0.000 1.226 502 Y CB -0.753 37.725 38.460 0.030 0.000 1.177 502 Y HN -0.089 nan 8.280 nan 0.000 0.527 503 E N 0.177 120.433 120.200 0.093 0.000 2.476 503 E HA -0.233 4.112 4.350 -0.007 0.000 0.251 503 E C -0.753 175.873 176.600 0.045 0.000 1.130 503 E CA 0.479 56.910 56.400 0.052 0.000 0.736 503 E CB -2.016 27.719 29.700 0.059 0.000 1.298 503 E HN 0.474 nan 8.360 nan 0.000 0.400 504 L N 0.960 122.205 121.223 0.036 0.000 2.272 504 L HA 0.342 4.678 4.340 -0.007 0.000 0.289 504 L C 0.933 177.799 176.870 -0.006 0.000 1.032 504 L CA -0.771 54.077 54.840 0.014 0.000 0.810 504 L CB 0.931 42.992 42.059 0.003 0.000 1.205 504 L HN -0.050 nan 8.230 nan 0.000 0.422 505 M N 3.958 123.564 119.600 0.010 0.000 2.252 505 M HA 0.101 4.576 4.480 -0.007 0.000 0.333 505 M C -1.283 175.043 176.300 0.043 0.000 1.111 505 M CA -1.874 53.439 55.300 0.023 0.000 1.140 505 M CB 0.474 33.094 32.600 0.032 0.000 1.538 505 M HN 0.219 nan 8.290 nan 0.000 0.448 506 P HA -0.171 nan 4.420 nan 0.000 0.217 506 P C 0.910 178.334 177.300 0.206 0.000 1.151 506 P CA 2.129 65.347 63.100 0.196 0.000 0.849 506 P CB 0.118 31.936 31.700 0.197 0.000 0.787 507 A N -0.631 122.264 122.820 0.125 0.000 1.969 507 A HA -0.195 4.120 4.320 -0.007 0.000 0.218 507 A C 2.320 179.947 177.584 0.071 0.000 1.169 507 A CA 1.338 53.438 52.037 0.105 0.000 0.635 507 A CB -0.960 18.085 19.000 0.075 0.000 0.810 507 A HN 0.069 nan 8.150 nan 0.000 0.445 508 E N -0.201 120.024 120.200 0.041 0.000 2.072 508 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 508 E C 2.078 178.668 176.600 -0.016 0.000 0.985 508 E CA 1.611 58.018 56.400 0.011 0.000 0.801 508 E CB -0.365 29.334 29.700 -0.000 0.000 0.750 508 E HN 0.574 nan 8.360 nan 0.000 0.452 509 T N 0.316 114.844 114.554 -0.044 0.000 2.720 509 T HA -0.123 4.222 4.350 -0.007 0.000 0.268 509 T C 1.841 176.454 174.700 -0.144 0.000 1.037 509 T CA 1.861 63.855 62.100 -0.176 0.000 1.144 509 T CB -0.443 68.188 68.868 -0.395 0.000 0.864 509 T HN 0.171 nan 8.240 nan 0.000 0.444 510 T N 1.656 116.228 114.554 0.030 0.000 2.929 510 T HA -0.030 4.316 4.350 -0.007 0.000 0.271 510 T C 2.102 176.847 174.700 0.075 0.000 1.085 510 T CA 0.481 62.656 62.100 0.125 0.000 1.125 510 T CB -0.368 68.635 68.868 0.224 0.000 0.874 510 T HN 0.168 nan 8.240 nan 0.000 0.494 511 V N 1.357 121.296 119.914 0.042 0.000 2.323 511 V HA -0.140 3.975 4.120 -0.007 0.000 0.244 511 V C 2.567 178.678 176.094 0.030 0.000 1.041 511 V CA 1.588 63.910 62.300 0.036 0.000 1.025 511 V CB -0.429 31.407 31.823 0.021 0.000 0.656 511 V HN 0.358 nan 8.190 nan 0.000 0.451 512 R N -0.487 120.013 120.500 0.001 0.000 2.073 512 R HA -0.106 4.230 4.340 -0.007 0.000 0.234 512 R C 2.108 178.424 176.300 0.027 0.000 1.134 512 R CA 1.190 57.290 56.100 0.000 0.000 0.952 512 R CB -0.512 29.761 30.300 -0.046 0.000 0.850 512 R HN 0.271 nan 8.270 nan 0.000 0.433 513 L N 0.546 121.765 121.223 -0.007 0.000 2.217 513 L HA -0.050 4.285 4.340 -0.007 0.000 0.211 513 L C 2.268 179.223 176.870 0.142 0.000 1.107 513 L CA 1.479 56.337 54.840 0.031 0.000 0.783 513 L CB -0.476 41.556 42.059 -0.045 0.000 0.919 513 L HN -0.002 nan 8.230 nan 0.000 0.442 514 R N 0.024 120.594 120.500 0.118 0.000 2.090 514 R HA 0.017 4.352 4.340 -0.007 0.000 0.228 514 R C 2.139 178.512 176.300 0.123 0.000 1.110 514 R CA 1.414 57.590 56.100 0.126 0.000 0.973 514 R CB -0.552 29.808 30.300 0.102 0.000 0.869 514 R HN 0.255 nan 8.270 nan 0.000 0.440 515 A N -0.641 122.244 122.820 0.109 0.000 1.969 515 A HA -0.158 4.157 4.320 -0.007 0.000 0.218 515 A C 2.074 179.724 177.584 0.111 0.000 1.169 515 A CA 1.323 53.415 52.037 0.092 0.000 0.635 515 A CB -0.848 18.196 19.000 0.073 0.000 0.810 515 A HN 0.535 nan 8.150 nan 0.000 0.445 516 Y N 0.362 120.680 120.300 0.030 0.000 2.163 516 Y HA -0.141 4.405 4.550 -0.007 0.000 0.288 516 Y C 2.222 178.162 175.900 0.066 0.000 1.136 516 Y CA 2.139 60.258 58.100 0.032 0.000 1.147 516 Y CB -0.238 38.230 38.460 0.014 0.000 0.987 516 Y HN 0.255 nan 8.280 nan 0.000 0.509 517 M N -0.182 119.597 119.600 0.298 0.000 2.630 517 M HA -0.100 4.376 4.480 -0.007 0.000 0.254 517 M C 0.947 177.306 176.300 0.098 0.000 1.092 517 M CA 1.299 56.723 55.300 0.207 0.000 1.087 517 M CB -0.365 32.361 32.600 0.210 0.000 1.453 517 M HN 0.379 nan 8.290 nan 0.000 0.509 518 N N -0.511 118.234 118.700 0.075 0.000 2.388 518 N HA 0.013 4.748 4.740 -0.007 0.000 0.176 518 N C -0.184 175.342 175.510 0.028 0.000 1.062 518 N CA 0.235 53.316 53.050 0.051 0.000 0.895 518 N CB 0.567 39.087 38.487 0.055 0.000 1.018 518 N HN 0.099 nan 8.380 nan 0.000 0.456 519 T N 3.079 117.633 114.554 0.001 0.000 2.761 519 T HA 0.233 4.578 4.350 -0.007 0.000 0.296 519 T C -2.416 172.278 174.700 -0.010 0.000 0.934 519 T CA -1.085 61.008 62.100 -0.012 0.000 1.091 519 T CB 1.326 70.160 68.868 -0.057 0.000 0.896 519 T HN -0.018 nan 8.240 nan 0.000 0.515 520 P HA 0.373 nan 4.420 nan 0.000 0.272 520 P C 0.835 178.194 177.300 0.099 0.000 1.230 520 P CA 0.087 63.207 63.100 0.034 0.000 0.788 520 P CB 0.373 32.075 31.700 0.003 0.000 0.949 521 G N 0.092 108.915 108.800 0.039 0.000 2.212 521 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.255 521 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.255 521 G C -0.462 174.544 174.900 0.177 0.000 1.062 521 G CA -0.254 44.893 45.100 0.078 0.000 0.815 521 G HN 0.408 nan 8.290 nan 0.000 0.497 522 L N -1.326 119.932 121.223 0.059 0.000 2.359 522 L HA 0.562 4.898 4.340 -0.007 0.000 0.256 522 L C -2.170 174.752 176.870 0.086 0.000 1.026 522 L CA -2.709 52.128 54.840 -0.004 0.000 0.828 522 L CB 2.079 43.944 42.059 -0.323 0.000 1.406 522 L HN -0.158 nan 8.230 nan 0.000 0.413 523 P HA 0.019 nan 4.420 nan 0.000 0.265 523 P C -0.938 176.603 177.300 0.401 0.000 1.187 523 P CA 0.044 63.347 63.100 0.338 0.000 0.766 523 P CB 0.574 32.556 31.700 0.469 0.000 0.820 524 V N 3.325 123.354 119.914 0.191 0.000 2.630 524 V HA 0.557 4.673 4.120 -0.007 0.000 0.305 524 V C 0.103 175.980 176.094 -0.363 0.000 1.046 524 V CA -0.162 62.138 62.300 0.000 0.000 0.934 524 V CB 1.956 33.773 31.823 -0.010 0.000 1.003 524 V HN 0.769 nan 8.190 nan 0.000 0.451 525 C N 3.342 122.346 119.300 -0.494 0.000 3.170 525 C HA 0.437 4.892 4.460 -0.007 0.000 0.319 525 C C -0.538 174.242 174.990 -0.350 0.000 1.260 525 C CA -0.698 57.899 59.018 -0.702 0.000 1.374 525 C CB 1.936 28.815 27.740 -1.434 0.000 1.739 525 C HN 0.861 nan 8.230 nan 0.000 0.479 526 Q N 2.535 122.146 119.800 -0.316 0.000 2.286 526 Q HA 0.054 4.390 4.340 -0.007 0.000 0.290 526 Q C -0.171 175.644 176.000 -0.308 0.000 1.049 526 Q CA 0.922 56.547 55.803 -0.296 0.000 0.923 526 Q CB 0.671 29.180 28.738 -0.382 0.000 1.183 526 Q HN 0.776 nan 8.270 nan 0.000 0.383 527 D N 2.938 123.279 120.400 -0.099 0.000 2.357 527 D HA -0.050 4.586 4.640 -0.007 0.000 0.265 527 D C -0.121 176.330 176.300 0.251 0.000 1.334 527 D CA 0.509 54.547 54.000 0.064 0.000 0.984 527 D CB -0.079 40.774 40.800 0.088 0.000 1.077 527 D HN 0.515 nan 8.370 nan 0.000 0.514 528 H N 2.866 122.066 119.070 0.217 0.000 2.567 528 H HA 0.071 4.623 4.556 -0.007 0.000 0.267 528 H C 1.330 176.820 175.328 0.269 0.000 1.148 528 H CA -0.530 55.647 56.048 0.215 0.000 1.031 528 H CB 0.921 30.885 29.762 0.337 0.000 1.691 528 H HN 0.240 nan 8.280 nan 0.000 0.588 529 L N 0.894 122.354 121.223 0.396 0.000 2.012 529 L HA -0.208 4.127 4.340 -0.007 0.000 0.210 529 L C 2.202 179.185 176.870 0.188 0.000 1.073 529 L CA 1.811 56.877 54.840 0.377 0.000 0.748 529 L CB -0.440 41.816 42.059 0.330 0.000 0.891 529 L HN 0.372 nan 8.230 nan 0.000 0.431 530 E N -1.293 118.983 120.200 0.127 0.000 2.085 530 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 530 E C 2.123 178.712 176.600 -0.018 0.000 0.994 530 E CA 1.363 57.794 56.400 0.051 0.000 0.801 530 E CB -0.319 29.405 29.700 0.039 0.000 0.743 530 E HN 0.371 nan 8.360 nan 0.000 0.453 531 F N 0.421 120.226 119.950 -0.242 0.000 2.051 531 F HA -0.189 4.333 4.527 -0.009 0.000 0.296 531 F C 1.725 177.270 175.800 -0.425 0.000 1.122 531 F CA 1.517 59.246 58.000 -0.453 0.000 1.201 531 F CB -0.826 37.693 39.000 -0.800 0.000 0.978 531 F HN 0.038 nan 8.300 nan 0.000 0.472 532 W N 0.908 121.899 121.300 -0.514 0.000 2.355 532 W HA -0.157 4.498 4.660 -0.008 0.000 0.309 532 W C 2.688 178.726 176.519 -0.802 0.000 1.206 532 W CA 1.325 58.216 57.345 -0.756 0.000 1.284 532 W CB -0.718 28.334 29.460 -0.681 0.000 1.145 532 W HN 0.130 nan 8.180 nan 0.000 0.502 533 E N 0.377 120.189 120.200 -0.646 0.000 2.085 533 E HA -0.184 4.162 4.350 -0.007 0.000 0.194 533 E C 2.415 178.967 176.600 -0.080 0.000 0.994 533 E CA 1.600 57.795 56.400 -0.341 0.000 0.801 533 E CB -0.623 29.068 29.700 -0.016 0.000 0.743 533 E HN 0.269 nan 8.360 nan 0.000 0.453 534 G N 1.142 109.878 108.800 -0.106 0.000 2.446 534 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.217 534 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.217 534 G C 1.667 176.597 174.900 0.050 0.000 1.168 534 G CA 1.418 46.505 45.100 -0.022 0.000 0.771 534 G HN 0.362 nan 8.290 nan 0.000 0.551 535 V N -1.119 118.722 119.914 -0.122 0.000 2.358 535 V HA -0.035 4.080 4.120 -0.007 0.000 0.246 535 V C 2.466 178.590 176.094 0.050 0.000 1.047 535 V CA 1.909 64.213 62.300 0.007 0.000 1.035 535 V CB -0.729 30.967 31.823 -0.212 0.000 0.658 535 V HN 0.210 nan 8.190 nan 0.000 0.452 536 F N 1.730 121.668 119.950 -0.020 0.000 2.269 536 F HA -0.059 4.464 4.527 -0.006 0.000 0.301 536 F C 2.648 178.435 175.800 -0.022 0.000 1.082 536 F CA 2.057 60.058 58.000 0.001 0.000 1.360 536 F CB -1.055 37.937 39.000 -0.014 0.000 1.041 536 F HN 0.163 nan 8.300 nan 0.000 0.512 537 T N -1.079 113.564 114.554 0.148 0.000 2.867 537 T HA -0.097 4.248 4.350 -0.007 0.000 0.268 537 T C 2.265 176.926 174.700 -0.065 0.000 1.057 537 T CA 1.308 63.448 62.100 0.066 0.000 1.136 537 T CB -0.734 68.188 68.868 0.090 0.000 0.874 537 T HN 0.424 nan 8.240 nan 0.000 0.466 538 G N 0.640 109.344 108.800 -0.159 0.000 2.712 538 G HA2 0.091 4.047 3.960 -0.007 0.000 0.212 538 G HA3 0.091 4.047 3.960 -0.007 0.000 0.212 538 G C 0.447 175.070 174.900 -0.462 0.000 1.142 538 G CA -0.061 44.653 45.100 -0.644 0.000 0.789 538 G HN 0.342 nan 8.290 nan 0.000 0.535 539 L N 3.316 124.322 121.223 -0.362 0.000 2.391 539 L HA 0.258 4.594 4.340 -0.007 0.000 0.249 539 L C 1.037 177.686 176.870 -0.368 0.000 1.308 539 L CA -0.326 54.081 54.840 -0.722 0.000 1.209 539 L CB -0.562 41.021 42.059 -0.794 0.000 1.401 539 L HN 0.082 nan 8.230 nan 0.000 0.416 540 T N -2.761 111.696 114.554 -0.161 0.000 2.913 540 T HA 0.324 4.670 4.350 -0.007 0.000 0.287 540 T C 0.341 175.101 174.700 0.100 0.000 1.008 540 T CA -0.564 61.467 62.100 -0.115 0.000 1.067 540 T CB 0.801 69.440 68.868 -0.382 0.000 0.996 540 T HN 0.473 nan 8.240 nan 0.000 0.513 541 H N -0.988 118.196 119.070 0.191 0.000 2.748 541 H HA -0.131 4.419 4.556 -0.011 0.000 0.322 541 H C 0.190 175.628 175.328 0.182 0.000 1.208 541 H CA 0.110 56.251 56.048 0.156 0.000 1.151 541 H CB -1.938 27.881 29.762 0.095 0.000 1.505 541 H HN 0.811 nan 8.280 nan 0.000 0.429 542 I N 0.432 121.213 120.570 0.352 0.000 2.938 542 I HA -0.022 4.143 4.170 -0.007 0.000 0.285 542 I C 0.998 177.140 176.117 0.041 0.000 1.182 542 I CA 0.185 61.611 61.300 0.210 0.000 1.388 542 I CB 0.544 38.640 38.000 0.159 0.000 1.390 542 I HN 0.214 nan 8.210 nan 0.000 0.600 543 D N 5.206 125.554 120.400 -0.087 0.000 2.325 543 D HA 0.160 4.796 4.640 -0.007 0.000 0.251 543 D C 0.678 176.910 176.300 -0.114 0.000 1.196 543 D CA 0.189 54.057 54.000 -0.220 0.000 0.866 543 D CB 1.789 42.212 40.800 -0.630 0.000 1.101 543 D HN 0.682 nan 8.370 nan 0.000 0.476 544 A N 4.909 127.692 122.820 -0.061 0.000 1.892 544 A HA -0.249 4.066 4.320 -0.007 0.000 0.218 544 A C 2.062 179.681 177.584 0.058 0.000 1.188 544 A CA 1.455 53.499 52.037 0.011 0.000 0.631 544 A CB -0.743 18.268 19.000 0.019 0.000 0.822 544 A HN 0.878 nan 8.150 nan 0.000 0.447 545 H N -1.782 117.255 119.070 -0.055 0.000 2.326 545 H HA -0.128 4.423 4.556 -0.008 0.000 0.301 545 H C 1.901 177.360 175.328 0.219 0.000 1.081 545 H CA 1.755 57.835 56.048 0.054 0.000 1.334 545 H CB -0.163 29.634 29.762 0.059 0.000 1.385 545 H HN 0.445 nan 8.280 nan 0.000 0.504 546 F N 0.786 120.740 119.950 0.005 0.000 2.120 546 F HA -0.206 4.316 4.527 -0.008 0.000 0.300 546 F C 2.684 178.426 175.800 -0.097 0.000 1.095 546 F CA 0.621 58.586 58.000 -0.058 0.000 1.249 546 F CB -1.290 37.707 39.000 -0.006 0.000 0.995 546 F HN 0.203 nan 8.300 nan 0.000 0.480 547 L N -0.101 121.192 121.223 0.116 0.000 2.083 547 L HA -0.191 4.144 4.340 -0.007 0.000 0.209 547 L C 2.382 179.209 176.870 -0.071 0.000 1.083 547 L CA 1.689 56.535 54.840 0.010 0.000 0.752 547 L CB -0.998 41.068 42.059 0.012 0.000 0.899 547 L HN -0.017 nan 8.230 nan 0.000 0.433 548 S N -0.759 114.894 115.700 -0.078 0.000 2.356 548 S HA -0.226 4.240 4.470 -0.007 0.000 0.223 548 S C 1.792 176.319 174.600 -0.122 0.000 1.032 548 S CA 1.481 59.612 58.200 -0.114 0.000 1.005 548 S CB -0.322 62.833 63.200 -0.075 0.000 0.867 548 S HN 0.584 nan 8.310 nan 0.000 0.449 549 Q N 0.625 120.328 119.800 -0.161 0.000 2.002 549 Q HA -0.152 4.183 4.340 -0.007 0.000 0.204 549 Q C 2.681 178.638 176.000 -0.073 0.000 0.988 549 Q CA 1.880 57.601 55.803 -0.137 0.000 0.843 549 Q CB -0.894 27.735 28.738 -0.182 0.000 0.908 549 Q HN 0.781 nan 8.270 nan 0.000 0.420 550 T N -0.920 113.596 114.554 -0.062 0.000 2.881 550 T HA -0.136 4.210 4.350 -0.007 0.000 0.270 550 T C 1.628 176.316 174.700 -0.019 0.000 1.068 550 T CA 1.277 63.350 62.100 -0.046 0.000 1.131 550 T CB -0.041 68.806 68.868 -0.035 0.000 0.871 550 T HN 0.141 nan 8.240 nan 0.000 0.479 551 K N 0.253 120.615 120.400 -0.063 0.000 2.007 551 K HA 0.032 4.348 4.320 -0.007 0.000 0.206 551 K C 2.923 179.618 176.600 0.159 0.000 1.047 551 K CA 1.021 57.283 56.287 -0.042 0.000 0.937 551 K CB -0.151 32.072 32.500 -0.462 0.000 0.718 551 K HN 0.179 nan 8.250 nan 0.000 0.438 552 Q N 0.665 120.515 119.800 0.083 0.000 2.096 552 Q HA -0.085 4.251 4.340 -0.007 0.000 0.204 552 Q C 1.978 178.030 176.000 0.087 0.000 0.982 552 Q CA 1.453 57.325 55.803 0.115 0.000 0.850 552 Q CB -0.133 28.641 28.738 0.060 0.000 0.901 552 Q HN 0.176 nan 8.270 nan 0.000 0.422 553 S N -0.476 115.251 115.700 0.045 0.000 2.584 553 S HA -0.010 4.455 4.470 -0.007 0.000 0.240 553 S C 1.090 175.712 174.600 0.037 0.000 0.975 553 S CA 0.651 58.866 58.200 0.025 0.000 0.949 553 S CB -0.384 62.810 63.200 -0.010 0.000 0.761 553 S HN 0.636 nan 8.310 nan 0.000 0.536 554 G N 2.269 111.117 108.800 0.080 0.000 2.305 554 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.287 554 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.287 554 G C -0.175 174.744 174.900 0.031 0.000 1.036 554 G CA -0.013 45.130 45.100 0.072 0.000 0.887 554 G HN 0.482 nan 8.290 nan 0.000 0.505 555 E N -0.613 119.602 120.200 0.026 0.000 2.392 555 E HA 0.114 4.460 4.350 -0.007 0.000 0.256 555 E C 1.335 177.916 176.600 -0.032 0.000 1.145 555 E CA -0.314 56.080 56.400 -0.010 0.000 0.929 555 E CB 0.432 30.119 29.700 -0.022 0.000 0.998 555 E HN 0.491 nan 8.360 nan 0.000 0.442 556 N N 0.064 118.718 118.700 -0.077 0.000 2.216 556 N HA -0.061 4.674 4.740 -0.007 0.000 0.183 556 N C -0.103 175.043 175.510 -0.607 0.000 1.017 556 N CA 0.850 53.703 53.050 -0.328 0.000 0.861 556 N CB 0.101 38.400 38.487 -0.313 0.000 0.986 556 N HN 0.256 nan 8.380 nan 0.000 0.428 557 F N -0.465 119.513 119.950 0.047 0.000 2.584 557 F HA 0.364 4.887 4.527 -0.007 0.000 0.328 557 F C -2.062 173.792 175.800 0.090 0.000 1.407 557 F CA -1.850 56.205 58.000 0.092 0.000 1.145 557 F CB 1.776 40.829 39.000 0.089 0.000 1.440 557 F HN -0.181 nan 8.300 nan 0.000 0.580 558 P HA -0.248 nan 4.420 nan 0.000 0.216 558 P C 1.609 179.008 177.300 0.165 0.000 1.153 558 P CA 1.583 64.750 63.100 0.111 0.000 0.858 558 P CB 0.127 31.857 31.700 0.051 0.000 0.789 559 Y N 0.032 120.435 120.300 0.171 0.000 2.109 559 Y HA -0.137 4.408 4.550 -0.008 0.000 0.285 559 Y C 2.193 178.282 175.900 0.315 0.000 1.131 559 Y CA 1.503 59.749 58.100 0.244 0.000 1.121 559 Y CB -1.002 37.644 38.460 0.310 0.000 0.987 559 Y HN -0.245 nan 8.280 nan 0.000 0.495 560 L N -1.201 120.268 121.223 0.411 0.000 2.187 560 L HA -0.226 4.110 4.340 -0.007 0.000 0.213 560 L C 2.171 179.260 176.870 0.365 0.000 1.100 560 L CA 0.882 55.890 54.840 0.280 0.000 0.765 560 L CB -0.713 41.337 42.059 -0.015 0.000 0.904 560 L HN 0.166 nan 8.230 nan 0.000 0.437 561 V N 0.033 120.093 119.914 0.243 0.000 2.255 561 V HA -0.207 3.908 4.120 -0.007 0.000 0.243 561 V C 2.721 178.949 176.094 0.223 0.000 1.038 561 V CA 1.761 64.137 62.300 0.125 0.000 1.008 561 V CB -0.757 30.961 31.823 -0.175 0.000 0.645 561 V HN 0.454 nan 8.190 nan 0.000 0.449 562 A N -1.446 121.449 122.820 0.126 0.000 2.019 562 A HA -0.257 4.058 4.320 -0.007 0.000 0.219 562 A C 2.120 179.777 177.584 0.121 0.000 1.164 562 A CA 1.878 53.997 52.037 0.136 0.000 0.644 562 A CB -0.713 18.337 19.000 0.083 0.000 0.805 562 A HN 0.639 nan 8.150 nan 0.000 0.449 563 Y N -0.149 120.151 120.300 0.001 0.000 2.263 563 Y HA -0.140 4.404 4.550 -0.010 0.000 0.292 563 Y C 2.576 178.520 175.900 0.072 0.000 1.130 563 Y CA 2.029 60.117 58.100 -0.019 0.000 1.179 563 Y CB -0.187 38.220 38.460 -0.089 0.000 0.998 563 Y HN 0.427 nan 8.280 nan 0.000 0.532 564 Q N 0.430 120.346 119.800 0.193 0.000 2.119 564 Q HA -0.108 4.227 4.340 -0.007 0.000 0.201 564 Q C 2.216 178.164 176.000 -0.086 0.000 0.972 564 Q CA 1.864 57.679 55.803 0.021 0.000 0.847 564 Q CB -0.590 28.259 28.738 0.185 0.000 0.903 564 Q HN 0.454 nan 8.270 nan 0.000 0.433 565 A N -0.657 122.228 122.820 0.109 0.000 1.902 565 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 565 A C 2.305 179.964 177.584 0.124 0.000 1.181 565 A CA 1.949 54.030 52.037 0.072 0.000 0.623 565 A CB -1.079 17.975 19.000 0.091 0.000 0.818 565 A HN 0.492 nan 8.150 nan 0.000 0.443 566 T N -0.090 114.509 114.554 0.075 0.000 2.708 566 T HA -0.156 4.190 4.350 -0.007 0.000 0.266 566 T C 2.027 176.602 174.700 -0.208 0.000 1.037 566 T CA 2.138 64.190 62.100 -0.079 0.000 1.146 566 T CB -0.770 67.884 68.868 -0.356 0.000 0.865 566 T HN 0.689 nan 8.240 nan 0.000 0.435 567 V N -0.057 119.637 119.914 -0.365 0.000 2.427 567 V HA -0.135 3.981 4.120 -0.007 0.000 0.248 567 V C 2.477 178.419 176.094 -0.253 0.000 1.051 567 V CA 1.349 63.441 62.300 -0.348 0.000 1.048 567 V CB -1.500 30.000 31.823 -0.539 0.000 0.666 567 V HN 0.564 nan 8.190 nan 0.000 0.456 568 C N 1.157 120.319 119.300 -0.230 0.000 2.436 568 C HA 0.035 4.491 4.460 -0.007 0.000 0.277 568 C C 3.361 178.304 174.990 -0.079 0.000 1.241 568 C CA 1.405 60.310 59.018 -0.189 0.000 1.721 568 C CB -1.574 26.017 27.740 -0.248 0.000 2.043 568 C HN 0.741 nan 8.230 nan 0.000 0.472 569 A N 0.989 123.812 122.820 0.005 0.000 1.883 569 A HA -0.199 4.116 4.320 -0.007 0.000 0.217 569 A C 2.209 179.807 177.584 0.023 0.000 1.186 569 A CA 1.595 53.680 52.037 0.080 0.000 0.624 569 A CB -0.503 18.640 19.000 0.237 0.000 0.822 569 A HN 0.635 nan 8.150 nan 0.000 0.444 570 R N -0.379 120.111 120.500 -0.016 0.000 2.193 570 R HA -0.043 4.292 4.340 -0.007 0.000 0.229 570 R C 1.894 178.181 176.300 -0.022 0.000 1.110 570 R CA 1.266 57.353 56.100 -0.021 0.000 0.988 570 R CB -0.735 29.552 30.300 -0.022 0.000 0.871 570 R HN 0.531 nan 8.270 nan 0.000 0.458 571 A N 0.369 123.168 122.820 -0.036 0.000 2.267 571 A HA 0.034 4.350 4.320 -0.007 0.000 0.213 571 A C 0.408 177.943 177.584 -0.083 0.000 1.192 571 A CA -0.181 51.827 52.037 -0.049 0.000 0.851 571 A CB 0.199 19.174 19.000 -0.041 0.000 0.881 571 A HN 0.302 nan 8.150 nan 0.000 0.494 572 Q N -1.798 117.978 119.800 -0.039 0.000 2.478 572 Q HA -0.200 4.136 4.340 -0.007 0.000 0.286 572 Q C 0.063 176.114 176.000 0.085 0.000 1.299 572 Q CA 0.482 56.293 55.803 0.014 0.000 0.826 572 Q CB -2.208 26.474 28.738 -0.093 0.000 1.199 572 Q HN 0.942 nan 8.270 nan 0.000 0.451 573 A N 0.763 123.595 122.820 0.020 0.000 2.354 573 A HA 0.917 5.232 4.320 -0.007 0.000 0.321 573 A C -2.423 175.127 177.584 -0.057 0.000 1.125 573 A CA -1.398 50.641 52.037 0.002 0.000 0.799 573 A CB 1.387 20.346 19.000 -0.068 0.000 1.293 573 A HN 0.030 nan 8.150 nan 0.000 0.452 574 P HA 0.348 nan 4.420 nan 0.000 0.279 574 P C -2.770 174.224 177.300 -0.509 0.000 1.252 574 P CA -1.546 61.418 63.100 -0.227 0.000 0.811 574 P CB 0.566 32.209 31.700 -0.095 0.000 1.035 575 P HA 0.056 nan 4.420 nan 0.000 0.271 575 P C -1.733 174.934 177.300 -1.056 0.000 1.238 575 P CA -1.126 61.291 63.100 -1.138 0.000 0.794 575 P CB -0.772 30.133 31.700 -1.324 0.000 0.959 576 P HA -0.072 nan 4.420 nan 0.000 0.226 576 P C 0.446 177.471 177.300 -0.458 0.000 1.153 576 P CA 1.241 63.931 63.100 -0.683 0.000 0.777 576 P CB 0.162 31.526 31.700 -0.561 0.000 0.794 577 S N -2.679 112.694 115.700 -0.544 0.000 2.611 577 S HA 0.327 4.792 4.470 -0.007 0.000 0.268 577 S C -1.304 173.200 174.600 -0.161 0.000 1.156 577 S CA -0.847 57.254 58.200 -0.165 0.000 0.817 577 S CB 0.057 63.312 63.200 0.093 0.000 1.122 577 S HN 0.008 nan 8.310 nan 0.000 0.466 578 W N 1.563 122.934 121.300 0.119 0.000 3.067 578 W HA 0.284 4.939 4.660 -0.007 0.000 0.417 578 W C 0.481 177.100 176.519 0.166 0.000 1.029 578 W CA -0.210 57.218 57.345 0.138 0.000 1.992 578 W CB 0.115 29.610 29.460 0.058 0.000 1.122 578 W HN 0.925 nan 8.180 nan 0.000 0.681 579 D N -0.345 120.278 120.400 0.372 0.000 2.354 579 D HA -0.135 4.500 4.640 -0.007 0.000 0.238 579 D C 1.639 178.040 176.300 0.168 0.000 1.250 579 D CA 0.339 54.478 54.000 0.233 0.000 0.911 579 D CB 1.043 41.946 40.800 0.172 0.000 1.163 579 D HN -0.090 nan 8.370 nan 0.000 0.456 580 Q N 0.773 120.620 119.800 0.078 0.000 2.182 580 Q HA -0.296 4.039 4.340 -0.007 0.000 0.213 580 Q C 2.012 177.972 176.000 -0.066 0.000 1.000 580 Q CA 2.435 58.252 55.803 0.024 0.000 0.889 580 Q CB -0.465 28.273 28.738 -0.001 0.000 0.932 580 Q HN 0.788 nan 8.270 nan 0.000 0.415 581 M N -1.591 117.882 119.600 -0.211 0.000 2.089 581 M HA -0.216 4.260 4.480 -0.007 0.000 0.257 581 M C 0.324 176.224 176.300 -0.666 0.000 1.071 581 M CA 1.908 56.881 55.300 -0.545 0.000 1.096 581 M CB -0.174 31.909 32.600 -0.861 0.000 1.330 581 M HN 0.318 nan 8.290 nan 0.000 0.403 582 W N 0.455 121.736 121.300 -0.031 0.000 3.213 582 W HA 0.243 4.899 4.660 -0.006 0.000 0.430 582 W C 1.688 178.203 176.519 -0.006 0.000 0.975 582 W CA -0.621 56.659 57.345 -0.108 0.000 2.015 582 W CB -0.211 29.084 29.460 -0.274 0.000 1.047 582 W HN 0.241 nan 8.180 nan 0.000 0.797 583 K N 0.932 121.407 120.400 0.126 0.000 2.057 583 K HA -0.223 4.092 4.320 -0.007 0.000 0.207 583 K C 2.066 178.718 176.600 0.087 0.000 1.049 583 K CA 2.044 58.417 56.287 0.143 0.000 0.931 583 K CB -0.441 32.091 32.500 0.054 0.000 0.714 583 K HN 0.402 nan 8.250 nan 0.000 0.440 584 C N 0.218 119.491 119.300 -0.045 0.000 2.409 584 C HA -0.000 4.456 4.460 -0.007 0.000 0.288 584 C C 1.765 176.563 174.990 -0.321 0.000 1.395 584 C CA -0.112 58.788 59.018 -0.197 0.000 1.792 584 C CB -1.046 26.484 27.740 -0.349 0.000 1.847 584 C HN 0.391 nan 8.230 nan 0.000 0.534 585 L N 0.530 121.676 121.223 -0.127 0.000 2.653 585 L HA 0.485 4.820 4.340 -0.007 0.000 0.231 585 L C 0.800 177.873 176.870 0.339 0.000 1.153 585 L CA -0.280 54.547 54.840 -0.021 0.000 0.933 585 L CB -0.699 41.324 42.059 -0.060 0.000 1.175 585 L HN 0.356 nan 8.230 nan 0.000 0.473 586 I N 2.138 122.864 120.570 0.261 0.000 2.574 586 I HA -0.025 4.141 4.170 -0.007 0.000 0.291 586 I C 0.143 176.299 176.117 0.064 0.000 1.131 586 I CA 0.344 61.727 61.300 0.137 0.000 1.352 586 I CB -0.317 37.716 38.000 0.055 0.000 1.431 586 I HN 0.399 nan 8.210 nan 0.000 0.543 587 R N 3.541 124.064 120.500 0.038 0.000 2.233 587 R HA 0.026 4.362 4.340 -0.007 0.000 0.145 587 R C -0.572 175.774 176.300 0.075 0.000 0.958 587 R CA -0.330 55.791 56.100 0.035 0.000 0.709 587 R CB -1.897 28.455 30.300 0.086 0.000 1.248 587 R HN 0.328 nan 8.270 nan 0.000 0.474 588 L N -0.742 120.447 121.223 -0.058 0.000 2.447 588 L HA 0.039 4.374 4.340 -0.007 0.000 0.225 588 L C 2.204 179.102 176.870 0.046 0.000 1.148 588 L CA 1.346 56.209 54.840 0.039 0.000 0.808 588 L CB -0.646 41.151 42.059 -0.437 0.000 0.928 588 L HN 0.254 nan 8.230 nan 0.000 0.448 589 K N 0.618 121.016 120.400 -0.004 0.000 2.001 589 K HA -0.127 4.188 4.320 -0.007 0.000 0.214 589 K C -0.293 176.319 176.600 0.019 0.000 1.050 589 K CA 1.852 58.136 56.287 -0.006 0.000 0.934 589 K CB -1.403 31.089 32.500 -0.014 0.000 0.718 589 K HN 0.270 nan 8.250 nan 0.000 0.443 590 P HA 0.014 nan 4.420 nan 0.000 0.220 590 P C 0.006 177.391 177.300 0.141 0.000 1.154 590 P CA 1.101 64.256 63.100 0.092 0.000 0.830 590 P CB -0.223 31.543 31.700 0.111 0.000 0.803 591 T N -0.719 113.933 114.554 0.163 0.000 4.096 591 T HA 0.098 4.444 4.350 -0.007 0.000 0.241 591 T C 1.314 176.116 174.700 0.169 0.000 0.869 591 T CA 0.026 62.243 62.100 0.195 0.000 0.909 591 T CB -1.558 67.429 68.868 0.199 0.000 1.260 591 T HN 0.086 nan 8.240 nan 0.000 0.692 592 L N -1.295 119.968 121.223 0.066 0.000 2.084 592 L HA 0.314 4.649 4.340 -0.007 0.000 0.202 592 L C 0.707 177.548 176.870 -0.049 0.000 1.074 592 L CA 0.098 54.909 54.840 -0.047 0.000 0.757 592 L CB -1.455 40.487 42.059 -0.195 0.000 0.918 592 L HN 0.167 nan 8.230 nan 0.000 0.444 593 H N 1.861 120.944 119.070 0.020 0.000 3.237 593 H HA 0.134 4.688 4.556 -0.004 0.000 0.263 593 H C 1.494 176.816 175.328 -0.010 0.000 0.854 593 H CA 0.446 56.496 56.048 0.004 0.000 1.416 593 H CB -0.631 29.131 29.762 -0.001 0.000 1.432 593 H HN 0.442 nan 8.280 nan 0.000 0.529 594 G N 5.359 114.204 108.800 0.075 0.000 2.940 594 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.215 594 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.215 594 G C -1.343 173.553 174.900 -0.008 0.000 1.322 594 G CA 0.097 45.211 45.100 0.023 0.000 0.781 594 G HN 0.524 nan 8.290 nan 0.000 0.728 595 P HA 0.184 nan 4.420 nan 0.000 0.262 595 P C 0.149 177.405 177.300 -0.074 0.000 1.199 595 P CA 0.425 63.497 63.100 -0.047 0.000 0.763 595 P CB 0.529 32.212 31.700 -0.030 0.000 0.790 596 T N 2.803 117.276 114.554 -0.135 0.000 2.806 596 T HA 0.379 4.724 4.350 -0.007 0.000 0.290 596 T C -2.393 172.188 174.700 -0.198 0.000 0.966 596 T CA -2.619 59.361 62.100 -0.200 0.000 1.060 596 T CB 0.488 69.171 68.868 -0.310 0.000 0.927 596 T HN 0.174 nan 8.240 nan 0.000 0.485 597 P HA 0.203 nan 4.420 nan 0.000 0.268 597 P C -0.163 176.960 177.300 -0.294 0.000 1.541 597 P CA -0.395 62.583 63.100 -0.204 0.000 1.093 597 P CB 0.155 31.711 31.700 -0.240 0.000 1.551 598 L N 4.630 125.703 121.223 -0.250 0.000 2.360 598 L HA 0.047 4.382 4.340 -0.007 0.000 0.276 598 L C 1.227 177.902 176.870 -0.325 0.000 1.121 598 L CA -0.293 54.364 54.840 -0.304 0.000 0.845 598 L CB 0.944 42.870 42.059 -0.222 0.000 1.143 598 L HN 0.263 nan 8.230 nan 0.000 0.452 599 L N 5.469 126.363 121.223 -0.549 0.000 2.515 599 L HA 0.201 4.537 4.340 -0.007 0.000 0.223 599 L C -0.337 176.132 176.870 -0.668 0.000 1.079 599 L CA 0.554 55.019 54.840 -0.625 0.000 0.857 599 L CB -0.456 41.054 42.059 -0.915 0.000 1.050 599 L HN 0.635 nan 8.230 nan 0.000 0.476 600 Y N -2.990 117.146 120.300 -0.273 0.000 2.891 600 Y HA 0.548 5.094 4.550 -0.006 0.000 0.361 600 Y C -0.783 174.931 175.900 -0.310 0.000 1.255 600 Y CA -2.354 55.420 58.100 -0.543 0.000 1.103 600 Y CB 0.357 38.052 38.460 -1.276 0.000 1.454 600 Y HN -0.170 nan 8.280 nan 0.000 0.449 601 R N 1.149 121.637 120.500 -0.019 0.000 2.439 601 R HA 0.657 4.993 4.340 -0.007 0.000 0.310 601 R C -0.685 175.687 176.300 0.120 0.000 0.955 601 R CA -0.699 55.445 56.100 0.073 0.000 0.853 601 R CB 1.839 32.158 30.300 0.032 0.000 1.171 601 R HN 0.786 nan 8.270 nan 0.000 0.449 602 L N 1.121 122.466 121.223 0.203 0.000 2.693 602 L HA 0.415 4.750 4.340 -0.007 0.000 0.235 602 L C 0.807 177.770 176.870 0.155 0.000 1.127 602 L CA -0.146 54.785 54.840 0.150 0.000 0.914 602 L CB 0.713 42.878 42.059 0.176 0.000 1.193 602 L HN 0.904 nan 8.230 nan 0.000 0.502 603 G N -0.249 108.651 108.800 0.167 0.000 2.393 603 G HA2 0.517 4.473 3.960 -0.007 0.000 0.264 603 G HA3 0.517 4.473 3.960 -0.007 0.000 0.264 603 G C -1.687 173.289 174.900 0.126 0.000 1.221 603 G CA -0.059 45.126 45.100 0.142 0.000 0.912 603 G HN -0.052 nan 8.290 nan 0.000 0.483 604 A N -0.570 122.320 122.820 0.116 0.000 2.401 604 A HA 0.606 4.921 4.320 -0.007 0.000 0.259 604 A C -0.074 177.557 177.584 0.079 0.000 1.103 604 A CA -0.161 51.926 52.037 0.084 0.000 0.789 604 A CB 0.659 19.702 19.000 0.073 0.000 1.035 604 A HN 1.332 nan 8.150 nan 0.000 0.491 605 V N 3.721 123.654 119.914 0.032 0.000 2.350 605 V HA 0.198 4.313 4.120 -0.007 0.000 0.276 605 V C 0.561 176.641 176.094 -0.023 0.000 1.028 605 V CA -0.051 62.237 62.300 -0.021 0.000 0.860 605 V CB 0.761 32.557 31.823 -0.046 0.000 0.990 605 V HN 1.117 nan 8.190 nan 0.000 0.453 606 Q N 2.611 122.387 119.800 -0.039 0.000 2.423 606 Q HA 0.172 4.508 4.340 -0.007 0.000 0.231 606 Q C 1.015 176.993 176.000 -0.036 0.000 0.894 606 Q CA 0.156 55.948 55.803 -0.018 0.000 0.938 606 Q CB 0.505 29.253 28.738 0.016 0.000 1.079 606 Q HN 0.808 nan 8.270 nan 0.000 0.552 607 N N 1.571 120.220 118.700 -0.085 0.000 2.445 607 N HA 0.017 4.753 4.740 -0.007 0.000 0.264 607 N C -0.796 174.667 175.510 -0.079 0.000 1.227 607 N CA -0.252 52.747 53.050 -0.084 0.000 0.963 607 N CB 0.835 39.234 38.487 -0.148 0.000 1.188 607 N HN 0.066 nan 8.380 nan 0.000 0.491 608 E N 0.242 120.407 120.200 -0.059 0.000 2.360 608 E HA 0.240 4.586 4.350 -0.007 0.000 0.269 608 E C -0.021 176.533 176.600 -0.077 0.000 1.022 608 E CA -0.739 55.629 56.400 -0.053 0.000 0.887 608 E CB 1.017 30.697 29.700 -0.033 0.000 0.990 608 E HN 0.309 nan 8.360 nan 0.000 0.426 609 V N -0.112 119.756 119.914 -0.077 0.000 3.096 609 V HA 0.723 4.838 4.120 -0.007 0.000 0.319 609 V C -0.143 175.909 176.094 -0.070 0.000 1.103 609 V CA -0.771 61.471 62.300 -0.096 0.000 1.016 609 V CB 1.873 33.628 31.823 -0.113 0.000 1.090 609 V HN 0.756 nan 8.190 nan 0.000 0.449 610 T N 1.197 115.706 114.554 -0.075 0.000 2.861 610 T HA 0.596 4.942 4.350 -0.007 0.000 0.287 610 T C 0.066 174.738 174.700 -0.046 0.000 1.003 610 T CA -0.602 61.470 62.100 -0.047 0.000 0.977 610 T CB 1.208 70.057 68.868 -0.032 0.000 0.996 610 T HN 0.716 nan 8.240 nan 0.000 0.448 611 L N 3.902 125.108 121.223 -0.029 0.000 2.700 611 L HA 0.248 4.584 4.340 -0.007 0.000 0.234 611 L C 1.680 178.552 176.870 0.003 0.000 1.156 611 L CA -0.056 54.771 54.840 -0.021 0.000 0.946 611 L CB -0.104 41.943 42.059 -0.021 0.000 1.216 611 L HN 0.780 nan 8.230 nan 0.000 0.493 612 T N -4.951 109.611 114.554 0.014 0.000 3.214 612 T HA 0.079 4.425 4.350 -0.007 0.000 0.264 612 T C 0.521 175.244 174.700 0.037 0.000 1.012 612 T CA -0.350 61.760 62.100 0.018 0.000 0.901 612 T CB -0.369 68.500 68.868 0.001 0.000 1.070 612 T HN 0.158 nan 8.240 nan 0.000 0.561 613 H N 1.882 120.933 119.070 -0.030 0.000 2.610 613 H HA 0.206 4.762 4.556 -0.001 0.000 0.336 613 H C -1.908 173.425 175.328 0.008 0.000 1.087 613 H CA -1.780 54.254 56.048 -0.023 0.000 1.405 613 H CB 1.972 31.707 29.762 -0.045 0.000 1.460 613 H HN -0.066 nan 8.280 nan 0.000 0.538 614 P HA -0.192 nan 4.420 nan 0.000 0.216 614 P C 1.482 178.832 177.300 0.082 0.000 1.154 614 P CA 1.532 64.549 63.100 -0.137 0.000 0.865 614 P CB 0.181 31.728 31.700 -0.255 0.000 0.789 615 I N -1.848 118.866 120.570 0.239 0.000 2.546 615 I HA -0.175 3.990 4.170 -0.007 0.000 0.255 615 I C 1.943 178.234 176.117 0.289 0.000 1.163 615 I CA 1.302 62.794 61.300 0.320 0.000 1.457 615 I CB -0.768 37.464 38.000 0.388 0.000 1.092 615 I HN 0.011 nan 8.210 nan 0.000 0.434 616 T N 0.727 115.416 114.554 0.225 0.000 2.737 616 T HA -0.124 4.222 4.350 -0.007 0.000 0.265 616 T C 1.881 176.655 174.700 0.123 0.000 1.038 616 T CA 1.105 63.276 62.100 0.118 0.000 1.144 616 T CB -0.095 68.810 68.868 0.061 0.000 0.866 616 T HN 0.302 nan 8.240 nan 0.000 0.434 617 K N 0.246 120.713 120.400 0.112 0.000 2.147 617 K HA -0.104 4.211 4.320 -0.007 0.000 0.205 617 K C 2.135 178.788 176.600 0.088 0.000 1.049 617 K CA 1.174 57.507 56.287 0.076 0.000 0.936 617 K CB -0.325 32.205 32.500 0.050 0.000 0.722 617 K HN 0.420 nan 8.250 nan 0.000 0.446 618 Y N 1.942 122.268 120.300 0.044 0.000 2.145 618 Y HA -0.169 4.375 4.550 -0.009 0.000 0.286 618 Y C 1.889 177.828 175.900 0.066 0.000 1.145 618 Y CA 1.290 59.416 58.100 0.043 0.000 1.148 618 Y CB -0.164 38.324 38.460 0.046 0.000 0.981 618 Y HN -0.096 nan 8.280 nan 0.000 0.507 619 I N -0.109 120.545 120.570 0.140 0.000 2.226 619 I HA -0.356 3.810 4.170 -0.007 0.000 0.245 619 I C 2.356 178.520 176.117 0.078 0.000 1.100 619 I CA 1.664 63.048 61.300 0.140 0.000 1.374 619 I CB -0.410 37.785 38.000 0.324 0.000 1.057 619 I HN 0.328 nan 8.210 nan 0.000 0.413 620 M N -0.138 119.489 119.600 0.045 0.000 2.213 620 M HA -0.164 4.312 4.480 -0.007 0.000 0.263 620 M C 2.222 178.477 176.300 -0.076 0.000 1.062 620 M CA 1.755 57.053 55.300 -0.003 0.000 1.105 620 M CB -0.663 31.936 32.600 -0.001 0.000 1.385 620 M HN 0.219 nan 8.290 nan 0.000 0.417 621 T N -0.202 114.281 114.554 -0.119 0.000 2.857 621 T HA -0.102 4.243 4.350 -0.007 0.000 0.266 621 T C 1.890 176.473 174.700 -0.195 0.000 1.048 621 T CA 1.111 63.116 62.100 -0.159 0.000 1.139 621 T CB -0.419 68.342 68.868 -0.177 0.000 0.874 621 T HN 0.463 nan 8.240 nan 0.000 0.455 622 C N 1.280 120.439 119.300 -0.235 0.000 2.425 622 C HA 0.044 4.500 4.460 -0.007 0.000 0.277 622 C C 2.778 177.709 174.990 -0.100 0.000 1.280 622 C CA 0.566 59.499 59.018 -0.143 0.000 1.744 622 C CB -1.124 26.559 27.740 -0.095 0.000 1.989 622 C HN 0.554 nan 8.230 nan 0.000 0.491 623 M N 0.330 119.823 119.600 -0.178 0.000 2.132 623 M HA -0.123 4.353 4.480 -0.007 0.000 0.263 623 M C 2.404 178.468 176.300 -0.392 0.000 1.065 623 M CA 1.518 56.504 55.300 -0.523 0.000 1.122 623 M CB -0.491 31.837 32.600 -0.453 0.000 1.365 623 M HN 0.291 nan 8.290 nan 0.000 0.411 624 S N 0.559 116.115 115.700 -0.240 0.000 2.382 624 S HA -0.065 4.400 4.470 -0.007 0.000 0.228 624 S C 2.044 176.536 174.600 -0.180 0.000 1.027 624 S CA 1.320 59.406 58.200 -0.189 0.000 0.991 624 S CB -0.303 62.818 63.200 -0.131 0.000 0.823 624 S HN 0.549 nan 8.310 nan 0.000 0.469 625 A N 1.309 124.026 122.820 -0.171 0.000 1.968 625 A HA -0.057 4.258 4.320 -0.007 0.000 0.217 625 A C 1.392 178.888 177.584 -0.147 0.000 1.169 625 A CA 1.359 53.313 52.037 -0.137 0.000 0.638 625 A CB -0.085 18.843 19.000 -0.119 0.000 0.812 625 A HN 0.441 nan 8.150 nan 0.000 0.446 626 D N -1.999 118.275 120.400 -0.210 0.000 2.520 626 D HA 0.235 4.870 4.640 -0.007 0.000 0.223 626 D C -0.918 175.156 176.300 -0.378 0.000 1.186 626 D CA -0.007 53.859 54.000 -0.223 0.000 0.821 626 D CB 0.730 41.445 40.800 -0.141 0.000 1.072 626 D HN 0.160 nan 8.370 nan 0.000 0.518 627 L N 1.706 122.626 121.223 -0.504 0.000 2.349 627 L HA 0.291 4.627 4.340 -0.007 0.000 0.278 627 L C 0.003 176.636 176.870 -0.395 0.000 0.996 627 L CA -0.919 53.544 54.840 -0.627 0.000 0.825 627 L CB 2.031 43.447 42.059 -1.072 0.000 1.243 627 L HN -0.165 nan 8.230 nan 0.000 0.412 628 E N 3.131 123.163 120.200 -0.279 0.000 2.229 628 E HA 0.598 4.943 4.350 -0.007 0.000 0.283 628 E C -0.636 175.873 176.600 -0.152 0.000 1.030 628 E CA -0.187 56.106 56.400 -0.178 0.000 0.836 628 E CB 0.832 30.463 29.700 -0.115 0.000 1.068 628 E HN 0.439 nan 8.360 nan 0.000 0.401 629 V N 0.000 119.838 119.914 -0.127 0.000 2.409 629 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 629 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 629 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 629 V HN 0.000 nan 8.190 nan 0.000 0.556