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 3ols_1_B DATA FIRST_RESID 264 DATA SEQUENCE SPEQLVLTLL EAEPPHVLIS RPSAPFTEAS MMMSLTKLAD KELVHMISWA DATA SEQUENCE KKIPGFVELS LFDQVRLLES CWMEVLMMGL MWRSIDHPGK LIFAPDLVLD DATA SEQUENCE RDEGKCVEGI LEIFDMLLAT TSRFRELKLQ HKEYLCVKAM ILLNSSMYPL DATA SEQUENCE VTAXXXXXXX XKLAHLLNAV TDALVWVIAK SGISSQQQSM RLANLLMLLS DATA SEQUENCE HVRHASNKGM EHLLNMKCKN VVPVYDLLLE ML 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.406 174.600 -0.323 0.000 1.055 264 S CA 0.000 58.075 58.200 -0.208 0.000 1.107 264 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 265 P HA -0.121 nan 4.420 nan 0.000 0.214 265 P C 1.377 178.209 177.300 -0.780 0.000 1.163 265 P CA 1.455 64.144 63.100 -0.684 0.000 0.889 265 P CB 0.107 31.081 31.700 -1.210 0.000 0.790 266 E N -0.252 119.326 120.200 -1.036 0.000 2.077 266 E HA -0.247 4.110 4.350 0.012 0.000 0.193 266 E C 2.009 178.474 176.600 -0.225 0.000 0.989 266 E CA 1.171 57.203 56.400 -0.613 0.000 0.800 266 E CB -0.248 29.244 29.700 -0.346 0.000 0.746 266 E HN 0.319 nan 8.360 nan 0.000 0.452 267 Q N -0.022 119.648 119.800 -0.216 0.000 2.119 267 Q HA -0.144 4.203 4.340 0.012 0.000 0.201 267 Q C 2.265 178.199 176.000 -0.110 0.000 0.972 267 Q CA 0.784 56.513 55.803 -0.124 0.000 0.847 267 Q CB -0.112 28.556 28.738 -0.117 0.000 0.903 267 Q HN 0.255 nan 8.270 nan 0.000 0.433 268 L N 0.637 121.771 121.223 -0.149 0.000 1.994 268 L HA -0.127 4.220 4.340 0.012 0.000 0.208 268 L C 2.165 178.986 176.870 -0.082 0.000 1.071 268 L CA 1.494 56.263 54.840 -0.118 0.000 0.745 268 L CB -0.759 41.216 42.059 -0.140 0.000 0.892 268 L HN 0.005 nan 8.230 nan 0.000 0.431 269 V N -0.325 119.548 119.914 -0.067 0.000 2.392 269 V HA -0.277 3.850 4.120 0.012 0.000 0.249 269 V C 2.549 178.647 176.094 0.008 0.000 1.059 269 V CA 1.745 64.042 62.300 -0.006 0.000 1.051 269 V CB -0.671 31.209 31.823 0.095 0.000 0.658 269 V HN 0.505 nan 8.190 nan 0.000 0.455 270 L N -0.252 120.974 121.223 0.005 0.000 2.093 270 L HA -0.107 4.240 4.340 0.012 0.000 0.208 270 L C 2.433 179.307 176.870 0.006 0.000 1.085 270 L CA 2.308 57.160 54.840 0.021 0.000 0.755 270 L CB -0.882 41.188 42.059 0.017 0.000 0.904 270 L HN 0.315 nan 8.230 nan 0.000 0.435 271 T N -0.047 114.495 114.554 -0.021 0.000 2.746 271 T HA -0.162 4.194 4.350 0.012 0.000 0.267 271 T C 1.937 176.623 174.700 -0.023 0.000 1.039 271 T CA 1.847 63.930 62.100 -0.028 0.000 1.142 271 T CB -0.304 68.532 68.868 -0.053 0.000 0.866 271 T HN 0.298 nan 8.240 nan 0.000 0.444 272 L N 0.431 121.636 121.223 -0.030 0.000 2.046 272 L HA -0.024 4.323 4.340 0.012 0.000 0.208 272 L C 2.496 179.389 176.870 0.037 0.000 1.077 272 L CA 1.020 55.854 54.840 -0.010 0.000 0.747 272 L CB -0.612 41.418 42.059 -0.048 0.000 0.896 272 L HN 0.241 nan 8.230 nan 0.000 0.432 273 L N -0.056 121.186 121.223 0.031 0.000 2.012 273 L HA -0.249 4.098 4.340 0.012 0.000 0.210 273 L C 2.436 179.363 176.870 0.096 0.000 1.073 273 L CA 1.646 56.536 54.840 0.083 0.000 0.748 273 L CB -0.121 42.000 42.059 0.103 0.000 0.891 273 L HN 0.280 nan 8.230 nan 0.000 0.431 274 E N -0.508 119.732 120.200 0.067 0.000 2.274 274 E HA -0.104 4.253 4.350 0.012 0.000 0.194 274 E C 1.947 178.593 176.600 0.077 0.000 0.996 274 E CA 0.684 57.122 56.400 0.063 0.000 0.840 274 E CB -0.047 29.677 29.700 0.040 0.000 0.772 274 E HN 0.625 nan 8.360 nan 0.000 0.491 275 A N 1.147 124.024 122.820 0.096 0.000 2.167 275 A HA -0.051 4.275 4.320 0.012 0.000 0.214 275 A C 0.778 178.543 177.584 0.300 0.000 1.151 275 A CA 0.183 52.315 52.037 0.158 0.000 0.735 275 A CB 0.087 19.133 19.000 0.076 0.000 0.802 275 A HN 0.004 nan 8.150 nan 0.000 0.467 276 E N 1.686 122.001 120.200 0.192 0.000 2.529 276 E HA 0.091 4.448 4.350 0.012 0.000 0.259 276 E C -2.174 174.448 176.600 0.037 0.000 0.966 276 E CA -1.154 55.301 56.400 0.093 0.000 0.937 276 E CB 0.319 30.060 29.700 0.069 0.000 0.923 276 E HN 0.354 nan 8.360 nan 0.000 0.468 277 P HA 0.209 nan 4.420 nan 0.000 0.274 277 P C -2.371 174.828 177.300 -0.167 0.000 1.237 277 P CA -1.198 61.868 63.100 -0.056 0.000 0.793 277 P CB -0.292 31.363 31.700 -0.074 0.000 0.977 278 P HA 0.055 nan 4.420 nan 0.000 0.270 278 P C -0.208 176.937 177.300 -0.259 0.000 1.223 278 P CA 0.136 63.095 63.100 -0.235 0.000 0.785 278 P CB 0.260 31.823 31.700 -0.227 0.000 0.923 279 H N 0.041 119.073 119.070 -0.063 0.000 2.899 279 H HA 0.115 4.678 4.556 0.011 0.000 0.303 279 H C 0.144 175.438 175.328 -0.057 0.000 1.042 279 H CA -0.289 55.734 56.048 -0.042 0.000 1.479 279 H CB 0.162 29.912 29.762 -0.020 0.000 1.493 279 H HN 0.117 nan 8.280 nan 0.000 0.534 280 V N 6.304 126.253 119.914 0.058 0.000 2.521 280 V HA -0.007 4.120 4.120 0.012 0.000 0.286 280 V C 0.869 177.007 176.094 0.074 0.000 1.034 280 V CA -0.192 62.135 62.300 0.045 0.000 1.045 280 V CB 0.427 32.289 31.823 0.065 0.000 0.974 280 V HN 0.492 nan 8.190 nan 0.000 0.480 281 L N 6.585 127.842 121.223 0.056 0.000 2.326 281 L HA 0.603 4.950 4.340 0.012 0.000 0.278 281 L C -0.127 176.775 176.870 0.054 0.000 1.092 281 L CA 0.094 54.963 54.840 0.049 0.000 0.810 281 L CB 1.047 43.124 42.059 0.030 0.000 1.153 281 L HN 0.528 nan 8.230 nan 0.000 0.439 282 I N 1.412 122.016 120.570 0.056 0.000 2.918 282 I HA 0.394 4.571 4.170 0.012 0.000 0.301 282 I C -0.756 175.391 176.117 0.051 0.000 1.312 282 I CA -0.173 61.161 61.300 0.058 0.000 1.007 282 I CB 2.665 40.710 38.000 0.075 0.000 1.281 282 I HN 0.755 nan 8.210 nan 0.000 0.440 283 S N 4.975 120.700 115.700 0.041 0.000 2.607 283 S HA 0.651 5.128 4.470 0.012 0.000 0.303 283 S C -0.565 174.052 174.600 0.029 0.000 1.086 283 S CA -0.970 57.246 58.200 0.028 0.000 0.995 283 S CB 1.801 65.003 63.200 0.004 0.000 1.084 283 S HN 0.635 nan 8.310 nan 0.000 0.507 284 R N 1.205 121.710 120.500 0.008 0.000 2.623 284 R HA 0.303 4.650 4.340 0.012 0.000 0.271 284 R C -2.259 173.947 176.300 -0.158 0.000 1.043 284 R CA -0.987 55.067 56.100 -0.076 0.000 1.083 284 R CB -0.600 29.624 30.300 -0.127 0.000 0.974 284 R HN 0.474 nan 8.270 nan 0.000 0.436 285 P HA 0.058 nan 4.420 nan 0.000 0.273 285 P C 0.150 177.331 177.300 -0.199 0.000 1.250 285 P CA -0.260 62.732 63.100 -0.181 0.000 0.793 285 P CB 0.632 32.235 31.700 -0.162 0.000 1.011 286 S N -0.287 115.340 115.700 -0.122 0.000 2.353 286 S HA -0.083 4.394 4.470 0.012 0.000 0.222 286 S C 1.092 175.621 174.600 -0.119 0.000 1.035 286 S CA 1.445 59.584 58.200 -0.102 0.000 1.025 286 S CB -0.718 62.445 63.200 -0.063 0.000 0.902 286 S HN 0.744 nan 8.310 nan 0.000 0.440 287 A N 2.210 124.962 122.820 -0.114 0.000 2.366 287 A HA 0.487 4.813 4.320 0.012 0.000 0.249 287 A C -2.374 175.120 177.584 -0.150 0.000 1.084 287 A CA -1.300 50.680 52.037 -0.096 0.000 0.794 287 A CB -0.510 18.457 19.000 -0.055 0.000 1.034 287 A HN 0.170 nan 8.150 nan 0.000 0.491 288 P HA 0.146 nan 4.420 nan 0.000 0.266 288 P C -0.496 176.782 177.300 -0.037 0.000 1.195 288 P CA 0.055 63.110 63.100 -0.076 0.000 0.768 288 P CB 0.085 31.782 31.700 -0.005 0.000 0.838 289 F N 1.509 121.463 119.950 0.007 0.000 2.602 289 F HA 0.120 4.654 4.527 0.012 0.000 0.367 289 F C 1.594 177.396 175.800 0.004 0.000 1.126 289 F CA 0.698 58.702 58.000 0.006 0.000 1.321 289 F CB -0.164 38.841 39.000 0.009 0.000 1.094 289 F HN 0.261 nan 8.300 nan 0.000 0.594 290 T N -0.839 113.874 114.554 0.266 0.000 2.926 290 T HA 0.297 4.654 4.350 0.012 0.000 0.289 290 T C 0.949 175.707 174.700 0.097 0.000 1.054 290 T CA -0.632 61.549 62.100 0.136 0.000 1.015 290 T CB 1.533 70.455 68.868 0.091 0.000 1.167 290 T HN 0.680 nan 8.240 nan 0.000 0.526 291 E N 0.533 120.755 120.200 0.038 0.000 2.070 291 E HA -0.234 4.123 4.350 0.012 0.000 0.197 291 E C 2.237 178.846 176.600 0.016 0.000 1.004 291 E CA 1.715 58.117 56.400 0.002 0.000 0.805 291 E CB -0.641 29.056 29.700 -0.004 0.000 0.744 291 E HN 0.758 nan 8.360 nan 0.000 0.451 292 A N 0.703 123.545 122.820 0.037 0.000 1.883 292 A HA -0.233 4.094 4.320 0.012 0.000 0.217 292 A C 2.400 180.027 177.584 0.072 0.000 1.186 292 A CA 2.536 54.599 52.037 0.044 0.000 0.624 292 A CB -0.875 18.150 19.000 0.042 0.000 0.822 292 A HN 0.497 nan 8.150 nan 0.000 0.444 293 S N -1.132 114.640 115.700 0.121 0.000 2.414 293 S HA -0.073 4.404 4.470 0.012 0.000 0.227 293 S C 2.064 176.811 174.600 0.244 0.000 1.022 293 S CA 1.333 59.642 58.200 0.183 0.000 0.958 293 S CB -0.488 62.835 63.200 0.204 0.000 0.797 293 S HN 0.526 nan 8.310 nan 0.000 0.493 294 M N 0.652 120.343 119.600 0.151 0.000 2.086 294 M HA -0.029 4.458 4.480 0.012 0.000 0.261 294 M C 1.977 178.216 176.300 -0.101 0.000 1.067 294 M CA 1.548 56.734 55.300 -0.190 0.000 1.116 294 M CB -0.261 32.011 32.600 -0.548 0.000 1.348 294 M HN 0.229 nan 8.290 nan 0.000 0.407 295 M N -0.354 119.224 119.600 -0.037 0.000 2.202 295 M HA -0.247 4.240 4.480 0.012 0.000 0.262 295 M C 2.167 178.483 176.300 0.027 0.000 1.063 295 M CA 1.642 56.943 55.300 0.001 0.000 1.097 295 M CB -1.208 31.407 32.600 0.025 0.000 1.382 295 M HN 0.488 nan 8.290 nan 0.000 0.413 296 M N -0.832 118.801 119.600 0.054 0.000 2.123 296 M HA -0.133 4.354 4.480 0.012 0.000 0.263 296 M C 2.122 178.470 176.300 0.080 0.000 1.069 296 M CA 1.335 56.682 55.300 0.078 0.000 1.133 296 M CB -0.070 32.589 32.600 0.097 0.000 1.356 296 M HN 0.181 nan 8.290 nan 0.000 0.415 297 S N 1.137 116.891 115.700 0.089 0.000 2.368 297 S HA -0.115 4.362 4.470 0.012 0.000 0.225 297 S C 1.818 176.426 174.600 0.014 0.000 1.030 297 S CA 1.151 59.401 58.200 0.083 0.000 0.999 297 S CB -0.407 62.888 63.200 0.159 0.000 0.844 297 S HN 0.445 nan 8.310 nan 0.000 0.459 298 L N 1.268 122.458 121.223 -0.056 0.000 2.093 298 L HA -0.096 4.251 4.340 0.012 0.000 0.208 298 L C 2.917 179.805 176.870 0.030 0.000 1.085 298 L CA 1.543 56.324 54.840 -0.099 0.000 0.755 298 L CB -1.295 40.653 42.059 -0.186 0.000 0.904 298 L HN 0.474 nan 8.230 nan 0.000 0.435 299 T N -2.858 111.729 114.554 0.056 0.000 2.857 299 T HA -0.198 4.159 4.350 0.012 0.000 0.266 299 T C 1.897 176.656 174.700 0.097 0.000 1.048 299 T CA 0.814 62.968 62.100 0.091 0.000 1.139 299 T CB -0.166 68.748 68.868 0.077 0.000 0.874 299 T HN 0.166 nan 8.240 nan 0.000 0.455 300 K N 0.321 120.778 120.400 0.096 0.000 2.057 300 K HA -0.058 4.269 4.320 0.012 0.000 0.207 300 K C 2.249 178.908 176.600 0.098 0.000 1.049 300 K CA 1.288 57.637 56.287 0.103 0.000 0.931 300 K CB -0.334 32.225 32.500 0.099 0.000 0.714 300 K HN 0.310 nan 8.250 nan 0.000 0.440 301 L N 0.888 122.169 121.223 0.096 0.000 2.005 301 L HA -0.075 4.271 4.340 0.012 0.000 0.207 301 L C 2.202 179.152 176.870 0.133 0.000 1.072 301 L CA 2.115 57.023 54.840 0.114 0.000 0.744 301 L CB -0.891 41.241 42.059 0.121 0.000 0.895 301 L HN 0.164 nan 8.230 nan 0.000 0.433 302 A N -0.447 122.461 122.820 0.147 0.000 1.892 302 A HA -0.358 3.969 4.320 0.012 0.000 0.218 302 A C 2.106 179.756 177.584 0.111 0.000 1.188 302 A CA 2.278 54.419 52.037 0.174 0.000 0.631 302 A CB -1.337 17.803 19.000 0.233 0.000 0.822 302 A HN 0.657 nan 8.150 nan 0.000 0.447 303 D N -0.700 119.747 120.400 0.077 0.000 2.104 303 D HA -0.147 4.500 4.640 0.012 0.000 0.194 303 D C 2.180 178.508 176.300 0.045 0.000 0.994 303 D CA 2.903 56.921 54.000 0.029 0.000 0.830 303 D CB -0.154 40.677 40.800 0.052 0.000 0.959 303 D HN 0.404 nan 8.370 nan 0.000 0.452 304 K N 0.634 121.086 120.400 0.087 0.000 2.097 304 K HA -0.083 4.244 4.320 0.012 0.000 0.205 304 K C 2.178 178.885 176.600 0.178 0.000 1.050 304 K CA 1.607 57.966 56.287 0.121 0.000 0.938 304 K CB -0.908 31.674 32.500 0.137 0.000 0.718 304 K HN 0.426 nan 8.250 nan 0.000 0.442 305 E N 0.039 120.330 120.200 0.152 0.000 2.152 305 E HA 0.016 4.373 4.350 0.012 0.000 0.192 305 E C 2.096 178.775 176.600 0.131 0.000 0.983 305 E CA 0.697 57.193 56.400 0.160 0.000 0.818 305 E CB -0.160 29.617 29.700 0.129 0.000 0.758 305 E HN 0.444 nan 8.360 nan 0.000 0.467 306 L N 0.577 121.846 121.223 0.077 0.000 2.042 306 L HA -0.226 4.121 4.340 0.012 0.000 0.210 306 L C 2.397 179.269 176.870 0.004 0.000 1.076 306 L CA 0.909 55.758 54.840 0.016 0.000 0.749 306 L CB -0.268 41.717 42.059 -0.123 0.000 0.893 306 L HN 0.081 nan 8.230 nan 0.000 0.432 307 V N -0.949 118.951 119.914 -0.023 0.000 2.295 307 V HA -0.323 3.804 4.120 0.012 0.000 0.246 307 V C 2.400 178.403 176.094 -0.151 0.000 1.049 307 V CA 1.719 63.951 62.300 -0.114 0.000 1.024 307 V CB -0.819 30.882 31.823 -0.203 0.000 0.648 307 V HN 0.491 nan 8.190 nan 0.000 0.447 308 H N -1.040 118.053 119.070 0.038 0.000 2.457 308 H HA -0.067 4.496 4.556 0.011 0.000 0.294 308 H C 2.209 177.594 175.328 0.094 0.000 1.064 308 H CA 1.722 57.801 56.048 0.053 0.000 1.330 308 H CB -0.102 29.681 29.762 0.034 0.000 1.395 308 H HN 0.395 nan 8.280 nan 0.000 0.541 309 M N 0.606 120.312 119.600 0.178 0.000 2.213 309 M HA -0.141 4.346 4.480 0.012 0.000 0.263 309 M C 1.498 177.965 176.300 0.277 0.000 1.062 309 M CA 1.113 56.548 55.300 0.225 0.000 1.105 309 M CB 0.102 32.804 32.600 0.171 0.000 1.385 309 M HN 0.046 nan 8.290 nan 0.000 0.417 310 I N -0.055 120.598 120.570 0.138 0.000 2.226 310 I HA -0.200 3.977 4.170 0.012 0.000 0.245 310 I C 2.359 178.512 176.117 0.060 0.000 1.100 310 I CA 1.282 62.630 61.300 0.081 0.000 1.374 310 I CB -1.784 36.237 38.000 0.034 0.000 1.057 310 I HN 0.273 nan 8.210 nan 0.000 0.413 311 S N -0.184 115.565 115.700 0.083 0.000 2.387 311 S HA -0.195 4.282 4.470 0.012 0.000 0.226 311 S C 1.669 176.324 174.600 0.092 0.000 1.026 311 S CA 0.883 59.126 58.200 0.072 0.000 0.972 311 S CB -0.485 62.766 63.200 0.085 0.000 0.814 311 S HN 0.619 nan 8.310 nan 0.000 0.477 312 W N 2.887 124.160 121.300 -0.045 0.000 2.333 312 W HA -0.202 4.464 4.660 0.010 0.000 0.316 312 W C 2.388 178.804 176.519 -0.172 0.000 1.215 312 W CA 1.505 58.800 57.345 -0.084 0.000 1.278 312 W CB -0.797 28.619 29.460 -0.073 0.000 1.154 312 W HN 0.223 nan 8.180 nan 0.000 0.486 313 A N 0.391 122.935 122.820 -0.460 0.000 1.972 313 A HA -0.177 4.150 4.320 0.012 0.000 0.219 313 A C 1.915 178.964 177.584 -0.890 0.000 1.169 313 A CA 1.848 53.198 52.037 -1.145 0.000 0.635 313 A CB -0.702 17.663 19.000 -1.058 0.000 0.810 313 A HN 0.414 nan 8.150 nan 0.000 0.446 314 K N -0.504 119.681 120.400 -0.359 0.000 2.504 314 K HA 0.003 4.330 4.320 0.012 0.000 0.195 314 K C 1.427 177.963 176.600 -0.107 0.000 1.036 314 K CA 0.873 57.111 56.287 -0.081 0.000 0.984 314 K CB 0.019 32.532 32.500 0.021 0.000 0.788 314 K HN 0.382 nan 8.250 nan 0.000 0.488 315 K N 0.426 120.695 120.400 -0.219 0.000 2.367 315 K HA 0.167 4.494 4.320 0.012 0.000 0.194 315 K C 0.087 176.557 176.600 -0.217 0.000 1.027 315 K CA -0.021 56.166 56.287 -0.166 0.000 1.075 315 K CB 0.432 32.860 32.500 -0.120 0.000 0.845 315 K HN 0.056 nan 8.250 nan 0.000 0.529 316 I N 3.603 123.960 120.570 -0.356 0.000 2.517 316 I HA 0.045 4.221 4.170 0.012 0.000 0.285 316 I C -2.232 173.812 176.117 -0.121 0.000 1.106 316 I CA -2.115 59.002 61.300 -0.305 0.000 1.402 316 I CB 0.267 37.972 38.000 -0.493 0.000 1.399 316 I HN -0.235 nan 8.210 nan 0.000 0.535 317 P HA -0.039 nan 4.420 nan 0.000 0.258 317 P C 0.884 178.181 177.300 -0.005 0.000 1.172 317 P CA 0.949 64.024 63.100 -0.042 0.000 0.762 317 P CB 0.469 32.140 31.700 -0.049 0.000 0.764 318 G N 2.889 111.698 108.800 0.014 0.000 2.284 318 G HA2 -0.389 3.578 3.960 0.012 0.000 0.230 318 G HA3 -0.389 3.578 3.960 0.012 0.000 0.230 318 G C 0.935 175.853 174.900 0.030 0.000 1.021 318 G CA 0.203 45.316 45.100 0.022 0.000 0.619 318 G HN 0.483 nan 8.290 nan 0.000 0.510 319 F N 2.447 122.339 119.950 -0.097 0.000 2.065 319 F HA -0.135 4.398 4.527 0.010 0.000 0.298 319 F C 2.891 178.641 175.800 -0.084 0.000 1.112 319 F CA 3.729 61.667 58.000 -0.104 0.000 1.212 319 F CB -0.408 38.495 39.000 -0.161 0.000 0.975 319 F HN 0.527 nan 8.300 nan 0.000 0.476 320 V N -1.875 118.074 119.914 0.057 0.000 2.720 320 V HA -0.220 3.907 4.120 0.012 0.000 0.256 320 V C 1.714 177.741 176.094 -0.113 0.000 1.082 320 V CA 2.036 64.310 62.300 -0.043 0.000 1.101 320 V CB -1.164 30.668 31.823 0.016 0.000 0.693 320 V HN 0.468 nan 8.190 nan 0.000 0.479 321 E N 0.731 120.875 120.200 -0.092 0.000 2.347 321 E HA 0.115 4.472 4.350 0.012 0.000 0.196 321 E C 0.728 177.252 176.600 -0.126 0.000 1.008 321 E CA 0.139 56.485 56.400 -0.089 0.000 0.852 321 E CB -0.155 29.512 29.700 -0.056 0.000 0.783 321 E HN 0.622 nan 8.360 nan 0.000 0.505 322 L N 1.447 122.550 121.223 -0.200 0.000 2.472 322 L HA 0.057 4.404 4.340 0.012 0.000 0.260 322 L C 0.848 177.591 176.870 -0.212 0.000 1.209 322 L CA -0.591 54.120 54.840 -0.216 0.000 0.817 322 L CB 0.354 42.217 42.059 -0.327 0.000 1.106 322 L HN 0.015 nan 8.230 nan 0.000 0.479 323 S N 0.756 116.363 115.700 -0.156 0.000 2.576 323 S HA 0.071 4.548 4.470 0.012 0.000 0.276 323 S C 0.908 175.377 174.600 -0.220 0.000 1.339 323 S CA -0.704 57.411 58.200 -0.142 0.000 1.039 323 S CB 0.988 64.165 63.200 -0.038 0.000 0.902 323 S HN 0.589 nan 8.310 nan 0.000 0.516 324 L N 2.244 123.284 121.223 -0.304 0.000 2.034 324 L HA -0.133 4.214 4.340 0.012 0.000 0.217 324 L C 1.875 178.517 176.870 -0.379 0.000 1.077 324 L CA 2.101 56.712 54.840 -0.383 0.000 0.769 324 L CB -1.009 40.759 42.059 -0.485 0.000 0.890 324 L HN 0.804 nan 8.230 nan 0.000 0.435 325 F N -0.265 119.641 119.950 -0.073 0.000 2.202 325 F HA -0.189 4.345 4.527 0.011 0.000 0.301 325 F C 2.303 178.054 175.800 -0.081 0.000 1.082 325 F CA 1.389 59.351 58.000 -0.063 0.000 1.313 325 F CB -0.893 38.074 39.000 -0.056 0.000 1.024 325 F HN 0.213 nan 8.300 nan 0.000 0.495 326 D N -0.332 120.071 120.400 0.005 0.000 2.120 326 D HA -0.097 4.550 4.640 0.012 0.000 0.202 326 D C 2.251 178.476 176.300 -0.126 0.000 0.972 326 D CA 0.899 54.868 54.000 -0.051 0.000 0.837 326 D CB -0.503 40.242 40.800 -0.093 0.000 0.989 326 D HN 0.293 nan 8.370 nan 0.000 0.469 327 Q N 0.355 119.981 119.800 -0.290 0.000 2.096 327 Q HA -0.145 4.202 4.340 0.012 0.000 0.208 327 Q C 2.326 178.341 176.000 0.024 0.000 0.993 327 Q CA 1.164 56.735 55.803 -0.387 0.000 0.862 327 Q CB -0.210 28.241 28.738 -0.478 0.000 0.915 327 Q HN 0.130 nan 8.270 nan 0.000 0.416 328 V N 0.612 120.532 119.914 0.010 0.000 2.295 328 V HA -0.295 3.831 4.120 0.012 0.000 0.246 328 V C 2.356 178.518 176.094 0.113 0.000 1.049 328 V CA 2.151 64.497 62.300 0.077 0.000 1.024 328 V CB -0.489 31.367 31.823 0.055 0.000 0.648 328 V HN 0.288 nan 8.190 nan 0.000 0.447 329 R N -0.397 120.156 120.500 0.088 0.000 2.081 329 R HA -0.129 4.218 4.340 0.012 0.000 0.235 329 R C 2.187 178.550 176.300 0.106 0.000 1.131 329 R CA 1.639 57.784 56.100 0.075 0.000 0.960 329 R CB -0.319 29.993 30.300 0.020 0.000 0.856 329 R HN 0.471 nan 8.270 nan 0.000 0.436 330 L N -0.030 121.271 121.223 0.130 0.000 2.056 330 L HA -0.158 4.189 4.340 0.012 0.000 0.207 330 L C 2.314 179.324 176.870 0.234 0.000 1.078 330 L CA 1.087 56.038 54.840 0.184 0.000 0.749 330 L CB -0.379 41.835 42.059 0.259 0.000 0.901 330 L HN 0.235 nan 8.230 nan 0.000 0.433 331 L N -0.519 120.870 121.223 0.275 0.000 2.093 331 L HA -0.180 4.167 4.340 0.012 0.000 0.208 331 L C 2.509 179.586 176.870 0.344 0.000 1.085 331 L CA 1.189 56.205 54.840 0.293 0.000 0.755 331 L CB -0.400 41.818 42.059 0.264 0.000 0.904 331 L HN 0.257 nan 8.230 nan 0.000 0.435 332 E N -0.851 119.524 120.200 0.292 0.000 2.153 332 E HA -0.219 4.138 4.350 0.012 0.000 0.194 332 E C 2.276 179.081 176.600 0.342 0.000 0.988 332 E CA 1.417 58.036 56.400 0.364 0.000 0.811 332 E CB -0.022 29.816 29.700 0.230 0.000 0.746 332 E HN 0.308 nan 8.360 nan 0.000 0.466 333 S N -0.039 115.792 115.700 0.219 0.000 2.458 333 S HA -0.068 4.409 4.470 0.012 0.000 0.223 333 S C 2.021 176.674 174.600 0.090 0.000 1.019 333 S CA 0.848 59.127 58.200 0.132 0.000 0.937 333 S CB 0.008 63.269 63.200 0.102 0.000 0.788 333 S HN 0.542 nan 8.310 nan 0.000 0.511 334 C N 1.413 120.805 119.300 0.153 0.000 3.038 334 C HA 0.480 4.947 4.460 0.012 0.000 0.279 334 C C 2.413 177.472 174.990 0.115 0.000 1.276 334 C CA -0.437 58.648 59.018 0.110 0.000 1.697 334 C CB -1.819 26.014 27.740 0.154 0.000 2.032 334 C HN 0.836 nan 8.230 nan 0.000 0.636 335 W N 1.412 122.771 121.300 0.098 0.000 2.358 335 W HA -0.123 4.544 4.660 0.012 0.000 0.303 335 W C 2.012 178.575 176.519 0.072 0.000 1.208 335 W CA 1.193 58.590 57.345 0.088 0.000 1.274 335 W CB -1.209 28.304 29.460 0.088 0.000 1.138 335 W HN 0.341 nan 8.180 nan 0.000 0.515 336 M N 2.041 121.323 119.600 -0.530 0.000 2.099 336 M HA -0.136 4.351 4.480 0.012 0.000 0.262 336 M C 2.156 178.373 176.300 -0.140 0.000 1.067 336 M CA 2.231 57.247 55.300 -0.473 0.000 1.124 336 M CB -0.760 31.349 32.600 -0.819 0.000 1.353 336 M HN 0.024 nan 8.290 nan 0.000 0.410 337 E N -0.985 119.149 120.200 -0.109 0.000 2.097 337 E HA -0.218 4.139 4.350 0.012 0.000 0.196 337 E C 1.925 178.539 176.600 0.023 0.000 1.000 337 E CA 1.817 58.211 56.400 -0.010 0.000 0.804 337 E CB -0.444 29.267 29.700 0.019 0.000 0.740 337 E HN 0.399 nan 8.360 nan 0.000 0.454 338 V N 1.347 121.285 119.914 0.039 0.000 2.379 338 V HA -0.220 3.907 4.120 0.012 0.000 0.245 338 V C 2.295 178.391 176.094 0.002 0.000 1.044 338 V CA 1.274 63.577 62.300 0.005 0.000 1.036 338 V CB -0.400 31.432 31.823 0.014 0.000 0.664 338 V HN 0.264 nan 8.190 nan 0.000 0.453 339 L N -0.998 120.271 121.223 0.077 0.000 2.042 339 L HA -0.246 4.101 4.340 0.012 0.000 0.210 339 L C 2.526 179.430 176.870 0.057 0.000 1.076 339 L CA 1.868 56.765 54.840 0.096 0.000 0.749 339 L CB -0.447 41.727 42.059 0.190 0.000 0.893 339 L HN 0.330 nan 8.230 nan 0.000 0.432 340 M N -1.640 117.988 119.600 0.046 0.000 2.254 340 M HA -0.201 4.286 4.480 0.012 0.000 0.265 340 M C 2.283 178.609 176.300 0.044 0.000 1.066 340 M CA 1.405 56.725 55.300 0.034 0.000 1.123 340 M CB -0.223 32.399 32.600 0.037 0.000 1.388 340 M HN 0.234 nan 8.290 nan 0.000 0.425 341 M N 0.807 120.442 119.600 0.059 0.000 2.086 341 M HA -0.027 4.460 4.480 0.012 0.000 0.261 341 M C 2.061 178.451 176.300 0.149 0.000 1.067 341 M CA 1.997 57.352 55.300 0.092 0.000 1.116 341 M CB -1.039 31.593 32.600 0.052 0.000 1.348 341 M HN 0.232 nan 8.290 nan 0.000 0.407 342 G N 0.286 109.156 108.800 0.117 0.000 2.476 342 G HA2 -0.262 3.705 3.960 0.012 0.000 0.218 342 G HA3 -0.262 3.705 3.960 0.012 0.000 0.218 342 G C 1.444 176.377 174.900 0.055 0.000 1.164 342 G CA 1.297 46.477 45.100 0.132 0.000 0.768 342 G HN 0.499 nan 8.290 nan 0.000 0.560 343 L N 0.507 121.717 121.223 -0.022 0.000 2.012 343 L HA 0.016 4.363 4.340 0.012 0.000 0.210 343 L C 2.899 179.680 176.870 -0.148 0.000 1.073 343 L CA 1.816 56.563 54.840 -0.156 0.000 0.748 343 L CB -0.419 41.476 42.059 -0.273 0.000 0.891 343 L HN 0.287 nan 8.230 nan 0.000 0.431 344 M N -2.204 117.363 119.600 -0.055 0.000 2.117 344 M HA -0.258 4.229 4.480 0.012 0.000 0.262 344 M C 2.235 178.508 176.300 -0.044 0.000 1.065 344 M CA 2.032 57.320 55.300 -0.020 0.000 1.114 344 M CB -0.832 31.832 32.600 0.107 0.000 1.361 344 M HN 0.557 nan 8.290 nan 0.000 0.408 345 W N 2.155 123.310 121.300 -0.243 0.000 2.335 345 W HA -0.205 4.462 4.660 0.012 0.000 0.311 345 W C 2.062 178.414 176.519 -0.278 0.000 1.213 345 W CA 1.571 58.669 57.345 -0.411 0.000 1.274 345 W CB -0.332 28.540 29.460 -0.979 0.000 1.148 345 W HN 0.185 nan 8.180 nan 0.000 0.498 346 R N 0.002 120.331 120.500 -0.285 0.000 2.127 346 R HA -0.116 4.231 4.340 0.012 0.000 0.238 346 R C 2.059 178.208 176.300 -0.253 0.000 1.134 346 R CA 1.749 57.684 56.100 -0.276 0.000 0.975 346 R CB -0.536 29.686 30.300 -0.130 0.000 0.865 346 R HN 0.028 nan 8.270 nan 0.000 0.447 347 S N 0.442 116.007 115.700 -0.226 0.000 2.556 347 S HA 0.093 4.570 4.470 0.012 0.000 0.216 347 S C 1.524 176.052 174.600 -0.121 0.000 0.970 347 S CA -0.180 57.941 58.200 -0.132 0.000 0.912 347 S CB 0.157 63.252 63.200 -0.175 0.000 0.790 347 S HN 0.248 nan 8.310 nan 0.000 0.504 348 I N 1.950 122.362 120.570 -0.263 0.000 2.286 348 I HA -0.201 3.976 4.170 0.012 0.000 0.248 348 I C 0.766 176.728 176.117 -0.259 0.000 1.115 348 I CA 1.410 62.557 61.300 -0.255 0.000 1.392 348 I CB 0.137 37.900 38.000 -0.395 0.000 1.065 348 I HN 0.091 nan 8.210 nan 0.000 0.418 349 D N -0.607 119.563 120.400 -0.383 0.000 2.328 349 D HA 0.051 4.698 4.640 0.012 0.000 0.221 349 D C -0.197 175.672 176.300 -0.720 0.000 1.072 349 D CA 0.476 54.153 54.000 -0.540 0.000 0.850 349 D CB -0.063 40.347 40.800 -0.649 0.000 0.922 349 D HN 0.504 nan 8.370 nan 0.000 0.516 350 H N 0.011 118.997 119.070 -0.140 0.000 2.348 350 H HA 0.251 4.814 4.556 0.012 0.000 0.232 350 H C -2.347 172.928 175.328 -0.087 0.000 1.419 350 H CA -1.687 54.296 56.048 -0.109 0.000 1.416 350 H CB 0.651 30.339 29.762 -0.123 0.000 1.510 350 H HN -0.103 nan 8.280 nan 0.000 0.507 351 P HA -0.021 nan 4.420 nan 0.000 0.264 351 P C 1.298 178.603 177.300 0.009 0.000 1.179 351 P CA 1.261 64.355 63.100 -0.010 0.000 0.763 351 P CB 0.740 32.429 31.700 -0.019 0.000 0.806 352 G N 1.229 110.032 108.800 0.005 0.000 2.189 352 G HA2 -0.273 3.693 3.960 0.012 0.000 0.267 352 G HA3 -0.273 3.693 3.960 0.012 0.000 0.267 352 G C -0.022 174.883 174.900 0.009 0.000 0.975 352 G CA 0.305 45.414 45.100 0.015 0.000 0.644 352 G HN 0.601 nan 8.290 nan 0.000 0.537 353 K N -0.554 119.840 120.400 -0.010 0.000 2.375 353 K HA 0.721 5.048 4.320 0.012 0.000 0.249 353 K C -0.482 176.046 176.600 -0.120 0.000 0.942 353 K CA -0.900 55.362 56.287 -0.041 0.000 0.806 353 K CB 2.116 34.597 32.500 -0.031 0.000 1.227 353 K HN 0.072 nan 8.250 nan 0.000 0.430 354 L N 3.829 124.941 121.223 -0.186 0.000 2.294 354 L HA 0.361 4.708 4.340 0.012 0.000 0.283 354 L C -0.390 176.282 176.870 -0.329 0.000 1.015 354 L CA -0.883 53.733 54.840 -0.373 0.000 0.831 354 L CB 0.967 42.662 42.059 -0.607 0.000 1.217 354 L HN 0.466 nan 8.230 nan 0.000 0.420 355 I N 3.798 124.160 120.570 -0.345 0.000 2.213 355 I HA 0.004 4.181 4.170 0.012 0.000 0.295 355 I C 0.968 176.945 176.117 -0.233 0.000 1.172 355 I CA 0.243 61.400 61.300 -0.238 0.000 1.443 355 I CB -0.699 37.154 38.000 -0.244 0.000 1.491 355 I HN 0.588 nan 8.210 nan 0.000 0.652 356 F N 2.851 122.748 119.950 -0.088 0.000 2.171 356 F HA 0.003 4.537 4.527 0.012 0.000 0.300 356 F C 1.439 177.232 175.800 -0.012 0.000 1.090 356 F CA 1.151 59.123 58.000 -0.045 0.000 1.293 356 F CB 0.171 39.152 39.000 -0.031 0.000 1.013 356 F HN 0.508 nan 8.300 nan 0.000 0.486 357 A N -1.944 120.965 122.820 0.148 0.000 2.586 357 A HA 0.481 4.808 4.320 0.012 0.000 0.290 357 A C -2.134 175.456 177.584 0.009 0.000 1.086 357 A CA -0.996 51.087 52.037 0.075 0.000 0.665 357 A CB 0.192 19.252 19.000 0.100 0.000 1.279 357 A HN -0.169 nan 8.150 nan 0.000 0.423 358 P HA -0.078 nan 4.420 nan 0.000 0.218 358 P C 0.258 177.532 177.300 -0.043 0.000 1.148 358 P CA 1.789 64.843 63.100 -0.078 0.000 0.822 358 P CB 0.253 31.895 31.700 -0.096 0.000 0.784 359 D N -1.999 118.396 120.400 -0.008 0.000 2.424 359 D HA 0.154 4.801 4.640 0.012 0.000 0.220 359 D C -0.490 175.834 176.300 0.040 0.000 1.150 359 D CA 0.003 54.006 54.000 0.005 0.000 0.831 359 D CB -0.135 40.666 40.800 0.003 0.000 0.981 359 D HN -0.068 nan 8.370 nan 0.000 0.500 360 L N 1.141 122.404 121.223 0.068 0.000 2.470 360 L HA 0.386 4.733 4.340 0.012 0.000 0.253 360 L C -1.522 175.437 176.870 0.149 0.000 1.163 360 L CA -0.618 54.300 54.840 0.129 0.000 0.932 360 L CB 1.391 43.543 42.059 0.155 0.000 1.213 360 L HN -0.274 nan 8.230 nan 0.000 0.485 361 V N 5.383 125.354 119.914 0.095 0.000 2.293 361 V HA 0.392 4.519 4.120 0.012 0.000 0.275 361 V C 0.098 176.246 176.094 0.091 0.000 1.021 361 V CA -0.424 61.902 62.300 0.044 0.000 0.815 361 V CB 1.401 33.197 31.823 -0.045 0.000 1.025 361 V HN 0.449 nan 8.190 nan 0.000 0.448 362 L N 4.017 125.321 121.223 0.134 0.000 2.276 362 L HA 0.469 4.816 4.340 0.012 0.000 0.286 362 L C 0.142 177.060 176.870 0.079 0.000 1.061 362 L CA -0.641 54.281 54.840 0.136 0.000 0.807 362 L CB 1.158 43.321 42.059 0.173 0.000 1.177 362 L HN 0.492 nan 8.230 nan 0.000 0.429 363 D N 2.578 123.036 120.400 0.097 0.000 2.443 363 D HA -0.029 4.617 4.640 0.012 0.000 0.239 363 D C 1.136 177.516 176.300 0.133 0.000 1.136 363 D CA -0.050 54.001 54.000 0.086 0.000 0.879 363 D CB 1.010 41.858 40.800 0.081 0.000 1.195 363 D HN 0.368 nan 8.370 nan 0.000 0.443 364 R N 2.202 122.771 120.500 0.115 0.000 2.134 364 R HA -0.220 4.127 4.340 0.012 0.000 0.248 364 R C 0.568 176.997 176.300 0.215 0.000 1.143 364 R CA 1.687 57.899 56.100 0.187 0.000 0.957 364 R CB -0.249 30.120 30.300 0.115 0.000 0.867 364 R HN 0.432 nan 8.270 nan 0.000 0.441 365 D N 0.607 121.084 120.400 0.128 0.000 2.264 365 D HA -0.106 4.541 4.640 0.012 0.000 0.208 365 D C 1.638 177.987 176.300 0.081 0.000 0.966 365 D CA 0.816 54.868 54.000 0.086 0.000 0.864 365 D CB -0.123 40.714 40.800 0.061 0.000 0.933 365 D HN 0.507 nan 8.370 nan 0.000 0.499 366 E N 0.050 120.325 120.200 0.126 0.000 2.333 366 E HA -0.080 4.277 4.350 0.012 0.000 0.198 366 E C 2.057 178.671 176.600 0.024 0.000 1.007 366 E CA 0.661 57.121 56.400 0.100 0.000 0.845 366 E CB -0.150 29.633 29.700 0.137 0.000 0.766 366 E HN 0.252 nan 8.360 nan 0.000 0.507 367 G N 1.821 110.634 108.800 0.023 0.000 2.498 367 G HA2 -0.270 3.697 3.960 0.012 0.000 0.219 367 G HA3 -0.270 3.697 3.960 0.012 0.000 0.219 367 G C 1.352 176.070 174.900 -0.303 0.000 1.119 367 G CA 0.404 45.221 45.100 -0.472 0.000 0.766 367 G HN 0.180 nan 8.290 nan 0.000 0.552 368 K N 0.066 120.386 120.400 -0.133 0.000 2.360 368 K HA -0.064 4.262 4.320 0.012 0.000 0.201 368 K C 2.382 178.932 176.600 -0.083 0.000 1.046 368 K CA 1.082 57.314 56.287 -0.092 0.000 0.945 368 K CB -0.340 32.137 32.500 -0.038 0.000 0.750 368 K HN 0.537 nan 8.250 nan 0.000 0.464 369 C N -0.807 118.439 119.300 -0.089 0.000 2.576 369 C HA 0.213 4.680 4.460 0.012 0.000 0.267 369 C C 0.610 175.549 174.990 -0.085 0.000 1.364 369 C CA -0.846 58.134 59.018 -0.063 0.000 1.723 369 C CB -0.806 26.921 27.740 -0.022 0.000 1.778 369 C HN -0.090 nan 8.230 nan 0.000 0.572 370 V N 2.797 122.631 119.914 -0.133 0.000 2.409 370 V HA 0.303 4.430 4.120 0.012 0.000 0.291 370 V C 0.003 176.066 176.094 -0.052 0.000 1.020 370 V CA -0.435 61.811 62.300 -0.089 0.000 0.848 370 V CB 1.421 33.177 31.823 -0.111 0.000 0.990 370 V HN 0.605 nan 8.190 nan 0.000 0.430 371 E N 3.792 123.987 120.200 -0.009 0.000 2.465 371 E HA 0.375 4.732 4.350 0.012 0.000 0.260 371 E C 1.151 177.805 176.600 0.089 0.000 0.980 371 E CA 0.498 56.899 56.400 0.002 0.000 0.927 371 E CB 0.361 30.050 29.700 -0.018 0.000 0.934 371 E HN 1.074 nan 8.360 nan 0.000 0.459 372 G N 3.418 112.249 108.800 0.051 0.000 2.253 372 G HA2 -0.343 3.623 3.960 0.012 0.000 0.251 372 G HA3 -0.343 3.623 3.960 0.012 0.000 0.251 372 G C 0.678 175.573 174.900 -0.007 0.000 0.998 372 G CA 0.273 45.443 45.100 0.117 0.000 0.621 372 G HN 0.643 nan 8.290 nan 0.000 0.524 373 I N 0.052 120.525 120.570 -0.162 0.000 2.852 373 I HA 0.148 4.325 4.170 0.012 0.000 0.264 373 I C 2.485 178.273 176.117 -0.549 0.000 1.179 373 I CA 0.942 61.935 61.300 -0.512 0.000 1.480 373 I CB 0.006 37.616 38.000 -0.651 0.000 1.111 373 I HN 0.285 nan 8.210 nan 0.000 0.441 374 L N 1.278 122.256 121.223 -0.409 0.000 2.042 374 L HA -0.264 4.083 4.340 0.012 0.000 0.210 374 L C 2.388 179.187 176.870 -0.119 0.000 1.076 374 L CA 2.086 56.744 54.840 -0.303 0.000 0.749 374 L CB -0.650 41.309 42.059 -0.166 0.000 0.893 374 L HN 0.289 nan 8.230 nan 0.000 0.432 375 E N -0.429 119.713 120.200 -0.096 0.000 2.110 375 E HA -0.242 4.115 4.350 0.012 0.000 0.193 375 E C 2.196 178.785 176.600 -0.018 0.000 0.988 375 E CA 1.679 58.054 56.400 -0.041 0.000 0.804 375 E CB -0.244 29.432 29.700 -0.040 0.000 0.745 375 E HN 0.656 nan 8.360 nan 0.000 0.458 376 I N 0.267 120.814 120.570 -0.039 0.000 2.315 376 I HA -0.204 3.973 4.170 0.012 0.000 0.248 376 I C 1.935 178.170 176.117 0.196 0.000 1.117 376 I CA 0.512 61.824 61.300 0.020 0.000 1.404 376 I CB -0.251 37.725 38.000 -0.040 0.000 1.071 376 I HN 0.114 nan 8.210 nan 0.000 0.419 377 F N 1.300 121.227 119.950 -0.040 0.000 2.171 377 F HA -0.206 4.328 4.527 0.012 0.000 0.300 377 F C 2.302 178.097 175.800 -0.009 0.000 1.090 377 F CA 1.126 59.124 58.000 -0.004 0.000 1.293 377 F CB -0.960 38.045 39.000 0.009 0.000 1.013 377 F HN 0.134 nan 8.300 nan 0.000 0.486 378 D N -0.347 120.165 120.400 0.187 0.000 2.117 378 D HA -0.152 4.495 4.640 0.012 0.000 0.198 378 D C 2.447 178.784 176.300 0.062 0.000 0.982 378 D CA 1.078 55.137 54.000 0.098 0.000 0.828 378 D CB -0.320 40.516 40.800 0.060 0.000 0.967 378 D HN 0.232 nan 8.370 nan 0.000 0.464 379 M N -0.057 119.570 119.600 0.046 0.000 2.086 379 M HA -0.111 4.376 4.480 0.012 0.000 0.261 379 M C 2.339 178.668 176.300 0.048 0.000 1.067 379 M CA 1.122 56.438 55.300 0.027 0.000 1.116 379 M CB -0.340 32.247 32.600 -0.023 0.000 1.348 379 M HN -0.015 nan 8.290 nan 0.000 0.407 380 L N 0.072 121.327 121.223 0.053 0.000 2.093 380 L HA -0.174 4.173 4.340 0.012 0.000 0.208 380 L C 2.388 179.270 176.870 0.020 0.000 1.085 380 L CA 0.947 55.808 54.840 0.035 0.000 0.755 380 L CB -0.494 41.561 42.059 -0.006 0.000 0.904 380 L HN 0.316 nan 8.230 nan 0.000 0.435 381 L N -0.689 120.544 121.223 0.016 0.000 2.093 381 L HA -0.161 4.186 4.340 0.012 0.000 0.208 381 L C 2.819 179.703 176.870 0.024 0.000 1.085 381 L CA 1.039 55.883 54.840 0.007 0.000 0.755 381 L CB -0.593 41.474 42.059 0.013 0.000 0.904 381 L HN 0.228 nan 8.230 nan 0.000 0.435 382 A N -0.509 122.332 122.820 0.035 0.000 1.898 382 A HA -0.171 4.156 4.320 0.012 0.000 0.216 382 A C 2.345 179.944 177.584 0.025 0.000 1.181 382 A CA 2.189 54.246 52.037 0.033 0.000 0.620 382 A CB -0.836 18.191 19.000 0.045 0.000 0.819 382 A HN 0.364 nan 8.150 nan 0.000 0.442 383 T N -0.243 114.338 114.554 0.044 0.000 2.821 383 T HA -0.098 4.259 4.350 0.012 0.000 0.267 383 T C 1.979 176.705 174.700 0.044 0.000 1.046 383 T CA 1.830 63.929 62.100 -0.001 0.000 1.139 383 T CB -0.511 68.409 68.868 0.087 0.000 0.871 383 T HN 0.528 nan 8.240 nan 0.000 0.454 384 T N 1.930 116.562 114.554 0.129 0.000 2.746 384 T HA -0.086 4.271 4.350 0.012 0.000 0.267 384 T C 2.392 177.156 174.700 0.106 0.000 1.039 384 T CA 1.362 63.568 62.100 0.176 0.000 1.142 384 T CB -0.377 68.529 68.868 0.063 0.000 0.866 384 T HN 0.306 nan 8.240 nan 0.000 0.444 385 S N 0.713 116.434 115.700 0.036 0.000 2.402 385 S HA -0.052 4.425 4.470 0.012 0.000 0.229 385 S C 2.109 176.705 174.600 -0.007 0.000 1.021 385 S CA 0.863 59.069 58.200 0.011 0.000 0.974 385 S CB -0.179 63.021 63.200 -0.000 0.000 0.800 385 S HN 0.275 nan 8.310 nan 0.000 0.484 386 R N 1.037 121.499 120.500 -0.063 0.000 2.075 386 R HA 0.041 4.388 4.340 0.012 0.000 0.232 386 R C 1.567 177.788 176.300 -0.131 0.000 1.126 386 R CA 1.431 57.443 56.100 -0.147 0.000 0.963 386 R CB -0.844 29.291 30.300 -0.274 0.000 0.858 386 R HN 0.347 nan 8.270 nan 0.000 0.435 387 F N 0.591 120.548 119.950 0.010 0.000 2.134 387 F HA -0.030 4.503 4.527 0.009 0.000 0.299 387 F C 2.487 178.305 175.800 0.031 0.000 1.097 387 F CA 1.702 59.727 58.000 0.040 0.000 1.264 387 F CB -0.605 38.447 39.000 0.087 0.000 1.001 387 F HN 0.078 nan 8.300 nan 0.000 0.479 388 R N 1.000 121.604 120.500 0.173 0.000 2.091 388 R HA -0.220 4.127 4.340 0.012 0.000 0.238 388 R C 2.269 178.599 176.300 0.049 0.000 1.136 388 R CA 2.006 58.147 56.100 0.067 0.000 0.959 388 R CB -0.538 29.764 30.300 0.004 0.000 0.856 388 R HN 0.496 nan 8.270 nan 0.000 0.437 389 E N 0.633 120.853 120.200 0.033 0.000 2.107 389 E HA -0.169 4.188 4.350 0.012 0.000 0.191 389 E C 1.891 178.507 176.600 0.026 0.000 0.982 389 E CA 0.896 57.304 56.400 0.014 0.000 0.809 389 E CB -0.162 29.535 29.700 -0.006 0.000 0.756 389 E HN 0.465 nan 8.360 nan 0.000 0.459 390 L N 0.392 121.644 121.223 0.047 0.000 2.551 390 L HA -0.001 4.346 4.340 0.012 0.000 0.228 390 L C 0.503 177.429 176.870 0.093 0.000 1.153 390 L CA 0.338 55.218 54.840 0.067 0.000 0.851 390 L CB -0.180 41.935 42.059 0.092 0.000 0.959 390 L HN 0.070 nan 8.230 nan 0.000 0.451 391 K N 0.555 121.013 120.400 0.096 0.000 3.148 391 K HA -0.201 4.126 4.320 0.012 0.000 0.267 391 K C -0.161 176.531 176.600 0.153 0.000 0.996 391 K CA 0.254 56.599 56.287 0.097 0.000 0.737 391 K CB -1.573 30.964 32.500 0.061 0.000 1.308 391 K HN 0.102 nan 8.250 nan 0.000 0.470 392 L N 1.073 122.435 121.223 0.232 0.000 2.615 392 L HA -0.075 4.272 4.340 0.012 0.000 0.284 392 L C 0.394 177.448 176.870 0.307 0.000 1.237 392 L CA 1.172 56.178 54.840 0.276 0.000 0.905 392 L CB 0.391 42.654 42.059 0.339 0.000 1.149 392 L HN 0.193 nan 8.230 nan 0.000 0.499 393 Q N 3.116 123.030 119.800 0.190 0.000 2.214 393 Q HA 0.091 4.438 4.340 0.012 0.000 0.251 393 Q C 0.574 176.605 176.000 0.052 0.000 0.936 393 Q CA -0.440 55.474 55.803 0.186 0.000 0.894 393 Q CB 1.301 30.100 28.738 0.101 0.000 1.252 393 Q HN 0.793 nan 8.270 nan 0.000 0.448 394 H N 2.080 121.147 119.070 -0.005 0.000 2.319 394 H HA -0.177 4.386 4.556 0.012 0.000 0.297 394 H C 1.073 176.293 175.328 -0.181 0.000 1.097 394 H CA 2.374 58.265 56.048 -0.261 0.000 1.285 394 H CB 0.554 30.328 29.762 0.020 0.000 1.368 394 H HN 0.342 nan 8.280 nan 0.000 0.495 395 K N 0.451 120.798 120.400 -0.088 0.000 2.148 395 K HA -0.073 4.254 4.320 0.012 0.000 0.204 395 K C 2.267 178.782 176.600 -0.143 0.000 1.050 395 K CA 1.454 57.675 56.287 -0.109 0.000 0.942 395 K CB 0.009 32.519 32.500 0.017 0.000 0.724 395 K HN 0.537 nan 8.250 nan 0.000 0.446 396 E N -0.941 119.193 120.200 -0.110 0.000 2.047 396 E HA -0.213 4.144 4.350 0.012 0.000 0.191 396 E C 1.809 178.299 176.600 -0.184 0.000 0.987 396 E CA 1.215 57.561 56.400 -0.091 0.000 0.799 396 E CB -0.306 29.383 29.700 -0.018 0.000 0.752 396 E HN 0.378 nan 8.360 nan 0.000 0.449 397 Y N 1.799 121.824 120.300 -0.458 0.000 2.151 397 Y HA -0.249 4.308 4.550 0.011 0.000 0.284 397 Y C 1.841 177.434 175.900 -0.511 0.000 1.166 397 Y CA 1.430 59.161 58.100 -0.616 0.000 1.163 397 Y CB -0.316 37.440 38.460 -1.173 0.000 0.974 397 Y HN -0.058 nan 8.280 nan 0.000 0.511 398 L N -0.874 119.870 121.223 -0.798 0.000 2.046 398 L HA -0.290 4.057 4.340 0.012 0.000 0.208 398 L C 2.681 179.316 176.870 -0.391 0.000 1.077 398 L CA 1.486 55.910 54.840 -0.693 0.000 0.747 398 L CB -1.018 40.778 42.059 -0.440 0.000 0.896 398 L HN 0.368 nan 8.230 nan 0.000 0.432 399 C N -1.155 117.991 119.300 -0.257 0.000 2.453 399 C HA -0.100 4.367 4.460 0.012 0.000 0.277 399 C C 2.840 177.752 174.990 -0.130 0.000 1.262 399 C CA 0.325 59.260 59.018 -0.140 0.000 1.718 399 C CB -0.435 27.263 27.740 -0.069 0.000 2.031 399 C HN 0.336 nan 8.230 nan 0.000 0.480 400 V N 1.045 120.862 119.914 -0.162 0.000 2.407 400 V HA -0.239 3.888 4.120 0.012 0.000 0.248 400 V C 2.508 178.532 176.094 -0.116 0.000 1.055 400 V CA 2.076 64.316 62.300 -0.101 0.000 1.049 400 V CB -0.639 31.138 31.823 -0.076 0.000 0.662 400 V HN 0.568 nan 8.190 nan 0.000 0.455 401 K N 0.073 120.318 120.400 -0.259 0.000 2.026 401 K HA -0.168 4.159 4.320 0.012 0.000 0.208 401 K C 2.234 178.870 176.600 0.059 0.000 1.048 401 K CA 1.521 57.686 56.287 -0.204 0.000 0.929 401 K CB -0.368 31.817 32.500 -0.525 0.000 0.713 401 K HN 0.430 nan 8.250 nan 0.000 0.439 402 A N 0.999 123.859 122.820 0.067 0.000 1.908 402 A HA -0.202 4.125 4.320 0.012 0.000 0.218 402 A C 2.124 179.727 177.584 0.031 0.000 1.181 402 A CA 1.833 53.915 52.037 0.075 0.000 0.627 402 A CB -0.510 18.468 19.000 -0.036 0.000 0.818 402 A HN 0.346 nan 8.150 nan 0.000 0.445 403 M N -0.811 118.794 119.600 0.009 0.000 2.108 403 M HA -0.133 4.354 4.480 0.012 0.000 0.261 403 M C 2.064 178.395 176.300 0.051 0.000 1.066 403 M CA 1.588 56.901 55.300 0.021 0.000 1.107 403 M CB -0.541 32.067 32.600 0.015 0.000 1.356 403 M HN 0.413 nan 8.290 nan 0.000 0.406 404 I N -0.036 120.571 120.570 0.063 0.000 2.208 404 I HA -0.307 3.869 4.170 0.012 0.000 0.245 404 I C 2.374 178.558 176.117 0.112 0.000 1.097 404 I CA 0.911 62.261 61.300 0.083 0.000 1.363 404 I CB -0.424 37.622 38.000 0.077 0.000 1.051 404 I HN 0.275 nan 8.210 nan 0.000 0.413 405 L N 0.745 122.058 121.223 0.149 0.000 2.017 405 L HA -0.189 4.158 4.340 0.012 0.000 0.208 405 L C 2.209 179.154 176.870 0.126 0.000 1.073 405 L CA 1.978 56.910 54.840 0.154 0.000 0.745 405 L CB -0.491 41.625 42.059 0.094 0.000 0.894 405 L HN 0.142 nan 8.230 nan 0.000 0.432 406 L N -0.729 120.547 121.223 0.089 0.000 2.240 406 L HA -0.069 4.278 4.340 0.012 0.000 0.211 406 L C 1.354 178.268 176.870 0.074 0.000 1.106 406 L CA 0.739 55.630 54.840 0.085 0.000 0.793 406 L CB -0.544 41.545 42.059 0.050 0.000 0.927 406 L HN 0.424 nan 8.230 nan 0.000 0.446 407 N N 0.744 119.486 118.700 0.070 0.000 3.209 407 N HA 0.083 4.830 4.740 0.012 0.000 0.309 407 N C -0.745 174.806 175.510 0.069 0.000 1.384 407 N CA -0.196 52.891 53.050 0.062 0.000 1.173 407 N CB 0.366 38.886 38.487 0.056 0.000 1.460 407 N HN 0.118 nan 8.380 nan 0.000 0.534 408 S N -0.292 115.451 115.700 0.072 0.000 2.621 408 S HA 0.204 4.681 4.470 0.012 0.000 0.302 408 S C 0.026 174.665 174.600 0.066 0.000 1.093 408 S CA -0.708 57.534 58.200 0.071 0.000 1.017 408 S CB 1.784 65.031 63.200 0.078 0.000 1.077 408 S HN 0.224 nan 8.310 nan 0.000 0.517 409 S N 1.514 117.262 115.700 0.080 0.000 2.810 409 S HA -0.009 4.468 4.470 0.012 0.000 0.329 409 S C 0.135 174.770 174.600 0.057 0.000 1.231 409 S CA 0.256 58.519 58.200 0.104 0.000 1.042 409 S CB -0.333 62.974 63.200 0.178 0.000 0.756 409 S HN 0.580 nan 8.310 nan 0.000 0.504 410 M N 6.243 125.871 119.600 0.047 0.000 3.043 410 M HA 0.151 4.638 4.480 0.012 0.000 0.309 410 M C -0.790 175.489 176.300 -0.034 0.000 1.202 410 M CA -0.447 54.836 55.300 -0.029 0.000 0.869 410 M CB -0.321 32.276 32.600 -0.006 0.000 1.327 410 M HN 0.738 nan 8.290 nan 0.000 0.524 411 Y N 0.108 120.422 120.300 0.023 0.000 2.721 411 Y HA 0.355 4.912 4.550 0.011 0.000 0.329 411 Y C -2.111 173.793 175.900 0.008 0.000 1.211 411 Y CA -2.614 55.495 58.100 0.014 0.000 1.512 411 Y CB -0.959 37.508 38.460 0.012 0.000 1.249 411 Y HN 0.199 nan 8.280 nan 0.000 0.549 412 P HA -0.071 nan 4.420 nan 0.000 0.255 412 P C -0.564 176.780 177.300 0.073 0.000 1.151 412 P CA 0.611 63.757 63.100 0.076 0.000 0.767 412 P CB 0.223 31.972 31.700 0.082 0.000 0.736 413 L N 2.963 124.154 121.223 -0.053 0.000 2.421 413 L HA 0.334 4.681 4.340 0.012 0.000 0.263 413 L C 0.413 177.240 176.870 -0.073 0.000 1.122 413 L CA -0.892 53.902 54.840 -0.077 0.000 0.804 413 L CB 0.647 42.606 42.059 -0.167 0.000 1.150 413 L HN 0.048 nan 8.230 nan 0.000 0.457 414 V N 0.526 120.386 119.914 -0.090 0.000 2.318 414 V HA 0.303 4.430 4.120 0.012 0.000 0.271 414 V C 0.328 176.300 176.094 -0.203 0.000 1.030 414 V CA -0.460 61.778 62.300 -0.103 0.000 0.844 414 V CB 0.709 32.494 31.823 -0.063 0.000 1.015 414 V HN 0.913 nan 8.190 nan 0.000 0.460 415 T N 2.560 116.980 114.554 -0.223 0.000 2.945 415 T HA 0.845 5.202 4.350 0.012 0.000 0.286 415 T C 0.309 174.933 174.700 -0.127 0.000 1.025 415 T CA -0.191 61.703 62.100 -0.344 0.000 1.039 415 T CB 1.972 70.548 68.868 -0.487 0.000 1.068 415 T HN 0.799 nan 8.240 nan 0.000 0.497 426 L N 2.122 123.359 121.223 0.024 0.000 2.046 426 L HA 0.098 4.445 4.340 0.012 0.000 0.208 426 L C 2.060 178.956 176.870 0.043 0.000 1.077 426 L CA 2.511 57.367 54.840 0.026 0.000 0.747 426 L CB -0.636 41.431 42.059 0.013 0.000 0.896 426 L HN 0.247 nan 8.230 nan 0.000 0.432 427 A N -1.395 121.454 122.820 0.049 0.000 1.940 427 A HA -0.313 4.013 4.320 0.012 0.000 0.219 427 A C 2.299 179.920 177.584 0.062 0.000 1.176 427 A CA 1.860 53.927 52.037 0.049 0.000 0.631 427 A CB -1.060 17.969 19.000 0.048 0.000 0.814 427 A HN 0.732 nan 8.150 nan 0.000 0.446 428 H N -0.813 118.252 119.070 -0.008 0.000 2.357 428 H HA -0.014 4.549 4.556 0.013 0.000 0.301 428 H C 1.736 177.055 175.328 -0.015 0.000 1.082 428 H CA 1.748 57.788 56.048 -0.013 0.000 1.342 428 H CB -0.222 29.529 29.762 -0.018 0.000 1.389 428 H HN 0.319 nan 8.280 nan 0.000 0.511 429 L N -0.490 120.731 121.223 -0.003 0.000 1.955 429 L HA -0.168 4.179 4.340 0.012 0.000 0.213 429 L C 2.413 179.239 176.870 -0.073 0.000 1.072 429 L CA 1.552 56.363 54.840 -0.049 0.000 0.755 429 L CB -0.795 41.271 42.059 0.013 0.000 0.888 429 L HN 0.344 nan 8.230 nan 0.000 0.432 430 L N -0.250 120.954 121.223 -0.031 0.000 2.012 430 L HA -0.254 4.093 4.340 0.012 0.000 0.210 430 L C 2.289 179.132 176.870 -0.044 0.000 1.073 430 L CA 1.767 56.593 54.840 -0.022 0.000 0.748 430 L CB -1.056 41.006 42.059 0.006 0.000 0.891 430 L HN 0.334 nan 8.230 nan 0.000 0.431 431 N N 0.324 118.990 118.700 -0.057 0.000 2.060 431 N HA -0.236 4.511 4.740 0.012 0.000 0.195 431 N C 1.824 177.262 175.510 -0.120 0.000 1.028 431 N CA 1.974 54.977 53.050 -0.078 0.000 0.861 431 N CB -0.736 37.705 38.487 -0.078 0.000 1.029 431 N HN 0.565 nan 8.380 nan 0.000 0.428 432 A N 0.610 123.310 122.820 -0.201 0.000 1.902 432 A HA -0.066 4.261 4.320 0.012 0.000 0.217 432 A C 2.547 180.061 177.584 -0.117 0.000 1.181 432 A CA 1.378 53.299 52.037 -0.192 0.000 0.623 432 A CB -0.748 18.098 19.000 -0.257 0.000 0.818 432 A HN 0.120 nan 8.150 nan 0.000 0.443 433 V N 0.055 119.913 119.914 -0.094 0.000 2.295 433 V HA -0.257 3.870 4.120 0.012 0.000 0.246 433 V C 2.755 178.830 176.094 -0.032 0.000 1.049 433 V CA 2.525 64.789 62.300 -0.061 0.000 1.024 433 V CB -1.521 30.270 31.823 -0.054 0.000 0.648 433 V HN 0.628 nan 8.190 nan 0.000 0.447 434 T N -0.454 114.085 114.554 -0.025 0.000 2.665 434 T HA -0.251 4.106 4.350 0.012 0.000 0.268 434 T C 1.692 176.398 174.700 0.010 0.000 1.035 434 T CA 1.801 63.899 62.100 -0.003 0.000 1.151 434 T CB -0.460 68.407 68.868 -0.002 0.000 0.862 434 T HN 0.455 nan 8.240 nan 0.000 0.438 435 D N 1.205 121.600 120.400 -0.008 0.000 2.123 435 D HA -0.053 4.594 4.640 0.012 0.000 0.196 435 D C 2.409 178.743 176.300 0.057 0.000 0.992 435 D CA 1.315 55.322 54.000 0.011 0.000 0.833 435 D CB -0.403 40.375 40.800 -0.036 0.000 0.954 435 D HN 0.429 nan 8.370 nan 0.000 0.455 436 A N 0.783 123.616 122.820 0.021 0.000 1.902 436 A HA -0.162 4.165 4.320 0.012 0.000 0.217 436 A C 2.172 179.862 177.584 0.177 0.000 1.181 436 A CA 1.049 53.132 52.037 0.077 0.000 0.623 436 A CB -0.653 18.346 19.000 -0.002 0.000 0.818 436 A HN 0.256 nan 8.150 nan 0.000 0.443 437 L N -0.185 121.093 121.223 0.092 0.000 2.056 437 L HA -0.063 4.284 4.340 0.012 0.000 0.207 437 L C 2.349 179.275 176.870 0.093 0.000 1.078 437 L CA 1.732 56.618 54.840 0.077 0.000 0.749 437 L CB -0.557 41.523 42.059 0.035 0.000 0.901 437 L HN 0.134 nan 8.230 nan 0.000 0.433 438 V N -1.126 118.847 119.914 0.099 0.000 2.332 438 V HA -0.311 3.816 4.120 0.012 0.000 0.248 438 V C 2.180 178.351 176.094 0.129 0.000 1.055 438 V CA 2.128 64.484 62.300 0.092 0.000 1.038 438 V CB -0.933 30.938 31.823 0.080 0.000 0.651 438 V HN 0.776 nan 8.190 nan 0.000 0.450 439 W N 0.471 121.763 121.300 -0.014 0.000 2.355 439 W HA -0.194 4.468 4.660 0.003 0.000 0.309 439 W C 2.281 178.796 176.519 -0.008 0.000 1.206 439 W CA 2.222 59.560 57.345 -0.011 0.000 1.284 439 W CB -0.435 29.015 29.460 -0.016 0.000 1.145 439 W HN 0.059 nan 8.180 nan 0.000 0.502 440 V N 1.404 121.341 119.914 0.038 0.000 2.255 440 V HA -0.356 3.771 4.120 0.012 0.000 0.247 440 V C 2.260 178.251 176.094 -0.171 0.000 1.051 440 V CA 2.287 64.486 62.300 -0.167 0.000 1.018 440 V CB -1.080 30.753 31.823 0.015 0.000 0.641 440 V HN 0.228 nan 8.190 nan 0.000 0.445 441 I N 0.718 121.247 120.570 -0.068 0.000 2.208 441 I HA -0.278 3.899 4.170 0.012 0.000 0.245 441 I C 2.641 178.701 176.117 -0.095 0.000 1.097 441 I CA 1.573 62.839 61.300 -0.057 0.000 1.363 441 I CB -0.646 37.347 38.000 -0.012 0.000 1.051 441 I HN 0.308 nan 8.210 nan 0.000 0.413 442 A N 1.038 123.785 122.820 -0.120 0.000 2.076 442 A HA -0.255 4.072 4.320 0.012 0.000 0.220 442 A C 2.169 179.640 177.584 -0.188 0.000 1.160 442 A CA 1.800 53.759 52.037 -0.130 0.000 0.653 442 A CB -0.575 18.356 19.000 -0.115 0.000 0.801 442 A HN 0.484 nan 8.150 nan 0.000 0.455 443 K N 0.727 120.957 120.400 -0.283 0.000 2.569 443 K HA 0.022 4.349 4.320 0.012 0.000 0.193 443 K C 1.189 177.690 176.600 -0.165 0.000 1.026 443 K CA 1.161 57.272 56.287 -0.294 0.000 1.093 443 K CB -0.222 31.986 32.500 -0.486 0.000 0.849 443 K HN 0.449 nan 8.250 nan 0.000 0.509 444 S N -1.548 114.082 115.700 -0.116 0.000 2.512 444 S HA 0.197 4.674 4.470 0.012 0.000 0.216 444 S C 1.503 176.072 174.600 -0.052 0.000 1.006 444 S CA 0.053 58.211 58.200 -0.070 0.000 0.915 444 S CB 0.176 63.346 63.200 -0.049 0.000 0.824 444 S HN 0.478 nan 8.310 nan 0.000 0.497 445 G N 2.558 111.324 108.800 -0.056 0.000 2.180 445 G HA2 -0.327 3.640 3.960 0.012 0.000 0.263 445 G HA3 -0.327 3.640 3.960 0.012 0.000 0.263 445 G C 0.268 175.152 174.900 -0.026 0.000 0.989 445 G CA 0.679 45.756 45.100 -0.039 0.000 0.692 445 G HN 1.050 nan 8.290 nan 0.000 0.526 446 I N -0.580 119.975 120.570 -0.024 0.000 3.381 446 I HA 0.531 4.708 4.170 0.012 0.000 0.275 446 I C 1.189 177.298 176.117 -0.012 0.000 1.252 446 I CA -0.256 61.035 61.300 -0.015 0.000 1.292 446 I CB 0.243 38.236 38.000 -0.012 0.000 1.396 446 I HN 0.409 nan 8.210 nan 0.000 0.637 447 S N 1.491 117.186 115.700 -0.008 0.000 2.573 447 S HA 0.007 4.484 4.470 0.012 0.000 0.277 447 S C 1.254 175.852 174.600 -0.004 0.000 1.346 447 S CA -0.021 58.176 58.200 -0.005 0.000 1.034 447 S CB 1.336 64.535 63.200 -0.003 0.000 0.879 447 S HN 0.886 nan 8.310 nan 0.000 0.528 448 S N 1.017 116.716 115.700 -0.002 0.000 2.374 448 S HA -0.225 4.252 4.470 0.012 0.000 0.227 448 S C 1.956 176.558 174.600 0.002 0.000 1.037 448 S CA 1.613 59.813 58.200 0.001 0.000 1.024 448 S CB -0.739 62.462 63.200 0.003 0.000 0.861 448 S HN 0.750 nan 8.310 nan 0.000 0.456 449 Q N 0.452 120.253 119.800 0.002 0.000 2.112 449 Q HA -0.118 4.229 4.340 0.012 0.000 0.206 449 Q C 2.330 178.332 176.000 0.003 0.000 0.987 449 Q CA 1.689 57.494 55.803 0.003 0.000 0.858 449 Q CB -0.487 28.252 28.738 0.002 0.000 0.905 449 Q HN 0.665 nan 8.270 nan 0.000 0.420 450 Q N -0.345 119.456 119.800 0.001 0.000 2.245 450 Q HA -0.074 4.273 4.340 0.012 0.000 0.201 450 Q C 1.982 177.983 176.000 0.002 0.000 0.955 450 Q CA 0.698 56.501 55.803 0.001 0.000 0.870 450 Q CB 0.076 28.814 28.738 -0.001 0.000 0.945 450 Q HN 0.534 nan 8.270 nan 0.000 0.461 451 Q N -0.316 119.484 119.800 0.001 0.000 2.167 451 Q HA -0.059 4.288 4.340 0.012 0.000 0.202 451 Q C 2.092 178.096 176.000 0.008 0.000 0.970 451 Q CA 1.091 56.895 55.803 0.002 0.000 0.855 451 Q CB 0.151 28.888 28.738 -0.002 0.000 0.911 451 Q HN 0.176 nan 8.270 nan 0.000 0.438 452 S N 0.366 116.070 115.700 0.008 0.000 2.377 452 S HA -0.098 4.378 4.470 0.012 0.000 0.223 452 S C 1.760 176.366 174.600 0.010 0.000 1.030 452 S CA 0.813 59.019 58.200 0.011 0.000 0.970 452 S CB -0.057 63.148 63.200 0.009 0.000 0.830 452 S HN 0.229 nan 8.310 nan 0.000 0.473 453 M N 2.150 121.755 119.600 0.007 0.000 2.117 453 M HA -0.027 4.460 4.480 0.012 0.000 0.262 453 M C 1.940 178.245 176.300 0.007 0.000 1.065 453 M CA 1.442 56.746 55.300 0.006 0.000 1.114 453 M CB -0.447 32.155 32.600 0.003 0.000 1.361 453 M HN 0.229 nan 8.290 nan 0.000 0.408 454 R N -0.254 120.253 120.500 0.011 0.000 2.083 454 R HA -0.190 4.157 4.340 0.012 0.000 0.237 454 R C 2.020 178.336 176.300 0.025 0.000 1.137 454 R CA 2.035 58.146 56.100 0.019 0.000 0.951 454 R CB -1.016 29.296 30.300 0.020 0.000 0.851 454 R HN 0.411 nan 8.270 nan 0.000 0.434 455 L N 0.814 122.051 121.223 0.023 0.000 2.013 455 L HA -0.122 4.225 4.340 0.012 0.000 0.212 455 L C 2.389 179.274 176.870 0.025 0.000 1.073 455 L CA 2.370 57.227 54.840 0.027 0.000 0.753 455 L CB -0.929 41.145 42.059 0.024 0.000 0.890 455 L HN 0.382 nan 8.230 nan 0.000 0.432 456 A N -0.622 122.207 122.820 0.016 0.000 1.877 456 A HA -0.211 4.116 4.320 0.012 0.000 0.216 456 A C 2.103 179.687 177.584 0.001 0.000 1.186 456 A CA 1.778 53.821 52.037 0.011 0.000 0.620 456 A CB -0.816 18.188 19.000 0.008 0.000 0.822 456 A HN 0.622 nan 8.150 nan 0.000 0.443 457 N N 0.320 119.016 118.700 -0.006 0.000 2.104 457 N HA -0.134 4.613 4.740 0.012 0.000 0.190 457 N C 1.711 177.197 175.510 -0.041 0.000 1.024 457 N CA 1.577 54.606 53.050 -0.035 0.000 0.853 457 N CB -0.549 37.918 38.487 -0.033 0.000 1.008 457 N HN 0.535 nan 8.380 nan 0.000 0.424 458 L N 0.743 121.981 121.223 0.025 0.000 1.994 458 L HA -0.119 4.228 4.340 0.012 0.000 0.208 458 L C 2.261 179.175 176.870 0.074 0.000 1.071 458 L CA 0.971 55.869 54.840 0.097 0.000 0.745 458 L CB -0.620 41.521 42.059 0.137 0.000 0.892 458 L HN 0.096 nan 8.230 nan 0.000 0.431 459 L N -1.163 120.089 121.223 0.048 0.000 2.201 459 L HA -0.190 4.157 4.340 0.012 0.000 0.212 459 L C 2.574 179.462 176.870 0.030 0.000 1.105 459 L CA 1.080 55.947 54.840 0.045 0.000 0.775 459 L CB -0.433 41.649 42.059 0.038 0.000 0.913 459 L HN 0.338 nan 8.230 nan 0.000 0.440 460 M N -0.520 119.077 119.600 -0.005 0.000 2.319 460 M HA -0.128 4.359 4.480 0.012 0.000 0.265 460 M C 2.041 178.298 176.300 -0.072 0.000 1.068 460 M CA 1.369 56.662 55.300 -0.012 0.000 1.118 460 M CB -0.046 32.538 32.600 -0.026 0.000 1.395 460 M HN 0.258 nan 8.290 nan 0.000 0.435 461 L N -0.246 120.874 121.223 -0.171 0.000 2.376 461 L HA -0.132 4.215 4.340 0.012 0.000 0.219 461 L C 2.049 178.923 176.870 0.005 0.000 1.133 461 L CA 0.352 55.008 54.840 -0.307 0.000 0.816 461 L CB -0.387 41.386 42.059 -0.478 0.000 0.933 461 L HN 0.342 nan 8.230 nan 0.000 0.449 462 L N -1.263 120.008 121.223 0.081 0.000 2.131 462 L HA -0.214 4.133 4.340 0.012 0.000 0.210 462 L C 2.672 179.626 176.870 0.140 0.000 1.092 462 L CA 0.909 55.822 54.840 0.123 0.000 0.759 462 L CB -0.432 41.685 42.059 0.097 0.000 0.903 462 L HN 0.208 nan 8.230 nan 0.000 0.435 463 S N -1.319 114.477 115.700 0.160 0.000 2.368 463 S HA -0.180 4.297 4.470 0.012 0.000 0.225 463 S C 1.800 176.553 174.600 0.256 0.000 1.030 463 S CA 0.983 59.294 58.200 0.186 0.000 0.999 463 S CB -0.289 63.035 63.200 0.207 0.000 0.844 463 S HN 0.534 nan 8.310 nan 0.000 0.459 464 H N -0.454 118.661 119.070 0.074 0.000 2.389 464 H HA 0.007 4.570 4.556 0.013 0.000 0.299 464 H C 2.119 177.511 175.328 0.107 0.000 1.081 464 H CA 1.294 57.400 56.048 0.097 0.000 1.345 464 H CB -0.022 29.761 29.762 0.036 0.000 1.393 464 H HN 0.234 nan 8.280 nan 0.000 0.520 465 V N 1.058 121.112 119.914 0.234 0.000 2.427 465 V HA -0.219 3.908 4.120 0.012 0.000 0.248 465 V C 2.533 178.702 176.094 0.124 0.000 1.051 465 V CA 1.674 64.075 62.300 0.169 0.000 1.048 465 V CB -0.378 31.548 31.823 0.172 0.000 0.666 465 V HN 0.214 nan 8.190 nan 0.000 0.456 466 R N -0.310 120.271 120.500 0.134 0.000 2.075 466 R HA -0.143 4.204 4.340 0.012 0.000 0.232 466 R C 2.345 178.724 176.300 0.132 0.000 1.126 466 R CA 1.893 58.055 56.100 0.103 0.000 0.963 466 R CB -0.857 29.499 30.300 0.095 0.000 0.858 466 R HN 0.711 nan 8.270 nan 0.000 0.435 467 H N -0.853 118.235 119.070 0.030 0.000 2.293 467 H HA -0.081 4.481 4.556 0.011 0.000 0.300 467 H C 1.614 176.945 175.328 0.006 0.000 1.082 467 H CA 1.295 57.346 56.048 0.005 0.000 1.308 467 H CB 0.073 29.821 29.762 -0.023 0.000 1.375 467 H HN 0.362 nan 8.280 nan 0.000 0.495 468 A N 0.106 122.904 122.820 -0.037 0.000 1.940 468 A HA -0.217 4.110 4.320 0.012 0.000 0.219 468 A C 2.615 180.168 177.584 -0.052 0.000 1.176 468 A CA 1.903 53.887 52.037 -0.088 0.000 0.631 468 A CB -0.932 18.060 19.000 -0.014 0.000 0.814 468 A HN 0.533 nan 8.150 nan 0.000 0.446 469 S N -0.071 115.615 115.700 -0.022 0.000 2.383 469 S HA -0.203 4.274 4.470 0.012 0.000 0.227 469 S C 2.012 176.567 174.600 -0.074 0.000 1.026 469 S CA 1.698 59.859 58.200 -0.065 0.000 0.981 469 S CB -0.535 62.625 63.200 -0.066 0.000 0.818 469 S HN 0.647 nan 8.310 nan 0.000 0.472 470 N N 1.293 119.982 118.700 -0.018 0.000 2.142 470 N HA -0.048 4.699 4.740 0.012 0.000 0.186 470 N C 1.664 177.172 175.510 -0.004 0.000 1.023 470 N CA 1.289 54.341 53.050 0.003 0.000 0.852 470 N CB -0.218 38.311 38.487 0.070 0.000 0.998 470 N HN 0.258 nan 8.380 nan 0.000 0.424 471 K N 0.054 120.436 120.400 -0.030 0.000 2.026 471 K HA 0.002 4.329 4.320 0.012 0.000 0.208 471 K C 2.061 178.666 176.600 0.007 0.000 1.048 471 K CA 1.300 57.570 56.287 -0.028 0.000 0.929 471 K CB -1.168 31.275 32.500 -0.095 0.000 0.713 471 K HN 0.329 nan 8.250 nan 0.000 0.439 472 G N 1.554 110.342 108.800 -0.021 0.000 2.440 472 G HA2 -0.244 3.723 3.960 0.012 0.000 0.218 472 G HA3 -0.244 3.723 3.960 0.012 0.000 0.218 472 G C 1.582 176.499 174.900 0.028 0.000 1.154 472 G CA 0.733 45.831 45.100 -0.004 0.000 0.767 472 G HN 0.093 nan 8.290 nan 0.000 0.552 473 M N 0.697 120.275 119.600 -0.035 0.000 2.065 473 M HA -0.050 4.437 4.480 0.012 0.000 0.259 473 M C 2.471 178.799 176.300 0.046 0.000 1.069 473 M CA 1.337 56.621 55.300 -0.026 0.000 1.110 473 M CB -1.211 31.348 32.600 -0.069 0.000 1.328 473 M HN 0.406 nan 8.290 nan 0.000 0.405 474 E N -1.150 119.078 120.200 0.047 0.000 2.058 474 E HA -0.256 4.101 4.350 0.012 0.000 0.194 474 E C 2.096 178.735 176.600 0.067 0.000 0.997 474 E CA 1.211 57.642 56.400 0.052 0.000 0.801 474 E CB -0.514 29.214 29.700 0.046 0.000 0.746 474 E HN 0.557 nan 8.360 nan 0.000 0.450 475 H N 1.047 120.116 119.070 -0.002 0.000 2.319 475 H HA -0.150 4.413 4.556 0.012 0.000 0.299 475 H C 2.299 177.632 175.328 0.008 0.000 1.092 475 H CA 1.547 57.592 56.048 -0.004 0.000 1.302 475 H CB -0.058 29.697 29.762 -0.012 0.000 1.373 475 H HN 0.142 nan 8.280 nan 0.000 0.497 476 L N 0.864 122.203 121.223 0.193 0.000 2.027 476 L HA -0.094 4.253 4.340 0.012 0.000 0.206 476 L C 2.582 179.486 176.870 0.057 0.000 1.074 476 L CA 1.194 56.123 54.840 0.148 0.000 0.745 476 L CB -0.829 41.348 42.059 0.197 0.000 0.898 476 L HN 0.227 nan 8.230 nan 0.000 0.433 477 L N -0.301 120.958 121.223 0.061 0.000 2.079 477 L HA -0.261 4.086 4.340 0.012 0.000 0.210 477 L C 2.286 179.151 176.870 -0.008 0.000 1.081 477 L CA 1.856 56.719 54.840 0.038 0.000 0.752 477 L CB -0.740 41.348 42.059 0.048 0.000 0.896 477 L HN 0.424 nan 8.230 nan 0.000 0.433 478 N N -0.903 117.770 118.700 -0.045 0.000 2.106 478 N HA -0.174 4.573 4.740 0.012 0.000 0.188 478 N C 1.944 177.382 175.510 -0.119 0.000 1.029 478 N CA 1.147 54.143 53.050 -0.089 0.000 0.848 478 N CB 0.030 38.441 38.487 -0.126 0.000 1.007 478 N HN 0.129 nan 8.380 nan 0.000 0.423 479 M N 0.952 120.449 119.600 -0.171 0.000 2.108 479 M HA -0.190 4.296 4.480 0.012 0.000 0.261 479 M C 2.089 178.350 176.300 -0.064 0.000 1.066 479 M CA 1.415 56.636 55.300 -0.131 0.000 1.107 479 M CB -0.950 31.581 32.600 -0.115 0.000 1.356 479 M HN 0.221 nan 8.290 nan 0.000 0.406 480 K N -0.317 120.060 120.400 -0.039 0.000 2.057 480 K HA -0.181 4.145 4.320 0.012 0.000 0.206 480 K C 2.313 178.893 176.600 -0.034 0.000 1.050 480 K CA 1.647 57.915 56.287 -0.033 0.000 0.935 480 K CB -0.344 32.147 32.500 -0.014 0.000 0.715 480 K HN 0.351 nan 8.250 nan 0.000 0.439 481 C N 1.762 121.045 119.300 -0.030 0.000 2.401 481 C HA -0.073 4.394 4.460 0.012 0.000 0.276 481 C C 2.178 177.150 174.990 -0.029 0.000 1.233 481 C CA 1.100 60.102 59.018 -0.025 0.000 1.753 481 C CB -0.659 27.066 27.740 -0.025 0.000 2.029 481 C HN 0.440 nan 8.230 nan 0.000 0.478 482 K N 0.101 120.478 120.400 -0.039 0.000 2.476 482 K HA 0.079 4.406 4.320 0.012 0.000 0.196 482 K C 0.428 177.009 176.600 -0.030 0.000 1.025 482 K CA 0.257 56.523 56.287 -0.036 0.000 1.138 482 K CB -0.340 32.130 32.500 -0.048 0.000 0.860 482 K HN 0.675 nan 8.250 nan 0.000 0.515 483 N N -0.506 118.176 118.700 -0.031 0.000 2.644 483 N HA -0.211 4.536 4.740 0.012 0.000 0.248 483 N C 0.650 176.146 175.510 -0.024 0.000 1.150 483 N CA 0.495 53.528 53.050 -0.028 0.000 0.727 483 N CB -1.524 36.952 38.487 -0.019 0.000 1.091 483 N HN -0.022 nan 8.380 nan 0.000 0.556 484 V N -1.011 118.885 119.914 -0.029 0.000 2.594 484 V HA -0.063 4.064 4.120 0.012 0.000 0.253 484 V C 1.025 177.111 176.094 -0.013 0.000 1.069 484 V CA 1.565 63.852 62.300 -0.022 0.000 1.082 484 V CB 0.088 31.890 31.823 -0.035 0.000 0.680 484 V HN 0.388 nan 8.190 nan 0.000 0.469 485 V N 1.363 121.263 119.914 -0.023 0.000 2.752 485 V HA 0.480 4.607 4.120 0.012 0.000 0.302 485 V C -2.681 173.371 176.094 -0.070 0.000 1.133 485 V CA -1.631 60.656 62.300 -0.022 0.000 0.919 485 V CB 2.803 34.624 31.823 -0.003 0.000 1.026 485 V HN 0.173 nan 8.190 nan 0.000 0.429 486 P HA 0.486 nan 4.420 nan 0.000 0.282 486 P C -0.984 176.055 177.300 -0.434 0.000 1.249 486 P CA -0.152 62.784 63.100 -0.273 0.000 0.806 486 P CB 1.792 33.324 31.700 -0.281 0.000 0.984 487 V N 0.508 120.099 119.914 -0.538 0.000 2.735 487 V HA 0.637 4.764 4.120 0.012 0.000 0.310 487 V C -1.240 174.482 176.094 -0.619 0.000 1.061 487 V CA -0.913 61.114 62.300 -0.456 0.000 0.913 487 V CB 1.438 33.174 31.823 -0.145 0.000 1.005 487 V HN 0.430 nan 8.190 nan 0.000 0.428 488 Y N 1.283 121.586 120.300 0.004 0.000 2.621 488 Y HA 0.670 5.226 4.550 0.011 0.000 0.334 488 Y C 0.843 176.731 175.900 -0.020 0.000 1.074 488 Y CA -0.130 57.967 58.100 -0.004 0.000 1.149 488 Y CB 1.108 39.568 38.460 -0.000 0.000 1.302 488 Y HN 0.903 nan 8.280 nan 0.000 0.501 489 D N -0.442 120.052 120.400 0.157 0.000 3.685 489 D HA -0.317 4.330 4.640 0.012 0.000 0.152 489 D C 1.097 177.395 176.300 -0.002 0.000 0.966 489 D CA 1.494 55.533 54.000 0.066 0.000 1.085 489 D CB -0.677 40.161 40.800 0.063 0.000 0.521 489 D HN 0.539 nan 8.370 nan 0.000 0.543 490 L N 0.527 121.730 121.223 -0.035 0.000 2.056 490 L HA -0.006 4.341 4.340 0.012 0.000 0.207 490 L C 2.478 179.242 176.870 -0.176 0.000 1.078 490 L CA 1.777 56.558 54.840 -0.097 0.000 0.749 490 L CB -0.640 41.358 42.059 -0.102 0.000 0.901 490 L HN 0.508 nan 8.230 nan 0.000 0.433 491 L N -0.808 120.318 121.223 -0.163 0.000 2.017 491 L HA -0.178 4.169 4.340 0.012 0.000 0.208 491 L C 2.358 179.146 176.870 -0.137 0.000 1.073 491 L CA 2.019 56.724 54.840 -0.225 0.000 0.745 491 L CB -0.957 41.035 42.059 -0.112 0.000 0.894 491 L HN 0.396 nan 8.230 nan 0.000 0.432 492 L N -0.098 121.083 121.223 -0.069 0.000 1.990 492 L HA -0.258 4.089 4.340 0.012 0.000 0.213 492 L C 2.511 179.363 176.870 -0.030 0.000 1.072 492 L CA 2.376 57.191 54.840 -0.043 0.000 0.755 492 L CB -0.913 41.124 42.059 -0.036 0.000 0.889 492 L HN 0.572 nan 8.230 nan 0.000 0.432 493 E N -1.000 119.174 120.200 -0.044 0.000 2.058 493 E HA -0.258 4.099 4.350 0.012 0.000 0.194 493 E C 2.140 178.717 176.600 -0.039 0.000 0.997 493 E CA 1.730 58.111 56.400 -0.033 0.000 0.801 493 E CB -0.080 29.597 29.700 -0.039 0.000 0.746 493 E HN 0.456 nan 8.360 nan 0.000 0.450 494 M N 0.480 119.999 119.600 -0.136 0.000 2.149 494 M HA -0.078 4.409 4.480 0.012 0.000 0.261 494 M C 1.403 177.762 176.300 0.099 0.000 1.064 494 M CA 1.060 56.269 55.300 -0.152 0.000 1.102 494 M CB -0.909 31.263 32.600 -0.713 0.000 1.369 494 M HN 0.084 nan 8.290 nan 0.000 0.408 495 L N 0.000 121.283 121.223 0.100 0.000 2.949 495 L HA 0.000 4.347 4.340 0.012 0.000 0.249 495 L CA 0.000 54.947 54.840 0.178 0.000 0.813 495 L CB 0.000 42.155 42.059 0.160 0.000 0.961 495 L HN 0.000 nan 8.230 nan 0.000 0.502