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 1of5_1_A DATA FIRST_RESID 268 DATA SEQUENCE QQFFFENDAL GQSSTDFATN FLNLWDNNRE QLLNLYSPQS QFSVSVDSTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSIG QESINSIFKT DATA SEQUENCE LPKTKHHLQE QPNEYSMETI SYPQINGFVI TLHGFFEETX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSN NKLSKKSFDR TWVIVPMNNS VIIASDLLTV DATA SEQUENCE RAYSTGAWKT ASIAIAQAAG S 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 268 Q HA 0.000 nan 4.340 nan 0.000 0.214 268 Q C 0.000 176.109 176.000 0.182 0.000 1.003 268 Q CA 0.000 55.933 55.803 0.216 0.000 1.022 268 Q CB 0.000 28.825 28.738 0.145 0.000 1.108 269 Q N 0.292 120.147 119.800 0.092 0.000 2.488 269 Q HA 0.146 7.311 4.340 4.708 0.000 0.211 269 Q C 0.152 175.984 176.000 -0.279 0.000 0.967 269 Q CA 0.832 56.571 55.803 -0.107 0.000 0.926 269 Q CB -0.329 28.283 28.738 -0.211 0.000 0.992 269 Q HN 0.228 nan 8.270 nan 0.000 0.506 270 F N 0.572 120.608 119.950 0.143 0.000 2.750 270 F HA 0.287 7.636 4.527 4.704 0.000 0.297 270 F C -0.012 175.923 175.800 0.225 0.000 1.138 270 F CA -1.322 56.788 58.000 0.183 0.000 1.346 270 F CB 0.331 39.420 39.000 0.149 0.000 0.965 270 F HN 0.039 nan 8.300 nan 0.000 0.514 271 F N 1.516 121.569 119.950 0.172 0.000 2.572 271 F HA 0.193 7.543 4.527 4.706 0.000 0.370 271 F C -0.679 175.235 175.800 0.190 0.000 1.103 271 F CA -0.488 57.603 58.000 0.151 0.000 1.286 271 F CB 0.250 39.285 39.000 0.057 0.000 1.105 271 F HN -0.037 nan 8.300 nan 0.000 0.583 272 F N 6.887 126.349 119.950 -0.814 0.000 2.499 272 F HA 0.348 7.698 4.527 4.705 0.000 0.333 272 F C -0.646 174.766 175.800 -0.647 0.000 1.138 272 F CA -0.600 57.084 58.000 -0.526 0.000 0.945 272 F CB 0.852 39.681 39.000 -0.284 0.000 1.181 272 F HN 0.633 nan 8.300 nan 0.000 0.435 273 E N 3.427 123.014 120.200 -1.020 0.000 2.227 273 E HA 0.238 7.413 4.350 4.708 0.000 0.268 273 E C -0.807 175.154 176.600 -1.065 0.000 0.990 273 E CA -0.670 55.336 56.400 -0.657 0.000 0.856 273 E CB 1.279 30.858 29.700 -0.202 0.000 1.159 273 E HN 0.591 nan 8.360 nan 0.000 0.401 274 N N 2.737 121.088 118.700 -0.582 0.000 2.558 274 N HA 0.017 7.582 4.740 4.708 0.000 0.281 274 N C -1.201 174.119 175.510 -0.316 0.000 1.219 274 N CA -0.390 52.327 53.050 -0.555 0.000 0.942 274 N CB 0.027 38.278 38.487 -0.393 0.000 1.241 274 N HN 0.494 nan 8.380 nan 0.000 0.511 275 D N -0.577 119.637 120.400 -0.310 0.000 2.629 275 D HA -0.133 7.332 4.640 4.708 0.000 0.228 275 D C 0.887 177.113 176.300 -0.123 0.000 1.127 275 D CA 0.152 54.049 54.000 -0.173 0.000 0.855 275 D CB 0.990 41.695 40.800 -0.158 0.000 1.180 275 D HN 0.206 nan 8.370 nan 0.000 0.484 276 A N 2.677 125.454 122.820 -0.072 0.000 2.172 276 A HA -0.087 7.057 4.320 4.708 0.000 0.216 276 A C 2.118 179.679 177.584 -0.038 0.000 1.154 276 A CA 0.577 52.589 52.037 -0.043 0.000 0.701 276 A CB -0.367 18.619 19.000 -0.023 0.000 0.789 276 A HN 0.519 nan 8.150 nan 0.000 0.465 277 L N -1.283 119.911 121.223 -0.049 0.000 2.492 277 L HA 0.248 7.413 4.340 4.708 0.000 0.223 277 L C 1.770 178.619 176.870 -0.036 0.000 1.132 277 L CA 1.026 55.845 54.840 -0.035 0.000 0.850 277 L CB -0.532 41.506 42.059 -0.035 0.000 0.966 277 L HN 0.485 nan 8.230 nan 0.000 0.454 278 G N -0.555 108.211 108.800 -0.057 0.000 2.179 278 G HA2 -0.353 6.432 3.960 4.708 0.000 0.257 278 G HA3 -0.353 6.432 3.960 4.708 0.000 0.257 278 G C 0.973 175.851 174.900 -0.038 0.000 1.010 278 G CA 0.751 45.825 45.100 -0.043 0.000 0.736 278 G HN 0.465 nan 8.290 nan 0.000 0.513 279 Q N -0.296 119.465 119.800 -0.066 0.000 2.137 279 Q HA 0.067 7.232 4.340 4.708 0.000 0.198 279 Q C 2.725 178.687 176.000 -0.063 0.000 0.960 279 Q CA 1.321 57.093 55.803 -0.052 0.000 0.847 279 Q CB -0.165 28.538 28.738 -0.057 0.000 0.915 279 Q HN 0.482 nan 8.270 nan 0.000 0.448 280 S N 0.278 115.881 115.700 -0.161 0.000 2.368 280 S HA -0.143 7.152 4.470 4.708 0.000 0.225 280 S C 2.061 176.697 174.600 0.059 0.000 1.030 280 S CA 1.345 59.409 58.200 -0.227 0.000 0.999 280 S CB -0.123 62.580 63.200 -0.829 0.000 0.844 280 S HN 0.296 nan 8.310 nan 0.000 0.459 281 S N 0.603 116.379 115.700 0.127 0.000 2.383 281 S HA -0.094 7.201 4.470 4.708 0.000 0.229 281 S C 1.961 176.685 174.600 0.205 0.000 1.030 281 S CA 1.773 60.128 58.200 0.259 0.000 1.002 281 S CB -0.702 62.590 63.200 0.153 0.000 0.829 281 S HN 0.670 nan 8.310 nan 0.000 0.467 282 T N 2.027 116.645 114.554 0.106 0.000 2.770 282 T HA -0.071 7.103 4.350 4.708 0.000 0.263 282 T C 1.440 176.169 174.700 0.047 0.000 1.039 282 T CA 1.201 63.341 62.100 0.067 0.000 1.142 282 T CB -0.479 68.408 68.868 0.032 0.000 0.868 282 T HN 0.290 nan 8.240 nan 0.000 0.435 283 D N 0.847 121.270 120.400 0.039 0.000 2.106 283 D HA -0.092 7.372 4.640 4.708 0.000 0.191 283 D C 1.724 178.013 176.300 -0.017 0.000 0.997 283 D CA 0.893 54.886 54.000 -0.011 0.000 0.834 283 D CB -0.614 40.175 40.800 -0.018 0.000 0.956 283 D HN 0.312 nan 8.370 nan 0.000 0.448 284 F N 1.829 121.760 119.950 -0.032 0.000 2.027 284 F HA -0.324 7.032 4.527 4.715 0.000 0.297 284 F C 2.264 178.027 175.800 -0.062 0.000 1.129 284 F CA 2.446 60.449 58.000 0.005 0.000 1.195 284 F CB -0.572 38.461 39.000 0.055 0.000 0.960 284 F HN -0.027 nan 8.300 nan 0.000 0.485 285 A N -0.518 122.233 122.820 -0.114 0.000 1.940 285 A HA -0.193 6.951 4.320 4.708 0.000 0.219 285 A C 2.149 179.599 177.584 -0.225 0.000 1.176 285 A CA 2.422 54.277 52.037 -0.304 0.000 0.631 285 A CB -1.486 17.505 19.000 -0.016 0.000 0.814 285 A HN 0.552 nan 8.150 nan 0.000 0.446 286 T N 0.983 115.452 114.554 -0.142 0.000 2.614 286 T HA -0.147 7.028 4.350 4.708 0.000 0.263 286 T C 1.830 176.443 174.700 -0.144 0.000 1.055 286 T CA 1.416 63.442 62.100 -0.123 0.000 1.162 286 T CB -0.505 68.307 68.868 -0.093 0.000 0.863 286 T HN 0.560 nan 8.240 nan 0.000 0.414 287 N N 1.041 119.617 118.700 -0.205 0.000 2.094 287 N HA -0.104 7.460 4.740 4.708 0.000 0.191 287 N C 1.618 177.121 175.510 -0.011 0.000 1.023 287 N CA 1.069 53.980 53.050 -0.232 0.000 0.857 287 N CB -0.700 37.389 38.487 -0.663 0.000 1.013 287 N HN 0.391 nan 8.380 nan 0.000 0.426 288 F N 1.929 121.762 119.950 -0.195 0.000 2.026 288 F HA -0.121 7.226 4.527 4.700 0.000 0.296 288 F C 2.287 177.983 175.800 -0.172 0.000 1.133 288 F CA 1.236 59.085 58.000 -0.251 0.000 1.188 288 F CB -0.486 37.990 39.000 -0.873 0.000 0.968 288 F HN -0.095 nan 8.300 nan 0.000 0.476 289 L N 0.545 121.794 121.223 0.045 0.000 2.013 289 L HA -0.335 6.830 4.340 4.708 0.000 0.212 289 L C 2.558 179.358 176.870 -0.116 0.000 1.073 289 L CA 1.735 56.521 54.840 -0.089 0.000 0.753 289 L CB -1.119 40.810 42.059 -0.215 0.000 0.890 289 L HN 0.395 nan 8.230 nan 0.000 0.432 290 N N 1.026 119.665 118.700 -0.101 0.000 2.011 290 N HA -0.251 7.314 4.740 4.708 0.000 0.199 290 N C 1.925 177.373 175.510 -0.102 0.000 1.047 290 N CA 2.085 55.085 53.050 -0.084 0.000 0.863 290 N CB -0.303 38.138 38.487 -0.076 0.000 1.056 290 N HN 0.288 nan 8.380 nan 0.000 0.427 291 L N -0.403 120.748 121.223 -0.121 0.000 2.042 291 L HA -0.171 6.994 4.340 4.708 0.000 0.210 291 L C 2.540 179.271 176.870 -0.232 0.000 1.076 291 L CA 1.078 55.827 54.840 -0.151 0.000 0.749 291 L CB -0.655 41.328 42.059 -0.128 0.000 0.893 291 L HN 0.437 nan 8.230 nan 0.000 0.432 292 W N 1.616 122.598 121.300 -0.530 0.000 2.364 292 W HA -0.229 7.245 4.660 4.689 0.000 0.281 292 W C 1.559 177.855 176.519 -0.372 0.000 1.219 292 W CA 1.696 58.689 57.345 -0.587 0.000 1.220 292 W CB -0.042 28.996 29.460 -0.704 0.000 1.127 292 W HN 0.304 nan 8.180 nan 0.000 0.556 293 D N -0.593 119.700 120.400 -0.178 0.000 2.240 293 D HA -0.099 7.366 4.640 4.708 0.000 0.206 293 D C 1.542 177.730 176.300 -0.186 0.000 0.963 293 D CA 0.995 54.900 54.000 -0.158 0.000 0.863 293 D CB -0.266 40.519 40.800 -0.025 0.000 0.973 293 D HN 0.246 nan 8.370 nan 0.000 0.501 294 N N -0.124 118.475 118.700 -0.169 0.000 2.460 294 N HA 0.004 7.569 4.740 4.708 0.000 0.193 294 N C 0.038 175.456 175.510 -0.153 0.000 1.080 294 N CA 0.140 53.108 53.050 -0.137 0.000 0.869 294 N CB 0.795 39.228 38.487 -0.090 0.000 1.201 294 N HN 0.082 nan 8.380 nan 0.000 0.457 295 N N 0.593 119.188 118.700 -0.176 0.000 2.732 295 N HA 0.213 7.777 4.740 4.708 0.000 0.235 295 N C 0.358 175.756 175.510 -0.188 0.000 1.466 295 N CA -0.105 52.851 53.050 -0.156 0.000 0.751 295 N CB 0.754 39.183 38.487 -0.096 0.000 1.317 295 N HN -0.105 nan 8.380 nan 0.000 0.525 296 R N 0.217 120.542 120.500 -0.291 0.000 2.117 296 R HA -0.150 7.015 4.340 4.708 0.000 0.243 296 R C 1.264 177.507 176.300 -0.095 0.000 1.143 296 R CA 1.147 57.055 56.100 -0.320 0.000 0.968 296 R CB 0.028 29.969 30.300 -0.598 0.000 0.863 296 R HN 0.510 nan 8.270 nan 0.000 0.444 297 E N 1.159 121.311 120.200 -0.080 0.000 2.065 297 E HA -0.264 6.911 4.350 4.708 0.000 0.201 297 E C 1.899 178.500 176.600 0.003 0.000 1.016 297 E CA 1.475 57.861 56.400 -0.023 0.000 0.818 297 E CB -0.305 29.370 29.700 -0.042 0.000 0.749 297 E HN 0.523 nan 8.360 nan 0.000 0.453 298 Q N 0.044 119.831 119.800 -0.020 0.000 2.443 298 Q HA -0.082 7.083 4.340 4.708 0.000 0.213 298 Q C 2.212 178.216 176.000 0.008 0.000 0.982 298 Q CA 0.480 56.281 55.803 -0.002 0.000 0.894 298 Q CB -0.150 28.584 28.738 -0.007 0.000 0.947 298 Q HN 0.310 nan 8.270 nan 0.000 0.480 299 L N -0.180 121.062 121.223 0.031 0.000 2.341 299 L HA -0.092 7.073 4.340 4.708 0.000 0.214 299 L C 1.803 178.848 176.870 0.291 0.000 1.115 299 L CA 0.046 54.942 54.840 0.094 0.000 0.820 299 L CB -0.126 42.031 42.059 0.163 0.000 0.944 299 L HN 0.280 nan 8.230 nan 0.000 0.452 300 L N 0.136 121.502 121.223 0.238 0.000 2.261 300 L HA -0.205 6.960 4.340 4.708 0.000 0.216 300 L C 1.914 178.899 176.870 0.193 0.000 1.114 300 L CA 1.583 56.572 54.840 0.248 0.000 0.777 300 L CB -1.494 40.598 42.059 0.056 0.000 0.910 300 L HN 0.383 nan 8.230 nan 0.000 0.440 301 N N 0.202 118.953 118.700 0.086 0.000 2.205 301 N HA -0.172 7.393 4.740 4.708 0.000 0.186 301 N C 1.799 177.296 175.510 -0.022 0.000 1.015 301 N CA 0.877 53.944 53.050 0.028 0.000 0.862 301 N CB -0.254 38.240 38.487 0.011 0.000 0.986 301 N HN 0.327 nan 8.380 nan 0.000 0.429 302 L N -0.892 120.265 121.223 -0.110 0.000 2.552 302 L HA 0.025 7.189 4.340 4.708 0.000 0.227 302 L C -0.231 176.381 176.870 -0.429 0.000 1.146 302 L CA 0.358 55.009 54.840 -0.315 0.000 0.858 302 L CB -0.411 41.331 42.059 -0.529 0.000 0.969 302 L HN 0.163 nan 8.230 nan 0.000 0.451 303 Y N -0.224 120.076 120.300 -0.000 0.000 2.420 303 Y HA 0.388 7.761 4.550 4.705 0.000 0.334 303 Y C 0.719 176.611 175.900 -0.013 0.000 1.094 303 Y CA -0.866 57.235 58.100 0.002 0.000 1.126 303 Y CB 1.656 40.099 38.460 -0.030 0.000 1.217 303 Y HN -0.107 nan 8.280 nan 0.000 0.462 304 S N 0.794 116.571 115.700 0.129 0.000 2.689 304 S HA 0.489 7.784 4.470 4.708 0.000 0.306 304 S C -2.436 172.199 174.600 0.058 0.000 1.104 304 S CA -1.786 56.453 58.200 0.064 0.000 0.973 304 S CB 2.145 65.362 63.200 0.029 0.000 1.121 304 S HN 0.321 nan 8.310 nan 0.000 0.523 305 P HA -0.131 nan 4.420 nan 0.000 0.217 305 P C 0.644 177.957 177.300 0.022 0.000 1.148 305 P CA 1.508 64.619 63.100 0.019 0.000 0.834 305 P CB -0.056 31.650 31.700 0.010 0.000 0.783 306 Q N -1.844 117.971 119.800 0.026 0.000 2.282 306 Q HA 0.175 7.340 4.340 4.708 0.000 0.206 306 Q C 0.475 176.503 176.000 0.047 0.000 0.878 306 Q CA -0.083 55.735 55.803 0.025 0.000 0.944 306 Q CB 0.177 28.921 28.738 0.009 0.000 1.100 306 Q HN 0.083 nan 8.270 nan 0.000 0.509 307 S N 1.392 117.140 115.700 0.081 0.000 2.589 307 S HA 0.153 7.448 4.470 4.708 0.000 0.265 307 S C -0.095 174.587 174.600 0.136 0.000 1.342 307 S CA -0.025 58.261 58.200 0.143 0.000 1.005 307 S CB 0.491 63.857 63.200 0.276 0.000 0.909 307 S HN 0.189 nan 8.310 nan 0.000 0.555 308 Q N 0.385 120.292 119.800 0.178 0.000 2.359 308 Q HA 0.576 7.740 4.340 4.708 0.000 0.274 308 Q C -1.609 174.540 176.000 0.249 0.000 1.074 308 Q CA -0.544 55.349 55.803 0.151 0.000 0.810 308 Q CB 2.354 31.147 28.738 0.092 0.000 1.342 308 Q HN 0.564 nan 8.270 nan 0.000 0.427 309 F N 0.519 120.487 119.950 0.030 0.000 2.565 309 F HA 0.698 8.048 4.527 4.706 0.000 0.313 309 F C -1.158 174.673 175.800 0.052 0.000 1.091 309 F CA -0.337 57.697 58.000 0.057 0.000 0.915 309 F CB 2.158 41.169 39.000 0.018 0.000 1.208 309 F HN 0.466 nan 8.300 nan 0.000 0.453 310 S N 3.066 118.249 115.700 -0.862 0.000 2.533 310 S HA 0.806 8.101 4.470 4.708 0.000 0.271 310 S C -1.587 172.572 174.600 -0.736 0.000 1.143 310 S CA -0.674 57.167 58.200 -0.599 0.000 0.891 310 S CB 1.992 65.034 63.200 -0.262 0.000 1.105 310 S HN 0.508 nan 8.310 nan 0.000 0.468 311 V N 1.798 121.472 119.914 -0.400 0.000 3.040 311 V HA 0.980 7.925 4.120 4.708 0.000 0.312 311 V C -0.438 175.611 176.094 -0.075 0.000 1.115 311 V CA -0.797 61.375 62.300 -0.213 0.000 0.998 311 V CB 2.031 33.827 31.823 -0.045 0.000 1.042 311 V HN 1.064 nan 8.190 nan 0.000 0.433 312 S N 0.397 116.088 115.700 -0.015 0.000 2.587 312 S HA 0.837 8.132 4.470 4.708 0.000 0.269 312 S C -1.492 173.141 174.600 0.055 0.000 1.154 312 S CA -0.767 57.442 58.200 0.015 0.000 0.824 312 S CB 1.790 64.987 63.200 -0.006 0.000 1.118 312 S HN 0.610 nan 8.310 nan 0.000 0.462 313 V N 1.276 121.225 119.914 0.057 0.000 2.735 313 V HA 0.584 7.529 4.120 4.708 0.000 0.310 313 V C -1.152 174.976 176.094 0.056 0.000 1.061 313 V CA -0.553 61.792 62.300 0.075 0.000 0.913 313 V CB 1.945 33.818 31.823 0.083 0.000 1.005 313 V HN 1.017 nan 8.190 nan 0.000 0.428 314 D N 2.134 122.570 120.400 0.060 0.000 2.232 314 D HA 0.243 7.707 4.640 4.708 0.000 0.242 314 D C 0.011 176.333 176.300 0.036 0.000 1.093 314 D CA -0.115 53.911 54.000 0.043 0.000 0.845 314 D CB 1.714 42.540 40.800 0.044 0.000 1.124 314 D HN 0.453 nan 8.370 nan 0.000 0.467 315 S N 2.610 118.325 115.700 0.026 0.000 2.519 315 S HA 0.281 7.576 4.470 4.708 0.000 0.310 315 S C -0.132 174.477 174.600 0.016 0.000 1.201 315 S CA 0.107 58.319 58.200 0.021 0.000 1.179 315 S CB -0.004 63.206 63.200 0.016 0.000 1.104 315 S HN 0.496 nan 8.310 nan 0.000 0.527 356 I N 2.949 123.528 120.570 0.016 0.000 2.828 356 I HA 0.754 7.749 4.170 4.708 0.000 0.302 356 I C 0.551 176.658 176.117 -0.016 0.000 1.101 356 I CA -0.350 60.957 61.300 0.012 0.000 1.031 356 I CB 1.991 40.001 38.000 0.016 0.000 1.231 356 I HN 1.140 nan 8.210 nan 0.000 0.427 357 G N 3.487 112.282 108.800 -0.008 0.000 2.854 357 G HA2 -0.201 6.584 3.960 4.708 0.000 0.686 357 G HA3 -0.201 6.584 3.960 4.708 0.000 0.686 357 G C 0.181 175.037 174.900 -0.073 0.000 1.202 357 G CA -0.287 44.801 45.100 -0.020 0.000 0.878 357 G HN 0.762 nan 8.290 nan 0.000 0.583 358 Q N 0.570 120.339 119.800 -0.053 0.000 2.231 358 Q HA -0.234 6.931 4.340 4.708 0.000 0.217 358 Q C 2.340 178.252 176.000 -0.148 0.000 1.013 358 Q CA 2.595 58.341 55.803 -0.095 0.000 0.917 358 Q CB -0.080 28.644 28.738 -0.024 0.000 0.968 358 Q HN 0.776 nan 8.270 nan 0.000 0.414 359 E N -0.103 120.039 120.200 -0.098 0.000 1.999 359 E HA -0.073 7.102 4.350 4.708 0.000 0.194 359 E C 2.236 178.767 176.600 -0.114 0.000 0.995 359 E CA 1.277 57.622 56.400 -0.091 0.000 0.825 359 E CB -0.449 29.219 29.700 -0.053 0.000 0.777 359 E HN 0.269 nan 8.360 nan 0.000 0.459 360 S N 1.269 116.915 115.700 -0.090 0.000 2.372 360 S HA -0.178 7.117 4.470 4.708 0.000 0.227 360 S C 2.182 176.698 174.600 -0.140 0.000 1.044 360 S CA 1.187 59.341 58.200 -0.077 0.000 1.050 360 S CB -0.398 62.777 63.200 -0.041 0.000 0.901 360 S HN 0.221 nan 8.310 nan 0.000 0.447 361 I N 1.808 122.229 120.570 -0.249 0.000 2.208 361 I HA -0.257 6.738 4.170 4.708 0.000 0.245 361 I C 2.455 178.125 176.117 -0.744 0.000 1.097 361 I CA 1.298 62.274 61.300 -0.541 0.000 1.363 361 I CB -0.526 37.017 38.000 -0.762 0.000 1.051 361 I HN 0.451 nan 8.210 nan 0.000 0.413 362 N N 0.102 118.509 118.700 -0.488 0.000 2.084 362 N HA -0.241 7.324 4.740 4.708 0.000 0.190 362 N C 2.071 177.497 175.510 -0.140 0.000 1.030 362 N CA 1.379 54.242 53.050 -0.313 0.000 0.849 362 N CB 0.057 38.440 38.487 -0.173 0.000 1.012 362 N HN 0.223 nan 8.380 nan 0.000 0.423 363 S N 1.101 116.735 115.700 -0.110 0.000 2.434 363 S HA -0.256 7.039 4.470 4.708 0.000 0.240 363 S C 1.964 176.571 174.600 0.012 0.000 1.052 363 S CA 1.773 59.949 58.200 -0.039 0.000 1.198 363 S CB -0.756 62.427 63.200 -0.029 0.000 1.124 363 S HN 0.490 nan 8.310 nan 0.000 0.426 364 I N -0.085 120.514 120.570 0.050 0.000 2.567 364 I HA -0.118 6.877 4.170 4.708 0.000 0.257 364 I C 1.931 178.184 176.117 0.227 0.000 1.184 364 I CA 1.321 62.711 61.300 0.150 0.000 1.451 364 I CB -0.286 37.860 38.000 0.243 0.000 1.089 364 I HN 0.490 nan 8.210 nan 0.000 0.441 365 F N 1.347 121.226 119.950 -0.119 0.000 2.126 365 F HA -0.273 7.085 4.527 4.718 0.000 0.299 365 F C 2.428 178.070 175.800 -0.264 0.000 1.096 365 F CA 1.155 59.008 58.000 -0.245 0.000 1.255 365 F CB -0.086 38.721 39.000 -0.321 0.000 0.997 365 F HN 0.021 nan 8.300 nan 0.000 0.479 366 K N -0.579 119.830 120.400 0.015 0.000 2.211 366 K HA -0.088 7.057 4.320 4.708 0.000 0.203 366 K C 1.776 178.346 176.600 -0.049 0.000 1.050 366 K CA 1.475 57.726 56.287 -0.060 0.000 0.945 366 K CB -0.370 32.107 32.500 -0.039 0.000 0.732 366 K HN 0.186 nan 8.250 nan 0.000 0.451 367 T N 2.187 116.743 114.554 0.003 0.000 2.612 367 T HA -0.049 7.126 4.350 4.708 0.000 0.259 367 T C 0.811 175.517 174.700 0.010 0.000 1.065 367 T CA 0.500 62.613 62.100 0.022 0.000 1.167 367 T CB -0.332 68.577 68.868 0.069 0.000 0.863 367 T HN 0.079 nan 8.240 nan 0.000 0.407 368 L N 2.965 124.211 121.223 0.039 0.000 2.769 368 L HA -0.009 7.156 4.340 4.708 0.000 0.293 368 L C -2.134 174.705 176.870 -0.051 0.000 1.224 368 L CA -1.020 53.843 54.840 0.038 0.000 0.906 368 L CB -0.689 41.428 42.059 0.095 0.000 1.193 368 L HN 0.157 nan 8.230 nan 0.000 0.488 369 P HA -0.039 nan 4.420 nan 0.000 0.266 369 P C -0.593 176.666 177.300 -0.069 0.000 1.186 369 P CA 0.030 63.129 63.100 -0.001 0.000 0.767 369 P CB 0.445 32.191 31.700 0.077 0.000 0.820 370 K N 1.203 121.557 120.400 -0.076 0.000 2.380 370 K HA 0.416 7.561 4.320 4.708 0.000 0.267 370 K C 0.756 177.328 176.600 -0.047 0.000 0.990 370 K CA 0.286 56.503 56.287 -0.118 0.000 0.946 370 K CB -0.084 32.367 32.500 -0.081 0.000 0.937 370 K HN 0.582 nan 8.250 nan 0.000 0.491 371 T N -1.621 112.894 114.554 -0.065 0.000 2.812 371 T HA 0.602 7.777 4.350 4.708 0.000 0.294 371 T C -1.314 173.429 174.700 0.072 0.000 1.159 371 T CA -1.155 60.968 62.100 0.040 0.000 1.008 371 T CB 1.569 70.419 68.868 -0.031 0.000 1.289 371 T HN 0.423 nan 8.240 nan 0.000 0.514 372 K N 1.049 121.509 120.400 0.100 0.000 2.656 372 K HA 0.435 7.580 4.320 4.708 0.000 0.253 372 K C -1.516 174.976 176.600 -0.180 0.000 1.002 372 K CA -0.562 55.733 56.287 0.014 0.000 0.880 372 K CB 0.965 33.453 32.500 -0.018 0.000 1.232 372 K HN 0.822 nan 8.250 nan 0.000 0.456 373 H N 1.129 120.059 119.070 -0.232 0.000 2.517 373 H HA 0.392 7.762 4.556 4.689 0.000 0.346 373 H C -0.221 174.787 175.328 -0.534 0.000 1.222 373 H CA -0.246 55.672 56.048 -0.217 0.000 1.314 373 H CB 0.881 30.634 29.762 -0.014 0.000 1.609 373 H HN 0.442 nan 8.280 nan 0.000 0.571 374 H N 1.670 120.866 119.070 0.209 0.000 2.779 374 H HA 0.025 4.671 4.556 0.151 0.000 0.230 374 H C 1.124 176.554 175.328 0.170 0.000 1.365 374 H CA -0.091 56.084 56.048 0.212 0.000 1.086 374 H CB 0.617 30.565 29.762 0.309 0.000 2.038 374 H HN 0.389 nan 8.280 nan 0.000 0.558 375 L N 1.393 122.549 121.223 -0.112 0.000 2.017 375 L HA -0.212 6.952 4.340 4.708 0.000 0.208 375 L C 2.152 179.000 176.870 -0.037 0.000 1.073 375 L CA 2.272 56.882 54.840 -0.383 0.000 0.745 375 L CB -0.224 41.583 42.059 -0.420 0.000 0.894 375 L HN 0.436 nan 8.230 nan 0.000 0.432 376 Q N -0.814 119.000 119.800 0.023 0.000 2.137 376 Q HA -0.174 6.990 4.340 4.708 0.000 0.198 376 Q C 1.974 178.042 176.000 0.114 0.000 0.960 376 Q CA 1.714 57.552 55.803 0.058 0.000 0.847 376 Q CB -0.569 28.191 28.738 0.036 0.000 0.915 376 Q HN 0.589 nan 8.270 nan 0.000 0.448 377 E N 0.742 121.043 120.200 0.168 0.000 2.051 377 E HA -0.088 7.087 4.350 4.708 0.000 0.189 377 E C 0.473 177.203 176.600 0.217 0.000 0.979 377 E CA 0.758 57.268 56.400 0.183 0.000 0.803 377 E CB 0.271 30.099 29.700 0.212 0.000 0.761 377 E HN 0.562 nan 8.360 nan 0.000 0.451 378 Q N 0.035 120.028 119.800 0.322 0.000 2.647 378 Q HA 0.187 7.352 4.340 4.708 0.000 0.400 378 Q C -2.204 174.090 176.000 0.489 0.000 0.959 378 Q CA -1.615 54.418 55.803 0.383 0.000 1.079 378 Q CB 1.388 30.410 28.738 0.472 0.000 1.351 378 Q HN 0.185 nan 8.270 nan 0.000 0.411 379 P HA -0.292 nan 4.420 nan 0.000 0.217 379 P C 0.679 178.252 177.300 0.455 0.000 1.162 379 P CA 1.987 65.289 63.100 0.336 0.000 0.901 379 P CB -0.016 31.805 31.700 0.203 0.000 0.793 380 N N -0.509 118.408 118.700 0.361 0.000 2.417 380 N HA -0.198 7.366 4.740 4.708 0.000 0.187 380 N C 1.261 177.049 175.510 0.464 0.000 1.027 380 N CA 1.087 54.347 53.050 0.350 0.000 0.891 380 N CB -1.086 37.540 38.487 0.233 0.000 0.956 380 N HN 0.153 nan 8.380 nan 0.000 0.442 381 E N -1.112 119.404 120.200 0.527 0.000 2.445 381 E HA 0.135 7.310 4.350 4.708 0.000 0.189 381 E C -1.100 175.735 176.600 0.391 0.000 1.069 381 E CA 0.007 56.654 56.400 0.411 0.000 0.871 381 E CB 0.005 29.947 29.700 0.403 0.000 0.991 381 E HN 0.468 nan 8.360 nan 0.000 0.481 382 Y N -1.489 119.213 120.300 0.671 0.000 2.544 382 Y HA 0.402 7.752 4.550 4.667 0.000 0.342 382 Y C -0.102 175.705 175.900 -0.156 0.000 1.062 382 Y CA -1.345 56.974 58.100 0.365 0.000 1.023 382 Y CB 1.739 40.365 38.460 0.276 0.000 1.308 382 Y HN -0.134 nan 8.280 nan 0.000 0.457 383 S N 2.798 118.108 115.700 -0.651 0.000 2.600 383 S HA 0.894 8.189 4.470 4.708 0.000 0.300 383 S C -0.943 173.515 174.600 -0.235 0.000 1.087 383 S CA -0.794 56.989 58.200 -0.695 0.000 0.965 383 S CB 2.354 64.713 63.200 -1.403 0.000 1.089 383 S HN 0.785 nan 8.310 nan 0.000 0.496 384 M N 1.691 121.232 119.600 -0.100 0.000 2.371 384 M HA 0.518 7.823 4.480 4.708 0.000 0.287 384 M C -2.286 174.023 176.300 0.015 0.000 1.149 384 M CA -0.216 55.078 55.300 -0.010 0.000 0.929 384 M CB 2.113 34.735 32.600 0.037 0.000 1.683 384 M HN 0.867 nan 8.290 nan 0.000 0.470 385 E N 1.890 122.109 120.200 0.031 0.000 2.288 385 E HA 0.684 7.859 4.350 4.708 0.000 0.268 385 E C -1.384 175.240 176.600 0.041 0.000 0.885 385 E CA -0.563 55.860 56.400 0.037 0.000 0.767 385 E CB 2.538 32.267 29.700 0.049 0.000 1.220 385 E HN 0.534 nan 8.360 nan 0.000 0.427 386 T N 2.300 116.881 114.554 0.045 0.000 2.881 386 T HA 0.694 7.869 4.350 4.708 0.000 0.290 386 T C -0.458 174.288 174.700 0.078 0.000 1.000 386 T CA -0.749 61.386 62.100 0.058 0.000 0.978 386 T CB 0.321 69.222 68.868 0.055 0.000 0.997 386 T HN 0.497 nan 8.240 nan 0.000 0.443 387 I N -0.363 120.268 120.570 0.102 0.000 2.828 387 I HA 0.790 7.785 4.170 4.708 0.000 0.302 387 I C 0.159 176.398 176.117 0.204 0.000 1.101 387 I CA -1.170 60.195 61.300 0.109 0.000 1.031 387 I CB 2.337 40.349 38.000 0.019 0.000 1.231 387 I HN 0.622 nan 8.210 nan 0.000 0.427 388 S N 3.291 119.116 115.700 0.209 0.000 2.585 388 S HA 0.290 7.584 4.470 4.708 0.000 0.273 388 S C -0.710 173.892 174.600 0.003 0.000 1.339 388 S CA -0.195 58.095 58.200 0.150 0.000 1.028 388 S CB 0.651 63.919 63.200 0.114 0.000 0.906 388 S HN 0.763 nan 8.310 nan 0.000 0.528 389 Y N 2.564 122.702 120.300 -0.269 0.000 2.748 389 Y HA 0.313 7.687 4.550 4.707 0.000 0.359 389 Y C -2.248 173.508 175.900 -0.240 0.000 1.030 389 Y CA -2.639 55.339 58.100 -0.203 0.000 1.169 389 Y CB 1.049 39.393 38.460 -0.194 0.000 1.127 389 Y HN 0.577 nan 8.280 nan 0.000 0.644 390 P HA -0.286 nan 4.420 nan 0.000 0.217 390 P C 1.016 178.300 177.300 -0.026 0.000 1.162 390 P CA 1.900 64.989 63.100 -0.018 0.000 0.901 390 P CB 0.337 32.043 31.700 0.010 0.000 0.793 391 Q N -0.841 118.989 119.800 0.051 0.000 2.308 391 Q HA -0.115 7.050 4.340 4.708 0.000 0.209 391 Q C 1.665 177.570 176.000 -0.159 0.000 0.985 391 Q CA 1.130 56.918 55.803 -0.024 0.000 0.881 391 Q CB -0.696 28.079 28.738 0.060 0.000 0.917 391 Q HN 0.483 nan 8.270 nan 0.000 0.443 392 I N -4.952 115.452 120.570 -0.277 0.000 3.813 392 I HA 0.313 7.308 4.170 4.708 0.000 0.323 392 I C -0.081 175.877 176.117 -0.266 0.000 1.536 392 I CA -0.515 60.596 61.300 -0.315 0.000 1.083 392 I CB 0.271 37.976 38.000 -0.492 0.000 1.265 392 I HN -0.001 nan 8.210 nan 0.000 0.507 393 N N 2.813 121.377 118.700 -0.227 0.000 2.699 393 N HA -0.145 7.420 4.740 4.708 0.000 0.256 393 N C 0.016 175.312 175.510 -0.356 0.000 0.993 393 N CA 1.180 54.088 53.050 -0.237 0.000 0.759 393 N CB -0.743 37.660 38.487 -0.140 0.000 0.906 393 N HN 0.892 nan 8.380 nan 0.000 0.541 394 G N -0.876 107.621 108.800 -0.505 0.000 3.135 394 G HA2 0.774 7.559 3.960 4.708 0.000 0.278 394 G HA3 0.774 7.559 3.960 4.708 0.000 0.278 394 G C -1.282 173.032 174.900 -0.976 0.000 1.302 394 G CA -0.653 44.086 45.100 -0.601 0.000 0.880 394 G HN 0.114 nan 8.290 nan 0.000 0.574 395 F N -1.661 118.231 119.950 -0.095 0.000 2.643 395 F HA 0.627 7.979 4.527 4.709 0.000 0.314 395 F C -0.360 175.395 175.800 -0.074 0.000 1.096 395 F CA -0.942 57.008 58.000 -0.082 0.000 0.953 395 F CB 2.470 41.336 39.000 -0.224 0.000 1.345 395 F HN 0.265 nan 8.300 nan 0.000 0.468 396 V N 3.244 123.246 119.914 0.146 0.000 2.409 396 V HA 0.482 7.427 4.120 4.708 0.000 0.291 396 V C -0.399 175.716 176.094 0.036 0.000 1.020 396 V CA -0.599 61.740 62.300 0.066 0.000 0.848 396 V CB 1.561 33.387 31.823 0.006 0.000 0.990 396 V HN 0.501 nan 8.190 nan 0.000 0.430 397 I N 3.808 124.397 120.570 0.032 0.000 2.406 397 I HA 0.495 7.490 4.170 4.708 0.000 0.290 397 I C -0.032 176.190 176.117 0.175 0.000 0.999 397 I CA -0.136 61.212 61.300 0.080 0.000 1.124 397 I CB 2.171 40.182 38.000 0.019 0.000 1.289 397 I HN 0.492 nan 8.210 nan 0.000 0.441 398 T N 6.917 121.515 114.554 0.074 0.000 2.824 398 T HA 0.567 7.741 4.350 4.708 0.000 0.282 398 T C -0.901 173.725 174.700 -0.123 0.000 0.993 398 T CA -0.408 61.645 62.100 -0.079 0.000 0.967 398 T CB 1.773 70.539 68.868 -0.170 0.000 0.960 398 T HN 0.263 nan 8.240 nan 0.000 0.441 399 L N 4.400 125.523 121.223 -0.167 0.000 2.381 399 L HA 0.522 7.687 4.340 4.708 0.000 0.274 399 L C -1.066 175.557 176.870 -0.410 0.000 0.988 399 L CA -0.401 54.391 54.840 -0.081 0.000 0.824 399 L CB 1.080 43.389 42.059 0.416 0.000 1.263 399 L HN 0.646 nan 8.230 nan 0.000 0.410 400 H N 3.978 122.905 119.070 -0.239 0.000 2.469 400 H HA 0.899 8.279 4.556 4.706 0.000 0.342 400 H C 0.087 175.209 175.328 -0.344 0.000 1.115 400 H CA -0.138 55.638 56.048 -0.454 0.000 1.204 400 H CB 1.920 31.315 29.762 -0.611 0.000 1.492 400 H HN 0.906 nan 8.280 nan 0.000 0.499 401 G N 1.636 110.251 108.800 -0.309 0.000 2.360 401 G HA2 0.274 7.058 3.960 4.708 0.000 0.276 401 G HA3 0.274 7.058 3.960 4.708 0.000 0.276 401 G C -1.843 173.075 174.900 0.030 0.000 1.256 401 G CA -0.616 44.457 45.100 -0.046 0.000 0.890 401 G HN 0.528 nan 8.290 nan 0.000 0.486 402 F N -0.413 119.565 119.950 0.047 0.000 2.629 402 F HA 0.929 8.278 4.527 4.705 0.000 0.316 402 F C -1.088 174.996 175.800 0.473 0.000 1.081 402 F CA -1.671 56.509 58.000 0.301 0.000 0.954 402 F CB 2.019 41.191 39.000 0.286 0.000 1.337 402 F HN 0.905 nan 8.300 nan 0.000 0.474 403 F N -1.169 118.723 119.950 -0.097 0.000 2.662 403 F HA 0.647 7.983 4.527 4.681 0.000 0.312 403 F C -1.470 174.294 175.800 -0.061 0.000 1.113 403 F CA -1.420 56.287 58.000 -0.489 0.000 0.951 403 F CB 1.459 39.821 39.000 -1.062 0.000 1.344 403 F HN 0.589 nan 8.300 nan 0.000 0.462 404 E N 1.181 121.517 120.200 0.226 0.000 2.115 404 E HA 0.261 7.436 4.350 4.708 0.000 0.282 404 E C -1.161 175.640 176.600 0.336 0.000 0.987 404 E CA -0.604 55.946 56.400 0.249 0.000 0.797 404 E CB 1.369 31.229 29.700 0.267 0.000 1.086 404 E HN 0.550 nan 8.360 nan 0.000 0.397 405 E N 2.485 122.855 120.200 0.284 0.000 2.249 405 E HA 0.176 7.351 4.350 4.708 0.000 0.280 405 E C -0.805 175.899 176.600 0.173 0.000 1.016 405 E CA -0.204 56.384 56.400 0.313 0.000 0.830 405 E CB 1.024 30.905 29.700 0.302 0.000 1.081 405 E HN 0.248 nan 8.360 nan 0.000 0.395 437 N N 3.014 121.734 118.700 0.034 0.000 2.362 437 N HA 0.144 7.709 4.740 4.708 0.000 0.204 437 N C 0.371 175.897 175.510 0.026 0.000 1.166 437 N CA 0.487 53.554 53.050 0.028 0.000 0.831 437 N CB -0.862 37.642 38.487 0.028 0.000 1.008 437 N HN 0.470 nan 8.380 nan 0.000 0.472 438 N N -0.563 118.154 118.700 0.027 0.000 2.857 438 N HA -0.183 7.382 4.740 4.708 0.000 0.242 438 N C -0.674 174.853 175.510 0.028 0.000 0.983 438 N CA 1.053 54.118 53.050 0.025 0.000 0.934 438 N CB -0.775 37.723 38.487 0.019 0.000 1.115 438 N HN 0.592 nan 8.380 nan 0.000 0.593 439 K N 0.112 120.531 120.400 0.032 0.000 2.132 439 K HA 0.463 7.608 4.320 4.708 0.000 0.241 439 K C -0.088 176.538 176.600 0.043 0.000 1.000 439 K CA -0.728 55.579 56.287 0.032 0.000 0.911 439 K CB 1.022 33.538 32.500 0.027 0.000 1.093 439 K HN -0.113 nan 8.250 nan 0.000 0.460 440 L N 1.155 122.404 121.223 0.042 0.000 2.265 440 L HA 0.282 7.447 4.340 4.708 0.000 0.289 440 L C -0.896 175.998 176.870 0.040 0.000 1.033 440 L CA 0.420 55.293 54.840 0.056 0.000 0.814 440 L CB 1.267 43.362 42.059 0.060 0.000 1.203 440 L HN 0.460 nan 8.230 nan 0.000 0.423 441 S N 2.518 118.247 115.700 0.048 0.000 2.536 441 S HA 0.682 7.977 4.470 4.708 0.000 0.298 441 S C -0.839 173.756 174.600 -0.008 0.000 1.083 441 S CA -0.917 57.292 58.200 0.015 0.000 0.995 441 S CB 1.711 64.928 63.200 0.029 0.000 1.058 441 S HN 0.482 nan 8.310 nan 0.000 0.488 442 K N 1.571 121.912 120.400 -0.098 0.000 2.154 442 K HA 0.700 7.845 4.320 4.708 0.000 0.264 442 K C -0.687 175.858 176.600 -0.090 0.000 1.008 442 K CA -0.608 55.572 56.287 -0.177 0.000 0.937 442 K CB 0.295 32.382 32.500 -0.688 0.000 1.002 442 K HN 0.242 nan 8.250 nan 0.000 0.469 443 K N 0.392 120.709 120.400 -0.138 0.000 2.550 443 K HA 0.371 7.516 4.320 4.708 0.000 0.252 443 K C -1.246 175.278 176.600 -0.126 0.000 0.943 443 K CA -0.226 55.948 56.287 -0.189 0.000 0.806 443 K CB 1.834 34.037 32.500 -0.496 0.000 1.289 443 K HN 0.674 nan 8.250 nan 0.000 0.435 444 S N 2.555 118.331 115.700 0.127 0.000 2.652 444 S HA 0.794 8.089 4.470 4.708 0.000 0.270 444 S C -0.861 173.917 174.600 0.297 0.000 1.243 444 S CA -0.399 57.907 58.200 0.177 0.000 0.999 444 S CB 0.185 63.392 63.200 0.010 0.000 0.973 444 S HN 0.492 nan 8.310 nan 0.000 0.544 445 F N -1.024 119.067 119.950 0.236 0.000 2.770 445 F HA 0.589 7.933 4.527 4.694 0.000 0.313 445 F C -2.226 173.721 175.800 0.246 0.000 1.154 445 F CA -1.061 57.103 58.000 0.273 0.000 0.923 445 F CB 1.147 40.422 39.000 0.458 0.000 1.301 445 F HN 0.342 nan 8.300 nan 0.000 0.449 446 D N 2.121 122.632 120.400 0.185 0.000 2.476 446 D HA 0.274 7.739 4.640 4.708 0.000 0.251 446 D C -1.336 175.011 176.300 0.079 0.000 1.291 446 D CA -0.327 53.676 54.000 0.004 0.000 0.939 446 D CB 2.495 43.354 40.800 0.099 0.000 1.221 446 D HN 0.692 nan 8.370 nan 0.000 0.567 447 R N 0.873 121.382 120.500 0.016 0.000 2.514 447 R HA 0.552 7.717 4.340 4.708 0.000 0.301 447 R C -0.936 174.931 176.300 -0.721 0.000 0.962 447 R CA -0.315 55.538 56.100 -0.411 0.000 0.882 447 R CB 1.237 31.114 30.300 -0.705 0.000 1.143 447 R HN 0.146 nan 8.270 nan 0.000 0.452 448 T N 4.176 118.330 114.554 -0.666 0.000 2.833 448 T HA 0.353 7.528 4.350 4.708 0.000 0.297 448 T C -0.933 173.541 174.700 -0.378 0.000 1.015 448 T CA -0.546 61.297 62.100 -0.428 0.000 0.963 448 T CB 0.399 69.142 68.868 -0.207 0.000 0.955 448 T HN 0.354 nan 8.240 nan 0.000 0.449 449 W N 2.677 123.942 121.300 -0.059 0.000 2.391 449 W HA 0.498 7.977 4.660 4.698 0.000 0.311 449 W C -0.544 175.919 176.519 -0.094 0.000 1.087 449 W CA -0.937 56.372 57.345 -0.060 0.000 1.209 449 W CB 1.165 30.582 29.460 -0.071 0.000 1.273 449 W HN 0.253 nan 8.180 nan 0.000 0.482 450 V N 6.454 126.464 119.914 0.160 0.000 2.364 450 V HA 0.272 7.216 4.120 4.708 0.000 0.272 450 V C 0.338 176.434 176.094 0.004 0.000 1.036 450 V CA -0.469 61.893 62.300 0.102 0.000 0.880 450 V CB 0.719 32.624 31.823 0.138 0.000 0.991 450 V HN 0.400 nan 8.190 nan 0.000 0.460 451 I N 3.573 124.082 120.570 -0.102 0.000 2.603 451 I HA 0.814 7.809 4.170 4.708 0.000 0.300 451 I C -0.902 175.103 176.117 -0.188 0.000 1.017 451 I CA -0.891 60.286 61.300 -0.204 0.000 1.098 451 I CB 2.373 40.103 38.000 -0.450 0.000 1.279 451 I HN 0.206 nan 8.210 nan 0.000 0.437 452 V N 4.731 124.546 119.914 -0.164 0.000 2.357 452 V HA 0.383 7.327 4.120 4.708 0.000 0.281 452 V C -2.377 173.664 176.094 -0.090 0.000 1.015 452 V CA -1.600 60.614 62.300 -0.142 0.000 0.827 452 V CB 0.971 32.709 31.823 -0.141 0.000 1.018 452 V HN 0.677 nan 8.190 nan 0.000 0.432 453 P HA 0.262 nan 4.420 nan 0.000 0.262 453 P C -0.432 176.868 177.300 0.000 0.000 1.182 453 P CA 0.357 63.457 63.100 0.001 0.000 0.761 453 P CB 0.402 32.159 31.700 0.094 0.000 0.795 454 M N 2.491 122.099 119.600 0.013 0.000 2.605 454 M HA 0.225 7.529 4.480 4.708 0.000 0.281 454 M C -1.122 175.216 176.300 0.063 0.000 1.166 454 M CA -0.552 54.766 55.300 0.031 0.000 0.875 454 M CB 1.544 34.150 32.600 0.009 0.000 1.732 454 M HN 0.256 nan 8.290 nan 0.000 0.504 455 N N 3.078 121.824 118.700 0.076 0.000 2.714 455 N HA -0.174 7.391 4.740 4.708 0.000 0.253 455 N C -0.910 174.689 175.510 0.148 0.000 1.024 455 N CA 1.227 54.332 53.050 0.092 0.000 0.726 455 N CB -1.375 37.153 38.487 0.068 0.000 0.908 455 N HN 0.904 nan 8.380 nan 0.000 0.542 456 N N -1.835 116.993 118.700 0.213 0.000 2.710 456 N HA -0.217 7.348 4.740 4.708 0.000 0.249 456 N C 0.106 175.864 175.510 0.414 0.000 1.059 456 N CA 1.644 54.947 53.050 0.421 0.000 0.720 456 N CB -0.690 37.985 38.487 0.314 0.000 0.983 456 N HN 0.722 nan 8.380 nan 0.000 0.544 457 S N -1.883 113.945 115.700 0.214 0.000 3.813 457 S HA 0.768 8.063 4.470 4.708 0.000 0.309 457 S C -1.481 173.181 174.600 0.103 0.000 1.136 457 S CA 0.150 58.469 58.200 0.198 0.000 1.190 457 S CB 1.264 64.582 63.200 0.196 0.000 1.582 457 S HN 0.580 nan 8.310 nan 0.000 0.647 458 V N -0.246 119.724 119.914 0.094 0.000 3.204 458 V HA 0.734 7.679 4.120 4.708 0.000 0.298 458 V C -1.646 174.421 176.094 -0.044 0.000 1.328 458 V CA -0.766 61.539 62.300 0.009 0.000 1.035 458 V CB 1.443 33.254 31.823 -0.020 0.000 1.095 458 V HN 0.831 nan 8.190 nan 0.000 0.442 459 I N 2.753 123.274 120.570 -0.082 0.000 2.433 459 I HA 0.511 7.505 4.170 4.708 0.000 0.292 459 I C -0.522 175.513 176.117 -0.137 0.000 1.001 459 I CA -0.746 60.487 61.300 -0.112 0.000 1.119 459 I CB 2.072 40.028 38.000 -0.072 0.000 1.289 459 I HN 0.581 nan 8.210 nan 0.000 0.438 460 I N 6.004 126.446 120.570 -0.213 0.000 2.308 460 I HA 0.178 7.173 4.170 4.708 0.000 0.293 460 I C 1.231 177.344 176.117 -0.006 0.000 1.078 460 I CA 0.120 61.338 61.300 -0.137 0.000 1.292 460 I CB 1.425 39.252 38.000 -0.288 0.000 1.423 460 I HN 0.745 nan 8.210 nan 0.000 0.493 461 A N 4.442 127.269 122.820 0.011 0.000 1.930 461 A HA -0.002 7.142 4.320 4.708 0.000 0.215 461 A C 1.146 178.794 177.584 0.106 0.000 1.176 461 A CA 0.910 52.966 52.037 0.031 0.000 0.632 461 A CB 0.104 19.077 19.000 -0.044 0.000 0.819 461 A HN 0.591 nan 8.150 nan 0.000 0.445 462 S N -0.576 115.208 115.700 0.140 0.000 2.548 462 S HA 0.488 7.783 4.470 4.708 0.000 0.276 462 S C -2.348 172.388 174.600 0.225 0.000 1.129 462 S CA -0.691 57.611 58.200 0.169 0.000 0.931 462 S CB 1.686 64.949 63.200 0.104 0.000 1.068 462 S HN 0.202 nan 8.310 nan 0.000 0.480 463 D N 4.288 124.854 120.400 0.276 0.000 2.389 463 D HA 0.332 7.797 4.640 4.708 0.000 0.256 463 D C -1.172 175.133 176.300 0.009 0.000 1.239 463 D CA -0.220 53.945 54.000 0.275 0.000 0.925 463 D CB 0.721 42.012 40.800 0.818 0.000 1.145 463 D HN 0.573 nan 8.370 nan 0.000 0.542 464 L N 4.099 125.209 121.223 -0.188 0.000 2.277 464 L HA 0.378 7.542 4.340 4.708 0.000 0.284 464 L C -0.351 176.341 176.870 -0.297 0.000 1.028 464 L CA -0.926 53.760 54.840 -0.257 0.000 0.835 464 L CB 1.382 43.342 42.059 -0.165 0.000 1.215 464 L HN 0.230 nan 8.230 nan 0.000 0.425 465 L N 3.380 124.413 121.223 -0.317 0.000 2.309 465 L HA 0.611 7.776 4.340 4.708 0.000 0.282 465 L C -0.245 176.586 176.870 -0.065 0.000 1.036 465 L CA 0.394 55.129 54.840 -0.175 0.000 0.806 465 L CB 1.877 43.873 42.059 -0.105 0.000 1.220 465 L HN 0.376 nan 8.230 nan 0.000 0.429 466 T N 4.790 119.376 114.554 0.054 0.000 2.892 466 T HA 0.495 7.670 4.350 4.708 0.000 0.311 466 T C -0.699 174.132 174.700 0.217 0.000 1.033 466 T CA -0.345 61.812 62.100 0.095 0.000 0.991 466 T CB 1.024 69.934 68.868 0.070 0.000 0.981 466 T HN 0.370 nan 8.240 nan 0.000 0.457 467 V N 5.297 125.347 119.914 0.226 0.000 2.567 467 V HA 0.715 7.659 4.120 4.708 0.000 0.289 467 V C 0.387 176.608 176.094 0.211 0.000 1.049 467 V CA -0.726 61.763 62.300 0.315 0.000 0.969 467 V CB 1.135 33.167 31.823 0.348 0.000 0.995 467 V HN 0.896 nan 8.190 nan 0.000 0.471 468 R N 3.133 123.751 120.500 0.197 0.000 2.781 468 R HA 0.838 8.003 4.340 4.708 0.000 0.269 468 R C -0.563 175.790 176.300 0.088 0.000 1.025 468 R CA -0.761 55.409 56.100 0.117 0.000 0.914 468 R CB 1.610 31.963 30.300 0.088 0.000 1.236 468 R HN 0.729 nan 8.270 nan 0.000 0.465 469 A N 1.488 124.341 122.820 0.056 0.000 2.566 469 A HA 0.017 7.162 4.320 4.708 0.000 0.245 469 A C -0.574 177.026 177.584 0.027 0.000 1.056 469 A CA 0.054 52.119 52.037 0.047 0.000 0.757 469 A CB -0.424 18.588 19.000 0.021 0.000 0.979 469 A HN 0.594 nan 8.150 nan 0.000 0.508 470 Y N 3.395 123.673 120.300 -0.037 0.000 2.702 470 Y HA 0.325 7.703 4.550 4.713 0.000 0.336 470 Y C 0.640 176.491 175.900 -0.082 0.000 1.235 470 Y CA 1.179 59.244 58.100 -0.059 0.000 1.492 470 Y CB 0.418 38.835 38.460 -0.071 0.000 1.308 470 Y HN 0.987 nan 8.280 nan 0.000 0.589 471 S N 2.325 117.251 115.700 -1.290 0.000 2.565 471 S HA 0.322 7.617 4.470 4.708 0.000 0.274 471 S C -0.998 172.958 174.600 -1.074 0.000 1.144 471 S CA -1.206 56.425 58.200 -0.949 0.000 0.849 471 S CB 0.873 63.806 63.200 -0.445 0.000 1.103 471 S HN 0.636 nan 8.310 nan 0.000 0.455 472 T N 2.200 116.326 114.554 -0.714 0.000 2.888 472 T HA 0.450 7.624 4.350 4.708 0.000 0.301 472 T C 0.999 175.286 174.700 -0.688 0.000 1.001 472 T CA 0.456 62.202 62.100 -0.591 0.000 1.147 472 T CB 0.127 68.768 68.868 -0.378 0.000 0.931 472 T HN 1.047 nan 8.240 nan 0.000 0.541 473 G N 1.795 110.010 108.800 -0.975 0.000 2.298 473 G HA2 0.338 7.123 3.960 4.708 0.000 0.263 473 G HA3 0.338 7.123 3.960 4.708 0.000 0.263 473 G C 0.994 175.150 174.900 -1.239 0.000 1.229 473 G CA -0.367 43.651 45.100 -1.804 0.000 0.976 473 G HN 0.970 nan 8.290 nan 0.000 0.459 474 A N 2.481 124.870 122.820 -0.718 0.000 2.276 474 A HA 0.028 7.173 4.320 4.708 0.000 0.205 474 A C 1.532 179.026 177.584 -0.150 0.000 1.234 474 A CA 1.225 53.069 52.037 -0.322 0.000 0.797 474 A CB -0.528 18.378 19.000 -0.157 0.000 0.769 474 A HN 1.077 nan 8.150 nan 0.000 0.491 475 W N -0.576 120.687 121.300 -0.062 0.000 2.993 475 W HA 0.380 7.856 4.660 4.694 0.000 0.290 475 W C 0.273 176.787 176.519 -0.009 0.000 1.203 475 W CA -0.612 56.713 57.345 -0.035 0.000 1.582 475 W CB -0.231 29.212 29.460 -0.029 0.000 1.033 475 W HN -0.052 nan 8.180 nan 0.000 0.594 476 K N 1.984 122.326 120.400 -0.097 0.000 2.552 476 K HA 0.195 7.340 4.320 4.708 0.000 0.276 476 K C 0.646 177.291 176.600 0.075 0.000 0.960 476 K CA 1.504 57.818 56.287 0.045 0.000 0.961 476 K CB 0.045 32.478 32.500 -0.111 0.000 0.902 476 K HN 0.246 nan 8.250 nan 0.000 0.515 477 T N -3.412 111.198 114.554 0.093 0.000 2.671 477 T HA 0.477 7.651 4.350 4.708 0.000 0.300 477 T C 0.596 175.332 174.700 0.060 0.000 1.238 477 T CA -0.418 61.723 62.100 0.069 0.000 1.020 477 T CB 1.258 70.176 68.868 0.084 0.000 1.503 477 T HN 0.396 nan 8.240 nan 0.000 0.497 478 A N 0.948 123.797 122.820 0.048 0.000 2.119 478 A HA 0.299 7.444 4.320 4.708 0.000 0.217 478 A C 1.495 179.112 177.584 0.056 0.000 1.153 478 A CA 0.914 52.977 52.037 0.043 0.000 0.692 478 A CB -1.212 17.807 19.000 0.032 0.000 0.799 478 A HN 1.448 nan 8.150 nan 0.000 0.458 479 S N -0.008 115.732 115.700 0.068 0.000 2.516 479 S HA 0.443 7.738 4.470 4.708 0.000 0.282 479 S C -0.207 174.450 174.600 0.096 0.000 1.286 479 S CA -0.358 57.888 58.200 0.076 0.000 1.066 479 S CB 0.105 63.352 63.200 0.078 0.000 0.884 479 S HN 0.249 nan 8.310 nan 0.000 0.491 480 I N 3.791 124.415 120.570 0.090 0.000 2.256 480 I HA 0.566 7.561 4.170 4.708 0.000 0.294 480 I C 0.483 176.670 176.117 0.117 0.000 1.127 480 I CA 0.231 61.596 61.300 0.109 0.000 1.247 480 I CB -0.422 37.633 38.000 0.091 0.000 1.460 480 I HN 0.986 nan 8.210 nan 0.000 0.511 481 A N 5.614 128.522 122.820 0.147 0.000 2.549 481 A HA 0.462 7.607 4.320 4.708 0.000 0.297 481 A C -0.709 176.978 177.584 0.170 0.000 0.983 481 A CA -0.788 51.334 52.037 0.141 0.000 0.654 481 A CB 0.414 19.474 19.000 0.100 0.000 1.319 481 A HN 0.382 nan 8.150 nan 0.000 0.428 482 I N 1.297 121.960 120.570 0.156 0.000 2.775 482 I HA 0.255 7.250 4.170 4.708 0.000 0.290 482 I C 1.164 177.342 176.117 0.103 0.000 1.203 482 I CA 0.523 61.914 61.300 0.153 0.000 1.433 482 I CB 0.991 39.058 38.000 0.112 0.000 1.354 482 I HN 0.822 nan 8.210 nan 0.000 0.579 483 A N 7.612 130.472 122.820 0.067 0.000 2.343 483 A HA 0.293 7.438 4.320 4.708 0.000 0.305 483 A C -0.068 177.510 177.584 -0.010 0.000 1.308 483 A CA -0.448 51.608 52.037 0.032 0.000 0.949 483 A CB 0.084 19.089 19.000 0.007 0.000 1.148 483 A HN 0.726 nan 8.150 nan 0.000 0.545 484 Q N 0.401 120.212 119.800 0.018 0.000 2.226 484 Q HA 0.724 7.889 4.340 4.708 0.000 0.256 484 Q C -0.560 175.448 176.000 0.015 0.000 0.962 484 Q CA -0.392 55.420 55.803 0.015 0.000 0.887 484 Q CB 2.301 31.053 28.738 0.024 0.000 1.282 484 Q HN 0.904 nan 8.270 nan 0.000 0.449 485 A N 0.503 123.332 122.820 0.016 0.000 2.547 485 A HA 0.826 7.971 4.320 4.708 0.000 0.297 485 A C -1.802 175.796 177.584 0.024 0.000 1.056 485 A CA -0.278 51.770 52.037 0.018 0.000 0.688 485 A CB 1.793 20.802 19.000 0.015 0.000 1.282 485 A HN 0.652 nan 8.150 nan 0.000 0.400 486 A N 0.560 123.395 122.820 0.024 0.000 2.488 486 A HA 0.913 8.058 4.320 4.708 0.000 0.298 486 A C -0.175 177.430 177.584 0.035 0.000 1.044 486 A CA 0.031 52.088 52.037 0.032 0.000 0.693 486 A CB 1.596 20.611 19.000 0.024 0.000 1.272 486 A HN 2.285 nan 8.150 nan 0.000 0.402 487 G N 0.237 109.064 108.800 0.046 0.000 2.563 487 G HA2 0.863 7.648 3.960 4.708 0.000 0.302 487 G HA3 0.863 7.648 3.960 4.708 0.000 0.302 487 G C -0.529 174.409 174.900 0.064 0.000 1.301 487 G CA 0.080 45.205 45.100 0.042 0.000 0.965 487 G HN 2.038 nan 8.290 nan 0.000 0.480 488 S N 0.000 115.733 115.700 0.056 0.000 2.498 488 S HA 0.000 7.295 4.470 4.708 0.000 0.327 488 S CA 0.000 58.242 58.200 0.070 0.000 1.107 488 S CB 0.000 63.268 63.200 0.114 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517