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 1ieg_1_B DATA FIRST_RESID 305 DATA SEQUENCE EQQSQAVAPV YVGGFLARYD QSPDEAELLL PRDVVEHWLX XXXXXXXXXX DATA SEQUENCE VALPLNINHD DTAVVGHVAA MQSVRDGLFC LGCVTSPRFL EIVRRASEKS DATA SEQUENCE ELVSRGPVSP LQPDKVVEFL SGSYAGLSLA SXXXXXXXXX XXXXXXXXTP DATA SEQUENCE FKAVALCSVG RRRGTLAVYG RDPEWVTQRF PDLTAADRDG LRAQWQRCGS DATA SEQUENCE TAVDASGDPF RSDSYGLLGN SVDALYIRER LPKLRYDKQL VGVTEXESYV DATA SEQUENCE KA 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.584 176.600 -0.027 0.000 1.382 305 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 305 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 306 Q N 1.270 121.052 119.800 -0.030 0.000 2.089 306 Q HA -0.104 4.236 4.340 -0.000 0.000 0.195 306 Q C 2.013 177.986 176.000 -0.045 0.000 0.963 306 Q CA 2.080 57.862 55.803 -0.036 0.000 0.834 306 Q CB 0.004 28.721 28.738 -0.034 0.000 0.906 306 Q HN 0.482 nan 8.270 nan 0.000 0.452 307 Q N -0.510 119.261 119.800 -0.048 0.000 2.439 307 Q HA -0.063 4.277 4.340 -0.000 0.000 0.211 307 Q C 1.855 177.819 176.000 -0.059 0.000 0.978 307 Q CA 1.525 57.292 55.803 -0.059 0.000 0.897 307 Q CB -0.215 28.487 28.738 -0.059 0.000 0.956 307 Q HN 0.120 nan 8.270 nan 0.000 0.483 308 S N 0.677 116.349 115.700 -0.046 0.000 2.371 308 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 308 S C 1.936 176.510 174.600 -0.044 0.000 1.029 308 S CA 1.157 59.333 58.200 -0.041 0.000 0.978 308 S CB -0.066 63.116 63.200 -0.029 0.000 0.833 308 S HN 0.587 nan 8.310 nan 0.000 0.466 309 Q N 0.573 120.346 119.800 -0.044 0.000 2.170 309 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 309 Q C 2.492 178.454 176.000 -0.063 0.000 0.976 309 Q CA 1.323 57.098 55.803 -0.047 0.000 0.858 309 Q CB -0.413 28.297 28.738 -0.046 0.000 0.907 309 Q HN 0.689 nan 8.270 nan 0.000 0.433 310 A N 1.202 123.977 122.820 -0.075 0.000 1.908 310 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 310 A C 2.161 179.683 177.584 -0.103 0.000 1.181 310 A CA 1.752 53.730 52.037 -0.098 0.000 0.627 310 A CB -0.664 18.272 19.000 -0.107 0.000 0.818 310 A HN 0.321 nan 8.150 nan 0.000 0.445 311 V N -3.170 116.690 119.914 -0.089 0.000 3.499 311 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 311 V C 0.947 177.004 176.094 -0.062 0.000 1.319 311 V CA -0.356 61.891 62.300 -0.088 0.000 1.194 311 V CB -1.810 29.962 31.823 -0.083 0.000 1.072 311 V HN 0.576 nan 8.190 nan 0.000 0.426 312 A N 1.156 123.945 122.820 -0.053 0.000 2.310 312 A HA 0.659 4.979 4.320 -0.000 0.000 0.260 312 A C -2.067 175.493 177.584 -0.039 0.000 1.112 312 A CA -1.194 50.824 52.037 -0.031 0.000 0.804 312 A CB -0.467 18.523 19.000 -0.017 0.000 1.081 312 A HN 0.441 nan 8.150 nan 0.000 0.499 313 P HA 0.327 nan 4.420 nan 0.000 0.270 313 P C -1.099 176.138 177.300 -0.104 0.000 1.223 313 P CA -0.038 62.999 63.100 -0.104 0.000 0.785 313 P CB 0.599 32.211 31.700 -0.146 0.000 0.923 314 V N 2.863 122.675 119.914 -0.170 0.000 2.483 314 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 314 V C -0.706 175.299 176.094 -0.148 0.000 1.027 314 V CA -0.530 61.741 62.300 -0.048 0.000 0.855 314 V CB 0.836 32.687 31.823 0.045 0.000 0.995 314 V HN 0.390 nan 8.190 nan 0.000 0.424 315 Y N 3.124 123.440 120.300 0.028 0.000 2.320 315 Y HA 0.693 5.243 4.550 -0.000 0.000 0.324 315 Y C 0.259 176.160 175.900 0.001 0.000 1.190 315 Y CA -0.516 57.566 58.100 -0.030 0.000 1.215 315 Y CB 1.847 40.246 38.460 -0.101 0.000 1.221 315 Y HN 0.426 nan 8.280 nan 0.000 0.486 316 V N 1.788 121.708 119.914 0.011 0.000 2.760 316 V HA 0.943 5.063 4.120 -0.000 0.000 0.309 316 V C -0.615 175.360 176.094 -0.198 0.000 1.077 316 V CA -0.225 61.945 62.300 -0.216 0.000 0.910 316 V CB 1.748 33.284 31.823 -0.477 0.000 1.008 316 V HN 0.884 nan 8.190 nan 0.000 0.424 317 G N 2.831 111.521 108.800 -0.184 0.000 2.642 317 G HA2 0.923 4.883 3.960 -0.000 0.000 0.293 317 G HA3 0.923 4.883 3.960 -0.000 0.000 0.293 317 G C -0.385 174.261 174.900 -0.422 0.000 1.341 317 G CA -0.275 44.629 45.100 -0.327 0.000 0.916 317 G HN 1.704 nan 8.290 nan 0.000 0.474 318 G N -1.269 106.790 108.800 -1.235 0.000 2.321 318 G HA2 0.459 4.419 3.960 -0.000 0.000 0.298 318 G HA3 0.459 4.419 3.960 -0.000 0.000 0.298 318 G C -1.512 172.705 174.900 -1.137 0.000 1.385 318 G CA -0.984 43.572 45.100 -0.907 0.000 0.856 318 G HN 0.537 nan 8.290 nan 0.000 0.584 319 F N 0.225 119.908 119.950 -0.445 0.000 2.399 319 F HA 0.476 5.003 4.527 -0.000 0.000 0.342 319 F C 1.732 177.406 175.800 -0.210 0.000 1.106 319 F CA -0.420 57.415 58.000 -0.275 0.000 1.196 319 F CB 1.406 40.346 39.000 -0.100 0.000 1.163 319 F HN 0.243 nan 8.300 nan 0.000 0.547 320 L N 2.217 123.414 121.223 -0.042 0.000 2.477 320 L HA 0.397 4.737 4.340 -0.000 0.000 0.220 320 L C 0.502 177.410 176.870 0.063 0.000 1.106 320 L CA 0.153 54.984 54.840 -0.015 0.000 0.851 320 L CB -0.124 41.902 42.059 -0.055 0.000 0.994 320 L HN 0.676 nan 8.230 nan 0.000 0.462 321 A N -0.189 122.679 122.820 0.079 0.000 2.594 321 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 321 A C -1.113 176.445 177.584 -0.043 0.000 1.061 321 A CA -0.650 51.420 52.037 0.055 0.000 0.689 321 A CB 1.388 20.443 19.000 0.091 0.000 1.280 321 A HN -0.048 nan 8.150 nan 0.000 0.406 322 R N 1.705 122.164 120.500 -0.067 0.000 2.310 322 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 322 R C -0.393 175.880 176.300 -0.045 0.000 0.955 322 R CA -0.438 55.553 56.100 -0.182 0.000 0.830 322 R CB 0.727 30.936 30.300 -0.150 0.000 1.154 322 R HN 0.818 nan 8.270 nan 0.000 0.458 323 Y N 1.141 121.445 120.300 0.006 0.000 2.421 323 Y HA -0.168 4.382 4.550 -0.000 0.000 0.292 323 Y C 1.737 177.635 175.900 -0.003 0.000 1.136 323 Y CA 0.865 58.970 58.100 0.009 0.000 1.255 323 Y CB -0.124 38.345 38.460 0.015 0.000 0.991 323 Y HN 0.544 nan 8.280 nan 0.000 0.552 324 D N -1.024 119.438 120.400 0.103 0.000 2.349 324 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 324 D C 0.095 176.427 176.300 0.052 0.000 1.016 324 D CA 0.285 54.319 54.000 0.058 0.000 0.870 324 D CB 0.015 40.819 40.800 0.008 0.000 0.917 324 D HN 0.222 nan 8.370 nan 0.000 0.524 325 Q N 0.939 120.775 119.800 0.059 0.000 2.314 325 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 325 Q C -0.728 175.313 176.000 0.068 0.000 0.951 325 Q CA -0.282 55.562 55.803 0.069 0.000 0.909 325 Q CB 2.102 30.885 28.738 0.076 0.000 1.236 325 Q HN -0.007 nan 8.270 nan 0.000 0.444 326 S N 4.882 120.615 115.700 0.055 0.000 2.399 326 S HA 0.390 4.860 4.470 -0.000 0.000 0.301 326 S C -2.026 172.596 174.600 0.037 0.000 1.093 326 S CA -1.152 57.075 58.200 0.044 0.000 1.077 326 S CB 0.295 63.515 63.200 0.033 0.000 0.980 326 S HN 0.302 nan 8.310 nan 0.000 0.494 327 P HA 0.254 nan 4.420 nan 0.000 0.275 327 P C 0.049 177.363 177.300 0.025 0.000 1.227 327 P CA -0.306 62.815 63.100 0.035 0.000 0.781 327 P CB 0.796 32.524 31.700 0.047 0.000 0.906 328 D N 0.944 121.353 120.400 0.016 0.000 2.178 328 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 328 D C 0.181 176.491 176.300 0.017 0.000 0.974 328 D CA 1.305 55.312 54.000 0.012 0.000 0.841 328 D CB 0.445 41.247 40.800 0.004 0.000 0.953 328 D HN 0.566 nan 8.370 nan 0.000 0.478 329 E N -0.041 120.172 120.200 0.022 0.000 2.174 329 E HA 0.401 4.751 4.350 -0.000 0.000 0.282 329 E C 0.524 177.143 176.600 0.031 0.000 0.992 329 E CA -0.470 55.946 56.400 0.025 0.000 0.803 329 E CB 1.880 31.596 29.700 0.027 0.000 1.090 329 E HN -0.059 nan 8.360 nan 0.000 0.396 330 A N 3.995 126.832 122.820 0.029 0.000 1.978 330 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 330 A C 1.895 179.504 177.584 0.041 0.000 1.170 330 A CA 1.818 53.874 52.037 0.032 0.000 0.636 330 A CB -0.545 18.471 19.000 0.027 0.000 0.810 330 A HN 0.825 nan 8.150 nan 0.000 0.448 331 E N -0.032 120.192 120.200 0.041 0.000 2.333 331 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 331 E C 1.398 178.035 176.600 0.062 0.000 1.007 331 E CA 1.001 57.431 56.400 0.049 0.000 0.845 331 E CB -0.362 29.360 29.700 0.038 0.000 0.766 331 E HN 0.616 nan 8.360 nan 0.000 0.507 332 L N 0.903 122.162 121.223 0.060 0.000 2.592 332 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 332 L C 0.815 177.733 176.870 0.080 0.000 1.127 332 L CA -0.344 54.540 54.840 0.073 0.000 0.884 332 L CB 0.033 42.132 42.059 0.066 0.000 1.065 332 L HN 0.143 nan 8.230 nan 0.000 0.457 333 L N 1.545 122.808 121.223 0.068 0.000 2.490 333 L HA -0.000 4.340 4.340 -0.000 0.000 0.274 333 L C -0.340 176.569 176.870 0.065 0.000 1.201 333 L CA 0.259 55.135 54.840 0.061 0.000 0.869 333 L CB 0.709 42.792 42.059 0.041 0.000 1.123 333 L HN 0.047 nan 8.230 nan 0.000 0.484 334 L N 6.414 127.678 121.223 0.069 0.000 2.490 334 L HA 0.458 4.798 4.340 -0.000 0.000 0.261 334 L C -2.484 174.429 176.870 0.072 0.000 1.232 334 L CA -1.053 53.821 54.840 0.057 0.000 0.892 334 L CB 0.934 43.075 42.059 0.136 0.000 1.085 334 L HN 0.255 nan 8.230 nan 0.000 0.491 335 P HA 0.285 nan 4.420 nan 0.000 0.272 335 P C 0.549 177.691 177.300 -0.264 0.000 1.223 335 P CA -0.322 62.703 63.100 -0.124 0.000 0.784 335 P CB 0.834 32.454 31.700 -0.134 0.000 0.923 336 R N 2.564 122.702 120.500 -0.603 0.000 2.096 336 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 336 R C 1.489 177.587 176.300 -0.337 0.000 1.139 336 R CA 2.311 57.927 56.100 -0.806 0.000 0.952 336 R CB -0.589 29.072 30.300 -1.066 0.000 0.854 336 R HN 0.626 nan 8.270 nan 0.000 0.436 337 D N -0.245 119.996 120.400 -0.265 0.000 2.149 337 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 337 D C 1.875 178.069 176.300 -0.177 0.000 0.990 337 D CA 1.244 55.140 54.000 -0.172 0.000 0.839 337 D CB -0.422 40.292 40.800 -0.144 0.000 0.948 337 D HN 0.235 nan 8.370 nan 0.000 0.460 338 V N 1.024 120.771 119.914 -0.278 0.000 2.307 338 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 338 V C 3.014 178.730 176.094 -0.630 0.000 1.045 338 V CA 1.180 63.165 62.300 -0.525 0.000 1.024 338 V CB -0.435 30.976 31.823 -0.686 0.000 0.651 338 V HN 0.094 nan 8.190 nan 0.000 0.449 339 V N 0.206 119.925 119.914 -0.324 0.000 2.332 339 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 339 V C 2.452 178.628 176.094 0.136 0.000 1.055 339 V CA 2.281 64.588 62.300 0.012 0.000 1.038 339 V CB -0.742 31.217 31.823 0.228 0.000 0.651 339 V HN 0.645 nan 8.190 nan 0.000 0.450 340 E N -0.858 119.381 120.200 0.066 0.000 2.051 340 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 340 E C 2.159 178.868 176.600 0.182 0.000 0.991 340 E CA 1.525 57.995 56.400 0.117 0.000 0.799 340 E CB -0.350 29.383 29.700 0.054 0.000 0.748 340 E HN 0.779 nan 8.360 nan 0.000 0.449 341 H N -0.331 118.744 119.070 0.009 0.000 2.267 341 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 341 H C 1.791 177.264 175.328 0.240 0.000 1.080 341 H CA 1.551 57.648 56.048 0.081 0.000 1.278 341 H CB 0.022 29.805 29.762 0.034 0.000 1.365 341 H HN 0.219 nan 8.280 nan 0.000 0.489 342 W N 0.770 122.019 121.300 -0.084 0.000 2.338 342 W HA -0.069 4.591 4.660 -0.000 0.000 0.304 342 W C 1.374 177.915 176.519 0.037 0.000 1.212 342 W CA -0.071 57.133 57.345 -0.235 0.000 1.264 342 W CB -1.207 27.956 29.460 -0.497 0.000 1.142 342 W HN 0.137 nan 8.180 nan 0.000 0.512 356 A N 2.086 124.927 122.820 0.035 0.000 2.450 356 A HA 0.711 5.031 4.320 -0.000 0.000 0.255 356 A C 0.247 177.875 177.584 0.075 0.000 1.096 356 A CA -0.205 51.873 52.037 0.068 0.000 0.778 356 A CB 0.215 19.260 19.000 0.074 0.000 1.031 356 A HN 0.682 nan 8.150 nan 0.000 0.494 357 L N 4.433 125.702 121.223 0.078 0.000 2.461 357 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 357 L C -1.660 175.249 176.870 0.065 0.000 1.197 357 L CA -1.438 53.441 54.840 0.065 0.000 0.836 357 L CB 0.361 42.452 42.059 0.054 0.000 1.105 357 L HN 0.545 nan 8.230 nan 0.000 0.477 358 P HA 0.138 nan 4.420 nan 0.000 0.274 358 P C -1.051 176.245 177.300 -0.007 0.000 1.237 358 P CA -0.511 62.609 63.100 0.033 0.000 0.793 358 P CB 1.535 33.248 31.700 0.021 0.000 0.977 359 L N 3.073 124.272 121.223 -0.040 0.000 2.319 359 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 359 L C -0.313 176.476 176.870 -0.136 0.000 1.005 359 L CA -0.260 54.519 54.840 -0.102 0.000 0.828 359 L CB 0.543 42.520 42.059 -0.136 0.000 1.227 359 L HN 0.467 nan 8.230 nan 0.000 0.415 360 N N 4.500 123.102 118.700 -0.163 0.000 2.701 360 N HA 0.566 5.306 4.740 -0.000 0.000 0.290 360 N C -1.318 174.029 175.510 -0.273 0.000 1.338 360 N CA -0.810 52.127 53.050 -0.189 0.000 0.799 360 N CB 1.052 39.468 38.487 -0.119 0.000 1.491 360 N HN 0.238 nan 8.380 nan 0.000 0.540 361 I N 1.261 121.670 120.570 -0.268 0.000 2.304 361 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 361 I C 0.520 176.530 176.117 -0.177 0.000 1.018 361 I CA -0.059 61.052 61.300 -0.315 0.000 1.260 361 I CB -0.213 37.597 38.000 -0.318 0.000 1.390 361 I HN 0.743 nan 8.210 nan 0.000 0.475 362 N N 6.480 125.070 118.700 -0.183 0.000 2.716 362 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 362 N C 0.293 175.793 175.510 -0.016 0.000 1.033 362 N CA 0.776 53.772 53.050 -0.089 0.000 0.727 362 N CB -0.658 37.858 38.487 0.047 0.000 0.950 362 N HN 0.730 nan 8.380 nan 0.000 0.541 363 H N -2.530 116.533 119.070 -0.011 0.000 2.958 363 H HA -0.188 4.368 4.556 0.000 0.000 0.274 363 H C -0.158 175.162 175.328 -0.012 0.000 1.184 363 H CA 1.364 57.408 56.048 -0.006 0.000 1.143 363 H CB -1.283 28.486 29.762 0.011 0.000 1.297 363 H HN 0.460 nan 8.280 nan 0.000 0.356 364 D N 1.159 121.579 120.400 0.035 0.000 2.359 364 D HA 0.091 4.731 4.640 -0.000 0.000 0.230 364 D C 0.951 177.236 176.300 -0.025 0.000 1.118 364 D CA -0.375 53.630 54.000 0.009 0.000 0.844 364 D CB 0.600 41.396 40.800 -0.007 0.000 1.059 364 D HN 0.032 nan 8.370 nan 0.000 0.493 365 D N 1.787 122.179 120.400 -0.014 0.000 2.265 365 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 365 D C 1.601 177.862 176.300 -0.066 0.000 0.977 365 D CA 1.150 55.133 54.000 -0.028 0.000 0.871 365 D CB 0.131 40.922 40.800 -0.016 0.000 0.925 365 D HN 0.554 nan 8.370 nan 0.000 0.485 366 T N -2.739 111.756 114.554 -0.098 0.000 3.107 366 T HA 0.371 4.721 4.350 -0.000 0.000 0.249 366 T C 1.009 175.519 174.700 -0.317 0.000 1.096 366 T CA 0.042 62.039 62.100 -0.172 0.000 1.012 366 T CB 0.370 69.144 68.868 -0.157 0.000 0.977 366 T HN 0.025 nan 8.240 nan 0.000 0.527 367 A N 1.172 123.860 122.820 -0.219 0.000 2.985 367 A HA 0.657 4.977 4.320 -0.000 0.000 0.303 367 A C 0.083 177.660 177.584 -0.012 0.000 1.048 367 A CA -0.523 51.396 52.037 -0.197 0.000 1.016 367 A CB 0.076 19.034 19.000 -0.070 0.000 1.118 367 A HN 0.352 nan 8.150 nan 0.000 0.529 368 V N 1.290 121.207 119.914 0.005 0.000 2.508 368 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 368 V C 1.388 177.527 176.094 0.076 0.000 1.041 368 V CA 0.685 62.992 62.300 0.011 0.000 1.016 368 V CB 1.211 33.040 31.823 0.010 0.000 0.984 368 V HN 0.691 nan 8.190 nan 0.000 0.478 369 V N 1.775 121.622 119.914 -0.112 0.000 3.556 369 V HA 0.814 4.934 4.120 -0.000 0.000 0.287 369 V C 0.624 176.649 176.094 -0.116 0.000 1.422 369 V CA 0.904 63.069 62.300 -0.225 0.000 1.038 369 V CB 0.019 31.391 31.823 -0.752 0.000 0.850 369 V HN 1.023 nan 8.190 nan 0.000 0.437 370 G N 0.297 109.053 108.800 -0.073 0.000 2.393 370 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 370 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 370 G C -1.274 173.640 174.900 0.024 0.000 1.221 370 G CA -0.054 45.028 45.100 -0.031 0.000 0.912 370 G HN 0.955 nan 8.290 nan 0.000 0.483 371 H N -1.618 117.417 119.070 -0.057 0.000 2.949 371 H HA 0.731 5.287 4.556 -0.000 0.000 0.356 371 H C -1.389 173.917 175.328 -0.037 0.000 1.212 371 H CA -0.861 55.165 56.048 -0.036 0.000 1.136 371 H CB 1.335 31.091 29.762 -0.011 0.000 1.869 371 H HN 0.499 nan 8.280 nan 0.000 0.556 372 V N 1.384 121.318 119.914 0.035 0.000 2.432 372 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 372 V C 1.226 177.395 176.094 0.125 0.000 1.046 372 V CA 0.374 62.664 62.300 -0.016 0.000 0.945 372 V CB 0.566 32.378 31.823 -0.018 0.000 0.992 372 V HN 0.993 nan 8.190 nan 0.000 0.471 373 A N 4.196 127.067 122.820 0.087 0.000 2.095 373 A HA 0.748 5.068 4.320 -0.000 0.000 0.212 373 A C 0.929 178.650 177.584 0.229 0.000 1.162 373 A CA 0.838 53.021 52.037 0.245 0.000 0.753 373 A CB 0.175 19.343 19.000 0.280 0.000 0.840 373 A HN 1.247 nan 8.150 nan 0.000 0.468 374 A N -1.126 121.780 122.820 0.143 0.000 2.594 374 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 374 A C -1.088 176.514 177.584 0.030 0.000 1.061 374 A CA -0.364 51.750 52.037 0.129 0.000 0.689 374 A CB 0.743 19.891 19.000 0.248 0.000 1.280 374 A HN 0.161 nan 8.150 nan 0.000 0.406 375 M N 1.133 120.737 119.600 0.006 0.000 2.324 375 M HA 0.545 5.025 4.480 -0.000 0.000 0.288 375 M C -1.008 175.284 176.300 -0.014 0.000 1.097 375 M CA -0.202 55.058 55.300 -0.067 0.000 0.928 375 M CB 2.612 35.108 32.600 -0.174 0.000 1.648 375 M HN 0.851 nan 8.290 nan 0.000 0.460 376 Q N 1.307 121.106 119.800 -0.002 0.000 2.295 376 Q HA 0.389 4.729 4.340 -0.000 0.000 0.268 376 Q C -1.548 174.486 176.000 0.056 0.000 1.010 376 Q CA -0.322 55.502 55.803 0.034 0.000 0.856 376 Q CB 2.522 31.280 28.738 0.034 0.000 1.349 376 Q HN 0.684 nan 8.270 nan 0.000 0.412 377 S N 3.036 118.799 115.700 0.104 0.000 2.448 377 S HA 0.540 5.010 4.470 -0.000 0.000 0.279 377 S C -0.118 174.585 174.600 0.173 0.000 1.195 377 S CA -0.317 57.997 58.200 0.190 0.000 1.051 377 S CB -0.136 63.215 63.200 0.250 0.000 0.948 377 S HN 0.486 nan 8.310 nan 0.000 0.493 378 V N 4.066 124.088 119.914 0.179 0.000 3.284 378 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 378 V C 1.648 177.879 176.094 0.228 0.000 1.190 378 V CA -0.969 61.422 62.300 0.151 0.000 1.038 378 V CB 0.930 32.802 31.823 0.082 0.000 1.198 378 V HN 0.871 nan 8.190 nan 0.000 0.465 379 R N -0.268 120.332 120.500 0.166 0.000 2.113 379 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 379 R C 1.368 177.793 176.300 0.209 0.000 1.142 379 R CA 2.656 58.857 56.100 0.168 0.000 0.953 379 R CB -0.291 30.066 30.300 0.095 0.000 0.860 379 R HN 0.919 nan 8.270 nan 0.000 0.438 380 D N -1.012 119.461 120.400 0.121 0.000 2.339 380 D HA 0.184 4.824 4.640 -0.000 0.000 0.217 380 D C 0.665 176.803 176.300 -0.270 0.000 1.050 380 D CA 0.942 54.925 54.000 -0.029 0.000 0.856 380 D CB 1.161 41.862 40.800 -0.165 0.000 0.922 380 D HN 0.497 nan 8.370 nan 0.000 0.518 381 G N 0.475 109.053 108.800 -0.370 0.000 2.351 381 G HA2 0.177 4.137 3.960 -0.000 0.000 0.279 381 G HA3 0.177 4.137 3.960 -0.000 0.000 0.279 381 G C -2.096 172.577 174.900 -0.380 0.000 1.297 381 G CA -0.957 43.524 45.100 -1.031 0.000 0.886 381 G HN 0.073 nan 8.290 nan 0.000 0.493 382 L N 0.832 121.936 121.223 -0.199 0.000 2.255 382 L HA 0.839 5.179 4.340 -0.000 0.000 0.289 382 L C -0.900 175.913 176.870 -0.096 0.000 1.046 382 L CA -0.972 53.852 54.840 -0.027 0.000 0.816 382 L CB 0.504 42.576 42.059 0.022 0.000 1.197 382 L HN 0.528 nan 8.230 nan 0.000 0.427 383 F N 5.984 125.698 119.950 -0.393 0.000 2.450 383 F HA 0.671 5.198 4.527 -0.000 0.000 0.332 383 F C -0.000 175.550 175.800 -0.417 0.000 1.093 383 F CA -0.440 57.148 58.000 -0.686 0.000 1.003 383 F CB 1.133 39.549 39.000 -0.974 0.000 1.151 383 F HN 0.800 nan 8.300 nan 0.000 0.474 384 C N 7.021 125.766 119.300 -0.925 0.000 2.994 384 C HA 0.828 5.288 4.460 -0.000 0.000 0.304 384 C C -2.023 172.616 174.990 -0.584 0.000 1.273 384 C CA -0.995 57.719 59.018 -0.508 0.000 1.537 384 C CB 1.427 28.938 27.740 -0.381 0.000 2.001 384 C HN 0.916 nan 8.230 nan 0.000 0.471 385 L N 2.817 123.907 121.223 -0.222 0.000 2.409 385 L HA 0.790 5.130 4.340 -0.000 0.000 0.272 385 L C 0.096 176.905 176.870 -0.102 0.000 0.980 385 L CA 0.467 55.230 54.840 -0.129 0.000 0.826 385 L CB 1.168 43.258 42.059 0.052 0.000 1.268 385 L HN 1.264 nan 8.230 nan 0.000 0.407 386 G N 2.730 111.444 108.800 -0.144 0.000 2.568 386 G HA2 0.574 4.534 3.960 -0.000 0.000 0.313 386 G HA3 0.574 4.534 3.960 -0.000 0.000 0.313 386 G C -1.493 173.260 174.900 -0.245 0.000 1.227 386 G CA -0.425 44.560 45.100 -0.193 0.000 0.979 386 G HN 0.671 nan 8.290 nan 0.000 0.486 387 C N 1.099 120.123 119.300 -0.459 0.000 2.381 387 C HA 0.600 5.060 4.460 -0.000 0.000 0.328 387 C C -0.309 174.410 174.990 -0.452 0.000 1.190 387 C CA -0.501 58.139 59.018 -0.630 0.000 1.369 387 C CB 0.061 27.334 27.740 -0.780 0.000 2.029 387 C HN 0.518 nan 8.230 nan 0.000 0.448 388 V N 6.979 126.712 119.914 -0.303 0.000 2.408 388 V HA 0.344 4.464 4.120 -0.000 0.000 0.267 388 V C 1.370 177.392 176.094 -0.120 0.000 1.047 388 V CA 0.810 63.030 62.300 -0.133 0.000 0.937 388 V CB 1.142 32.983 31.823 0.031 0.000 0.999 388 V HN 1.021 nan 8.190 nan 0.000 0.472 389 T N -0.144 114.372 114.554 -0.064 0.000 2.955 389 T HA 0.073 4.423 4.350 -0.000 0.000 0.251 389 T C 1.095 175.800 174.700 0.009 0.000 1.002 389 T CA 0.484 62.569 62.100 -0.025 0.000 0.970 389 T CB 0.201 69.081 68.868 0.020 0.000 1.091 389 T HN 0.525 nan 8.240 nan 0.000 0.495 390 S N 3.549 119.263 115.700 0.024 0.000 2.811 390 S HA 0.109 4.579 4.470 -0.000 0.000 0.325 390 S C -1.440 173.166 174.600 0.010 0.000 1.224 390 S CA -0.879 57.340 58.200 0.033 0.000 1.125 390 S CB 0.580 63.789 63.200 0.015 0.000 0.867 390 S HN 0.148 nan 8.310 nan 0.000 0.512 391 P HA -0.054 nan 4.420 nan 0.000 0.216 391 P C 1.366 178.639 177.300 -0.045 0.000 1.153 391 P CA 1.104 64.192 63.100 -0.019 0.000 0.848 391 P CB 0.137 31.837 31.700 0.000 0.000 0.787 392 R N -1.806 118.685 120.500 -0.014 0.000 2.066 392 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 392 R C 2.242 178.438 176.300 -0.174 0.000 1.131 392 R CA 1.287 57.377 56.100 -0.017 0.000 0.955 392 R CB -1.071 29.319 30.300 0.150 0.000 0.851 392 R HN 0.173 nan 8.270 nan 0.000 0.432 393 F N 1.094 120.698 119.950 -0.576 0.000 2.134 393 F HA -0.167 4.360 4.527 0.000 0.000 0.299 393 F C 1.750 177.322 175.800 -0.380 0.000 1.097 393 F CA 1.221 58.743 58.000 -0.796 0.000 1.264 393 F CB -0.204 38.184 39.000 -1.021 0.000 1.001 393 F HN -0.100 nan 8.300 nan 0.000 0.479 394 L N 0.641 121.655 121.223 -0.350 0.000 2.083 394 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 394 L C 2.378 179.049 176.870 -0.332 0.000 1.083 394 L CA 1.913 56.538 54.840 -0.358 0.000 0.752 394 L CB -1.398 40.563 42.059 -0.163 0.000 0.899 394 L HN 0.263 nan 8.230 nan 0.000 0.433 395 E N -0.206 119.843 120.200 -0.251 0.000 2.107 395 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 395 E C 2.224 178.672 176.600 -0.254 0.000 0.982 395 E CA 1.141 57.417 56.400 -0.206 0.000 0.809 395 E CB -0.196 29.426 29.700 -0.130 0.000 0.756 395 E HN 0.470 nan 8.360 nan 0.000 0.459 396 I N -0.293 120.102 120.570 -0.292 0.000 2.179 396 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 396 I C 2.222 178.087 176.117 -0.419 0.000 1.088 396 I CA 0.913 62.037 61.300 -0.293 0.000 1.357 396 I CB -0.284 37.577 38.000 -0.232 0.000 1.051 396 I HN 0.044 nan 8.210 nan 0.000 0.409 397 V N 0.858 120.432 119.914 -0.566 0.000 2.332 397 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 397 V C 2.647 178.391 176.094 -0.582 0.000 1.055 397 V CA 2.025 63.937 62.300 -0.647 0.000 1.038 397 V CB -0.809 30.628 31.823 -0.643 0.000 0.651 397 V HN 0.423 nan 8.190 nan 0.000 0.450 398 R N -0.003 120.252 120.500 -0.409 0.000 2.083 398 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 398 R C 2.564 178.679 176.300 -0.308 0.000 1.137 398 R CA 1.905 57.820 56.100 -0.309 0.000 0.951 398 R CB -0.212 29.953 30.300 -0.225 0.000 0.851 398 R HN 0.439 nan 8.270 nan 0.000 0.434 399 R N -0.222 120.101 120.500 -0.295 0.000 2.081 399 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 399 R C 2.367 178.484 176.300 -0.306 0.000 1.131 399 R CA 1.508 57.458 56.100 -0.250 0.000 0.960 399 R CB -0.376 29.800 30.300 -0.207 0.000 0.856 399 R HN 0.289 nan 8.270 nan 0.000 0.436 400 A N 1.063 123.610 122.820 -0.456 0.000 1.933 400 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 400 A C 2.195 179.437 177.584 -0.571 0.000 1.175 400 A CA 1.819 53.526 52.037 -0.551 0.000 0.628 400 A CB -0.604 17.889 19.000 -0.845 0.000 0.814 400 A HN 0.451 nan 8.150 nan 0.000 0.444 401 S N 0.043 115.340 115.700 -0.672 0.000 2.442 401 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 401 S C 1.352 175.856 174.600 -0.160 0.000 1.007 401 S CA 1.323 59.316 58.200 -0.346 0.000 0.965 401 S CB -0.384 62.660 63.200 -0.260 0.000 0.773 401 S HN 0.600 nan 8.310 nan 0.000 0.504 402 E N 0.973 121.067 120.200 -0.177 0.000 2.427 402 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 402 E C 0.698 177.249 176.600 -0.082 0.000 1.028 402 E CA 0.522 56.856 56.400 -0.111 0.000 0.864 402 E CB 0.008 29.640 29.700 -0.113 0.000 0.813 402 E HN 0.494 nan 8.360 nan 0.000 0.514 403 K N 0.817 121.162 120.400 -0.093 0.000 2.593 403 K HA 0.162 4.482 4.320 -0.000 0.000 0.208 403 K C 0.049 176.639 176.600 -0.017 0.000 1.051 403 K CA -0.087 56.167 56.287 -0.056 0.000 1.111 403 K CB 0.971 33.430 32.500 -0.068 0.000 0.849 403 K HN -0.141 nan 8.250 nan 0.000 0.479 404 S N 1.036 116.738 115.700 0.003 0.000 2.456 404 S HA 0.214 4.684 4.470 -0.000 0.000 0.316 404 S C 0.905 175.522 174.600 0.028 0.000 1.089 404 S CA -0.484 57.747 58.200 0.051 0.000 1.101 404 S CB 1.155 64.441 63.200 0.143 0.000 0.995 404 S HN 0.075 nan 8.310 nan 0.000 0.468 405 E N 3.240 123.452 120.200 0.019 0.000 2.106 405 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 405 E C 1.730 178.337 176.600 0.011 0.000 0.984 405 E CA 0.732 57.138 56.400 0.009 0.000 0.806 405 E CB -0.205 29.497 29.700 0.004 0.000 0.750 405 E HN 0.693 nan 8.360 nan 0.000 0.458 406 L N 0.881 122.112 121.223 0.013 0.000 2.012 406 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 406 L C 2.319 179.201 176.870 0.021 0.000 1.073 406 L CA 1.365 56.210 54.840 0.008 0.000 0.748 406 L CB -0.462 41.591 42.059 -0.011 0.000 0.891 406 L HN -0.114 nan 8.230 nan 0.000 0.431 407 V N -0.977 118.959 119.914 0.037 0.000 2.407 407 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 407 V C 2.569 178.678 176.094 0.025 0.000 1.055 407 V CA 1.781 64.106 62.300 0.042 0.000 1.049 407 V CB -0.635 31.225 31.823 0.062 0.000 0.662 407 V HN 0.502 nan 8.190 nan 0.000 0.455 408 S N -0.472 115.237 115.700 0.016 0.000 2.382 408 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 408 S C 2.057 176.663 174.600 0.010 0.000 1.027 408 S CA 1.302 59.507 58.200 0.007 0.000 0.991 408 S CB -0.325 62.876 63.200 0.001 0.000 0.823 408 S HN 0.533 nan 8.310 nan 0.000 0.469 409 R N 0.762 121.270 120.500 0.013 0.000 2.193 409 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 409 R C 1.341 177.654 176.300 0.021 0.000 1.110 409 R CA 0.486 56.593 56.100 0.013 0.000 0.988 409 R CB -0.436 29.871 30.300 0.011 0.000 0.871 409 R HN 0.457 nan 8.270 nan 0.000 0.458 410 G N 0.842 109.661 108.800 0.032 0.000 2.828 410 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.463 410 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.463 410 G C -2.581 172.357 174.900 0.064 0.000 1.394 410 G CA -0.641 44.489 45.100 0.050 0.000 0.862 410 G HN 0.106 nan 8.290 nan 0.000 0.540 411 P HA 0.517 nan 4.420 nan 0.000 0.281 411 P C 0.581 177.883 177.300 0.003 0.000 1.281 411 P CA 0.159 63.299 63.100 0.067 0.000 0.811 411 P CB 0.895 32.656 31.700 0.102 0.000 1.154 412 V N -1.841 118.052 119.914 -0.036 0.000 2.529 412 V HA 0.059 4.179 4.120 -0.000 0.000 0.292 412 V C 1.913 177.982 176.094 -0.042 0.000 1.028 412 V CA 0.605 62.883 62.300 -0.036 0.000 1.074 412 V CB -0.700 31.096 31.823 -0.045 0.000 0.958 412 V HN 0.904 nan 8.190 nan 0.000 0.481 413 S N 5.581 121.267 115.700 -0.023 0.000 2.206 413 S HA -0.274 4.196 4.470 -0.000 0.000 0.454 413 S C 0.521 175.109 174.600 -0.020 0.000 1.033 413 S CA 2.961 61.151 58.200 -0.017 0.000 2.646 413 S CB -1.736 61.456 63.200 -0.013 0.000 1.946 413 S HN 1.038 nan 8.310 nan 0.000 0.522 414 P HA -0.029 nan 4.420 nan 0.000 0.218 414 P C 0.552 177.836 177.300 -0.027 0.000 1.146 414 P CA 0.904 63.995 63.100 -0.016 0.000 0.813 414 P CB -0.391 31.306 31.700 -0.005 0.000 0.778 415 L N 1.265 122.449 121.223 -0.064 0.000 2.416 415 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 415 L C 1.312 178.175 176.870 -0.011 0.000 1.161 415 L CA -0.508 54.269 54.840 -0.106 0.000 0.845 415 L CB 0.219 42.062 42.059 -0.361 0.000 1.119 415 L HN 0.101 nan 8.230 nan 0.000 0.464 416 Q N 3.396 123.218 119.800 0.037 0.000 2.332 416 Q HA 0.319 4.659 4.340 -0.000 0.000 0.263 416 Q C -2.494 173.588 176.000 0.137 0.000 0.979 416 Q CA -1.913 53.925 55.803 0.058 0.000 0.885 416 Q CB 0.284 29.036 28.738 0.023 0.000 1.218 416 Q HN 0.297 nan 8.270 nan 0.000 0.405 417 P HA -0.016 nan 4.420 nan 0.000 0.266 417 P C -1.040 176.279 177.300 0.033 0.000 1.195 417 P CA 0.394 63.549 63.100 0.092 0.000 0.768 417 P CB 0.442 32.165 31.700 0.038 0.000 0.838 418 D N 2.268 122.653 120.400 -0.025 0.000 2.411 418 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 418 D C 0.647 176.848 176.300 -0.165 0.000 1.307 418 D CA -0.351 53.553 54.000 -0.160 0.000 0.930 418 D CB 0.535 41.116 40.800 -0.364 0.000 1.395 418 D HN 0.059 nan 8.370 nan 0.000 0.536 419 K N 0.371 120.710 120.400 -0.102 0.000 2.052 419 K HA -0.157 4.163 4.320 -0.000 0.000 0.215 419 K C 1.844 178.389 176.600 -0.092 0.000 1.053 419 K CA 1.564 57.803 56.287 -0.081 0.000 0.934 419 K CB 0.119 32.567 32.500 -0.086 0.000 0.717 419 K HN 0.208 nan 8.250 nan 0.000 0.450 420 V N 0.987 120.819 119.914 -0.136 0.000 2.261 420 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 420 V C 2.320 178.326 176.094 -0.147 0.000 1.047 420 V CA 1.638 63.852 62.300 -0.145 0.000 1.015 420 V CB -0.356 31.364 31.823 -0.171 0.000 0.642 420 V HN 0.128 nan 8.190 nan 0.000 0.446 421 V N -0.144 119.637 119.914 -0.221 0.000 2.332 421 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 421 V C 2.409 178.352 176.094 -0.251 0.000 1.055 421 V CA 2.182 64.311 62.300 -0.286 0.000 1.038 421 V CB -0.668 30.846 31.823 -0.514 0.000 0.651 421 V HN 0.635 nan 8.190 nan 0.000 0.450 422 E N -0.846 119.236 120.200 -0.196 0.000 2.106 422 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 422 E C 2.028 178.592 176.600 -0.060 0.000 0.984 422 E CA 1.366 57.731 56.400 -0.058 0.000 0.806 422 E CB -0.199 29.509 29.700 0.014 0.000 0.750 422 E HN 0.626 nan 8.360 nan 0.000 0.458 423 F N 1.331 121.169 119.950 -0.186 0.000 2.146 423 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 423 F C 1.869 177.515 175.800 -0.257 0.000 1.096 423 F CA 1.131 59.013 58.000 -0.198 0.000 1.275 423 F CB 0.000 38.879 39.000 -0.201 0.000 1.008 423 F HN -0.087 nan 8.300 nan 0.000 0.480 424 L N -0.870 120.212 121.223 -0.236 0.000 2.056 424 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 424 L C 2.535 179.046 176.870 -0.598 0.000 1.078 424 L CA 1.415 55.975 54.840 -0.467 0.000 0.749 424 L CB -0.978 40.617 42.059 -0.773 0.000 0.901 424 L HN 0.034 nan 8.230 nan 0.000 0.433 425 S N 0.060 115.506 115.700 -0.422 0.000 2.370 425 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 425 S C 1.965 176.526 174.600 -0.065 0.000 1.033 425 S CA 1.364 59.549 58.200 -0.025 0.000 1.011 425 S CB -0.587 62.694 63.200 0.136 0.000 0.852 425 S HN 0.628 nan 8.310 nan 0.000 0.457 426 G N 0.840 109.511 108.800 -0.215 0.000 2.394 426 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 426 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 426 G C 1.577 176.248 174.900 -0.382 0.000 1.176 426 G CA 0.914 45.859 45.100 -0.258 0.000 0.786 426 G HN 0.528 nan 8.290 nan 0.000 0.533 427 S N -0.195 115.098 115.700 -0.677 0.000 2.345 427 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 427 S C 0.641 174.806 174.600 -0.725 0.000 1.031 427 S CA 0.606 58.272 58.200 -0.890 0.000 0.984 427 S CB -0.272 62.028 63.200 -1.500 0.000 0.874 427 S HN 0.430 nan 8.310 nan 0.000 0.451 428 Y N 0.799 121.056 120.300 -0.072 0.000 2.806 428 Y HA 0.583 5.133 4.550 -0.000 0.000 0.364 428 Y C 1.066 177.081 175.900 0.192 0.000 1.101 428 Y CA -0.668 57.475 58.100 0.072 0.000 1.256 428 Y CB -0.036 38.502 38.460 0.130 0.000 1.363 428 Y HN 0.208 nan 8.280 nan 0.000 0.592 429 A N 0.821 123.752 122.820 0.186 0.000 2.209 429 A HA 0.286 4.606 4.320 -0.000 0.000 0.212 429 A C 1.326 179.016 177.584 0.176 0.000 1.158 429 A CA 0.882 53.036 52.037 0.195 0.000 0.742 429 A CB -0.305 18.752 19.000 0.095 0.000 0.790 429 A HN 0.638 nan 8.150 nan 0.000 0.472 430 G N -1.400 107.501 108.800 0.169 0.000 2.537 430 G HA2 0.549 4.509 3.960 -0.000 0.000 0.308 430 G HA3 0.549 4.509 3.960 -0.000 0.000 0.308 430 G C -1.362 173.592 174.900 0.090 0.000 1.237 430 G CA -0.455 44.718 45.100 0.121 0.000 0.968 430 G HN 0.028 nan 8.290 nan 0.000 0.481 431 L N 0.342 121.593 121.223 0.047 0.000 2.334 431 L HA 0.793 5.133 4.340 -0.000 0.000 0.273 431 L C 0.213 177.099 176.870 0.027 0.000 1.013 431 L CA -0.861 53.977 54.840 -0.004 0.000 0.816 431 L CB 2.040 44.059 42.059 -0.067 0.000 1.278 431 L HN 0.508 nan 8.230 nan 0.000 0.431 432 S N 2.809 118.518 115.700 0.014 0.000 2.736 432 S HA 0.528 4.998 4.470 -0.000 0.000 0.285 432 S C -1.269 173.418 174.600 0.145 0.000 1.163 432 S CA -0.552 57.711 58.200 0.105 0.000 1.025 432 S CB 0.692 64.006 63.200 0.191 0.000 1.030 432 S HN 0.474 nan 8.310 nan 0.000 0.486 433 L N 5.460 126.783 121.223 0.167 0.000 2.367 433 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 433 L C 0.210 177.248 176.870 0.279 0.000 1.129 433 L CA 0.210 55.168 54.840 0.196 0.000 0.839 433 L CB 0.797 42.968 42.059 0.185 0.000 1.133 433 L HN 0.749 nan 8.230 nan 0.000 0.453 434 A N 4.672 127.673 122.820 0.302 0.000 2.506 434 A HA 0.520 4.840 4.320 -0.000 0.000 0.320 434 A C 0.702 178.392 177.584 0.177 0.000 1.424 434 A CA 0.071 52.234 52.037 0.211 0.000 1.044 434 A CB -0.708 18.438 19.000 0.243 0.000 1.140 434 A HN 1.033 nan 8.150 nan 0.000 0.538 454 P HA 0.045 nan 4.420 nan 0.000 0.215 454 P C 0.159 177.120 177.300 -0.565 0.000 1.157 454 P CA 0.892 63.476 63.100 -0.860 0.000 0.868 454 P CB -0.282 30.480 31.700 -1.564 0.000 0.788 455 F N 0.400 120.289 119.950 -0.102 0.000 2.445 455 F HA 0.204 4.731 4.527 0.000 0.000 0.359 455 F C 1.882 177.673 175.800 -0.015 0.000 1.101 455 F CA -0.481 57.522 58.000 0.006 0.000 1.177 455 F CB 1.142 40.184 39.000 0.070 0.000 1.110 455 F HN -0.240 nan 8.300 nan 0.000 0.522 456 K N 2.430 122.936 120.400 0.178 0.000 2.287 456 K HA 0.538 4.858 4.320 -0.000 0.000 0.199 456 K C 0.124 176.786 176.600 0.104 0.000 1.061 456 K CA 0.267 56.613 56.287 0.098 0.000 0.976 456 K CB 0.631 33.161 32.500 0.050 0.000 0.898 456 K HN 0.658 nan 8.250 nan 0.000 0.492 457 A N 0.147 123.044 122.820 0.129 0.000 2.522 457 A HA 0.480 4.800 4.320 -0.000 0.000 0.291 457 A C -1.796 175.835 177.584 0.079 0.000 1.039 457 A CA -0.753 51.336 52.037 0.086 0.000 0.643 457 A CB 1.006 20.051 19.000 0.074 0.000 1.310 457 A HN -0.127 nan 8.150 nan 0.000 0.436 458 V N 0.407 120.322 119.914 0.001 0.000 2.540 458 V HA 0.768 4.888 4.120 -0.000 0.000 0.302 458 V C 0.361 176.372 176.094 -0.139 0.000 1.035 458 V CA 0.071 62.343 62.300 -0.048 0.000 0.873 458 V CB 1.555 33.325 31.823 -0.088 0.000 0.992 458 V HN 1.811 nan 8.190 nan 0.000 0.428 459 A N 5.513 128.189 122.820 -0.239 0.000 2.330 459 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 459 A C -0.752 176.694 177.584 -0.230 0.000 1.155 459 A CA -0.598 51.211 52.037 -0.380 0.000 0.803 459 A CB 0.799 19.222 19.000 -0.962 0.000 1.208 459 A HN 0.807 nan 8.150 nan 0.000 0.477 460 L N 2.150 123.257 121.223 -0.195 0.000 2.305 460 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 460 L C 0.123 176.977 176.870 -0.027 0.000 1.085 460 L CA -0.416 54.384 54.840 -0.066 0.000 0.813 460 L CB 0.538 42.554 42.059 -0.072 0.000 1.157 460 L HN 0.949 nan 8.230 nan 0.000 0.436 461 C N -0.256 119.120 119.300 0.127 0.000 3.285 461 C HA 0.476 4.936 4.460 -0.000 0.000 0.320 461 C C 1.619 176.759 174.990 0.250 0.000 1.411 461 C CA -0.228 58.905 59.018 0.191 0.000 1.429 461 C CB 1.378 29.180 27.740 0.105 0.000 1.812 461 C HN 0.879 nan 8.230 nan 0.000 0.454 462 S N 0.291 116.112 115.700 0.201 0.000 2.382 462 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 462 S C 0.535 175.187 174.600 0.087 0.000 1.027 462 S CA 1.541 59.802 58.200 0.103 0.000 0.991 462 S CB -0.474 62.759 63.200 0.056 0.000 0.823 462 S HN 2.235 nan 8.310 nan 0.000 0.469 463 V N -0.024 119.949 119.914 0.098 0.000 2.966 463 V HA 0.625 4.745 4.120 -0.000 0.000 0.288 463 V C -0.097 176.054 176.094 0.095 0.000 1.380 463 V CA -0.294 62.059 62.300 0.089 0.000 0.966 463 V CB 1.351 33.215 31.823 0.069 0.000 1.115 463 V HN 0.519 nan 8.190 nan 0.000 0.436 464 G N 4.243 113.101 108.800 0.097 0.000 2.539 464 G HA2 0.395 4.355 3.960 -0.000 0.000 0.258 464 G HA3 0.395 4.355 3.960 -0.000 0.000 0.258 464 G C 0.443 175.399 174.900 0.093 0.000 1.202 464 G CA -0.429 44.730 45.100 0.099 0.000 0.851 464 G HN 0.910 nan 8.290 nan 0.000 0.556 465 R N -0.028 120.529 120.500 0.095 0.000 2.153 465 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 465 R C 0.847 177.192 176.300 0.075 0.000 1.072 465 R CA 0.446 56.594 56.100 0.079 0.000 0.990 465 R CB 0.092 30.439 30.300 0.078 0.000 0.889 465 R HN 0.405 nan 8.270 nan 0.000 0.452 466 R N 1.546 122.098 120.500 0.087 0.000 2.357 466 R HA 0.198 4.538 4.340 -0.000 0.000 0.296 466 R C 0.045 176.402 176.300 0.096 0.000 1.052 466 R CA -0.542 55.610 56.100 0.086 0.000 0.988 466 R CB 0.921 31.276 30.300 0.092 0.000 1.025 466 R HN -0.091 nan 8.270 nan 0.000 0.469 467 R N 0.533 121.096 120.500 0.105 0.000 2.582 467 R HA 0.130 4.470 4.340 -0.000 0.000 0.271 467 R C 0.985 177.367 176.300 0.136 0.000 1.078 467 R CA 0.587 56.782 56.100 0.159 0.000 1.127 467 R CB 0.827 31.262 30.300 0.226 0.000 1.038 467 R HN 1.017 nan 8.270 nan 0.000 0.500 468 G N 0.620 109.504 108.800 0.141 0.000 2.159 468 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.256 468 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.256 468 G C 0.493 175.467 174.900 0.123 0.000 0.977 468 G CA 0.702 45.842 45.100 0.067 0.000 0.652 468 G HN 0.643 nan 8.290 nan 0.000 0.531 469 T N -1.021 113.610 114.554 0.128 0.000 3.332 469 T HA 0.575 4.925 4.350 -0.000 0.000 0.246 469 T C 0.829 175.603 174.700 0.122 0.000 0.943 469 T CA 0.058 62.232 62.100 0.124 0.000 0.922 469 T CB 0.610 69.534 68.868 0.092 0.000 1.086 469 T HN 0.813 nan 8.240 nan 0.000 0.590 470 L N 2.569 123.890 121.223 0.163 0.000 2.490 470 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 470 L C 0.350 177.313 176.870 0.155 0.000 1.201 470 L CA 0.010 54.944 54.840 0.156 0.000 0.869 470 L CB -0.074 42.080 42.059 0.159 0.000 1.123 470 L HN 0.432 nan 8.230 nan 0.000 0.484 471 A N 5.519 128.398 122.820 0.098 0.000 2.274 471 A HA 0.630 4.950 4.320 -0.000 0.000 0.309 471 A C -0.782 176.787 177.584 -0.026 0.000 1.226 471 A CA -0.549 51.469 52.037 -0.031 0.000 0.853 471 A CB 0.745 19.696 19.000 -0.080 0.000 1.146 471 A HN 0.537 nan 8.150 nan 0.000 0.518 472 V N 4.004 123.891 119.914 -0.046 0.000 2.357 472 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 472 V C -1.032 175.053 176.094 -0.016 0.000 1.018 472 V CA -0.294 62.046 62.300 0.066 0.000 0.841 472 V CB 0.405 32.313 31.823 0.141 0.000 0.991 472 V HN 0.784 nan 8.190 nan 0.000 0.437 473 Y N 2.640 123.100 120.300 0.267 0.000 2.352 473 Y HA 0.821 5.371 4.550 -0.000 0.000 0.326 473 Y C 0.838 176.964 175.900 0.375 0.000 1.166 473 Y CA -0.084 58.165 58.100 0.248 0.000 1.182 473 Y CB 2.171 40.716 38.460 0.142 0.000 1.216 473 Y HN 0.755 nan 8.280 nan 0.000 0.474 474 G N 1.256 110.319 108.800 0.438 0.000 2.576 474 G HA2 0.288 4.248 3.960 -0.000 0.000 0.290 474 G HA3 0.288 4.248 3.960 -0.000 0.000 0.290 474 G C -0.426 174.594 174.900 0.201 0.000 1.442 474 G CA -0.921 44.372 45.100 0.323 0.000 0.792 474 G HN 0.392 nan 8.290 nan 0.000 0.491 475 R N -0.476 120.045 120.500 0.036 0.000 2.246 475 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 475 R C -0.206 176.147 176.300 0.089 0.000 0.984 475 R CA 0.387 56.535 56.100 0.079 0.000 1.015 475 R CB 0.238 30.514 30.300 -0.040 0.000 0.930 475 R HN 0.540 nan 8.270 nan 0.000 0.475 476 D N -0.044 120.353 120.400 -0.004 0.000 2.502 476 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 476 D C -2.074 174.056 176.300 -0.282 0.000 1.092 476 D CA -2.586 51.311 54.000 -0.171 0.000 0.839 476 D CB 2.308 43.088 40.800 -0.034 0.000 1.264 476 D HN -0.270 nan 8.370 nan 0.000 0.511 477 P HA -0.136 nan 4.420 nan 0.000 0.216 477 P C 0.943 177.986 177.300 -0.428 0.000 1.150 477 P CA 0.988 63.502 63.100 -0.977 0.000 0.837 477 P CB 0.452 30.834 31.700 -2.197 0.000 0.786 478 E N -1.467 118.596 120.200 -0.228 0.000 2.047 478 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 478 E C 1.808 178.478 176.600 0.115 0.000 0.987 478 E CA 1.125 57.575 56.400 0.084 0.000 0.799 478 E CB -1.056 28.747 29.700 0.171 0.000 0.752 478 E HN 0.187 nan 8.360 nan 0.000 0.449 479 W N -0.026 121.251 121.300 -0.038 0.000 2.335 479 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 479 W C 1.976 178.519 176.519 0.041 0.000 1.213 479 W CA 1.921 59.270 57.345 0.007 0.000 1.274 479 W CB -0.476 28.992 29.460 0.013 0.000 1.148 479 W HN -0.047 nan 8.180 nan 0.000 0.498 480 V N 1.006 121.068 119.914 0.246 0.000 2.255 480 V HA -0.394 3.726 4.120 -0.000 0.000 0.247 480 V C 2.614 178.796 176.094 0.146 0.000 1.051 480 V CA 2.939 65.335 62.300 0.160 0.000 1.018 480 V CB -1.731 30.241 31.823 0.248 0.000 0.641 480 V HN 0.477 nan 8.190 nan 0.000 0.445 481 T N -2.447 112.188 114.554 0.134 0.000 2.833 481 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 481 T C 1.716 176.451 174.700 0.059 0.000 1.054 481 T CA 1.149 63.321 62.100 0.120 0.000 1.135 481 T CB -0.333 68.555 68.868 0.034 0.000 0.869 481 T HN 0.401 nan 8.240 nan 0.000 0.466 482 Q N 0.357 120.127 119.800 -0.050 0.000 2.436 482 Q HA 0.120 4.460 4.340 -0.000 0.000 0.209 482 Q C 2.149 178.011 176.000 -0.229 0.000 0.965 482 Q CA 0.587 56.312 55.803 -0.129 0.000 0.910 482 Q CB -0.195 28.448 28.738 -0.157 0.000 0.980 482 Q HN 0.411 nan 8.270 nan 0.000 0.491 483 R N -0.652 119.662 120.500 -0.310 0.000 2.193 483 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 483 R C -0.008 176.018 176.300 -0.456 0.000 1.055 483 R CA 0.324 56.124 56.100 -0.500 0.000 0.995 483 R CB -0.014 29.865 30.300 -0.701 0.000 0.893 483 R HN 0.037 nan 8.270 nan 0.000 0.459 484 F N 0.623 120.507 119.950 -0.111 0.000 2.350 484 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 484 F C -1.348 174.416 175.800 -0.060 0.000 1.122 484 F CA -2.758 55.223 58.000 -0.032 0.000 1.139 484 F CB 1.478 40.495 39.000 0.028 0.000 1.220 484 F HN -0.102 nan 8.300 nan 0.000 0.499 485 P HA -0.168 nan 4.420 nan 0.000 0.218 485 P C 1.030 178.355 177.300 0.042 0.000 1.148 485 P CA 1.309 64.420 63.100 0.018 0.000 0.822 485 P CB 0.295 31.986 31.700 -0.014 0.000 0.784 486 D N -0.721 119.739 120.400 0.099 0.000 2.219 486 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 486 D C 0.870 177.204 176.300 0.057 0.000 0.970 486 D CA 0.616 54.666 54.000 0.083 0.000 0.851 486 D CB -0.313 40.561 40.800 0.124 0.000 0.943 486 D HN 0.229 nan 8.370 nan 0.000 0.488 487 L N 1.745 122.983 121.223 0.025 0.000 2.410 487 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 487 L C 1.204 178.044 176.870 -0.050 0.000 1.152 487 L CA -0.213 54.582 54.840 -0.076 0.000 0.855 487 L CB 0.720 42.641 42.059 -0.230 0.000 1.129 487 L HN -0.018 nan 8.230 nan 0.000 0.463 488 T N -0.528 113.999 114.554 -0.046 0.000 2.862 488 T HA 0.435 4.785 4.350 -0.000 0.000 0.276 488 T C 1.166 175.843 174.700 -0.038 0.000 0.974 488 T CA -0.212 61.870 62.100 -0.031 0.000 0.966 488 T CB 1.658 70.515 68.868 -0.018 0.000 1.072 488 T HN 0.590 nan 8.240 nan 0.000 0.538 489 A N 0.505 123.309 122.820 -0.026 0.000 1.978 489 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 489 A C 2.563 180.131 177.584 -0.027 0.000 1.170 489 A CA 1.814 53.837 52.037 -0.023 0.000 0.636 489 A CB -1.520 17.471 19.000 -0.015 0.000 0.810 489 A HN 1.197 nan 8.150 nan 0.000 0.448 490 A N -0.145 122.660 122.820 -0.026 0.000 1.929 490 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 490 A C 1.763 179.326 177.584 -0.035 0.000 1.176 490 A CA 1.676 53.698 52.037 -0.026 0.000 0.628 490 A CB -0.461 18.528 19.000 -0.017 0.000 0.816 490 A HN 0.439 nan 8.150 nan 0.000 0.444 491 D N -0.162 120.211 120.400 -0.044 0.000 2.097 491 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 491 D C 2.167 178.419 176.300 -0.080 0.000 0.989 491 D CA 1.138 55.097 54.000 -0.068 0.000 0.827 491 D CB -0.354 40.384 40.800 -0.102 0.000 0.966 491 D HN 0.417 nan 8.370 nan 0.000 0.456 492 R N 0.580 121.036 120.500 -0.072 0.000 2.120 492 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 492 R C 1.620 177.905 176.300 -0.025 0.000 1.123 492 R CA 0.984 57.061 56.100 -0.038 0.000 0.975 492 R CB -0.114 30.177 30.300 -0.014 0.000 0.866 492 R HN 0.229 nan 8.270 nan 0.000 0.446 493 D N -0.092 120.281 120.400 -0.045 0.000 2.117 493 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 493 D C 1.915 178.160 176.300 -0.092 0.000 0.987 493 D CA 1.548 55.506 54.000 -0.070 0.000 0.829 493 D CB -0.457 40.310 40.800 -0.055 0.000 0.961 493 D HN 0.368 nan 8.370 nan 0.000 0.460 494 G N 0.810 109.573 108.800 -0.062 0.000 2.418 494 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 494 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 494 G C 1.837 176.703 174.900 -0.057 0.000 1.158 494 G CA 0.252 45.320 45.100 -0.054 0.000 0.771 494 G HN 0.234 nan 8.290 nan 0.000 0.545 495 L N -0.336 120.873 121.223 -0.024 0.000 2.056 495 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 495 L C 2.910 179.716 176.870 -0.106 0.000 1.078 495 L CA 1.158 56.036 54.840 0.064 0.000 0.749 495 L CB -0.375 41.788 42.059 0.174 0.000 0.901 495 L HN 0.168 nan 8.230 nan 0.000 0.433 496 R N 0.451 120.770 120.500 -0.301 0.000 2.083 496 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 496 R C 2.363 178.101 176.300 -0.937 0.000 1.137 496 R CA 1.614 57.093 56.100 -1.035 0.000 0.951 496 R CB -0.337 29.619 30.300 -0.572 0.000 0.851 496 R HN 0.336 nan 8.270 nan 0.000 0.434 497 A N 0.750 123.302 122.820 -0.446 0.000 1.948 497 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 497 A C 2.069 179.509 177.584 -0.240 0.000 1.177 497 A CA 1.710 53.572 52.037 -0.292 0.000 0.636 497 A CB -0.497 18.407 19.000 -0.161 0.000 0.815 497 A HN 0.552 nan 8.150 nan 0.000 0.449 498 Q N -0.984 118.699 119.800 -0.196 0.000 2.020 498 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 498 Q C 2.188 178.217 176.000 0.047 0.000 0.974 498 Q CA 1.579 57.357 55.803 -0.042 0.000 0.829 498 Q CB -0.345 28.421 28.738 0.047 0.000 0.894 498 Q HN 1.079 nan 8.270 nan 0.000 0.433 499 W N 0.455 121.790 121.300 0.058 0.000 2.584 499 W HA 0.015 4.675 4.660 -0.000 0.000 0.264 499 W C 1.110 177.678 176.519 0.082 0.000 1.264 499 W CA 0.245 57.644 57.345 0.090 0.000 1.306 499 W CB -0.340 29.180 29.460 0.100 0.000 1.110 499 W HN 0.161 nan 8.180 nan 0.000 0.606 500 Q N 0.847 120.561 119.800 -0.143 0.000 2.311 500 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 500 Q C 2.398 178.401 176.000 0.005 0.000 0.954 500 Q CA 0.966 56.726 55.803 -0.072 0.000 0.885 500 Q CB -0.190 28.334 28.738 -0.357 0.000 0.963 500 Q HN 0.315 nan 8.270 nan 0.000 0.471 501 R N 0.178 120.667 120.500 -0.019 0.000 2.200 501 R HA 0.021 4.361 4.340 -0.000 0.000 0.208 501 R C 0.397 176.733 176.300 0.059 0.000 1.033 501 R CA 0.167 56.271 56.100 0.007 0.000 1.000 501 R CB 0.052 30.341 30.300 -0.017 0.000 0.906 501 R HN 0.121 nan 8.270 nan 0.000 0.462 502 C N 2.385 121.758 119.300 0.121 0.000 2.428 502 C HA 0.377 4.837 4.460 -0.000 0.000 0.362 502 C C 1.359 176.429 174.990 0.134 0.000 1.114 502 C CA -0.698 58.406 59.018 0.142 0.000 1.473 502 C CB -0.903 26.984 27.740 0.245 0.000 2.003 502 C HN 0.620 nan 8.230 nan 0.000 0.526 503 G N 3.799 112.639 108.800 0.067 0.000 3.224 503 G HA2 0.318 4.278 3.960 -0.000 0.000 0.161 503 G HA3 0.318 4.278 3.960 -0.000 0.000 0.161 503 G C 0.396 175.299 174.900 0.005 0.000 1.872 503 G CA 0.470 45.603 45.100 0.055 0.000 1.012 503 G HN 0.875 nan 8.290 nan 0.000 0.504 504 S N -0.609 115.081 115.700 -0.017 0.000 2.592 504 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 504 S C 0.091 174.622 174.600 -0.114 0.000 1.326 504 S CA 0.295 58.461 58.200 -0.058 0.000 1.024 504 S CB 1.255 64.439 63.200 -0.026 0.000 0.921 504 S HN 1.065 nan 8.310 nan 0.000 0.527 505 T N -2.043 112.400 114.554 -0.184 0.000 2.916 505 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 505 T C 1.089 175.727 174.700 -0.104 0.000 1.064 505 T CA -0.505 61.480 62.100 -0.192 0.000 1.011 505 T CB 1.229 69.857 68.868 -0.400 0.000 1.152 505 T HN 0.846 nan 8.240 nan 0.000 0.510 506 A N 1.047 123.828 122.820 -0.065 0.000 1.898 506 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 506 A C 2.306 179.879 177.584 -0.020 0.000 1.181 506 A CA 1.676 53.694 52.037 -0.031 0.000 0.620 506 A CB -1.304 17.686 19.000 -0.016 0.000 0.819 506 A HN 0.768 nan 8.150 nan 0.000 0.442 507 V N 0.982 120.887 119.914 -0.016 0.000 2.252 507 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 507 V C 0.689 176.792 176.094 0.015 0.000 1.056 507 V CA 2.197 64.504 62.300 0.012 0.000 1.022 507 V CB -0.736 31.114 31.823 0.045 0.000 0.641 507 V HN 0.514 nan 8.190 nan 0.000 0.445 508 D N -0.065 120.337 120.400 0.003 0.000 3.057 508 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 508 D C 0.812 177.110 176.300 -0.004 0.000 1.238 508 D CA 0.579 54.588 54.000 0.016 0.000 0.949 508 D CB 0.330 41.152 40.800 0.036 0.000 1.086 508 D HN 0.372 nan 8.370 nan 0.000 0.487 509 A N 1.056 123.875 122.820 -0.002 0.000 3.002 509 A HA -0.079 4.241 4.320 -0.000 0.000 0.169 509 A C 1.585 179.170 177.584 0.003 0.000 0.967 509 A CA 1.162 53.196 52.037 -0.004 0.000 1.052 509 A CB -0.501 18.498 19.000 -0.000 0.000 0.833 509 A HN 0.341 nan 8.150 nan 0.000 0.565 510 S N -1.082 114.622 115.700 0.007 0.000 2.602 510 S HA 0.533 5.003 4.470 -0.000 0.000 0.246 510 S C 0.316 174.925 174.600 0.015 0.000 1.009 510 S CA 0.395 58.601 58.200 0.010 0.000 1.052 510 S CB -0.734 62.470 63.200 0.008 0.000 0.778 510 S HN 1.881 nan 8.310 nan 0.000 0.455 511 G N 0.193 109.006 108.800 0.021 0.000 2.322 511 G HA2 0.274 4.234 3.960 -0.000 0.000 0.295 511 G HA3 0.274 4.234 3.960 -0.000 0.000 0.295 511 G C -2.163 172.762 174.900 0.041 0.000 1.369 511 G CA -0.862 44.255 45.100 0.029 0.000 0.821 511 G HN 0.090 nan 8.290 nan 0.000 0.536 512 D N 0.948 121.381 120.400 0.054 0.000 2.434 512 D HA 0.216 4.856 4.640 -0.000 0.000 0.252 512 D C -0.664 175.692 176.300 0.093 0.000 1.185 512 D CA -1.037 53.012 54.000 0.082 0.000 0.886 512 D CB 1.726 42.587 40.800 0.102 0.000 1.148 512 D HN 0.117 nan 8.370 nan 0.000 0.483 513 P HA 0.003 nan 4.420 nan 0.000 0.240 513 P C 0.508 177.880 177.300 0.121 0.000 1.190 513 P CA -0.201 62.951 63.100 0.086 0.000 0.781 513 P CB 0.065 31.805 31.700 0.068 0.000 0.931 514 F N 2.209 122.155 119.950 -0.006 0.000 2.506 514 F HA 0.172 4.699 4.527 -0.000 0.000 0.371 514 F C 1.253 177.060 175.800 0.012 0.000 1.078 514 F CA -0.315 57.682 58.000 -0.006 0.000 1.195 514 F CB 0.601 39.618 39.000 0.028 0.000 1.099 514 F HN -0.296 nan 8.300 nan 0.000 0.548 515 R N 4.057 124.294 120.500 -0.438 0.000 2.700 515 R HA 0.179 4.519 4.340 -0.000 0.000 0.399 515 R C -0.204 175.818 176.300 -0.463 0.000 1.115 515 R CA -0.173 55.739 56.100 -0.313 0.000 1.058 515 R CB 0.893 31.089 30.300 -0.172 0.000 1.389 515 R HN 0.576 nan 8.270 nan 0.000 0.582 516 S N 0.304 115.431 115.700 -0.955 0.000 2.998 516 S HA 0.486 4.956 4.470 -0.000 0.000 0.307 516 S C -1.500 173.012 174.600 -0.147 0.000 1.063 516 S CA -0.506 57.324 58.200 -0.615 0.000 0.895 516 S CB 1.226 63.983 63.200 -0.738 0.000 1.362 516 S HN 0.350 nan 8.310 nan 0.000 0.657 517 D N -1.116 119.372 120.400 0.146 0.000 2.779 517 D HA 0.268 4.908 4.640 -0.000 0.000 0.331 517 D C 0.683 177.126 176.300 0.238 0.000 1.331 517 D CA 0.149 54.327 54.000 0.296 0.000 0.866 517 D CB 0.260 41.204 40.800 0.240 0.000 1.409 517 D HN 0.405 nan 8.370 nan 0.000 0.486 518 S N -1.006 114.721 115.700 0.044 0.000 2.383 518 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 518 S C 1.691 176.219 174.600 -0.120 0.000 1.030 518 S CA 1.067 59.204 58.200 -0.105 0.000 1.002 518 S CB -1.044 61.965 63.200 -0.319 0.000 0.829 518 S HN 0.527 nan 8.310 nan 0.000 0.467 519 Y N 2.505 122.865 120.300 0.100 0.000 2.224 519 Y HA 0.127 4.677 4.550 -0.000 0.000 0.289 519 Y C 3.002 178.960 175.900 0.096 0.000 1.146 519 Y CA 0.544 58.693 58.100 0.082 0.000 1.182 519 Y CB -1.268 37.226 38.460 0.057 0.000 0.983 519 Y HN 0.404 nan 8.280 nan 0.000 0.524 520 G N 0.034 108.980 108.800 0.244 0.000 2.418 520 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 520 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 520 G C 1.627 176.646 174.900 0.197 0.000 1.158 520 G CA 0.992 46.202 45.100 0.183 0.000 0.771 520 G HN 0.359 nan 8.290 nan 0.000 0.545 521 L N -0.391 120.974 121.223 0.237 0.000 2.156 521 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 521 L C 2.650 179.654 176.870 0.223 0.000 1.095 521 L CA 0.211 55.221 54.840 0.284 0.000 0.770 521 L CB -0.400 41.870 42.059 0.351 0.000 0.914 521 L HN 0.195 nan 8.230 nan 0.000 0.439 522 L N 0.518 121.840 121.223 0.166 0.000 2.056 522 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 522 L C 2.380 179.335 176.870 0.142 0.000 1.078 522 L CA 2.078 56.999 54.840 0.136 0.000 0.749 522 L CB -1.134 40.989 42.059 0.106 0.000 0.901 522 L HN 0.114 nan 8.230 nan 0.000 0.433 523 G N -0.825 108.066 108.800 0.151 0.000 2.418 523 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.217 523 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.217 523 G C 1.484 176.463 174.900 0.132 0.000 1.158 523 G CA 0.919 46.099 45.100 0.133 0.000 0.771 523 G HN 0.539 nan 8.290 nan 0.000 0.545 524 N N 0.966 119.758 118.700 0.152 0.000 2.244 524 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 524 N C 2.368 177.970 175.510 0.153 0.000 1.016 524 N CA 1.829 54.976 53.050 0.161 0.000 0.866 524 N CB -0.211 38.397 38.487 0.202 0.000 0.980 524 N HN 0.303 nan 8.380 nan 0.000 0.430 525 S N -0.868 114.918 115.700 0.144 0.000 2.402 525 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 525 S C 2.064 176.716 174.600 0.087 0.000 1.021 525 S CA 1.065 59.321 58.200 0.094 0.000 0.974 525 S CB -0.826 62.423 63.200 0.080 0.000 0.800 525 S HN 0.173 nan 8.310 nan 0.000 0.484 526 V N 2.330 122.315 119.914 0.117 0.000 2.427 526 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 526 V C 1.928 178.145 176.094 0.205 0.000 1.051 526 V CA 2.382 64.774 62.300 0.153 0.000 1.048 526 V CB -0.848 31.069 31.823 0.156 0.000 0.666 526 V HN 0.385 nan 8.190 nan 0.000 0.456 527 D N 0.847 121.348 120.400 0.167 0.000 2.123 527 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 527 D C 2.224 178.617 176.300 0.156 0.000 0.992 527 D CA 1.748 55.852 54.000 0.172 0.000 0.833 527 D CB -0.511 40.369 40.800 0.132 0.000 0.954 527 D HN 0.547 nan 8.370 nan 0.000 0.455 528 A N 0.622 123.503 122.820 0.102 0.000 1.978 528 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 528 A C 2.321 179.897 177.584 -0.014 0.000 1.170 528 A CA 0.851 52.918 52.037 0.050 0.000 0.636 528 A CB -0.780 18.232 19.000 0.019 0.000 0.810 528 A HN 0.245 nan 8.150 nan 0.000 0.448 529 L N -2.359 118.828 121.223 -0.059 0.000 2.265 529 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 529 L C 1.376 177.915 176.870 -0.551 0.000 1.117 529 L CA 0.913 55.580 54.840 -0.290 0.000 0.782 529 L CB -0.326 41.517 42.059 -0.360 0.000 0.914 529 L HN 0.515 nan 8.230 nan 0.000 0.441 530 Y N -0.952 119.361 120.300 0.021 0.000 2.555 530 Y HA 0.311 4.861 4.550 -0.000 0.000 0.259 530 Y C 0.713 176.626 175.900 0.022 0.000 1.179 530 Y CA -0.733 57.379 58.100 0.021 0.000 1.230 530 Y CB 0.046 38.520 38.460 0.022 0.000 1.146 530 Y HN -0.031 nan 8.280 nan 0.000 0.526 531 I N 1.441 122.051 120.570 0.066 0.000 2.452 531 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 531 I C 0.545 176.683 176.117 0.034 0.000 1.079 531 I CA -0.532 60.805 61.300 0.061 0.000 1.387 531 I CB 0.552 38.581 38.000 0.049 0.000 1.404 531 I HN -0.043 nan 8.210 nan 0.000 0.522 532 R N 6.127 126.653 120.500 0.044 0.000 2.537 532 R HA 0.039 4.379 4.340 -0.000 0.000 0.280 532 R C 0.402 176.711 176.300 0.015 0.000 1.058 532 R CA 0.317 56.434 56.100 0.028 0.000 1.057 532 R CB 0.088 30.408 30.300 0.034 0.000 0.973 532 R HN 0.562 nan 8.270 nan 0.000 0.438 533 E N 1.608 121.812 120.200 0.005 0.000 2.722 533 E HA -0.354 3.996 4.350 -0.000 0.000 0.265 533 E C 0.754 177.359 176.600 0.008 0.000 1.081 533 E CA 1.084 57.485 56.400 0.002 0.000 0.781 533 E CB -1.144 28.554 29.700 -0.003 0.000 1.372 533 E HN 0.761 nan 8.360 nan 0.000 0.423 534 R N 0.777 121.280 120.500 0.005 0.000 2.097 534 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 534 R C 2.519 178.829 176.300 0.016 0.000 1.135 534 R CA 1.947 58.053 56.100 0.011 0.000 0.934 534 R CB -0.259 30.038 30.300 -0.005 0.000 0.846 534 R HN 0.321 nan 8.270 nan 0.000 0.431 535 L N 0.030 121.255 121.223 0.005 0.000 2.017 535 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 535 L C -0.639 176.249 176.870 0.030 0.000 1.073 535 L CA 1.268 56.115 54.840 0.011 0.000 0.745 535 L CB -1.313 40.745 42.059 -0.002 0.000 0.894 535 L HN 0.250 nan 8.230 nan 0.000 0.432 536 P HA -0.165 nan 4.420 nan 0.000 0.215 536 P C 1.409 178.755 177.300 0.077 0.000 1.153 536 P CA 1.373 64.498 63.100 0.043 0.000 0.853 536 P CB 0.048 31.760 31.700 0.020 0.000 0.788 537 K N -1.060 119.376 120.400 0.060 0.000 2.026 537 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 537 K C 1.895 178.579 176.600 0.140 0.000 1.048 537 K CA 1.098 57.439 56.287 0.090 0.000 0.929 537 K CB -0.809 31.724 32.500 0.055 0.000 0.713 537 K HN 0.026 nan 8.250 nan 0.000 0.439 538 L N 1.453 122.732 121.223 0.094 0.000 2.083 538 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 538 L C 2.149 179.069 176.870 0.083 0.000 1.083 538 L CA 1.585 56.476 54.840 0.086 0.000 0.752 538 L CB -0.460 41.633 42.059 0.057 0.000 0.899 538 L HN 0.102 nan 8.230 nan 0.000 0.433 539 R N -2.249 118.299 120.500 0.081 0.000 2.092 539 R HA -0.217 4.123 4.340 -0.000 0.000 0.231 539 R C 2.239 178.587 176.300 0.081 0.000 1.119 539 R CA 1.554 57.693 56.100 0.064 0.000 0.970 539 R CB -0.637 29.698 30.300 0.058 0.000 0.864 539 R HN 0.332 nan 8.270 nan 0.000 0.440 540 Y N 2.416 122.720 120.300 0.007 0.000 2.181 540 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 540 Y C 1.707 177.611 175.900 0.008 0.000 1.146 540 Y CA 1.680 59.783 58.100 0.005 0.000 1.164 540 Y CB -0.163 38.301 38.460 0.006 0.000 0.982 540 Y HN 0.001 nan 8.280 nan 0.000 0.515 541 D N 0.336 120.789 120.400 0.089 0.000 2.104 541 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 541 D C 2.083 178.350 176.300 -0.054 0.000 0.994 541 D CA 1.587 55.595 54.000 0.013 0.000 0.830 541 D CB -0.413 40.451 40.800 0.107 0.000 0.959 541 D HN 0.350 nan 8.370 nan 0.000 0.452 542 K N 0.467 120.854 120.400 -0.022 0.000 2.074 542 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 542 K C 2.129 178.675 176.600 -0.090 0.000 1.048 542 K CA 1.452 57.715 56.287 -0.041 0.000 0.926 542 K CB -0.014 32.471 32.500 -0.025 0.000 0.713 542 K HN 0.103 nan 8.250 nan 0.000 0.444 543 Q N 0.342 120.066 119.800 -0.127 0.000 2.083 543 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 543 Q C 2.173 178.053 176.000 -0.200 0.000 0.969 543 Q CA 1.039 56.752 55.803 -0.151 0.000 0.838 543 Q CB -0.055 28.592 28.738 -0.151 0.000 0.900 543 Q HN 0.295 nan 8.270 nan 0.000 0.436 544 L N 0.660 121.694 121.223 -0.315 0.000 2.042 544 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 544 L C 2.049 178.809 176.870 -0.183 0.000 1.076 544 L CA 1.826 56.475 54.840 -0.319 0.000 0.749 544 L CB -0.359 41.438 42.059 -0.436 0.000 0.893 544 L HN 0.322 nan 8.230 nan 0.000 0.432 545 V N -3.134 116.718 119.914 -0.103 0.000 3.649 545 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 545 V C 1.519 177.621 176.094 0.013 0.000 1.281 545 V CA 0.308 62.616 62.300 0.013 0.000 1.143 545 V CB -0.837 31.133 31.823 0.244 0.000 0.892 545 V HN 0.597 nan 8.190 nan 0.000 0.441 546 G N 0.422 109.183 108.800 -0.065 0.000 2.155 546 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 546 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 546 G C 0.576 175.397 174.900 -0.132 0.000 0.983 546 G CA 0.533 45.584 45.100 -0.082 0.000 0.676 546 G HN 0.764 nan 8.290 nan 0.000 0.528 547 V N 1.334 121.142 119.914 -0.177 0.000 3.141 547 V HA -0.103 4.016 4.120 -0.000 0.000 0.265 547 V C 2.891 178.886 176.094 -0.166 0.000 1.126 547 V CA 2.618 64.763 62.300 -0.257 0.000 1.141 547 V CB -0.550 31.079 31.823 -0.324 0.000 0.743 547 V HN 0.813 nan 8.190 nan 0.000 0.492 548 T N -2.062 112.421 114.554 -0.117 0.000 2.977 548 T HA -0.098 4.252 4.350 -0.000 0.000 0.271 548 T C 0.805 175.456 174.700 -0.082 0.000 1.105 548 T CA 0.583 62.632 62.100 -0.085 0.000 1.116 548 T CB -0.044 68.782 68.868 -0.069 0.000 0.878 548 T HN 0.447 nan 8.240 nan 0.000 0.509 552 S N 0.513 116.184 115.700 -0.049 0.000 2.757 552 S HA 0.367 4.837 4.470 -0.000 0.000 0.285 552 S C -0.629 173.961 174.600 -0.017 0.000 1.196 552 S CA -0.701 57.531 58.200 0.053 0.000 0.856 552 S CB 0.227 63.425 63.200 -0.003 0.000 1.212 552 S HN 0.491 nan 8.310 nan 0.000 0.516 553 Y N 0.572 121.037 120.300 0.274 0.000 2.490 553 Y HA 0.357 4.907 4.550 -0.000 0.000 0.281 553 Y C 0.897 176.871 175.900 0.123 0.000 1.174 553 Y CA -0.279 57.925 58.100 0.174 0.000 1.295 553 Y CB -0.128 38.443 38.460 0.184 0.000 1.062 553 Y HN 0.382 nan 8.280 nan 0.000 0.522 554 V N 1.968 122.007 119.914 0.209 0.000 2.617 554 V HA -0.120 3.999 4.120 -0.000 0.000 0.304 554 V C 1.153 177.301 176.094 0.090 0.000 1.040 554 V CA 0.321 62.703 62.300 0.138 0.000 1.149 554 V CB 0.864 32.729 31.823 0.070 0.000 0.914 554 V HN 0.283 nan 8.190 nan 0.000 0.487 555 K N 3.069 123.511 120.400 0.069 0.000 2.323 555 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 555 K C 0.837 177.446 176.600 0.015 0.000 1.043 555 K CA 0.653 56.960 56.287 0.033 0.000 0.997 555 K CB 0.244 32.747 32.500 0.004 0.000 0.807 555 K HN 0.744 nan 8.250 nan 0.000 0.497 556 A N 0.000 122.831 122.820 0.019 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.044 52.037 0.012 0.000 0.836 556 A CB 0.000 19.013 19.000 0.021 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486