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 3ixd_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXXXXX XXXPEKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.429 177.584 -0.259 0.000 1.274 4 A CA 0.000 51.892 52.037 -0.241 0.000 0.836 4 A CB 0.000 18.862 19.000 -0.229 0.000 0.831 5 P HA 0.067 nan 4.420 nan 0.000 0.260 5 P C 1.110 178.291 177.300 -0.199 0.000 1.185 5 P CA 0.264 63.198 63.100 -0.277 0.000 0.763 5 P CB 0.549 32.021 31.700 -0.381 0.000 0.776 6 Q N 3.001 122.737 119.800 -0.108 0.000 2.242 6 Q HA -0.342 3.999 4.340 0.002 0.000 0.211 6 Q C 1.729 177.684 176.000 -0.075 0.000 0.992 6 Q CA 1.566 57.333 55.803 -0.061 0.000 0.889 6 Q CB -0.542 28.172 28.738 -0.039 0.000 0.913 6 Q HN 0.545 nan 8.270 nan 0.000 0.422 7 Q N 0.649 120.371 119.800 -0.129 0.000 2.135 7 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 7 Q C 2.019 177.921 176.000 -0.164 0.000 0.981 7 Q CA 1.586 57.301 55.803 -0.147 0.000 0.856 7 Q CB -0.013 28.608 28.738 -0.195 0.000 0.902 7 Q HN 0.575 nan 8.270 nan 0.000 0.425 8 I N 0.461 120.899 120.570 -0.219 0.000 2.235 8 I HA -0.246 3.925 4.170 0.002 0.000 0.241 8 I C 1.947 178.057 176.117 -0.012 0.000 1.085 8 I CA 0.571 61.782 61.300 -0.147 0.000 1.378 8 I CB -0.356 37.536 38.000 -0.179 0.000 1.076 8 I HN 0.186 nan 8.210 nan 0.000 0.415 9 N N 0.962 119.718 118.700 0.093 0.000 2.060 9 N HA -0.274 4.468 4.740 0.002 0.000 0.195 9 N C 1.494 177.102 175.510 0.164 0.000 1.028 9 N CA 1.953 55.146 53.050 0.238 0.000 0.861 9 N CB -0.591 38.026 38.487 0.216 0.000 1.029 9 N HN 0.381 nan 8.380 nan 0.000 0.428 10 D N 0.344 120.778 120.400 0.057 0.000 2.095 10 D HA -0.118 4.524 4.640 0.002 0.000 0.192 10 D C 1.933 178.249 176.300 0.027 0.000 0.990 10 D CA 0.898 54.920 54.000 0.037 0.000 0.836 10 D CB -0.356 40.443 40.800 -0.001 0.000 0.979 10 D HN 0.182 nan 8.370 nan 0.000 0.447 11 I N -0.358 120.201 120.570 -0.018 0.000 2.439 11 I HA -0.122 4.049 4.170 0.002 0.000 0.251 11 I C 2.178 178.261 176.117 -0.057 0.000 1.139 11 I CA 0.561 61.845 61.300 -0.026 0.000 1.438 11 I CB -0.009 37.971 38.000 -0.032 0.000 1.085 11 I HN -0.022 nan 8.210 nan 0.000 0.427 12 V N 0.326 120.156 119.914 -0.139 0.000 2.237 12 V HA -0.359 3.762 4.120 0.002 0.000 0.245 12 V C 2.343 178.318 176.094 -0.198 0.000 1.046 12 V CA 2.483 64.608 62.300 -0.291 0.000 1.007 12 V CB -0.950 30.394 31.823 -0.798 0.000 0.638 12 V HN 0.476 nan 8.190 nan 0.000 0.445 13 H N -0.694 118.334 119.070 -0.071 0.000 2.389 13 H HA -0.062 4.495 4.556 0.002 0.000 0.299 13 H C 2.497 177.843 175.328 0.029 0.000 1.081 13 H CA 1.497 57.590 56.048 0.075 0.000 1.345 13 H CB -0.011 29.807 29.762 0.092 0.000 1.393 13 H HN 0.207 nan 8.280 nan 0.000 0.520 14 R N -0.641 119.927 120.500 0.114 0.000 2.189 14 R HA -0.039 4.302 4.340 0.002 0.000 0.218 14 R C 1.511 177.817 176.300 0.010 0.000 1.074 14 R CA 1.575 57.709 56.100 0.056 0.000 0.991 14 R CB 0.288 30.612 30.300 0.041 0.000 0.883 14 R HN 0.286 nan 8.270 nan 0.000 0.457 15 T N 0.137 114.678 114.554 -0.022 0.000 2.983 15 T HA 0.097 4.449 4.350 0.002 0.000 0.250 15 T C 1.544 176.171 174.700 -0.122 0.000 1.037 15 T CA 0.359 62.431 62.100 -0.046 0.000 1.142 15 T CB 0.217 69.070 68.868 -0.024 0.000 0.876 15 T HN -0.001 nan 8.240 nan 0.000 0.455 16 I N 2.138 122.582 120.570 -0.209 0.000 2.617 16 I HA -0.021 4.150 4.170 0.002 0.000 0.256 16 I C 2.437 178.237 176.117 -0.529 0.000 1.167 16 I CA 1.123 62.160 61.300 -0.438 0.000 1.469 16 I CB -1.648 35.912 38.000 -0.733 0.000 1.098 16 I HN 0.248 nan 8.210 nan 0.000 0.436 17 T N 2.648 117.007 114.554 -0.325 0.000 2.737 17 T HA -0.045 4.307 4.350 0.002 0.000 0.265 17 T C -0.291 174.306 174.700 -0.172 0.000 1.038 17 T CA 1.361 63.327 62.100 -0.224 0.000 1.144 17 T CB -1.377 67.507 68.868 0.027 0.000 0.866 17 T HN 0.264 nan 8.240 nan 0.000 0.434 18 P HA 0.042 nan 4.420 nan 0.000 0.219 18 P C 1.755 178.975 177.300 -0.132 0.000 1.150 18 P CA 0.577 63.620 63.100 -0.094 0.000 0.814 18 P CB -0.178 31.489 31.700 -0.055 0.000 0.787 19 L N 0.010 121.128 121.223 -0.176 0.000 1.989 19 L HA -0.141 4.200 4.340 0.002 0.000 0.211 19 L C 2.506 179.208 176.870 -0.279 0.000 1.071 19 L CA 1.757 56.471 54.840 -0.209 0.000 0.749 19 L CB -1.388 40.532 42.059 -0.233 0.000 0.890 19 L HN -0.226 nan 8.230 nan 0.000 0.431 20 I N -0.362 119.999 120.570 -0.349 0.000 2.185 20 I HA -0.318 3.854 4.170 0.002 0.000 0.246 20 I C 2.637 178.628 176.117 -0.209 0.000 1.088 20 I CA 1.616 62.719 61.300 -0.329 0.000 1.347 20 I CB -0.393 37.370 38.000 -0.395 0.000 1.041 20 I HN 0.446 nan 8.210 nan 0.000 0.415 21 E N 0.399 120.500 120.200 -0.165 0.000 2.046 21 E HA -0.222 4.129 4.350 0.002 0.000 0.190 21 E C 2.195 178.744 176.600 -0.085 0.000 0.982 21 E CA 1.317 57.657 56.400 -0.101 0.000 0.800 21 E CB -0.033 29.623 29.700 -0.073 0.000 0.756 21 E HN 0.543 nan 8.360 nan 0.000 0.449 22 Q N -0.158 119.588 119.800 -0.091 0.000 2.096 22 Q HA -0.148 4.194 4.340 0.002 0.000 0.204 22 Q C 1.906 177.868 176.000 -0.063 0.000 0.982 22 Q CA 1.356 57.120 55.803 -0.065 0.000 0.850 22 Q CB 0.091 28.795 28.738 -0.057 0.000 0.901 22 Q HN 0.152 nan 8.270 nan 0.000 0.422 23 Q N 0.066 119.802 119.800 -0.108 0.000 2.319 23 Q HA 0.073 4.415 4.340 0.002 0.000 0.202 23 Q C -0.427 175.530 176.000 -0.071 0.000 0.896 23 Q CA 0.155 55.902 55.803 -0.093 0.000 0.942 23 Q CB 0.627 29.239 28.738 -0.210 0.000 1.083 23 Q HN 0.289 nan 8.270 nan 0.000 0.510 24 K N 0.997 121.351 120.400 -0.076 0.000 3.311 24 K HA -0.185 4.136 4.320 0.002 0.000 0.270 24 K C -0.512 176.057 176.600 -0.051 0.000 0.927 24 K CA 0.262 56.516 56.287 -0.055 0.000 0.706 24 K CB -1.911 30.571 32.500 -0.029 0.000 1.418 24 K HN 0.270 nan 8.250 nan 0.000 0.459 25 I N 1.834 122.349 120.570 -0.093 0.000 2.436 25 I HA 0.006 4.178 4.170 0.002 0.000 0.289 25 I C -0.522 175.591 176.117 -0.008 0.000 1.083 25 I CA -1.794 59.472 61.300 -0.057 0.000 1.372 25 I CB 0.625 38.533 38.000 -0.153 0.000 1.408 25 I HN 0.105 nan 8.210 nan 0.000 0.516 26 P HA -0.002 nan 4.420 nan 0.000 0.217 26 P C 0.522 177.903 177.300 0.135 0.000 1.151 26 P CA 0.775 63.897 63.100 0.036 0.000 0.828 26 P CB 0.352 31.997 31.700 -0.091 0.000 0.788 27 G N -0.594 108.341 108.800 0.224 0.000 2.682 27 G HA2 0.652 4.613 3.960 0.002 0.000 0.300 27 G HA3 0.652 4.613 3.960 0.002 0.000 0.300 27 G C -1.829 173.332 174.900 0.434 0.000 1.391 27 G CA -0.446 44.856 45.100 0.337 0.000 0.990 27 G HN 0.091 nan 8.290 nan 0.000 0.501 28 M N 1.830 121.710 119.600 0.466 0.000 2.371 28 M HA 0.707 5.188 4.480 0.002 0.000 0.287 28 M C -1.073 175.541 176.300 0.523 0.000 1.149 28 M CA -0.522 55.028 55.300 0.417 0.000 0.929 28 M CB 2.170 34.890 32.600 0.200 0.000 1.683 28 M HN 0.844 nan 8.290 nan 0.000 0.470 29 A N 3.612 126.594 122.820 0.270 0.000 2.355 29 A HA 0.931 5.253 4.320 0.002 0.000 0.324 29 A C -1.558 176.201 177.584 0.291 0.000 1.117 29 A CA -0.633 51.587 52.037 0.306 0.000 0.785 29 A CB 1.743 20.878 19.000 0.226 0.000 1.254 29 A HN 0.650 nan 8.150 nan 0.000 0.453 30 V N 0.404 120.581 119.914 0.439 0.000 2.808 30 V HA 0.754 4.875 4.120 0.002 0.000 0.308 30 V C -0.105 176.260 176.094 0.451 0.000 1.099 30 V CA -0.179 62.375 62.300 0.422 0.000 0.920 30 V CB 1.866 33.978 31.823 0.481 0.000 1.014 30 V HN 1.474 nan 8.190 nan 0.000 0.425 31 A N 3.768 126.788 122.820 0.333 0.000 2.371 31 A HA 0.917 5.239 4.320 0.002 0.000 0.311 31 A C -1.209 176.493 177.584 0.196 0.000 1.068 31 A CA -0.585 51.590 52.037 0.231 0.000 0.744 31 A CB 1.897 21.004 19.000 0.178 0.000 1.239 31 A HN 0.703 nan 8.150 nan 0.000 0.435 32 V N 3.151 123.181 119.914 0.194 0.000 2.448 32 V HA 0.353 4.474 4.120 0.002 0.000 0.295 32 V C -0.810 175.369 176.094 0.141 0.000 1.025 32 V CA -0.300 62.121 62.300 0.201 0.000 0.859 32 V CB 1.398 33.389 31.823 0.281 0.000 0.988 32 V HN 0.719 nan 8.190 nan 0.000 0.431 33 I N 5.791 126.411 120.570 0.084 0.000 2.297 33 I HA 0.317 4.488 4.170 0.002 0.000 0.291 33 I C -0.642 175.570 176.117 0.158 0.000 1.033 33 I CA -0.094 61.223 61.300 0.028 0.000 1.253 33 I CB 0.413 38.372 38.000 -0.068 0.000 1.396 33 I HN 0.562 nan 8.210 nan 0.000 0.476 34 Y N 5.413 125.777 120.300 0.107 0.000 2.331 34 Y HA 0.376 4.927 4.550 0.002 0.000 0.334 34 Y C 0.253 176.218 175.900 0.109 0.000 0.960 34 Y CA -1.000 57.190 58.100 0.149 0.000 1.130 34 Y CB 1.006 39.621 38.460 0.258 0.000 1.164 34 Y HN 0.630 nan 8.280 nan 0.000 0.458 35 Q N 4.416 124.004 119.800 -0.354 0.000 2.443 35 Q HA -0.217 4.125 4.340 0.002 0.000 0.337 35 Q C 0.953 176.871 176.000 -0.137 0.000 1.401 35 Q CA 1.154 56.787 55.803 -0.284 0.000 0.943 35 Q CB -1.314 27.219 28.738 -0.342 0.000 1.177 35 Q HN 1.282 nan 8.270 nan 0.000 0.394 36 G N 0.290 109.012 108.800 -0.130 0.000 2.321 36 G HA2 -0.352 3.609 3.960 0.002 0.000 0.287 36 G HA3 -0.352 3.609 3.960 0.002 0.000 0.287 36 G C -0.167 174.656 174.900 -0.130 0.000 1.018 36 G CA 1.053 46.078 45.100 -0.125 0.000 0.855 36 G HN 0.345 nan 8.290 nan 0.000 0.507 37 K N 0.116 120.425 120.400 -0.153 0.000 2.535 37 K HA 0.438 4.760 4.320 0.002 0.000 0.251 37 K C -2.886 173.389 176.600 -0.541 0.000 0.942 37 K CA -1.898 54.212 56.287 -0.296 0.000 0.798 37 K CB 3.511 35.861 32.500 -0.250 0.000 1.267 37 K HN 0.014 nan 8.250 nan 0.000 0.434 38 P HA 0.276 nan 4.420 nan 0.000 0.294 38 P C -1.519 175.106 177.300 -1.124 0.000 1.294 38 P CA -0.430 62.246 63.100 -0.707 0.000 0.827 38 P CB 0.635 32.014 31.700 -0.534 0.000 0.992 39 Y N 1.413 121.410 120.300 -0.505 0.000 2.361 39 Y HA 0.423 4.974 4.550 0.002 0.000 0.337 39 Y C -0.043 175.454 175.900 -0.671 0.000 0.965 39 Y CA -0.768 57.013 58.100 -0.531 0.000 1.091 39 Y CB 1.691 40.010 38.460 -0.236 0.000 1.182 39 Y HN 0.278 nan 8.280 nan 0.000 0.450 40 Y N 2.578 122.740 120.300 -0.231 0.000 2.361 40 Y HA 0.636 5.187 4.550 0.002 0.000 0.332 40 Y C -0.855 174.670 175.900 -0.624 0.000 1.101 40 Y CA -1.395 56.563 58.100 -0.237 0.000 1.137 40 Y CB 1.013 39.401 38.460 -0.120 0.000 1.207 40 Y HN 0.389 nan 8.280 nan 0.000 0.463 41 F N 0.317 120.330 119.950 0.105 0.000 2.569 41 F HA 0.619 5.147 4.527 0.002 0.000 0.312 41 F C -0.283 175.347 175.800 -0.283 0.000 1.109 41 F CA -0.993 56.870 58.000 -0.227 0.000 0.919 41 F CB 2.332 41.091 39.000 -0.403 0.000 1.211 41 F HN 0.398 nan 8.300 nan 0.000 0.446 42 T N -1.251 113.113 114.554 -0.316 0.000 2.893 42 T HA 0.658 5.010 4.350 0.002 0.000 0.291 42 T C -1.307 173.188 174.700 -0.342 0.000 1.028 42 T CA -0.769 61.254 62.100 -0.127 0.000 0.995 42 T CB 1.871 70.754 68.868 0.025 0.000 1.051 42 T HN 0.582 nan 8.240 nan 0.000 0.470 43 W N 0.018 121.390 121.300 0.121 0.000 3.083 43 W HA 0.524 5.185 4.660 0.002 0.000 0.333 43 W C 0.755 177.283 176.519 0.015 0.000 1.217 43 W CA -0.220 57.157 57.345 0.053 0.000 1.170 43 W CB 1.751 31.236 29.460 0.042 0.000 1.437 43 W HN 1.371 nan 8.180 nan 0.000 0.557 44 G N 0.907 109.780 108.800 0.122 0.000 2.645 44 G HA2 -0.285 3.676 3.960 0.002 0.000 0.239 44 G HA3 -0.285 3.676 3.960 0.002 0.000 0.239 44 G C -1.759 173.044 174.900 -0.161 0.000 1.331 44 G CA -0.498 44.555 45.100 -0.079 0.000 0.890 44 G HN 0.516 nan 8.290 nan 0.000 0.572 45 Y N 0.071 120.462 120.300 0.152 0.000 2.364 45 Y HA 0.567 5.119 4.550 0.002 0.000 0.340 45 Y C 1.427 177.430 175.900 0.173 0.000 0.975 45 Y CA -0.178 58.002 58.100 0.134 0.000 1.089 45 Y CB 1.893 40.398 38.460 0.075 0.000 1.192 45 Y HN 0.862 nan 8.280 nan 0.000 0.454 46 A N 1.201 124.222 122.820 0.335 0.000 1.902 46 A HA -0.125 4.196 4.320 0.002 0.000 0.217 46 A C 0.482 178.269 177.584 0.339 0.000 1.181 46 A CA 1.756 53.939 52.037 0.244 0.000 0.623 46 A CB -0.082 19.006 19.000 0.145 0.000 0.818 46 A HN 0.692 nan 8.150 nan 0.000 0.443 47 D N -1.264 119.332 120.400 0.326 0.000 2.473 47 D HA 0.443 5.084 4.640 0.002 0.000 0.253 47 D C 0.708 177.082 176.300 0.123 0.000 1.233 47 D CA -0.432 53.762 54.000 0.324 0.000 0.908 47 D CB 0.882 41.847 40.800 0.276 0.000 1.170 47 D HN 0.173 nan 8.370 nan 0.000 0.558 48 I N 2.287 122.910 120.570 0.088 0.000 2.142 48 I HA -0.222 3.950 4.170 0.002 0.000 0.240 48 I C 2.464 178.430 176.117 -0.251 0.000 1.078 48 I CA 1.162 62.345 61.300 -0.195 0.000 1.343 48 I CB -0.081 37.712 38.000 -0.345 0.000 1.046 48 I HN 0.427 nan 8.210 nan 0.000 0.405 49 A N 0.599 123.337 122.820 -0.136 0.000 1.933 49 A HA -0.186 4.135 4.320 0.002 0.000 0.218 49 A C 2.139 179.640 177.584 -0.138 0.000 1.175 49 A CA 1.552 53.505 52.037 -0.139 0.000 0.628 49 A CB -0.371 18.553 19.000 -0.125 0.000 0.814 49 A HN 0.360 nan 8.150 nan 0.000 0.444 50 K N -0.546 119.791 120.400 -0.106 0.000 2.387 50 K HA 0.120 4.441 4.320 0.002 0.000 0.198 50 K C -0.492 176.035 176.600 -0.122 0.000 1.022 50 K CA -0.108 56.133 56.287 -0.077 0.000 1.128 50 K CB 0.150 32.647 32.500 -0.005 0.000 0.853 50 K HN 0.388 nan 8.250 nan 0.000 0.523 51 K N 1.933 122.151 120.400 -0.303 0.000 3.356 51 K HA -0.192 4.129 4.320 0.002 0.000 0.270 51 K C -0.649 175.909 176.600 -0.069 0.000 0.901 51 K CA 0.510 56.465 56.287 -0.554 0.000 0.688 51 K CB -0.807 31.427 32.500 -0.443 0.000 1.460 51 K HN 0.176 nan 8.250 nan 0.000 0.458 52 Q N 0.629 120.473 119.800 0.073 0.000 2.314 52 Q HA 0.215 4.557 4.340 0.002 0.000 0.257 52 Q C -2.127 174.087 176.000 0.358 0.000 0.975 52 Q CA -2.065 53.856 55.803 0.197 0.000 0.933 52 Q CB 1.007 29.837 28.738 0.153 0.000 1.195 52 Q HN 0.185 nan 8.270 nan 0.000 0.426 53 P HA 0.060 nan 4.420 nan 0.000 0.274 53 P C -0.235 177.180 177.300 0.191 0.000 1.231 53 P CA -0.339 62.911 63.100 0.250 0.000 0.790 53 P CB 0.809 32.595 31.700 0.143 0.000 0.951 54 V N 2.529 122.554 119.914 0.186 0.000 2.479 54 V HA 0.172 4.293 4.120 0.002 0.000 0.281 54 V C 1.374 177.566 176.094 0.163 0.000 1.031 54 V CA 0.557 62.988 62.300 0.218 0.000 1.038 54 V CB 0.007 32.035 31.823 0.342 0.000 0.981 54 V HN 0.829 nan 8.190 nan 0.000 0.478 55 T N 1.879 116.516 114.554 0.138 0.000 2.804 55 T HA 0.335 4.686 4.350 0.002 0.000 0.272 55 T C 0.614 175.363 174.700 0.081 0.000 0.986 55 T CA -0.598 61.549 62.100 0.078 0.000 0.999 55 T CB 1.478 70.366 68.868 0.034 0.000 1.307 55 T HN 0.479 nan 8.240 nan 0.000 0.586 56 Q N -0.432 119.360 119.800 -0.014 0.000 2.472 56 Q HA 0.026 4.367 4.340 0.002 0.000 0.208 56 Q C 1.634 177.580 176.000 -0.090 0.000 0.958 56 Q CA 0.739 56.486 55.803 -0.092 0.000 0.932 56 Q CB -0.024 28.552 28.738 -0.270 0.000 1.007 56 Q HN 0.582 nan 8.270 nan 0.000 0.508 57 Q N -0.459 119.301 119.800 -0.066 0.000 2.392 57 Q HA 0.066 4.408 4.340 0.002 0.000 0.203 57 Q C 0.006 176.005 176.000 -0.002 0.000 0.917 57 Q CA 0.318 56.062 55.803 -0.099 0.000 0.939 57 Q CB 0.689 29.348 28.738 -0.132 0.000 1.063 57 Q HN 0.074 nan 8.270 nan 0.000 0.516 58 T N 1.374 115.974 114.554 0.077 0.000 2.867 58 T HA 0.100 4.452 4.350 0.002 0.000 0.297 58 T C 0.030 174.799 174.700 0.114 0.000 0.989 58 T CA 0.106 62.250 62.100 0.073 0.000 1.159 58 T CB 0.232 69.144 68.868 0.073 0.000 0.928 58 T HN 0.176 nan 8.240 nan 0.000 0.538 59 L N 4.163 125.411 121.223 0.042 0.000 2.319 59 L HA 0.433 4.775 4.340 0.002 0.000 0.280 59 L C -0.508 176.382 176.870 0.034 0.000 1.099 59 L CA -0.352 54.530 54.840 0.071 0.000 0.828 59 L CB 0.322 42.361 42.059 -0.034 0.000 1.150 59 L HN 0.559 nan 8.230 nan 0.000 0.442 60 F N 1.067 121.074 119.950 0.096 0.000 2.508 60 F HA 0.318 4.846 4.527 0.002 0.000 0.325 60 F C 0.479 176.136 175.800 -0.239 0.000 1.090 60 F CA -0.882 57.158 58.000 0.067 0.000 0.945 60 F CB 1.422 40.575 39.000 0.254 0.000 1.156 60 F HN 0.393 nan 8.300 nan 0.000 0.463 61 E N 3.249 123.096 120.200 -0.589 0.000 2.366 61 E HA 0.075 4.427 4.350 0.002 0.000 0.266 61 E C 0.438 176.990 176.600 -0.079 0.000 1.015 61 E CA 0.102 56.222 56.400 -0.467 0.000 0.906 61 E CB 0.674 29.898 29.700 -0.793 0.000 0.979 61 E HN 0.624 nan 8.360 nan 0.000 0.443 62 L N 2.918 124.153 121.223 0.019 0.000 2.529 62 L HA 0.101 4.443 4.340 0.002 0.000 0.223 62 L C 1.512 178.469 176.870 0.144 0.000 1.113 62 L CA 0.251 55.160 54.840 0.115 0.000 0.861 62 L CB -0.746 41.382 42.059 0.116 0.000 1.012 62 L HN 0.899 nan 8.230 nan 0.000 0.461 63 G N 0.810 109.697 108.800 0.145 0.000 2.684 63 G HA2 -0.421 3.540 3.960 0.002 0.000 0.332 63 G HA3 -0.421 3.540 3.960 0.002 0.000 0.332 63 G C 0.995 176.023 174.900 0.214 0.000 1.306 63 G CA 0.651 45.873 45.100 0.203 0.000 1.002 63 G HN 0.247 nan 8.290 nan 0.000 0.545 64 S N -0.158 115.660 115.700 0.196 0.000 2.500 64 S HA 0.009 4.481 4.470 0.002 0.000 0.239 64 S C 2.388 177.060 174.600 0.120 0.000 0.989 64 S CA 1.293 59.605 58.200 0.186 0.000 0.951 64 S CB -0.153 63.135 63.200 0.146 0.000 0.759 64 S HN 0.654 nan 8.310 nan 0.000 0.523 65 V N 1.578 121.556 119.914 0.106 0.000 2.720 65 V HA -0.144 3.977 4.120 0.002 0.000 0.256 65 V C 2.169 178.327 176.094 0.106 0.000 1.082 65 V CA 1.471 63.807 62.300 0.060 0.000 1.101 65 V CB -0.852 31.036 31.823 0.108 0.000 0.693 65 V HN 0.451 nan 8.190 nan 0.000 0.479 66 S N -0.084 115.722 115.700 0.177 0.000 2.402 66 S HA -0.266 4.205 4.470 0.002 0.000 0.233 66 S C 1.911 176.644 174.600 0.222 0.000 1.030 66 S CA 1.476 59.822 58.200 0.242 0.000 1.003 66 S CB -0.310 62.974 63.200 0.140 0.000 0.813 66 S HN 0.653 nan 8.310 nan 0.000 0.477 67 K N 0.845 121.322 120.400 0.129 0.000 2.211 67 K HA -0.116 4.206 4.320 0.002 0.000 0.204 67 K C 2.437 179.026 176.600 -0.020 0.000 1.047 67 K CA 1.632 57.976 56.287 0.095 0.000 0.935 67 K CB -0.512 32.066 32.500 0.130 0.000 0.728 67 K HN 0.641 nan 8.250 nan 0.000 0.452 68 T N -1.245 113.180 114.554 -0.215 0.000 2.904 68 T HA -0.073 4.278 4.350 0.002 0.000 0.267 68 T C 1.741 176.359 174.700 -0.138 0.000 1.059 68 T CA 0.642 62.431 62.100 -0.520 0.000 1.137 68 T CB -0.361 67.723 68.868 -1.307 0.000 0.879 68 T HN -0.000 nan 8.240 nan 0.000 0.467 69 F N 2.397 122.340 119.950 -0.013 0.000 2.075 69 F HA -0.012 4.516 4.527 0.002 0.000 0.297 69 F C 3.053 178.869 175.800 0.027 0.000 1.113 69 F CA 1.504 59.450 58.000 -0.090 0.000 1.218 69 F CB -1.425 37.418 39.000 -0.263 0.000 0.984 69 F HN 0.114 nan 8.300 nan 0.000 0.472 70 T N -0.279 114.445 114.554 0.284 0.000 2.665 70 T HA -0.200 4.151 4.350 0.002 0.000 0.268 70 T C 2.347 177.212 174.700 0.275 0.000 1.035 70 T CA 1.567 63.857 62.100 0.316 0.000 1.151 70 T CB -1.177 67.875 68.868 0.307 0.000 0.862 70 T HN 0.469 nan 8.240 nan 0.000 0.438 71 G N 0.807 109.723 108.800 0.194 0.000 2.446 71 G HA2 -0.190 3.772 3.960 0.002 0.000 0.217 71 G HA3 -0.190 3.772 3.960 0.002 0.000 0.217 71 G C 1.706 176.735 174.900 0.215 0.000 1.168 71 G CA 0.968 46.171 45.100 0.171 0.000 0.771 71 G HN 0.453 nan 8.290 nan 0.000 0.551 72 V N 0.512 120.568 119.914 0.236 0.000 2.453 72 V HA -0.074 4.047 4.120 0.002 0.000 0.247 72 V C 2.647 178.844 176.094 0.172 0.000 1.048 72 V CA 1.480 63.934 62.300 0.257 0.000 1.049 72 V CB -0.245 31.831 31.823 0.421 0.000 0.672 72 V HN 0.353 nan 8.190 nan 0.000 0.457 73 L N 1.303 122.599 121.223 0.122 0.000 2.083 73 L HA -0.005 4.336 4.340 0.002 0.000 0.209 73 L C 2.287 179.162 176.870 0.008 0.000 1.083 73 L CA 2.428 57.269 54.840 0.001 0.000 0.752 73 L CB -1.197 40.783 42.059 -0.132 0.000 0.899 73 L HN 0.256 nan 8.230 nan 0.000 0.433 74 G N -1.136 107.722 108.800 0.096 0.000 2.402 74 G HA2 -0.172 3.790 3.960 0.002 0.000 0.216 74 G HA3 -0.172 3.790 3.960 0.002 0.000 0.216 74 G C 1.535 176.517 174.900 0.137 0.000 1.162 74 G CA 0.498 45.659 45.100 0.102 0.000 0.777 74 G HN 0.582 nan 8.290 nan 0.000 0.539 75 G N 0.757 109.657 108.800 0.167 0.000 2.440 75 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 75 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 75 G C 1.443 176.396 174.900 0.088 0.000 1.154 75 G CA 1.474 46.657 45.100 0.139 0.000 0.767 75 G HN 0.533 nan 8.290 nan 0.000 0.552 76 D N 0.439 120.876 120.400 0.063 0.000 2.117 76 D HA 0.064 4.706 4.640 0.002 0.000 0.198 76 D C 2.670 178.970 176.300 0.000 0.000 0.982 76 D CA 1.430 55.447 54.000 0.027 0.000 0.828 76 D CB -0.295 40.511 40.800 0.010 0.000 0.967 76 D HN 0.242 nan 8.370 nan 0.000 0.464 77 A N 0.222 123.029 122.820 -0.023 0.000 1.908 77 A HA -0.144 4.178 4.320 0.002 0.000 0.218 77 A C 2.348 179.919 177.584 -0.021 0.000 1.181 77 A CA 1.302 53.307 52.037 -0.053 0.000 0.627 77 A CB -0.858 18.072 19.000 -0.116 0.000 0.818 77 A HN 0.417 nan 8.150 nan 0.000 0.445 78 I N -0.352 120.228 120.570 0.016 0.000 2.179 78 I HA -0.269 3.902 4.170 0.002 0.000 0.242 78 I C 2.901 179.042 176.117 0.040 0.000 1.088 78 I CA 1.128 62.454 61.300 0.043 0.000 1.357 78 I CB -0.288 37.764 38.000 0.086 0.000 1.051 78 I HN 0.348 nan 8.210 nan 0.000 0.409 79 A N 0.524 123.366 122.820 0.038 0.000 2.015 79 A HA -0.134 4.187 4.320 0.002 0.000 0.219 79 A C 2.300 179.895 177.584 0.018 0.000 1.163 79 A CA 1.167 53.223 52.037 0.032 0.000 0.646 79 A CB -0.475 18.545 19.000 0.033 0.000 0.806 79 A HN 0.330 nan 8.150 nan 0.000 0.448 80 R N -1.556 118.948 120.500 0.007 0.000 2.276 80 R HA 0.146 4.487 4.340 0.002 0.000 0.203 80 R C 1.369 177.672 176.300 0.005 0.000 1.017 80 R CA 0.596 56.695 56.100 -0.002 0.000 1.010 80 R CB -0.106 30.183 30.300 -0.017 0.000 0.900 80 R HN 0.674 nan 8.270 nan 0.000 0.469 81 G N 0.929 109.737 108.800 0.014 0.000 2.143 81 G HA2 -0.307 3.654 3.960 0.002 0.000 0.249 81 G HA3 -0.307 3.654 3.960 0.002 0.000 0.249 81 G C 0.520 175.435 174.900 0.024 0.000 0.981 81 G CA 0.499 45.613 45.100 0.023 0.000 0.665 81 G HN 0.439 nan 8.290 nan 0.000 0.528 82 E N -0.522 119.682 120.200 0.006 0.000 2.152 82 E HA 0.214 4.566 4.350 0.002 0.000 0.192 82 E C 1.396 178.011 176.600 0.026 0.000 0.983 82 E CA 1.201 57.603 56.400 0.004 0.000 0.818 82 E CB 0.135 29.809 29.700 -0.043 0.000 0.758 82 E HN 0.938 nan 8.360 nan 0.000 0.467 83 I N -2.795 117.779 120.570 0.006 0.000 2.913 83 I HA 0.460 4.631 4.170 0.002 0.000 0.302 83 I C -1.358 174.801 176.117 0.070 0.000 1.246 83 I CA -1.213 60.104 61.300 0.027 0.000 1.010 83 I CB 2.345 40.221 38.000 -0.207 0.000 1.259 83 I HN -0.367 nan 8.210 nan 0.000 0.434 84 K N 3.581 124.055 120.400 0.124 0.000 2.324 84 K HA 0.527 4.848 4.320 0.002 0.000 0.253 84 K C 0.297 176.975 176.600 0.131 0.000 0.932 84 K CA -0.811 55.546 56.287 0.116 0.000 0.799 84 K CB 2.718 35.283 32.500 0.109 0.000 1.154 84 K HN 0.654 nan 8.250 nan 0.000 0.425 85 L N 1.021 122.317 121.223 0.121 0.000 2.127 85 L HA -0.223 4.118 4.340 0.002 0.000 0.211 85 L C 1.956 178.874 176.870 0.080 0.000 1.089 85 L CA 1.558 56.463 54.840 0.109 0.000 0.757 85 L CB -0.345 41.757 42.059 0.072 0.000 0.899 85 L HN 0.698 nan 8.230 nan 0.000 0.434 86 S N -2.276 113.472 115.700 0.080 0.000 2.607 86 S HA -0.014 4.457 4.470 0.002 0.000 0.224 86 S C 0.436 175.085 174.600 0.081 0.000 0.969 86 S CA -0.283 57.951 58.200 0.057 0.000 0.927 86 S CB -0.598 62.640 63.200 0.063 0.000 0.772 86 S HN 0.222 nan 8.310 nan 0.000 0.533 87 D N 3.909 124.386 120.400 0.129 0.000 2.389 87 D HA 0.302 4.944 4.640 0.002 0.000 0.247 87 D C -2.543 173.844 176.300 0.145 0.000 1.128 87 D CA -1.647 52.445 54.000 0.153 0.000 0.884 87 D CB 0.627 41.611 40.800 0.308 0.000 1.194 87 D HN 0.154 nan 8.370 nan 0.000 0.441 88 P HA -0.008 nan 4.420 nan 0.000 0.266 88 P C 0.841 178.227 177.300 0.143 0.000 1.195 88 P CA 0.069 63.239 63.100 0.115 0.000 0.768 88 P CB 0.528 32.267 31.700 0.065 0.000 0.838 89 T N 1.002 115.672 114.554 0.192 0.000 2.721 89 T HA -0.192 4.160 4.350 0.002 0.000 0.268 89 T C 1.616 176.378 174.700 0.103 0.000 1.038 89 T CA 2.431 64.635 62.100 0.174 0.000 1.145 89 T CB -0.982 67.985 68.868 0.165 0.000 0.858 89 T HN 0.627 nan 8.240 nan 0.000 0.459 90 T N 0.060 114.647 114.554 0.055 0.000 3.072 90 T HA 0.056 4.407 4.350 0.002 0.000 0.266 90 T C 1.723 176.390 174.700 -0.056 0.000 1.127 90 T CA 0.907 63.003 62.100 -0.007 0.000 1.107 90 T CB -0.179 68.686 68.868 -0.005 0.000 0.910 90 T HN 0.402 nan 8.240 nan 0.000 0.513 91 K N 0.405 120.712 120.400 -0.155 0.000 2.103 91 K HA -0.124 4.197 4.320 0.002 0.000 0.207 91 K C 1.193 177.484 176.600 -0.515 0.000 1.048 91 K CA 1.414 57.458 56.287 -0.407 0.000 0.930 91 K CB -0.210 31.880 32.500 -0.682 0.000 0.716 91 K HN 0.582 nan 8.250 nan 0.000 0.444 92 Y N -2.805 117.503 120.300 0.013 0.000 2.458 92 Y HA 0.113 4.664 4.550 0.002 0.000 0.254 92 Y C 0.235 176.159 175.900 0.039 0.000 1.120 92 Y CA -0.688 57.401 58.100 -0.017 0.000 1.282 92 Y CB 0.608 39.020 38.460 -0.081 0.000 1.109 92 Y HN 0.107 nan 8.280 nan 0.000 0.526 93 W N 2.681 123.939 121.300 -0.069 0.000 2.237 93 W HA 0.407 5.068 4.660 0.001 0.000 0.289 93 W C -2.616 173.821 176.519 -0.137 0.000 0.988 93 W CA -3.636 53.633 57.345 -0.126 0.000 1.671 93 W CB 0.986 30.315 29.460 -0.219 0.000 1.746 93 W HN -0.094 nan 8.180 nan 0.000 0.380 94 P HA -0.114 nan 4.420 nan 0.000 0.225 94 P C 1.051 178.294 177.300 -0.094 0.000 1.156 94 P CA 1.454 64.547 63.100 -0.012 0.000 0.787 94 P CB 0.555 32.256 31.700 0.002 0.000 0.802 95 E N -0.735 119.394 120.200 -0.118 0.000 2.472 95 E HA -0.067 4.285 4.350 0.002 0.000 0.200 95 E C 0.507 176.821 176.600 -0.476 0.000 1.046 95 E CA 0.300 56.557 56.400 -0.240 0.000 0.871 95 E CB -0.795 28.817 29.700 -0.148 0.000 0.806 95 E HN 0.108 nan 8.360 nan 0.000 0.533 96 L N 1.594 122.424 121.223 -0.654 0.000 2.384 96 L HA 0.086 4.427 4.340 0.002 0.000 0.258 96 L C 0.972 177.657 176.870 -0.309 0.000 1.266 96 L CA 0.445 54.865 54.840 -0.700 0.000 1.162 96 L CB -0.473 41.012 42.059 -0.957 0.000 1.375 96 L HN 0.061 nan 8.230 nan 0.000 0.420 97 T N -0.743 113.699 114.554 -0.187 0.000 3.067 97 T HA 0.269 4.620 4.350 0.002 0.000 0.257 97 T C 0.999 175.713 174.700 0.023 0.000 1.105 97 T CA 0.266 62.328 62.100 -0.064 0.000 1.104 97 T CB -0.090 68.743 68.868 -0.058 0.000 0.925 97 T HN 0.528 nan 8.240 nan 0.000 0.498 98 A N 2.717 125.581 122.820 0.072 0.000 2.565 98 A HA 0.215 4.536 4.320 0.002 0.000 0.237 98 A C 1.506 179.183 177.584 0.156 0.000 1.053 98 A CA 0.133 52.245 52.037 0.124 0.000 0.755 98 A CB 0.102 19.214 19.000 0.185 0.000 0.980 98 A HN 0.704 nan 8.150 nan 0.000 0.506 99 K N 1.247 121.685 120.400 0.063 0.000 2.504 99 K HA -0.170 4.152 4.320 0.002 0.000 0.195 99 K C 1.021 177.628 176.600 0.012 0.000 1.036 99 K CA 1.546 57.858 56.287 0.042 0.000 0.984 99 K CB -0.156 32.346 32.500 0.004 0.000 0.788 99 K HN 0.795 nan 8.250 nan 0.000 0.488 100 Q N 0.187 119.956 119.800 -0.052 0.000 2.230 100 Q HA -0.071 4.271 4.340 0.002 0.000 0.202 100 Q C 0.977 176.841 176.000 -0.226 0.000 0.963 100 Q CA 1.394 57.055 55.803 -0.236 0.000 0.866 100 Q CB -0.359 28.094 28.738 -0.476 0.000 0.931 100 Q HN 0.463 nan 8.270 nan 0.000 0.452 101 W N 1.582 122.915 121.300 0.056 0.000 2.800 101 W HA 0.053 4.714 4.660 0.002 0.000 0.249 101 W C -0.148 176.418 176.519 0.079 0.000 1.294 101 W CA -0.427 56.979 57.345 0.102 0.000 1.402 101 W CB -0.243 29.264 29.460 0.078 0.000 1.126 101 W HN 0.011 nan 8.180 nan 0.000 0.652 102 N N 0.462 119.288 118.700 0.210 0.000 2.411 102 N HA 0.272 5.013 4.740 0.002 0.000 0.265 102 N C 1.084 176.680 175.510 0.144 0.000 1.266 102 N CA 1.430 54.570 53.050 0.150 0.000 0.889 102 N CB 0.409 38.949 38.487 0.089 0.000 1.069 102 N HN 0.170 nan 8.380 nan 0.000 0.476 103 G N 2.094 110.997 108.800 0.172 0.000 2.195 103 G HA2 -0.286 3.676 3.960 0.002 0.000 0.246 103 G HA3 -0.286 3.676 3.960 0.002 0.000 0.246 103 G C 0.164 175.246 174.900 0.302 0.000 0.984 103 G CA -0.451 44.765 45.100 0.195 0.000 0.633 103 G HN 0.530 nan 8.290 nan 0.000 0.525 104 I N 3.210 123.978 120.570 0.329 0.000 2.308 104 I HA 0.372 4.543 4.170 0.002 0.000 0.293 104 I C 1.270 177.648 176.117 0.435 0.000 1.078 104 I CA 0.333 61.918 61.300 0.474 0.000 1.292 104 I CB 0.871 39.132 38.000 0.434 0.000 1.423 104 I HN 0.320 nan 8.210 nan 0.000 0.493 105 T N 2.889 117.660 114.554 0.362 0.000 2.897 105 T HA 0.433 4.784 4.350 0.002 0.000 0.278 105 T C 1.208 175.979 174.700 0.119 0.000 0.981 105 T CA -0.870 61.295 62.100 0.109 0.000 0.973 105 T CB 1.373 70.164 68.868 -0.128 0.000 1.092 105 T HN 0.392 nan 8.240 nan 0.000 0.543 106 L N 0.221 121.525 121.223 0.135 0.000 2.191 106 L HA 0.006 4.347 4.340 0.002 0.000 0.212 106 L C 2.458 179.379 176.870 0.085 0.000 1.103 106 L CA 0.732 55.700 54.840 0.213 0.000 0.769 106 L CB -0.653 41.568 42.059 0.269 0.000 0.908 106 L HN 0.594 nan 8.230 nan 0.000 0.438 107 L N -0.747 120.445 121.223 -0.052 0.000 2.093 107 L HA -0.201 4.140 4.340 0.002 0.000 0.208 107 L C 2.342 179.130 176.870 -0.137 0.000 1.085 107 L CA 1.820 56.565 54.840 -0.157 0.000 0.755 107 L CB -0.497 41.484 42.059 -0.130 0.000 0.904 107 L HN 0.228 nan 8.230 nan 0.000 0.435 108 H N -1.041 118.039 119.070 0.018 0.000 2.357 108 H HA -0.104 4.453 4.556 0.002 0.000 0.301 108 H C 2.217 177.501 175.328 -0.074 0.000 1.082 108 H CA 1.561 57.605 56.048 -0.006 0.000 1.342 108 H CB -0.113 29.689 29.762 0.065 0.000 1.389 108 H HN 0.293 nan 8.280 nan 0.000 0.511 109 L N 0.281 121.556 121.223 0.087 0.000 2.012 109 L HA -0.205 4.136 4.340 0.002 0.000 0.210 109 L C 2.833 179.551 176.870 -0.253 0.000 1.073 109 L CA 0.992 55.841 54.840 0.016 0.000 0.748 109 L CB -0.573 41.582 42.059 0.159 0.000 0.891 109 L HN 0.356 nan 8.230 nan 0.000 0.431 110 A N -0.155 122.365 122.820 -0.500 0.000 1.969 110 A HA -0.149 4.172 4.320 0.002 0.000 0.218 110 A C 2.152 179.251 177.584 -0.808 0.000 1.169 110 A CA 1.979 53.454 52.037 -0.937 0.000 0.635 110 A CB -0.648 17.561 19.000 -1.317 0.000 0.810 110 A HN 0.531 nan 8.150 nan 0.000 0.445 111 T N -6.567 107.651 114.554 -0.560 0.000 3.092 111 T HA 0.301 4.652 4.350 0.002 0.000 0.258 111 T C 0.191 174.695 174.700 -0.327 0.000 1.031 111 T CA 0.198 62.043 62.100 -0.425 0.000 0.925 111 T CB -0.534 68.241 68.868 -0.155 0.000 1.036 111 T HN 0.600 nan 8.240 nan 0.000 0.544 112 Y N 1.199 121.429 120.300 -0.116 0.000 4.032 112 Y HA -0.240 4.312 4.550 0.003 0.000 0.230 112 Y C 1.095 176.915 175.900 -0.133 0.000 1.202 112 Y CA 0.597 58.641 58.100 -0.093 0.000 1.878 112 Y CB -3.060 35.378 38.460 -0.036 0.000 1.586 112 Y HN 0.610 nan 8.280 nan 0.000 0.673 113 T N -4.522 109.989 114.554 -0.072 0.000 3.293 113 T HA 0.694 5.045 4.350 0.002 0.000 0.276 113 T C 1.286 175.945 174.700 -0.068 0.000 1.003 113 T CA 0.117 62.145 62.100 -0.120 0.000 0.916 113 T CB 0.620 69.264 68.868 -0.374 0.000 1.134 113 T HN 0.478 nan 8.240 nan 0.000 0.530 114 A N 1.109 123.904 122.820 -0.041 0.000 2.168 114 A HA 0.582 4.903 4.320 0.002 0.000 0.215 114 A C 1.850 179.356 177.584 -0.130 0.000 1.152 114 A CA 0.456 52.453 52.037 -0.067 0.000 0.716 114 A CB -0.826 18.144 19.000 -0.049 0.000 0.794 114 A HN 1.551 nan 8.150 nan 0.000 0.465 115 G N -2.519 106.127 108.800 -0.257 0.000 2.245 115 G HA2 0.373 4.335 3.960 0.002 0.000 0.130 115 G HA3 0.373 4.335 3.960 0.002 0.000 0.130 115 G C 0.987 175.304 174.900 -0.972 0.000 1.040 115 G CA 0.237 44.914 45.100 -0.706 0.000 0.713 115 G HN 2.032 nan 8.290 nan 0.000 0.488 116 G N -0.859 107.457 108.800 -0.808 0.000 2.291 116 G HA2 -0.099 3.862 3.960 0.002 0.000 0.271 116 G HA3 -0.099 3.862 3.960 0.002 0.000 0.271 116 G C 0.407 175.231 174.900 -0.126 0.000 1.099 116 G CA 0.202 44.905 45.100 -0.660 0.000 0.919 116 G HN 1.332 nan 8.290 nan 0.000 0.496 117 L N 1.182 122.300 121.223 -0.176 0.000 2.461 117 L HA 0.317 4.659 4.340 0.002 0.000 0.272 117 L C -0.861 175.943 176.870 -0.110 0.000 1.197 117 L CA -1.496 53.131 54.840 -0.355 0.000 0.836 117 L CB 0.521 42.301 42.059 -0.466 0.000 1.105 117 L HN 0.155 nan 8.230 nan 0.000 0.477 118 P HA -0.007 nan 4.420 nan 0.000 0.274 118 P C 0.433 177.711 177.300 -0.036 0.000 1.231 118 P CA -0.499 62.618 63.100 0.028 0.000 0.790 118 P CB 1.038 32.805 31.700 0.111 0.000 0.951 119 L N 0.910 122.098 121.223 -0.058 0.000 2.042 119 L HA -0.133 4.208 4.340 0.002 0.000 0.210 119 L C 0.732 177.535 176.870 -0.112 0.000 1.076 119 L CA 2.023 56.780 54.840 -0.139 0.000 0.749 119 L CB -0.533 41.476 42.059 -0.082 0.000 0.893 119 L HN 0.309 nan 8.230 nan 0.000 0.432 120 Q N -0.306 119.453 119.800 -0.067 0.000 2.348 120 Q HA 0.407 4.748 4.340 0.002 0.000 0.271 120 Q C -0.836 175.086 176.000 -0.130 0.000 1.067 120 Q CA -0.838 54.925 55.803 -0.067 0.000 0.839 120 Q CB 1.957 30.656 28.738 -0.066 0.000 1.354 120 Q HN -0.050 nan 8.270 nan 0.000 0.447 121 V N 3.520 123.337 119.914 -0.162 0.000 2.521 121 V HA 0.124 4.245 4.120 0.002 0.000 0.286 121 V C -1.949 173.930 176.094 -0.358 0.000 1.034 121 V CA -1.118 60.931 62.300 -0.417 0.000 1.045 121 V CB 0.282 31.929 31.823 -0.294 0.000 0.974 121 V HN 0.588 nan 8.190 nan 0.000 0.480 122 P HA -0.030 nan 4.420 nan 0.000 0.265 122 P C 0.838 178.032 177.300 -0.178 0.000 1.187 122 P CA 0.153 63.093 63.100 -0.267 0.000 0.766 122 P CB 0.460 31.996 31.700 -0.273 0.000 0.820 123 D N 2.235 122.577 120.400 -0.097 0.000 2.221 123 D HA -0.173 4.469 4.640 0.002 0.000 0.204 123 D C 1.284 177.555 176.300 -0.048 0.000 0.982 123 D CA 0.994 54.962 54.000 -0.055 0.000 0.857 123 D CB 0.300 41.083 40.800 -0.029 0.000 0.934 123 D HN 0.458 nan 8.370 nan 0.000 0.475 124 E N 0.338 120.505 120.200 -0.055 0.000 2.204 124 E HA -0.093 4.258 4.350 0.002 0.000 0.195 124 E C 1.087 177.668 176.600 -0.031 0.000 0.990 124 E CA 0.147 56.528 56.400 -0.032 0.000 0.821 124 E CB -0.445 29.242 29.700 -0.021 0.000 0.750 124 E HN 0.113 nan 8.360 nan 0.000 0.477 125 V N 2.390 122.264 119.914 -0.067 0.000 2.421 125 V HA 0.019 4.140 4.120 0.002 0.000 0.271 125 V C 1.100 177.181 176.094 -0.022 0.000 1.031 125 V CA 0.634 62.905 62.300 -0.048 0.000 1.032 125 V CB 0.439 32.192 31.823 -0.116 0.000 1.009 125 V HN 0.153 nan 8.190 nan 0.000 0.477 126 K N 2.227 122.630 120.400 0.005 0.000 2.521 126 K HA 0.185 4.506 4.320 0.002 0.000 0.213 126 K C 0.492 177.102 176.600 0.018 0.000 1.223 126 K CA 0.101 56.393 56.287 0.009 0.000 1.013 126 K CB 1.187 33.692 32.500 0.009 0.000 1.017 126 K HN 0.738 nan 8.250 nan 0.000 0.591 127 S N -0.846 114.874 115.700 0.033 0.000 2.671 127 S HA 0.250 4.721 4.470 0.002 0.000 0.299 127 S C 0.954 175.593 174.600 0.066 0.000 1.116 127 S CA -0.520 57.704 58.200 0.041 0.000 0.912 127 S CB 1.738 64.963 63.200 0.042 0.000 1.130 127 S HN 0.034 nan 8.310 nan 0.000 0.501 128 S N 1.176 116.916 115.700 0.067 0.000 2.428 128 S HA -0.089 4.383 4.470 0.002 0.000 0.230 128 S C 1.834 176.533 174.600 0.166 0.000 1.014 128 S CA 1.035 59.298 58.200 0.104 0.000 0.957 128 S CB -1.011 62.232 63.200 0.071 0.000 0.784 128 S HN 0.932 nan 8.310 nan 0.000 0.499 129 S N 2.348 118.123 115.700 0.125 0.000 2.387 129 S HA -0.075 4.396 4.470 0.002 0.000 0.226 129 S C 1.367 176.048 174.600 0.136 0.000 1.026 129 S CA 0.863 59.138 58.200 0.125 0.000 0.972 129 S CB -0.531 62.719 63.200 0.083 0.000 0.814 129 S HN 0.355 nan 8.310 nan 0.000 0.477 130 D N 1.682 122.155 120.400 0.121 0.000 2.144 130 D HA -0.019 4.622 4.640 0.002 0.000 0.199 130 D C 1.891 178.307 176.300 0.194 0.000 0.984 130 D CA 0.698 54.771 54.000 0.123 0.000 0.834 130 D CB -0.295 40.552 40.800 0.078 0.000 0.955 130 D HN 0.289 nan 8.370 nan 0.000 0.465 131 L N 0.358 121.724 121.223 0.238 0.000 2.056 131 L HA -0.134 4.207 4.340 0.002 0.000 0.207 131 L C 2.355 179.554 176.870 0.548 0.000 1.078 131 L CA 0.663 55.733 54.840 0.382 0.000 0.749 131 L CB -0.125 42.147 42.059 0.355 0.000 0.901 131 L HN 0.060 nan 8.230 nan 0.000 0.433 132 L N 0.133 121.616 121.223 0.434 0.000 2.027 132 L HA -0.215 4.127 4.340 0.002 0.000 0.206 132 L C 2.685 179.630 176.870 0.126 0.000 1.074 132 L CA 1.604 56.583 54.840 0.232 0.000 0.745 132 L CB -0.614 41.531 42.059 0.143 0.000 0.898 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 R N -0.550 120.038 120.500 0.148 0.000 2.113 133 R HA -0.289 4.053 4.340 0.002 0.000 0.244 133 R C 2.210 178.604 176.300 0.157 0.000 1.142 133 R CA 2.350 58.523 56.100 0.121 0.000 0.953 133 R CB -1.393 28.978 30.300 0.118 0.000 0.860 133 R HN 0.501 nan 8.270 nan 0.000 0.438 134 F N -0.195 119.792 119.950 0.062 0.000 2.069 134 F HA -0.230 4.299 4.527 0.002 0.000 0.298 134 F C 1.611 177.444 175.800 0.054 0.000 1.113 134 F CA 1.717 59.715 58.000 -0.003 0.000 1.214 134 F CB -0.788 38.127 39.000 -0.141 0.000 0.978 134 F HN 0.099 nan 8.300 nan 0.000 0.474 135 Y N 0.444 120.670 120.300 -0.123 0.000 2.314 135 Y HA -0.136 4.416 4.550 0.003 0.000 0.293 135 Y C 2.627 178.665 175.900 0.231 0.000 1.129 135 Y CA 1.332 59.398 58.100 -0.056 0.000 1.201 135 Y CB -0.795 37.647 38.460 -0.029 0.000 0.999 135 Y HN 0.135 nan 8.280 nan 0.000 0.541 136 Q N 0.349 120.255 119.800 0.177 0.000 2.050 136 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 136 Q C 1.523 177.614 176.000 0.151 0.000 0.980 136 Q CA 1.844 57.738 55.803 0.152 0.000 0.840 136 Q CB -0.602 28.148 28.738 0.019 0.000 0.898 136 Q HN 0.687 nan 8.270 nan 0.000 0.424 137 N N -0.597 118.155 118.700 0.086 0.000 2.416 137 N HA -0.078 4.663 4.740 0.002 0.000 0.177 137 N C 0.281 175.790 175.510 -0.003 0.000 1.036 137 N CA -0.299 52.772 53.050 0.036 0.000 0.901 137 N CB -0.087 38.428 38.487 0.047 0.000 0.976 137 N HN 0.204 nan 8.380 nan 0.000 0.444 138 W N 3.311 124.490 121.300 -0.202 0.000 2.343 138 W HA -0.041 4.620 4.660 0.002 0.000 0.337 138 W C -0.521 175.861 176.519 -0.228 0.000 1.320 138 W CA 0.068 57.249 57.345 -0.274 0.000 1.290 138 W CB 0.478 29.647 29.460 -0.484 0.000 1.206 138 W HN -0.030 nan 8.180 nan 0.000 0.565 139 Q N 7.960 127.198 119.800 -0.937 0.000 2.333 139 Q HA 0.316 4.657 4.340 0.002 0.000 0.265 139 Q C -1.821 173.367 176.000 -1.354 0.000 0.989 139 Q CA -1.940 53.253 55.803 -1.017 0.000 0.842 139 Q CB 1.175 29.622 28.738 -0.485 0.000 1.262 139 Q HN 0.358 nan 8.270 nan 0.000 0.451 140 P HA -0.043 nan 4.420 nan 0.000 0.271 140 P C -0.270 176.706 177.300 -0.539 0.000 1.228 140 P CA 0.335 62.820 63.100 -1.025 0.000 0.797 140 P CB 0.758 31.982 31.700 -0.793 0.000 0.914 141 A N -0.481 122.075 122.820 -0.441 0.000 2.312 141 A HA 0.343 4.664 4.320 0.002 0.000 0.215 141 A C -0.272 177.380 177.584 0.114 0.000 1.256 141 A CA 0.139 52.069 52.037 -0.179 0.000 0.966 141 A CB -0.169 18.743 19.000 -0.146 0.000 1.053 141 A HN 0.683 nan 8.150 nan 0.000 0.510 142 W N -3.017 118.261 121.300 -0.036 0.000 3.018 142 W HA 0.769 5.430 4.660 0.002 0.000 0.382 142 W C -0.128 176.363 176.519 -0.047 0.000 1.161 142 W CA -0.945 56.381 57.345 -0.031 0.000 1.144 142 W CB 0.630 30.092 29.460 0.004 0.000 1.499 142 W HN 0.144 nan 8.180 nan 0.000 0.596 143 A N 2.616 125.579 122.820 0.238 0.000 2.388 143 A HA 0.604 4.925 4.320 0.002 0.000 0.257 143 A C -2.067 175.566 177.584 0.082 0.000 1.095 143 A CA -1.374 50.715 52.037 0.087 0.000 0.791 143 A CB -0.687 18.369 19.000 0.093 0.000 1.029 143 A HN 0.368 nan 8.150 nan 0.000 0.489 144 P HA 0.042 nan 4.420 nan 0.000 0.263 144 P C 0.966 178.135 177.300 -0.218 0.000 1.168 144 P CA 2.009 64.938 63.100 -0.285 0.000 0.759 144 P CB 0.321 31.824 31.700 -0.329 0.000 0.782 145 G N 1.962 110.592 108.800 -0.284 0.000 2.143 145 G HA2 -0.282 3.679 3.960 0.002 0.000 0.249 145 G HA3 -0.282 3.679 3.960 0.002 0.000 0.249 145 G C 0.692 175.850 174.900 0.430 0.000 0.981 145 G CA 0.720 45.921 45.100 0.169 0.000 0.665 145 G HN 0.710 nan 8.290 nan 0.000 0.528 146 T N -4.091 110.698 114.554 0.392 0.000 3.019 146 T HA 0.486 4.838 4.350 0.002 0.000 0.247 146 T C 0.681 175.662 174.700 0.468 0.000 0.992 146 T CA 1.158 63.511 62.100 0.422 0.000 1.036 146 T CB 0.655 69.682 68.868 0.265 0.000 1.063 146 T HN 0.794 nan 8.240 nan 0.000 0.476 147 Q N 0.629 120.649 119.800 0.367 0.000 2.268 147 Q HA 0.415 4.756 4.340 0.002 0.000 0.266 147 Q C -1.311 174.811 176.000 0.204 0.000 1.006 147 Q CA -0.813 55.115 55.803 0.208 0.000 0.824 147 Q CB 2.352 30.857 28.738 -0.389 0.000 1.306 147 Q HN 0.332 nan 8.270 nan 0.000 0.424 148 R N 3.236 123.754 120.500 0.031 0.000 2.438 148 R HA 0.385 4.726 4.340 0.002 0.000 0.287 148 R C -1.433 174.973 176.300 0.178 0.000 1.077 148 R CA -0.154 55.913 56.100 -0.056 0.000 1.034 148 R CB 0.510 30.706 30.300 -0.174 0.000 0.993 148 R HN 0.545 nan 8.270 nan 0.000 0.459 149 L N 6.168 127.531 121.223 0.233 0.000 2.504 149 L HA 0.208 4.549 4.340 0.002 0.000 0.265 149 L C -1.386 175.525 176.870 0.068 0.000 0.975 149 L CA -0.776 54.197 54.840 0.221 0.000 0.864 149 L CB 0.957 43.243 42.059 0.379 0.000 1.212 149 L HN 0.603 nan 8.230 nan 0.000 0.416 150 Y N 5.038 125.230 120.300 -0.181 0.000 2.969 150 Y HA 0.332 4.884 4.550 0.002 0.000 0.339 150 Y C -0.197 175.530 175.900 -0.288 0.000 1.272 150 Y CA 0.634 58.386 58.100 -0.580 0.000 1.577 150 Y CB 0.259 38.445 38.460 -0.457 0.000 1.234 150 Y HN 0.845 nan 8.280 nan 0.000 0.590 151 A N 5.849 127.987 122.820 -1.136 0.000 2.500 151 A HA 0.299 4.620 4.320 0.002 0.000 0.291 151 A C 0.025 177.427 177.584 -0.302 0.000 1.048 151 A CA -0.798 50.869 52.037 -0.617 0.000 0.791 151 A CB 0.602 19.496 19.000 -0.177 0.000 1.309 151 A HN 0.757 nan 8.150 nan 0.000 0.397 152 N N 1.170 119.709 118.700 -0.268 0.000 2.223 152 N HA -0.147 4.594 4.740 0.002 0.000 0.185 152 N C 1.983 177.541 175.510 0.080 0.000 1.016 152 N CA 1.918 54.977 53.050 0.016 0.000 0.863 152 N CB -0.037 38.519 38.487 0.114 0.000 0.983 152 N HN 0.860 nan 8.380 nan 0.000 0.429 153 S N -1.191 114.548 115.700 0.065 0.000 2.515 153 S HA 0.060 4.532 4.470 0.002 0.000 0.231 153 S C 1.954 176.689 174.600 0.225 0.000 0.987 153 S CA 0.815 59.124 58.200 0.180 0.000 0.936 153 S CB 0.073 63.377 63.200 0.174 0.000 0.766 153 S HN 0.194 nan 8.310 nan 0.000 0.528 154 S N 1.201 116.982 115.700 0.135 0.000 2.357 154 S HA 0.184 4.655 4.470 0.002 0.000 0.209 154 S C 1.637 176.288 174.600 0.086 0.000 1.023 154 S CA 0.447 58.716 58.200 0.114 0.000 0.933 154 S CB -0.595 62.675 63.200 0.116 0.000 0.897 154 S HN 0.470 nan 8.310 nan 0.000 0.529 155 I N 1.915 122.532 120.570 0.078 0.000 2.264 155 I HA -0.023 4.149 4.170 0.002 0.000 0.248 155 I C 2.101 178.280 176.117 0.104 0.000 1.111 155 I CA 1.747 63.074 61.300 0.044 0.000 1.382 155 I CB -0.708 37.339 38.000 0.079 0.000 1.060 155 I HN 0.431 nan 8.210 nan 0.000 0.418 156 G N 0.351 109.190 108.800 0.064 0.000 2.421 156 G HA2 -0.269 3.692 3.960 0.002 0.000 0.216 156 G HA3 -0.269 3.692 3.960 0.002 0.000 0.216 156 G C 1.592 176.432 174.900 -0.099 0.000 1.171 156 G CA 0.936 46.007 45.100 -0.048 0.000 0.775 156 G HN 0.424 nan 8.290 nan 0.000 0.543 157 L N -0.127 121.085 121.223 -0.019 0.000 2.083 157 L HA 0.079 4.421 4.340 0.002 0.000 0.209 157 L C 2.451 179.240 176.870 -0.135 0.000 1.083 157 L CA 1.668 56.428 54.840 -0.134 0.000 0.752 157 L CB -0.649 41.288 42.059 -0.204 0.000 0.899 157 L HN 0.250 nan 8.230 nan 0.000 0.433 158 F N 0.307 120.161 119.950 -0.160 0.000 2.095 158 F HA -0.108 4.420 4.527 0.002 0.000 0.298 158 F C 2.170 177.876 175.800 -0.157 0.000 1.104 158 F CA 1.851 59.761 58.000 -0.150 0.000 1.232 158 F CB -1.000 37.919 39.000 -0.134 0.000 0.987 158 F HN 0.114 nan 8.300 nan 0.000 0.475 159 G N -0.269 108.415 108.800 -0.194 0.000 2.440 159 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 159 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 159 G C 1.783 176.493 174.900 -0.317 0.000 1.154 159 G CA 0.887 45.839 45.100 -0.246 0.000 0.767 159 G HN 0.651 nan 8.290 nan 0.000 0.552 160 A N 0.168 122.743 122.820 -0.408 0.000 1.968 160 A HA 0.232 4.554 4.320 0.002 0.000 0.217 160 A C 2.398 179.769 177.584 -0.356 0.000 1.169 160 A CA 1.021 52.836 52.037 -0.370 0.000 0.638 160 A CB -0.234 18.517 19.000 -0.415 0.000 0.812 160 A HN 0.357 nan 8.150 nan 0.000 0.446 161 L N -1.127 119.849 121.223 -0.412 0.000 2.162 161 L HA -0.015 4.326 4.340 0.002 0.000 0.205 161 L C 2.918 179.467 176.870 -0.534 0.000 1.086 161 L CA 0.760 55.356 54.840 -0.407 0.000 0.778 161 L CB -0.503 41.372 42.059 -0.305 0.000 0.928 161 L HN 0.382 nan 8.230 nan 0.000 0.446 162 A N 0.275 122.703 122.820 -0.654 0.000 2.131 162 A HA -0.126 4.196 4.320 0.002 0.000 0.220 162 A C 2.059 179.379 177.584 -0.440 0.000 1.158 162 A CA 1.800 53.427 52.037 -0.683 0.000 0.665 162 A CB -0.625 17.844 19.000 -0.885 0.000 0.795 162 A HN 0.371 nan 8.150 nan 0.000 0.460 163 V N -4.718 115.008 119.914 -0.313 0.000 3.660 163 V HA 0.120 4.241 4.120 0.002 0.000 0.276 163 V C 1.656 177.637 176.094 -0.187 0.000 1.317 163 V CA 0.532 62.704 62.300 -0.214 0.000 1.097 163 V CB -0.229 31.517 31.823 -0.129 0.000 0.863 163 V HN 0.220 nan 8.190 nan 0.000 0.438 164 K N 1.545 121.818 120.400 -0.212 0.000 2.020 164 K HA -0.110 4.211 4.320 0.002 0.000 0.212 164 K C 0.173 176.727 176.600 -0.078 0.000 1.050 164 K CA 2.293 58.503 56.287 -0.127 0.000 0.929 164 K CB -1.903 30.552 32.500 -0.074 0.000 0.714 164 K HN 0.448 nan 8.250 nan 0.000 0.443 165 P HA -0.133 nan 4.420 nan 0.000 0.218 165 P C 1.396 178.665 177.300 -0.050 0.000 1.146 165 P CA 1.573 64.656 63.100 -0.028 0.000 0.813 165 P CB -0.074 31.608 31.700 -0.029 0.000 0.778 166 S N -1.917 113.732 115.700 -0.085 0.000 2.481 166 S HA 0.091 4.562 4.470 0.002 0.000 0.231 166 S C 1.909 176.467 174.600 -0.070 0.000 0.996 166 S CA 0.886 59.037 58.200 -0.082 0.000 0.942 166 S CB -1.353 61.780 63.200 -0.112 0.000 0.768 166 S HN 0.288 nan 8.310 nan 0.000 0.520 167 G N 0.862 109.623 108.800 -0.066 0.000 2.245 167 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 167 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 167 G C 0.068 174.927 174.900 -0.068 0.000 0.985 167 G CA 0.571 45.636 45.100 -0.057 0.000 0.625 167 G HN 0.582 nan 8.290 nan 0.000 0.536 168 L N 1.775 122.947 121.223 -0.086 0.000 2.436 168 L HA 0.512 4.853 4.340 0.002 0.000 0.265 168 L C 1.572 178.386 176.870 -0.092 0.000 1.168 168 L CA -0.064 54.719 54.840 -0.096 0.000 0.815 168 L CB 1.059 43.043 42.059 -0.125 0.000 1.109 168 L HN 0.440 nan 8.230 nan 0.000 0.462 169 S N 0.800 116.452 115.700 -0.081 0.000 2.584 169 S HA 0.005 4.476 4.470 0.002 0.000 0.270 169 S C 0.891 175.451 174.600 -0.067 0.000 1.346 169 S CA -0.363 57.802 58.200 -0.058 0.000 1.018 169 S CB 0.421 63.594 63.200 -0.044 0.000 0.899 169 S HN 0.550 nan 8.310 nan 0.000 0.542 170 F N 1.367 121.217 119.950 -0.166 0.000 2.120 170 F HA -0.141 4.387 4.527 0.002 0.000 0.300 170 F C 2.485 178.172 175.800 -0.189 0.000 1.095 170 F CA 2.327 60.215 58.000 -0.187 0.000 1.249 170 F CB -0.353 38.533 39.000 -0.191 0.000 0.995 170 F HN 0.957 nan 8.300 nan 0.000 0.480 171 E N -0.569 119.586 120.200 -0.075 0.000 2.077 171 E HA -0.249 4.102 4.350 0.002 0.000 0.193 171 E C 2.175 178.624 176.600 -0.253 0.000 0.989 171 E CA 1.157 57.464 56.400 -0.155 0.000 0.800 171 E CB -0.190 29.496 29.700 -0.023 0.000 0.746 171 E HN 0.405 nan 8.360 nan 0.000 0.452 172 Q N 0.072 119.757 119.800 -0.191 0.000 2.079 172 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 172 Q C 2.075 177.920 176.000 -0.259 0.000 0.974 172 Q CA 1.452 57.146 55.803 -0.183 0.000 0.840 172 Q CB -0.324 28.339 28.738 -0.125 0.000 0.898 172 Q HN 0.396 nan 8.270 nan 0.000 0.430 173 A N 0.302 122.931 122.820 -0.319 0.000 1.898 173 A HA -0.186 4.135 4.320 0.002 0.000 0.216 173 A C 2.101 179.391 177.584 -0.491 0.000 1.181 173 A CA 1.718 53.541 52.037 -0.356 0.000 0.620 173 A CB -0.426 18.365 19.000 -0.348 0.000 0.819 173 A HN 0.351 nan 8.150 nan 0.000 0.442 174 M N -0.785 118.384 119.600 -0.718 0.000 2.117 174 M HA -0.144 4.338 4.480 0.002 0.000 0.262 174 M C 2.148 177.883 176.300 -0.942 0.000 1.065 174 M CA 2.267 57.006 55.300 -0.936 0.000 1.114 174 M CB -0.462 31.431 32.600 -1.178 0.000 1.361 174 M HN 0.434 nan 8.290 nan 0.000 0.408 175 Q N -0.562 118.859 119.800 -0.631 0.000 2.050 175 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 175 Q C 2.004 177.862 176.000 -0.238 0.000 0.980 175 Q CA 2.803 58.397 55.803 -0.349 0.000 0.840 175 Q CB -0.633 28.019 28.738 -0.142 0.000 0.898 175 Q HN 0.684 nan 8.270 nan 0.000 0.424 176 T N -2.890 111.532 114.554 -0.220 0.000 3.057 176 T HA 0.144 4.495 4.350 0.002 0.000 0.254 176 T C 1.489 176.104 174.700 -0.141 0.000 1.094 176 T CA 0.207 62.220 62.100 -0.144 0.000 1.088 176 T CB 0.060 68.859 68.868 -0.114 0.000 0.934 176 T HN 0.255 nan 8.240 nan 0.000 0.497 177 R N -0.137 120.246 120.500 -0.195 0.000 2.254 177 R HA 0.368 4.709 4.340 0.002 0.000 0.193 177 R C 1.523 177.752 176.300 -0.117 0.000 0.929 177 R CA 0.344 56.356 56.100 -0.147 0.000 1.038 177 R CB 0.426 30.628 30.300 -0.163 0.000 1.009 177 R HN 0.295 nan 8.270 nan 0.000 0.512 178 V N -0.738 119.064 119.914 -0.186 0.000 3.134 178 V HA 0.020 4.142 4.120 0.002 0.000 0.222 178 V C 1.461 177.580 176.094 0.042 0.000 1.247 178 V CA 0.493 62.745 62.300 -0.079 0.000 1.281 178 V CB -0.327 31.405 31.823 -0.151 0.000 1.169 178 V HN -0.037 nan 8.190 nan 0.000 0.512 179 F N 1.564 121.427 119.950 -0.145 0.000 2.069 179 F HA -0.170 4.359 4.527 0.003 0.000 0.298 179 F C 2.629 178.336 175.800 -0.154 0.000 1.113 179 F CA 1.567 59.446 58.000 -0.201 0.000 1.214 179 F CB -1.261 37.526 39.000 -0.355 0.000 0.978 179 F HN 0.199 nan 8.300 nan 0.000 0.474 180 Q N -0.195 119.629 119.800 0.040 0.000 2.020 180 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 180 Q C -0.226 175.775 176.000 0.002 0.000 0.982 180 Q CA 1.790 57.586 55.803 -0.012 0.000 0.838 180 Q CB -1.584 27.131 28.738 -0.038 0.000 0.899 180 Q HN 0.273 nan 8.270 nan 0.000 0.423 181 P HA -0.160 nan 4.420 nan 0.000 0.216 181 P C 0.876 178.200 177.300 0.040 0.000 1.150 181 P CA 1.252 64.362 63.100 0.017 0.000 0.837 181 P CB -0.019 31.692 31.700 0.018 0.000 0.786 182 L N -1.587 119.686 121.223 0.082 0.000 2.599 182 L HA 0.084 4.425 4.340 0.002 0.000 0.230 182 L C 0.492 177.403 176.870 0.069 0.000 1.141 182 L CA 0.322 55.227 54.840 0.109 0.000 0.877 182 L CB -0.745 41.450 42.059 0.227 0.000 1.009 182 L HN -0.016 nan 8.230 nan 0.000 0.447 183 K N 0.648 121.063 120.400 0.025 0.000 3.125 183 K HA -0.163 4.158 4.320 0.002 0.000 0.268 183 K C -0.379 176.191 176.600 -0.049 0.000 1.078 183 K CA 0.319 56.595 56.287 -0.018 0.000 0.775 183 K CB -1.625 30.872 32.500 -0.005 0.000 1.253 183 K HN 0.279 nan 8.250 nan 0.000 0.486 184 L N 1.152 122.322 121.223 -0.088 0.000 2.389 184 L HA 0.165 4.506 4.340 0.002 0.000 0.265 184 L C 1.137 177.747 176.870 -0.433 0.000 1.167 184 L CA -0.437 54.273 54.840 -0.216 0.000 1.045 184 L CB 0.276 42.180 42.059 -0.258 0.000 1.351 184 L HN 0.212 nan 8.230 nan 0.000 0.419 185 N N 0.135 118.593 118.700 -0.402 0.000 2.412 185 N HA -0.015 4.726 4.740 0.002 0.000 0.184 185 N C 0.376 175.370 175.510 -0.860 0.000 1.101 185 N CA 0.577 53.265 53.050 -0.604 0.000 0.881 185 N CB 0.412 38.607 38.487 -0.487 0.000 0.969 185 N HN 0.627 nan 8.380 nan 0.000 0.459 186 H N -0.806 118.021 119.070 -0.405 0.000 2.505 186 H HA 0.277 4.834 4.556 0.002 0.000 0.260 186 H C -0.573 174.426 175.328 -0.548 0.000 1.168 186 H CA -0.089 55.827 56.048 -0.220 0.000 0.945 186 H CB 0.474 30.234 29.762 -0.004 0.000 1.800 186 H HN -0.157 nan 8.280 nan 0.000 0.586 187 T N 0.599 114.454 114.554 -1.166 0.000 2.786 187 T HA 0.294 4.646 4.350 0.002 0.000 0.283 187 T C -0.925 172.787 174.700 -1.647 0.000 0.992 187 T CA -0.637 60.706 62.100 -1.261 0.000 0.954 187 T CB 0.870 68.864 68.868 -1.458 0.000 0.934 187 T HN 0.273 nan 8.240 nan 0.000 0.440 188 W N 1.775 122.750 121.300 -0.542 0.000 2.950 188 W HA 0.593 5.255 4.660 0.002 0.000 0.340 188 W C 0.660 177.025 176.519 -0.256 0.000 1.139 188 W CA -0.922 56.217 57.345 -0.343 0.000 1.188 188 W CB 1.014 30.297 29.460 -0.296 0.000 1.426 188 W HN 0.477 nan 8.180 nan 0.000 0.531 189 I N 1.419 122.061 120.570 0.119 0.000 2.731 189 I HA -0.016 4.155 4.170 0.002 0.000 0.260 189 I C 0.201 176.317 176.117 -0.003 0.000 1.138 189 I CA 0.790 62.114 61.300 0.039 0.000 1.461 189 I CB -0.036 38.004 38.000 0.068 0.000 1.128 189 I HN 0.301 nan 8.210 nan 0.000 0.438 190 N N 0.934 119.653 118.700 0.030 0.000 2.399 190 N HA 0.260 5.002 4.740 0.002 0.000 0.280 190 N C -0.883 174.533 175.510 -0.156 0.000 1.008 190 N CA -0.303 52.707 53.050 -0.066 0.000 0.894 190 N CB 2.886 41.342 38.487 -0.052 0.000 1.273 190 N HN -0.248 nan 8.380 nan 0.000 0.486 191 V N 4.422 124.156 119.914 -0.299 0.000 2.446 191 V HA 0.129 4.251 4.120 0.002 0.000 0.276 191 V C -1.548 174.245 176.094 -0.501 0.000 1.030 191 V CA -0.917 61.082 62.300 -0.502 0.000 1.033 191 V CB 0.063 31.508 31.823 -0.631 0.000 0.993 191 V HN 0.521 nan 8.190 nan 0.000 0.477 192 P HA 0.227 nan 4.420 nan 0.000 0.272 192 P C -2.240 174.831 177.300 -0.382 0.000 1.223 192 P CA -1.774 60.991 63.100 -0.558 0.000 0.784 192 P CB 0.322 31.553 31.700 -0.781 0.000 0.923 193 P HA -0.201 nan 4.420 nan 0.000 0.218 193 P C 1.349 178.557 177.300 -0.154 0.000 1.146 193 P CA 2.054 65.059 63.100 -0.158 0.000 0.820 193 P CB -0.453 31.179 31.700 -0.112 0.000 0.778 194 A N -0.384 122.318 122.820 -0.198 0.000 2.121 194 A HA -0.157 4.165 4.320 0.002 0.000 0.218 194 A C 1.879 179.385 177.584 -0.131 0.000 1.154 194 A CA 1.357 53.307 52.037 -0.145 0.000 0.679 194 A CB -0.562 18.355 19.000 -0.138 0.000 0.795 194 A HN 0.155 nan 8.150 nan 0.000 0.458 195 E N -1.206 118.868 120.200 -0.209 0.000 2.526 195 E HA 0.007 4.359 4.350 0.002 0.000 0.208 195 E C 1.265 177.801 176.600 -0.107 0.000 0.997 195 E CA 0.117 56.420 56.400 -0.161 0.000 0.961 195 E CB 0.274 29.801 29.700 -0.287 0.000 1.030 195 E HN 0.582 nan 8.360 nan 0.000 0.483 196 E N 2.616 122.759 120.200 -0.094 0.000 2.160 196 E HA -0.207 4.144 4.350 0.002 0.000 0.195 196 E C 1.908 178.530 176.600 0.037 0.000 0.991 196 E CA 1.552 57.945 56.400 -0.011 0.000 0.810 196 E CB -0.076 29.614 29.700 -0.017 0.000 0.742 196 E HN 0.289 nan 8.360 nan 0.000 0.466 197 K N -0.617 119.795 120.400 0.021 0.000 2.211 197 K HA -0.064 4.258 4.320 0.002 0.000 0.203 197 K C 1.058 177.688 176.600 0.051 0.000 1.050 197 K CA 1.443 57.755 56.287 0.042 0.000 0.945 197 K CB -0.063 32.455 32.500 0.030 0.000 0.732 197 K HN -0.033 nan 8.250 nan 0.000 0.451 198 N N -0.144 118.580 118.700 0.039 0.000 2.280 198 N HA -0.046 4.696 4.740 0.002 0.000 0.192 198 N C -0.820 174.736 175.510 0.076 0.000 1.109 198 N CA 0.081 53.157 53.050 0.043 0.000 0.855 198 N CB 0.091 38.589 38.487 0.018 0.000 0.974 198 N HN 0.210 nan 8.380 nan 0.000 0.482 199 Y N 2.670 122.907 120.300 -0.105 0.000 2.504 199 Y HA 0.469 5.020 4.550 0.002 0.000 0.351 199 Y C 0.204 176.031 175.900 -0.122 0.000 0.988 199 Y CA -1.945 56.055 58.100 -0.166 0.000 1.239 199 Y CB -0.534 37.764 38.460 -0.271 0.000 1.128 199 Y HN -0.017 nan 8.280 nan 0.000 0.525 200 A N 6.020 128.893 122.820 0.087 0.000 2.520 200 A HA 0.083 4.404 4.320 0.002 0.000 0.235 200 A C -0.524 177.065 177.584 0.008 0.000 1.065 200 A CA -0.183 51.869 52.037 0.025 0.000 0.764 200 A CB 0.070 19.006 19.000 -0.107 0.000 1.002 200 A HN 0.875 nan 8.150 nan 0.000 0.502 201 W N 0.602 121.880 121.300 -0.036 0.000 2.313 201 W HA 0.491 5.152 4.660 0.002 0.000 0.328 201 W C 0.903 177.095 176.519 -0.545 0.000 1.197 201 W CA 0.594 57.728 57.345 -0.352 0.000 1.235 201 W CB 1.160 30.271 29.460 -0.582 0.000 1.158 201 W HN 0.946 nan 8.180 nan 0.000 0.578 202 G N 1.105 109.678 108.800 -0.378 0.000 2.504 202 G HA2 0.460 4.421 3.960 0.002 0.000 0.288 202 G HA3 0.460 4.421 3.960 0.002 0.000 0.288 202 G C -2.147 172.282 174.900 -0.785 0.000 1.182 202 G CA -0.437 44.171 45.100 -0.820 0.000 0.894 202 G HN 0.402 nan 8.290 nan 0.000 0.521 203 Y N -0.159 120.053 120.300 -0.146 0.000 2.327 203 Y HA 0.462 5.013 4.550 0.002 0.000 0.325 203 Y C 0.424 176.315 175.900 -0.015 0.000 0.999 203 Y CA -0.770 57.300 58.100 -0.050 0.000 1.195 203 Y CB 1.860 40.297 38.460 -0.038 0.000 1.132 203 Y HN 0.457 nan 8.280 nan 0.000 0.455 204 R N 2.658 123.217 120.500 0.098 0.000 2.393 204 R HA 0.311 4.652 4.340 0.002 0.000 0.315 204 R C -0.420 175.926 176.300 0.078 0.000 0.952 204 R CA -0.430 55.720 56.100 0.084 0.000 0.842 204 R CB 0.716 31.052 30.300 0.061 0.000 1.163 204 R HN 0.858 nan 8.270 nan 0.000 0.450 205 E N 2.796 123.040 120.200 0.072 0.000 2.199 205 E HA -0.293 4.058 4.350 0.002 0.000 0.208 205 E C 0.671 177.305 176.600 0.056 0.000 1.310 205 E CA 0.734 57.166 56.400 0.053 0.000 0.709 205 E CB -1.063 28.659 29.700 0.037 0.000 1.127 205 E HN 1.179 nan 8.360 nan 0.000 0.354 206 G N -0.019 108.833 108.800 0.086 0.000 2.302 206 G HA2 -0.410 3.552 3.960 0.002 0.000 0.263 206 G HA3 -0.410 3.552 3.960 0.002 0.000 0.263 206 G C 0.331 175.312 174.900 0.136 0.000 0.995 206 G CA 0.929 46.082 45.100 0.088 0.000 0.622 206 G HN 0.330 nan 8.290 nan 0.000 0.538 207 K N 1.220 121.674 120.400 0.090 0.000 2.249 207 K HA 0.622 4.944 4.320 0.002 0.000 0.280 207 K C 0.488 177.073 176.600 -0.025 0.000 1.033 207 K CA 0.146 56.448 56.287 0.025 0.000 0.946 207 K CB 1.411 33.904 32.500 -0.012 0.000 1.005 207 K HN 0.469 nan 8.250 nan 0.000 0.469 208 A N 2.895 125.609 122.820 -0.177 0.000 2.354 208 A HA 0.396 4.717 4.320 0.002 0.000 0.281 208 A C -0.023 177.394 177.584 -0.279 0.000 1.174 208 A CA -0.518 51.223 52.037 -0.494 0.000 0.828 208 A CB -0.061 18.481 19.000 -0.763 0.000 1.099 208 A HN 0.533 nan 8.150 nan 0.000 0.516 209 V N 0.871 120.737 119.914 -0.080 0.000 3.102 209 V HA 0.745 4.866 4.120 0.002 0.000 0.312 209 V C -0.577 175.640 176.094 0.205 0.000 1.135 209 V CA -0.872 61.506 62.300 0.131 0.000 1.022 209 V CB 1.439 33.315 31.823 0.089 0.000 1.056 209 V HN 0.946 nan 8.190 nan 0.000 0.436 210 H N -0.577 118.617 119.070 0.207 0.000 2.821 210 H HA 0.646 5.203 4.556 0.002 0.000 0.373 210 H C -0.659 174.756 175.328 0.146 0.000 1.165 210 H CA -0.935 55.167 56.048 0.091 0.000 1.154 210 H CB 2.292 31.960 29.762 -0.157 0.000 1.765 210 H HN 0.791 nan 8.280 nan 0.000 0.549 211 V N 1.972 122.063 119.914 0.296 0.000 2.928 211 V HA -0.060 4.061 4.120 0.002 0.000 0.307 211 V C 0.066 176.272 176.094 0.187 0.000 1.105 211 V CA 0.673 63.104 62.300 0.218 0.000 1.223 211 V CB 1.112 33.061 31.823 0.211 0.000 0.930 211 V HN 0.723 nan 8.190 nan 0.000 0.499 212 S N 6.276 122.074 115.700 0.163 0.000 2.554 212 S HA 0.506 4.978 4.470 0.002 0.000 0.278 212 S C -2.359 172.337 174.600 0.161 0.000 1.242 212 S CA -0.827 57.456 58.200 0.139 0.000 1.051 212 S CB 1.312 64.573 63.200 0.101 0.000 0.986 212 S HN 0.796 nan 8.310 nan 0.000 0.502 213 P HA 0.321 nan 4.420 nan 0.000 0.264 213 P C -0.298 177.058 177.300 0.095 0.000 1.193 213 P CA 0.100 63.249 63.100 0.082 0.000 0.763 213 P CB 0.409 32.138 31.700 0.047 0.000 0.810 214 G N 1.227 110.085 108.800 0.096 0.000 2.690 214 G HA2 0.597 4.558 3.960 0.002 0.000 0.291 214 G HA3 0.597 4.558 3.960 0.002 0.000 0.291 214 G C -1.315 173.598 174.900 0.021 0.000 1.403 214 G CA -0.684 44.478 45.100 0.103 0.000 0.864 214 G HN 0.540 nan 8.290 nan 0.000 0.480 215 A N 0.156 122.979 122.820 0.005 0.000 2.477 215 A HA 0.535 4.856 4.320 0.002 0.000 0.246 215 A C 1.297 178.842 177.584 -0.064 0.000 1.078 215 A CA 0.174 52.193 52.037 -0.030 0.000 0.770 215 A CB -0.383 18.601 19.000 -0.026 0.000 1.011 215 A HN 1.671 nan 8.150 nan 0.000 0.494 216 L N 0.586 121.735 121.223 -0.122 0.000 3.843 216 L HA -0.313 4.029 4.340 0.002 0.000 0.411 216 L C 1.043 177.706 176.870 -0.346 0.000 1.205 216 L CA 0.617 55.332 54.840 -0.210 0.000 0.945 216 L CB -1.849 40.137 42.059 -0.121 0.000 1.929 216 L HN 1.006 nan 8.230 nan 0.000 0.934 217 D N 0.137 120.288 120.400 -0.415 0.000 2.144 217 D HA -0.136 4.505 4.640 0.002 0.000 0.199 217 D C 1.956 177.859 176.300 -0.663 0.000 0.984 217 D CA 1.413 54.903 54.000 -0.851 0.000 0.834 217 D CB -0.038 40.403 40.800 -0.598 0.000 0.955 217 D HN 0.467 nan 8.370 nan 0.000 0.465 218 A N 0.755 123.344 122.820 -0.384 0.000 1.902 218 A HA -0.201 4.120 4.320 0.002 0.000 0.217 218 A C 2.113 179.559 177.584 -0.230 0.000 1.181 218 A CA 1.809 53.718 52.037 -0.213 0.000 0.623 218 A CB -0.670 18.292 19.000 -0.063 0.000 0.818 218 A HN 0.193 nan 8.150 nan 0.000 0.443 219 E N -0.573 119.304 120.200 -0.539 0.000 2.208 219 E HA 0.123 4.474 4.350 0.002 0.000 0.193 219 E C 1.881 178.365 176.600 -0.192 0.000 0.988 219 E CA 1.224 57.269 56.400 -0.593 0.000 0.828 219 E CB -0.150 29.079 29.700 -0.785 0.000 0.763 219 E HN 0.606 nan 8.360 nan 0.000 0.478 220 A N -0.662 122.031 122.820 -0.211 0.000 2.070 220 A HA 0.129 4.450 4.320 0.002 0.000 0.202 220 A C 0.911 178.576 177.584 0.136 0.000 1.277 220 A CA 0.447 52.484 52.037 -0.001 0.000 0.872 220 A CB 0.110 19.153 19.000 0.072 0.000 0.933 220 A HN 0.380 nan 8.150 nan 0.000 0.475 221 Y N -4.131 116.197 120.300 0.047 0.000 2.957 221 Y HA 0.464 5.015 4.550 0.002 0.000 0.274 221 Y C 0.961 176.878 175.900 0.028 0.000 1.065 221 Y CA -0.314 57.820 58.100 0.057 0.000 1.273 221 Y CB -0.359 38.143 38.460 0.069 0.000 1.358 221 Y HN 0.018 nan 8.280 nan 0.000 0.585 222 G N 0.923 109.654 108.800 -0.116 0.000 3.337 222 G HA2 0.378 4.339 3.960 0.002 0.000 0.246 222 G HA3 0.378 4.339 3.960 0.002 0.000 0.246 222 G C -0.303 174.557 174.900 -0.065 0.000 1.131 222 G CA 0.054 45.102 45.100 -0.086 0.000 0.773 222 G HN 0.101 nan 8.290 nan 0.000 0.544 223 V N 0.549 120.428 119.914 -0.058 0.000 2.607 223 V HA 0.436 4.558 4.120 0.002 0.000 0.289 223 V C -0.332 175.665 176.094 -0.161 0.000 1.053 223 V CA -0.435 61.781 62.300 -0.140 0.000 0.996 223 V CB 1.547 33.228 31.823 -0.236 0.000 0.995 223 V HN 0.134 nan 8.190 nan 0.000 0.476 224 K N 2.349 122.616 120.400 -0.221 0.000 2.324 224 K HA 0.779 5.100 4.320 0.002 0.000 0.253 224 K C -0.522 175.957 176.600 -0.201 0.000 0.932 224 K CA -0.185 55.973 56.287 -0.216 0.000 0.799 224 K CB 2.009 34.298 32.500 -0.351 0.000 1.154 224 K HN 0.678 nan 8.250 nan 0.000 0.425 225 S N 0.029 115.679 115.700 -0.083 0.000 2.685 225 S HA 0.671 5.143 4.470 0.002 0.000 0.282 225 S C -1.180 173.492 174.600 0.120 0.000 1.159 225 S CA -0.698 57.466 58.200 -0.060 0.000 0.833 225 S CB 1.018 64.151 63.200 -0.112 0.000 1.151 225 S HN 0.684 nan 8.310 nan 0.000 0.485 226 T N -0.042 114.577 114.554 0.108 0.000 2.944 226 T HA 0.512 4.863 4.350 0.002 0.000 0.284 226 T C 1.202 176.002 174.700 0.166 0.000 1.010 226 T CA -0.557 61.648 62.100 0.175 0.000 1.025 226 T CB 0.914 69.825 68.868 0.072 0.000 1.079 226 T HN 0.415 nan 8.240 nan 0.000 0.516 227 I N 0.743 121.424 120.570 0.185 0.000 2.361 227 I HA -0.059 4.112 4.170 0.002 0.000 0.251 227 I C 2.328 178.574 176.117 0.215 0.000 1.133 227 I CA 1.505 62.922 61.300 0.195 0.000 1.413 227 I CB -0.479 37.657 38.000 0.226 0.000 1.073 227 I HN 0.839 nan 8.210 nan 0.000 0.424 228 E N 0.040 120.256 120.200 0.026 0.000 2.028 228 E HA -0.226 4.126 4.350 0.002 0.000 0.191 228 E C 1.767 178.449 176.600 0.137 0.000 0.988 228 E CA 1.507 57.901 56.400 -0.010 0.000 0.799 228 E CB -0.158 29.405 29.700 -0.229 0.000 0.755 228 E HN 0.462 nan 8.360 nan 0.000 0.447 229 D N 0.106 120.561 120.400 0.092 0.000 2.149 229 D HA -0.143 4.498 4.640 0.002 0.000 0.198 229 D C 1.776 178.187 176.300 0.184 0.000 0.990 229 D CA 0.958 55.013 54.000 0.093 0.000 0.839 229 D CB -0.036 40.755 40.800 -0.015 0.000 0.948 229 D HN 0.078 nan 8.370 nan 0.000 0.460 230 M N 0.137 119.864 119.600 0.211 0.000 2.296 230 M HA 0.018 4.500 4.480 0.002 0.000 0.265 230 M C 2.092 178.571 176.300 0.298 0.000 1.064 230 M CA 0.567 56.049 55.300 0.304 0.000 1.109 230 M CB -0.963 31.797 32.600 0.265 0.000 1.396 230 M HN -0.014 nan 8.290 nan 0.000 0.430 231 A N -0.488 122.483 122.820 0.251 0.000 1.897 231 A HA -0.139 4.183 4.320 0.002 0.000 0.215 231 A C 2.353 180.002 177.584 0.108 0.000 1.181 231 A CA 1.471 53.611 52.037 0.172 0.000 0.620 231 A CB -0.539 18.586 19.000 0.208 0.000 0.821 231 A HN 0.398 nan 8.150 nan 0.000 0.443 232 R N -1.069 119.523 120.500 0.153 0.000 2.091 232 R HA -0.184 4.158 4.340 0.002 0.000 0.238 232 R C 2.127 178.516 176.300 0.148 0.000 1.136 232 R CA 1.848 58.018 56.100 0.117 0.000 0.959 232 R CB -0.421 29.958 30.300 0.131 0.000 0.856 232 R HN 0.817 nan 8.270 nan 0.000 0.437 233 W N 0.330 121.654 121.300 0.039 0.000 2.335 233 W HA -0.224 4.437 4.660 0.002 0.000 0.311 233 W C 1.380 177.859 176.519 -0.068 0.000 1.213 233 W CA 1.541 58.908 57.345 0.035 0.000 1.274 233 W CB -0.113 29.423 29.460 0.127 0.000 1.148 233 W HN 0.001 nan 8.180 nan 0.000 0.498 234 V N 0.963 120.785 119.914 -0.154 0.000 2.515 234 V HA -0.319 3.802 4.120 0.002 0.000 0.250 234 V C 2.279 178.046 176.094 -0.545 0.000 1.058 234 V CA 2.340 64.361 62.300 -0.465 0.000 1.064 234 V CB -1.139 30.546 31.823 -0.231 0.000 0.675 234 V HN 0.203 nan 8.190 nan 0.000 0.461 235 Q N 0.771 120.390 119.800 -0.302 0.000 2.079 235 Q HA -0.149 4.192 4.340 0.002 0.000 0.200 235 Q C 2.304 178.110 176.000 -0.324 0.000 0.974 235 Q CA 2.213 57.850 55.803 -0.278 0.000 0.840 235 Q CB -0.391 28.253 28.738 -0.158 0.000 0.898 235 Q HN 0.602 nan 8.270 nan 0.000 0.430 236 S N 0.748 116.274 115.700 -0.290 0.000 2.383 236 S HA -0.115 4.356 4.470 0.002 0.000 0.229 236 S C 1.537 175.865 174.600 -0.453 0.000 1.030 236 S CA 1.350 59.377 58.200 -0.288 0.000 1.002 236 S CB -0.376 62.723 63.200 -0.168 0.000 0.829 236 S HN 0.499 nan 8.310 nan 0.000 0.467 237 N N 0.946 119.199 118.700 -0.746 0.000 2.376 237 N HA 0.145 4.886 4.740 0.002 0.000 0.177 237 N C 1.628 176.609 175.510 -0.882 0.000 1.024 237 N CA 0.425 52.945 53.050 -0.883 0.000 0.893 237 N CB -0.124 37.637 38.487 -1.210 0.000 0.980 237 N HN 0.323 nan 8.380 nan 0.000 0.439 238 L N 0.679 121.356 121.223 -0.910 0.000 2.005 238 L HA -0.044 4.298 4.340 0.002 0.000 0.207 238 L C 1.132 177.818 176.870 -0.306 0.000 1.072 238 L CA 1.168 55.682 54.840 -0.544 0.000 0.744 238 L CB 0.047 41.837 42.059 -0.447 0.000 0.895 238 L HN -0.068 nan 8.230 nan 0.000 0.433 239 K N -0.443 119.788 120.400 -0.282 0.000 2.606 239 K HA 0.192 4.513 4.320 0.002 0.000 0.196 239 K C -1.823 174.677 176.600 -0.167 0.000 1.048 239 K CA -1.429 54.745 56.287 -0.187 0.000 1.017 239 K CB 1.240 33.646 32.500 -0.156 0.000 1.413 239 K HN -0.080 nan 8.250 nan 0.000 0.568 240 P HA -0.149 nan 4.420 nan 0.000 0.218 240 P C 1.074 178.326 177.300 -0.080 0.000 1.149 240 P CA 0.909 63.937 63.100 -0.121 0.000 0.817 240 P CB 0.212 31.849 31.700 -0.105 0.000 0.785 241 L N -0.325 120.853 121.223 -0.074 0.000 2.447 241 L HA -0.129 4.212 4.340 0.002 0.000 0.225 241 L C 1.548 178.387 176.870 -0.052 0.000 1.148 241 L CA 1.158 55.965 54.840 -0.055 0.000 0.808 241 L CB -1.006 41.022 42.059 -0.051 0.000 0.928 241 L HN -0.086 nan 8.230 nan 0.000 0.448 242 D N -0.080 120.283 120.400 -0.062 0.000 2.349 242 D HA 0.150 4.792 4.640 0.002 0.000 0.224 242 D C 0.573 176.848 176.300 -0.042 0.000 1.029 242 D CA 0.493 54.461 54.000 -0.054 0.000 0.879 242 D CB 0.145 40.906 40.800 -0.065 0.000 0.906 242 D HN 0.229 nan 8.370 nan 0.000 0.528 243 I N 1.168 121.714 120.570 -0.040 0.000 2.342 243 I HA 0.070 4.241 4.170 0.002 0.000 0.291 243 I C 1.317 177.423 176.117 -0.017 0.000 1.010 243 I CA -0.362 60.923 61.300 -0.024 0.000 1.308 243 I CB 1.197 39.186 38.000 -0.019 0.000 1.400 243 I HN -0.274 nan 8.210 nan 0.000 0.488 244 N N 3.690 122.382 118.700 -0.013 0.000 2.354 244 N HA -0.074 4.667 4.740 0.002 0.000 0.179 244 N C 0.172 175.676 175.510 -0.009 0.000 1.021 244 N CA 0.684 53.727 53.050 -0.012 0.000 0.887 244 N CB 0.110 38.591 38.487 -0.011 0.000 0.974 244 N HN 0.570 nan 8.380 nan 0.000 0.437 245 E N 0.845 121.041 120.200 -0.006 0.000 2.152 245 E HA 0.080 4.431 4.350 0.002 0.000 0.285 245 E C 0.404 177.002 176.600 -0.004 0.000 1.043 245 E CA -0.236 56.160 56.400 -0.006 0.000 0.839 245 E CB 1.692 31.388 29.700 -0.006 0.000 1.069 245 E HN -0.099 nan 8.360 nan 0.000 0.399 246 K N 2.349 122.746 120.400 -0.005 0.000 2.211 246 K HA -0.127 4.194 4.320 0.002 0.000 0.203 246 K C 1.808 178.410 176.600 0.002 0.000 1.050 246 K CA 1.859 58.144 56.287 -0.003 0.000 0.945 246 K CB -0.207 32.290 32.500 -0.004 0.000 0.732 246 K HN 0.679 nan 8.250 nan 0.000 0.451 247 T N -1.463 113.093 114.554 0.002 0.000 3.014 247 T HA -0.057 4.294 4.350 0.002 0.000 0.263 247 T C 1.676 176.385 174.700 0.016 0.000 1.078 247 T CA 0.599 62.703 62.100 0.008 0.000 1.135 247 T CB -0.182 68.687 68.868 0.001 0.000 0.895 247 T HN 0.088 nan 8.240 nan 0.000 0.480 248 L N 1.544 122.776 121.223 0.015 0.000 2.027 248 L HA 0.048 4.390 4.340 0.002 0.000 0.206 248 L C 2.827 179.715 176.870 0.031 0.000 1.074 248 L CA 1.937 56.796 54.840 0.032 0.000 0.745 248 L CB -1.157 40.923 42.059 0.035 0.000 0.898 248 L HN 0.434 nan 8.230 nan 0.000 0.433 249 Q N -0.929 118.878 119.800 0.012 0.000 2.077 249 Q HA -0.298 4.043 4.340 0.002 0.000 0.206 249 Q C 2.150 178.153 176.000 0.005 0.000 0.989 249 Q CA 2.340 58.141 55.803 -0.003 0.000 0.853 249 Q CB -0.143 28.588 28.738 -0.012 0.000 0.907 249 Q HN 0.663 nan 8.270 nan 0.000 0.418 250 Q N -0.720 119.090 119.800 0.016 0.000 2.187 250 Q HA -0.031 4.311 4.340 0.002 0.000 0.199 250 Q C 2.031 178.061 176.000 0.051 0.000 0.957 250 Q CA 0.951 56.770 55.803 0.026 0.000 0.857 250 Q CB -0.140 28.613 28.738 0.025 0.000 0.929 250 Q HN 0.587 nan 8.270 nan 0.000 0.453 251 G N 1.336 110.171 108.800 0.058 0.000 2.476 251 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 251 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 251 G C 1.394 176.361 174.900 0.111 0.000 1.164 251 G CA 0.781 45.934 45.100 0.089 0.000 0.768 251 G HN 0.239 nan 8.290 nan 0.000 0.560 252 I N 0.223 120.840 120.570 0.077 0.000 2.226 252 I HA -0.207 3.965 4.170 0.002 0.000 0.245 252 I C 2.954 179.102 176.117 0.052 0.000 1.100 252 I CA 1.340 62.673 61.300 0.055 0.000 1.374 252 I CB -0.538 37.438 38.000 -0.040 0.000 1.057 252 I HN 0.310 nan 8.210 nan 0.000 0.413 253 Q N 0.591 120.412 119.800 0.034 0.000 2.079 253 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 253 Q C 2.432 178.478 176.000 0.076 0.000 0.974 253 Q CA 1.250 57.069 55.803 0.028 0.000 0.840 253 Q CB -0.044 28.700 28.738 0.009 0.000 0.898 253 Q HN 0.490 nan 8.270 nan 0.000 0.430 254 L N 0.113 121.404 121.223 0.114 0.000 2.046 254 L HA -0.198 4.144 4.340 0.002 0.000 0.208 254 L C 2.505 179.548 176.870 0.287 0.000 1.077 254 L CA 0.958 55.911 54.840 0.188 0.000 0.747 254 L CB -0.678 41.497 42.059 0.194 0.000 0.896 254 L HN 0.225 nan 8.230 nan 0.000 0.432 255 A N -0.648 122.329 122.820 0.262 0.000 1.997 255 A HA -0.276 4.045 4.320 0.002 0.000 0.221 255 A C 2.126 179.939 177.584 0.381 0.000 1.172 255 A CA 1.773 54.011 52.037 0.335 0.000 0.645 255 A CB -0.434 18.802 19.000 0.393 0.000 0.813 255 A HN 0.550 nan 8.150 nan 0.000 0.454 256 Q N -0.177 119.770 119.800 0.245 0.000 2.280 256 Q HA 0.174 4.515 4.340 0.002 0.000 0.201 256 Q C 0.058 176.119 176.000 0.101 0.000 0.890 256 Q CA -0.316 55.573 55.803 0.144 0.000 0.947 256 Q CB 0.312 29.055 28.738 0.007 0.000 1.081 256 Q HN 0.569 nan 8.270 nan 0.000 0.502 257 S N 0.760 116.533 115.700 0.121 0.000 2.589 257 S HA 0.231 4.702 4.470 0.002 0.000 0.265 257 S C 0.050 174.597 174.600 -0.089 0.000 1.342 257 S CA -0.106 58.038 58.200 -0.094 0.000 1.005 257 S CB 0.534 63.529 63.200 -0.340 0.000 0.909 257 S HN 0.234 nan 8.310 nan 0.000 0.555 258 R N 0.914 121.278 120.500 -0.228 0.000 2.288 258 R HA 0.298 4.639 4.340 0.002 0.000 0.326 258 R C -0.707 175.546 176.300 -0.079 0.000 0.959 258 R CA -0.199 55.892 56.100 -0.016 0.000 0.834 258 R CB 0.512 30.786 30.300 -0.042 0.000 1.157 258 R HN 0.675 nan 8.270 nan 0.000 0.470 259 Y N 0.391 120.828 120.300 0.228 0.000 2.458 259 Y HA 0.201 4.752 4.550 0.002 0.000 0.254 259 Y C 0.292 176.421 175.900 0.383 0.000 1.120 259 Y CA -0.158 58.087 58.100 0.242 0.000 1.282 259 Y CB 0.916 39.496 38.460 0.200 0.000 1.109 259 Y HN 0.482 nan 8.280 nan 0.000 0.526 260 W N 1.252 122.738 121.300 0.310 0.000 3.707 260 W HA 0.323 4.984 4.660 0.002 0.000 0.294 260 W C -1.946 174.717 176.519 0.240 0.000 1.248 260 W CA -0.933 56.563 57.345 0.252 0.000 1.217 260 W CB 1.544 31.148 29.460 0.240 0.000 1.306 260 W HN -0.178 nan 8.180 nan 0.000 0.532 261 Q N 3.438 123.177 119.800 -0.101 0.000 2.333 261 Q HA 0.485 4.826 4.340 0.002 0.000 0.268 261 Q C -1.281 174.661 176.000 -0.096 0.000 1.007 261 Q CA -0.031 55.721 55.803 -0.085 0.000 0.810 261 Q CB 1.963 30.637 28.738 -0.107 0.000 1.264 261 Q HN 0.334 nan 8.270 nan 0.000 0.452 262 T N 2.954 117.559 114.554 0.085 0.000 2.985 262 T HA 0.621 4.972 4.350 0.002 0.000 0.315 262 T C 0.421 175.140 174.700 0.032 0.000 1.001 262 T CA 0.618 62.817 62.100 0.165 0.000 1.016 262 T CB 0.515 69.626 68.868 0.405 0.000 0.993 262 T HN 1.083 nan 8.240 nan 0.000 0.454 263 G N 4.915 113.704 108.800 -0.018 0.000 2.556 263 G HA2 -0.260 3.701 3.960 0.002 0.000 0.283 263 G HA3 -0.260 3.701 3.960 0.002 0.000 0.283 263 G C 0.461 175.285 174.900 -0.127 0.000 1.177 263 G CA 0.504 45.575 45.100 -0.048 0.000 0.978 263 G HN 0.654 nan 8.290 nan 0.000 0.554 264 D N 1.210 121.544 120.400 -0.110 0.000 2.355 264 D HA 0.146 4.788 4.640 0.002 0.000 0.218 264 D C 1.483 177.624 176.300 -0.265 0.000 1.004 264 D CA 1.235 55.142 54.000 -0.156 0.000 0.880 264 D CB -0.033 40.730 40.800 -0.062 0.000 0.911 264 D HN 0.590 nan 8.370 nan 0.000 0.528 265 M N -0.644 118.837 119.600 -0.199 0.000 2.318 265 M HA 0.436 4.917 4.480 0.002 0.000 0.347 265 M C -1.206 174.974 176.300 -0.200 0.000 1.175 265 M CA -0.553 54.694 55.300 -0.089 0.000 1.075 265 M CB 1.180 33.856 32.600 0.127 0.000 1.614 265 M HN -0.293 nan 8.290 nan 0.000 0.456 266 Y N 0.769 121.204 120.300 0.226 0.000 2.420 266 Y HA 0.587 5.138 4.550 0.002 0.000 0.334 266 Y C -0.209 175.874 175.900 0.305 0.000 1.094 266 Y CA -0.508 57.738 58.100 0.244 0.000 1.126 266 Y CB 1.487 40.054 38.460 0.178 0.000 1.217 266 Y HN 0.681 nan 8.280 nan 0.000 0.462 267 Q N 1.491 121.598 119.800 0.511 0.000 2.290 267 Q HA 0.606 4.947 4.340 0.002 0.000 0.259 267 Q C -0.183 176.106 176.000 0.482 0.000 0.941 267 Q CA -0.307 55.769 55.803 0.454 0.000 0.912 267 Q CB 1.344 30.342 28.738 0.433 0.000 1.244 267 Q HN 0.893 nan 8.270 nan 0.000 0.441 268 G N 2.485 111.534 108.800 0.415 0.000 2.971 268 G HA2 0.521 4.482 3.960 0.002 0.000 0.235 268 G HA3 0.521 4.482 3.960 0.002 0.000 0.235 268 G C -1.030 173.986 174.900 0.194 0.000 1.351 268 G CA -0.948 44.422 45.100 0.449 0.000 1.039 268 G HN 0.605 nan 8.290 nan 0.000 0.563 269 L N 1.303 122.607 121.223 0.135 0.000 2.295 269 L HA 0.435 4.776 4.340 0.002 0.000 0.288 269 L C 1.483 178.374 176.870 0.036 0.000 1.079 269 L CA 0.567 55.370 54.840 -0.062 0.000 0.830 269 L CB 0.286 42.292 42.059 -0.087 0.000 1.200 269 L HN 1.062 nan 8.230 nan 0.000 0.438 270 G N 2.189 110.979 108.800 -0.017 0.000 4.655 270 G HA2 -0.312 3.649 3.960 0.002 0.000 0.220 270 G HA3 -0.312 3.649 3.960 0.002 0.000 0.220 270 G C 0.032 174.948 174.900 0.026 0.000 1.403 270 G CA -0.111 44.972 45.100 -0.029 0.000 0.931 270 G HN 0.540 nan 8.290 nan 0.000 0.654 271 W N 2.519 123.901 121.300 0.136 0.000 2.170 271 W HA 0.535 5.196 4.660 0.002 0.000 0.342 271 W C 0.856 177.469 176.519 0.158 0.000 1.294 271 W CA -0.008 57.410 57.345 0.121 0.000 1.246 271 W CB 0.346 29.869 29.460 0.104 0.000 1.156 271 W HN 0.367 nan 8.180 nan 0.000 0.572 272 E N 1.814 122.293 120.200 0.464 0.000 2.227 272 E HA 0.584 4.935 4.350 0.002 0.000 0.268 272 E C -0.807 176.084 176.600 0.484 0.000 0.907 272 E CA -1.132 55.525 56.400 0.429 0.000 0.786 272 E CB 1.709 31.622 29.700 0.356 0.000 1.191 272 E HN 0.188 nan 8.360 nan 0.000 0.411 273 M N 1.950 121.808 119.600 0.430 0.000 2.550 273 M HA 0.479 4.960 4.480 0.002 0.000 0.292 273 M C -1.581 174.974 176.300 0.425 0.000 1.221 273 M CA -0.378 55.133 55.300 0.352 0.000 0.873 273 M CB 1.783 34.526 32.600 0.238 0.000 1.727 273 M HN 0.292 nan 8.290 nan 0.000 0.459 274 L N 0.588 122.036 121.223 0.376 0.000 2.388 274 L HA 0.538 4.879 4.340 0.002 0.000 0.264 274 L C -0.757 176.334 176.870 0.369 0.000 0.998 274 L CA -0.703 54.367 54.840 0.383 0.000 0.817 274 L CB 1.891 44.091 42.059 0.235 0.000 1.338 274 L HN 0.549 nan 8.230 nan 0.000 0.414 275 D N 1.110 121.727 120.400 0.362 0.000 2.455 275 D HA -0.058 4.583 4.640 0.002 0.000 0.241 275 D C -0.899 175.590 176.300 0.315 0.000 1.138 275 D CA 0.371 54.535 54.000 0.275 0.000 0.877 275 D CB 1.048 41.980 40.800 0.221 0.000 1.187 275 D HN 0.361 nan 8.370 nan 0.000 0.451 276 W N 4.395 125.762 121.300 0.112 0.000 2.469 276 W HA 0.296 4.957 4.660 0.002 0.000 0.320 276 W C -2.279 174.291 176.519 0.085 0.000 1.086 276 W CA -1.735 55.684 57.345 0.122 0.000 1.211 276 W CB 1.407 30.953 29.460 0.143 0.000 1.298 276 W HN 0.243 nan 8.180 nan 0.000 0.525 277 P HA 0.383 nan 4.420 nan 0.000 0.284 277 P C -0.965 176.064 177.300 -0.452 0.000 1.258 277 P CA -0.137 62.288 63.100 -1.125 0.000 0.824 277 P CB 1.992 33.020 31.700 -1.120 0.000 1.038 278 V N -1.025 118.658 119.914 -0.386 0.000 3.130 278 V HA 0.587 4.709 4.120 0.002 0.000 0.310 278 V C -0.341 175.586 176.094 -0.278 0.000 1.158 278 V CA -1.090 61.078 62.300 -0.219 0.000 1.029 278 V CB 1.922 33.676 31.823 -0.116 0.000 1.057 278 V HN 0.432 nan 8.190 nan 0.000 0.436 279 N N 1.671 120.139 118.700 -0.387 0.000 2.495 279 N HA 0.459 5.200 4.740 0.002 0.000 0.280 279 N C -2.026 173.035 175.510 -0.748 0.000 1.168 279 N CA -1.850 50.792 53.050 -0.680 0.000 0.978 279 N CB 1.616 39.804 38.487 -0.499 0.000 1.191 279 N HN 0.408 nan 8.380 nan 0.000 0.497 280 P HA -0.149 nan 4.420 nan 0.000 0.217 280 P C 0.600 177.679 177.300 -0.368 0.000 1.148 280 P CA 1.316 64.032 63.100 -0.640 0.000 0.828 280 P CB 0.236 31.594 31.700 -0.570 0.000 0.783 281 D N -0.540 119.651 120.400 -0.349 0.000 2.084 281 D HA -0.123 4.518 4.640 0.002 0.000 0.194 281 D C 1.695 177.888 176.300 -0.179 0.000 0.990 281 D CA 1.295 55.162 54.000 -0.222 0.000 0.826 281 D CB -1.103 39.576 40.800 -0.201 0.000 0.971 281 D HN 0.124 nan 8.370 nan 0.000 0.453 282 S N 0.869 116.445 115.700 -0.206 0.000 2.383 282 S HA -0.075 4.396 4.470 0.002 0.000 0.229 282 S C 2.269 176.794 174.600 -0.125 0.000 1.030 282 S CA 0.571 58.680 58.200 -0.152 0.000 1.002 282 S CB -0.291 62.813 63.200 -0.159 0.000 0.829 282 S HN 0.317 nan 8.310 nan 0.000 0.467 283 I N 0.554 121.015 120.570 -0.182 0.000 2.546 283 I HA -0.017 4.154 4.170 0.002 0.000 0.255 283 I C 0.442 176.558 176.117 -0.001 0.000 1.163 283 I CA 0.345 61.568 61.300 -0.128 0.000 1.457 283 I CB -0.108 37.724 38.000 -0.280 0.000 1.092 283 I HN 0.172 nan 8.210 nan 0.000 0.434 298 E N 2.687 122.889 120.200 0.004 0.000 2.180 298 E HA 0.361 4.713 4.350 0.002 0.000 0.283 298 E C 0.032 176.504 176.600 -0.213 0.000 1.061 298 E CA -0.085 56.339 56.400 0.041 0.000 0.861 298 E CB 1.334 31.229 29.700 0.325 0.000 1.056 298 E HN 0.381 nan 8.360 nan 0.000 0.407 299 K N 0.312 120.302 120.400 -0.682 0.000 2.551 299 K HA 0.652 4.973 4.320 0.002 0.000 0.269 299 K C -1.204 174.527 176.600 -1.447 0.000 0.949 299 K CA -0.923 54.848 56.287 -0.861 0.000 0.849 299 K CB 1.569 33.839 32.500 -0.383 0.000 1.411 299 K HN 0.324 nan 8.250 nan 0.000 0.432 300 A N 2.339 124.526 122.820 -1.054 0.000 2.313 300 A HA 0.533 4.854 4.320 0.002 0.000 0.261 300 A C -0.254 177.235 177.584 -0.158 0.000 1.090 300 A CA -0.702 51.080 52.037 -0.425 0.000 0.807 300 A CB -0.061 18.986 19.000 0.079 0.000 1.055 300 A HN 0.654 nan 8.150 nan 0.000 0.492 301 I N 1.495 122.080 120.570 0.025 0.000 2.437 301 I HA 0.280 4.451 4.170 0.002 0.000 0.279 301 I C -0.563 175.581 176.117 0.046 0.000 1.028 301 I CA -0.079 61.236 61.300 0.024 0.000 1.142 301 I CB 1.571 39.595 38.000 0.040 0.000 1.266 301 I HN 0.599 nan 8.210 nan 0.000 0.461 302 T N 3.861 118.436 114.554 0.035 0.000 2.812 302 T HA 0.560 4.912 4.350 0.002 0.000 0.282 302 T C -1.850 172.862 174.700 0.020 0.000 0.990 302 T CA -1.372 60.755 62.100 0.044 0.000 0.960 302 T CB 1.338 70.248 68.868 0.071 0.000 0.948 302 T HN 0.312 nan 8.240 nan 0.000 0.438 303 P HA 0.334 nan 4.420 nan 0.000 0.272 303 P C -2.820 174.454 177.300 -0.042 0.000 1.240 303 P CA -1.468 61.634 63.100 0.003 0.000 0.791 303 P CB -0.412 31.286 31.700 -0.003 0.000 0.978 304 P HA 0.019 nan 4.420 nan 0.000 0.268 304 P C -0.228 176.942 177.300 -0.216 0.000 1.204 304 P CA 0.188 63.127 63.100 -0.267 0.000 0.768 304 P CB -0.102 31.172 31.700 -0.709 0.000 0.842 305 T N 6.329 120.769 114.554 -0.189 0.000 2.831 305 T HA 0.114 4.465 4.350 0.002 0.000 0.291 305 T C -1.967 172.632 174.700 -0.169 0.000 0.981 305 T CA -0.382 61.623 62.100 -0.158 0.000 1.174 305 T CB -0.808 67.956 68.868 -0.173 0.000 0.929 305 T HN 0.357 nan 8.240 nan 0.000 0.532 306 P HA 0.190 nan 4.420 nan 0.000 0.269 306 P C -0.428 176.818 177.300 -0.090 0.000 1.217 306 P CA -0.544 62.499 63.100 -0.095 0.000 0.783 306 P CB 0.317 31.979 31.700 -0.063 0.000 0.898 307 A N 2.213 124.994 122.820 -0.065 0.000 2.572 307 A HA 0.049 4.370 4.320 0.002 0.000 0.256 307 A C 0.211 177.753 177.584 -0.070 0.000 1.041 307 A CA 0.204 52.204 52.037 -0.061 0.000 0.790 307 A CB -0.931 18.043 19.000 -0.044 0.000 0.947 307 A HN 0.371 nan 8.150 nan 0.000 0.518 308 V N 5.634 125.498 119.914 -0.084 0.000 2.389 308 V HA 0.095 4.216 4.120 0.002 0.000 0.264 308 V C 1.615 177.677 176.094 -0.054 0.000 1.049 308 V CA 0.202 62.459 62.300 -0.072 0.000 0.932 308 V CB 0.486 32.253 31.823 -0.094 0.000 1.011 308 V HN 1.088 nan 8.190 nan 0.000 0.475 309 R N 4.293 124.768 120.500 -0.042 0.000 2.237 309 R HA 0.073 4.415 4.340 0.002 0.000 0.219 309 R C 1.089 177.373 176.300 -0.027 0.000 1.080 309 R CA 1.144 57.217 56.100 -0.044 0.000 0.995 309 R CB -0.069 30.205 30.300 -0.044 0.000 0.875 309 R HN 0.586 nan 8.270 nan 0.000 0.462 310 A N 1.387 124.218 122.820 0.019 0.000 3.118 310 A HA 0.345 4.667 4.320 0.002 0.000 0.256 310 A C -0.671 177.000 177.584 0.144 0.000 1.667 310 A CA -0.424 51.675 52.037 0.103 0.000 1.338 310 A CB -0.047 19.035 19.000 0.138 0.000 1.127 310 A HN 0.281 nan 8.150 nan 0.000 0.634 311 S N 0.186 115.919 115.700 0.054 0.000 2.570 311 S HA 0.483 4.954 4.470 0.002 0.000 0.286 311 S C -0.906 173.713 174.600 0.032 0.000 1.099 311 S CA -0.589 57.662 58.200 0.085 0.000 0.913 311 S CB 1.138 64.323 63.200 -0.025 0.000 1.085 311 S HN 0.673 nan 8.310 nan 0.000 0.480 312 W N 4.140 125.430 121.300 -0.016 0.000 2.367 312 W HA 0.491 5.152 4.660 0.002 0.000 0.329 312 W C -1.627 174.752 176.519 -0.234 0.000 1.066 312 W CA -0.452 56.815 57.345 -0.129 0.000 1.435 312 W CB 0.321 29.829 29.460 0.080 0.000 1.296 312 W HN 0.329 nan 8.180 nan 0.000 0.401 313 V N 7.325 126.776 119.914 -0.772 0.000 2.394 313 V HA 0.368 4.489 4.120 0.002 0.000 0.282 313 V C -0.008 175.603 176.094 -0.806 0.000 1.031 313 V CA -0.255 61.547 62.300 -0.829 0.000 0.881 313 V CB 1.069 31.907 31.823 -1.641 0.000 0.982 313 V HN 0.625 nan 8.190 nan 0.000 0.451 314 H N 2.376 121.269 119.070 -0.296 0.000 3.014 314 H HA 0.901 5.458 4.556 0.002 0.000 0.337 314 H C -1.245 174.221 175.328 0.231 0.000 1.320 314 H CA -1.241 54.737 56.048 -0.117 0.000 1.128 314 H CB 2.215 31.932 29.762 -0.076 0.000 1.862 314 H HN 0.454 nan 8.280 nan 0.000 0.536 315 K N 1.127 121.469 120.400 -0.096 0.000 2.543 315 K HA 0.325 4.646 4.320 0.002 0.000 0.255 315 K C -1.268 175.261 176.600 -0.118 0.000 0.934 315 K CA -0.134 56.056 56.287 -0.162 0.000 0.810 315 K CB 2.292 34.720 32.500 -0.120 0.000 1.315 315 K HN 0.931 nan 8.250 nan 0.000 0.433 316 T N -0.475 114.087 114.554 0.013 0.000 2.944 316 T HA 0.894 5.245 4.350 0.002 0.000 0.284 316 T C 0.175 174.924 174.700 0.081 0.000 1.010 316 T CA -0.608 61.602 62.100 0.185 0.000 1.025 316 T CB 1.656 70.618 68.868 0.156 0.000 1.079 316 T HN 0.627 nan 8.240 nan 0.000 0.516 317 G N -0.739 108.128 108.800 0.112 0.000 2.742 317 G HA2 0.720 4.681 3.960 0.002 0.000 0.296 317 G HA3 0.720 4.681 3.960 0.002 0.000 0.296 317 G C -1.602 173.369 174.900 0.118 0.000 1.436 317 G CA -0.620 44.544 45.100 0.107 0.000 0.928 317 G HN 1.140 nan 8.290 nan 0.000 0.520 318 A N 0.818 123.708 122.820 0.117 0.000 2.437 318 A HA 0.911 5.232 4.320 0.002 0.000 0.293 318 A C 0.093 177.757 177.584 0.134 0.000 1.038 318 A CA 0.092 52.204 52.037 0.126 0.000 0.708 318 A CB 1.467 20.508 19.000 0.067 0.000 1.251 318 A HN 1.726 nan 8.150 nan 0.000 0.409 319 T N -0.995 113.685 114.554 0.209 0.000 2.870 319 T HA 0.631 4.983 4.350 0.002 0.000 0.277 319 T C 1.439 176.250 174.700 0.185 0.000 1.000 319 T CA 0.158 62.365 62.100 0.179 0.000 0.982 319 T CB 0.978 70.000 68.868 0.258 0.000 1.249 319 T HN 1.291 nan 8.240 nan 0.000 0.589 320 G N -0.390 108.505 108.800 0.158 0.000 2.442 320 G HA2 0.126 4.088 3.960 0.002 0.000 0.219 320 G HA3 0.126 4.088 3.960 0.002 0.000 0.219 320 G C 1.154 176.144 174.900 0.150 0.000 1.141 320 G CA 0.585 45.761 45.100 0.127 0.000 0.763 320 G HN 1.138 nan 8.290 nan 0.000 0.554 321 G N -1.390 107.547 108.800 0.227 0.000 3.377 321 G HA2 0.481 4.442 3.960 0.002 0.000 0.257 321 G HA3 0.481 4.442 3.960 0.002 0.000 0.257 321 G C -0.470 174.376 174.900 -0.091 0.000 1.038 321 G CA -0.465 44.672 45.100 0.061 0.000 0.809 321 G HN 0.179 nan 8.290 nan 0.000 0.526 322 F N -0.281 119.792 119.950 0.205 0.000 2.588 322 F HA 0.690 5.219 4.527 0.002 0.000 0.310 322 F C 0.298 176.224 175.800 0.210 0.000 1.082 322 F CA -1.073 57.086 58.000 0.264 0.000 0.929 322 F CB 2.586 41.762 39.000 0.294 0.000 1.254 322 F HN 0.017 nan 8.300 nan 0.000 0.455 323 G N 0.875 109.920 108.800 0.409 0.000 2.723 323 G HA2 0.573 4.534 3.960 0.002 0.000 0.295 323 G HA3 0.573 4.534 3.960 0.002 0.000 0.295 323 G C -1.507 173.540 174.900 0.246 0.000 1.464 323 G CA -0.728 44.497 45.100 0.209 0.000 1.012 323 G HN 0.737 nan 8.290 nan 0.000 0.522 324 S N 0.880 116.703 115.700 0.204 0.000 2.599 324 S HA 0.856 5.328 4.470 0.002 0.000 0.287 324 S C -1.482 173.286 174.600 0.280 0.000 1.105 324 S CA -0.992 57.348 58.200 0.233 0.000 0.899 324 S CB 2.448 65.780 63.200 0.220 0.000 1.100 324 S HN 0.969 nan 8.310 nan 0.000 0.482 325 Y N -0.026 120.359 120.300 0.142 0.000 2.519 325 Y HA 0.639 5.190 4.550 0.002 0.000 0.336 325 Y C -1.924 174.101 175.900 0.207 0.000 1.089 325 Y CA -0.795 57.403 58.100 0.163 0.000 1.025 325 Y CB 1.767 40.332 38.460 0.175 0.000 1.318 325 Y HN 0.782 nan 8.280 nan 0.000 0.452 326 V N 4.109 123.751 119.914 -0.453 0.000 2.733 326 V HA 0.950 5.071 4.120 0.002 0.000 0.306 326 V C -1.015 174.842 176.094 -0.394 0.000 1.084 326 V CA -0.310 61.895 62.300 -0.158 0.000 0.905 326 V CB 1.536 33.491 31.823 0.219 0.000 1.010 326 V HN 0.991 nan 8.190 nan 0.000 0.424 327 A N 4.806 127.463 122.820 -0.272 0.000 2.520 327 A HA 1.030 5.352 4.320 0.002 0.000 0.298 327 A C -1.325 176.000 177.584 -0.432 0.000 1.051 327 A CA -0.513 51.190 52.037 -0.557 0.000 0.690 327 A CB 1.764 20.374 19.000 -0.650 0.000 1.281 327 A HN 1.510 nan 8.150 nan 0.000 0.402 328 F N -0.463 119.037 119.950 -0.749 0.000 2.641 328 F HA 0.821 5.349 4.527 0.002 0.000 0.308 328 F C -1.452 173.968 175.800 -0.632 0.000 1.105 328 F CA -1.197 56.438 58.000 -0.609 0.000 0.964 328 F CB 1.227 39.928 39.000 -0.498 0.000 1.294 328 F HN 0.302 nan 8.300 nan 0.000 0.442 329 I N 3.410 123.759 120.570 -0.368 0.000 2.420 329 I HA 0.343 4.514 4.170 0.002 0.000 0.282 329 I C -2.085 173.903 176.117 -0.214 0.000 1.019 329 I CA -1.898 59.149 61.300 -0.422 0.000 1.130 329 I CB 1.949 39.554 38.000 -0.658 0.000 1.262 329 I HN 0.410 nan 8.210 nan 0.000 0.454 330 P HA -0.166 nan 4.420 nan 0.000 0.216 330 P C 1.436 178.677 177.300 -0.099 0.000 1.153 330 P CA 1.071 64.128 63.100 -0.072 0.000 0.848 330 P CB 0.347 32.020 31.700 -0.045 0.000 0.787 331 E N 0.276 120.418 120.200 -0.096 0.000 2.086 331 E HA -0.254 4.097 4.350 0.002 0.000 0.205 331 E C 1.054 177.609 176.600 -0.075 0.000 1.027 331 E CA 1.432 57.795 56.400 -0.062 0.000 0.830 331 E CB -0.132 29.557 29.700 -0.018 0.000 0.751 331 E HN 0.132 nan 8.360 nan 0.000 0.456 332 K N 0.534 120.862 120.400 -0.121 0.000 2.476 332 K HA 0.000 4.321 4.320 0.002 0.000 0.196 332 K C -0.182 176.342 176.600 -0.126 0.000 1.025 332 K CA 0.208 56.429 56.287 -0.110 0.000 1.138 332 K CB 0.358 32.782 32.500 -0.127 0.000 0.860 332 K HN 0.111 nan 8.250 nan 0.000 0.515 333 E N 0.621 120.744 120.200 -0.128 0.000 2.238 333 E HA -0.206 4.145 4.350 0.002 0.000 0.219 333 E C -1.000 175.520 176.600 -0.133 0.000 1.275 333 E CA 0.382 56.700 56.400 -0.136 0.000 0.714 333 E CB -1.134 28.481 29.700 -0.142 0.000 1.154 333 E HN 0.095 nan 8.360 nan 0.000 0.363 334 L N -0.601 120.549 121.223 -0.122 0.000 2.410 334 L HA 0.810 5.152 4.340 0.002 0.000 0.270 334 L C 0.368 177.184 176.870 -0.091 0.000 0.983 334 L CA 0.228 55.017 54.840 -0.084 0.000 0.822 334 L CB 1.965 43.967 42.059 -0.096 0.000 1.285 334 L HN 0.122 nan 8.230 nan 0.000 0.409 335 G N 3.832 112.605 108.800 -0.045 0.000 2.649 335 G HA2 0.699 4.660 3.960 0.002 0.000 0.290 335 G HA3 0.699 4.660 3.960 0.002 0.000 0.290 335 G C -2.133 172.776 174.900 0.015 0.000 1.426 335 G CA -0.453 44.622 45.100 -0.040 0.000 0.794 335 G HN 0.740 nan 8.290 nan 0.000 0.483 336 I N -0.446 120.142 120.570 0.030 0.000 2.775 336 I HA 0.636 4.807 4.170 0.002 0.000 0.295 336 I C -1.446 174.750 176.117 0.132 0.000 1.287 336 I CA -0.874 60.488 61.300 0.103 0.000 1.029 336 I CB 2.241 40.327 38.000 0.143 0.000 1.282 336 I HN 0.424 nan 8.210 nan 0.000 0.426 337 V N 7.040 127.058 119.914 0.174 0.000 2.735 337 V HA 0.582 4.703 4.120 0.002 0.000 0.310 337 V C -0.519 175.707 176.094 0.219 0.000 1.061 337 V CA -0.506 61.911 62.300 0.195 0.000 0.913 337 V CB 1.924 33.865 31.823 0.197 0.000 1.005 337 V HN 0.667 nan 8.190 nan 0.000 0.428 338 M N 5.569 125.307 119.600 0.232 0.000 2.151 338 M HA 0.605 5.086 4.480 0.002 0.000 0.290 338 M C -1.404 174.982 176.300 0.143 0.000 0.965 338 M CA -0.103 55.325 55.300 0.214 0.000 0.930 338 M CB 1.924 34.697 32.600 0.289 0.000 1.560 338 M HN 0.395 nan 8.290 nan 0.000 0.438 339 L N 2.734 123.931 121.223 -0.044 0.000 2.341 339 L HA 1.021 5.362 4.340 0.002 0.000 0.278 339 L C -0.376 176.313 176.870 -0.302 0.000 1.005 339 L CA -0.766 53.906 54.840 -0.280 0.000 0.818 339 L CB 1.854 43.427 42.059 -0.810 0.000 1.259 339 L HN 0.788 nan 8.230 nan 0.000 0.418 340 A N 1.734 124.656 122.820 0.171 0.000 2.449 340 A HA 0.564 4.885 4.320 0.002 0.000 0.302 340 A C -0.439 177.514 177.584 0.615 0.000 1.048 340 A CA -0.765 51.528 52.037 0.427 0.000 0.708 340 A CB 1.269 20.515 19.000 0.411 0.000 1.274 340 A HN 0.760 nan 8.150 nan 0.000 0.410 341 N N 1.309 120.321 118.700 0.521 0.000 2.597 341 N HA 0.144 4.886 4.740 0.002 0.000 0.269 341 N C -0.417 175.095 175.510 0.002 0.000 1.204 341 N CA -0.040 53.011 53.050 0.000 0.000 0.947 341 N CB 0.182 38.666 38.487 -0.005 0.000 1.258 341 N HN 0.600 nan 8.380 nan 0.000 0.508 342 K N 0.233 120.728 120.400 0.158 0.000 2.535 342 K HA 0.206 4.527 4.320 0.002 0.000 0.251 342 K C -1.532 175.243 176.600 0.293 0.000 0.942 342 K CA -0.689 55.711 56.287 0.189 0.000 0.798 342 K CB 1.188 33.804 32.500 0.195 0.000 1.267 342 K HN -0.033 nan 8.250 nan 0.000 0.434 343 N N 4.241 123.066 118.700 0.208 0.000 2.421 343 N HA 0.080 4.821 4.740 0.002 0.000 0.260 343 N C -1.351 174.261 175.510 0.169 0.000 1.173 343 N CA 0.006 53.154 53.050 0.164 0.000 0.960 343 N CB -0.130 38.431 38.487 0.123 0.000 1.273 343 N HN 0.459 nan 8.380 nan 0.000 0.497 344 Y N 1.537 121.884 120.300 0.079 0.000 2.534 344 Y HA 0.790 5.342 4.550 0.002 0.000 0.329 344 Y C -2.476 173.449 175.900 0.042 0.000 1.154 344 Y CA -3.125 55.005 58.100 0.050 0.000 1.192 344 Y CB -0.094 38.389 38.460 0.038 0.000 1.275 344 Y HN 0.279 nan 8.280 nan 0.000 0.491 345 P HA 0.078 nan 4.420 nan 0.000 0.268 345 P C -0.005 177.223 177.300 -0.120 0.000 1.205 345 P CA 0.033 63.117 63.100 -0.026 0.000 0.771 345 P CB 0.792 32.518 31.700 0.043 0.000 0.858 346 N N 3.461 122.089 118.700 -0.120 0.000 2.061 346 N HA -0.132 4.609 4.740 0.002 0.000 0.193 346 N C -0.904 174.540 175.510 -0.110 0.000 1.030 346 N CA 1.917 54.886 53.050 -0.136 0.000 0.856 346 N CB -1.851 36.594 38.487 -0.070 0.000 1.023 346 N HN 0.449 nan 8.380 nan 0.000 0.424 347 P HA 0.002 nan 4.420 nan 0.000 0.220 347 P C 0.968 178.257 177.300 -0.019 0.000 1.148 347 P CA 1.168 64.245 63.100 -0.039 0.000 0.803 347 P CB -0.052 31.633 31.700 -0.025 0.000 0.782 348 A N 0.344 123.182 122.820 0.030 0.000 1.930 348 A HA -0.203 4.118 4.320 0.002 0.000 0.217 348 A C 2.228 179.885 177.584 0.121 0.000 1.175 348 A CA 1.339 53.436 52.037 0.099 0.000 0.627 348 A CB -0.948 18.173 19.000 0.201 0.000 0.815 348 A HN 0.104 nan 8.150 nan 0.000 0.443 349 R N -0.609 119.931 120.500 0.066 0.000 2.073 349 R HA -0.070 4.271 4.340 0.002 0.000 0.234 349 R C 2.015 178.200 176.300 -0.191 0.000 1.134 349 R CA 1.465 57.545 56.100 -0.032 0.000 0.952 349 R CB -0.768 29.363 30.300 -0.281 0.000 0.850 349 R HN 0.361 nan 8.270 nan 0.000 0.433 350 V N 2.055 121.808 119.914 -0.268 0.000 2.295 350 V HA -0.244 3.877 4.120 0.002 0.000 0.246 350 V C 1.752 177.899 176.094 0.090 0.000 1.049 350 V CA 1.992 64.210 62.300 -0.137 0.000 1.024 350 V CB -0.502 31.278 31.823 -0.073 0.000 0.648 350 V HN 0.267 nan 8.190 nan 0.000 0.447 351 D N 0.518 120.949 120.400 0.052 0.000 2.104 351 D HA -0.175 4.466 4.640 0.002 0.000 0.194 351 D C 2.233 178.652 176.300 0.198 0.000 0.994 351 D CA 1.834 55.898 54.000 0.107 0.000 0.830 351 D CB -0.380 40.447 40.800 0.044 0.000 0.959 351 D HN 0.453 nan 8.370 nan 0.000 0.452 352 A N 1.238 124.146 122.820 0.147 0.000 1.858 352 A HA -0.065 4.256 4.320 0.002 0.000 0.216 352 A C 2.368 180.086 177.584 0.223 0.000 1.190 352 A CA 2.514 54.639 52.037 0.147 0.000 0.617 352 A CB -0.842 18.214 19.000 0.094 0.000 0.827 352 A HN 0.249 nan 8.150 nan 0.000 0.443 353 A N -1.810 121.190 122.820 0.300 0.000 1.902 353 A HA -0.179 4.142 4.320 0.002 0.000 0.217 353 A C 2.001 179.894 177.584 0.516 0.000 1.181 353 A CA 1.583 53.883 52.037 0.440 0.000 0.623 353 A CB -0.919 18.493 19.000 0.686 0.000 0.818 353 A HN 0.826 nan 8.150 nan 0.000 0.443 354 W N 0.396 121.899 121.300 0.339 0.000 2.355 354 W HA -0.219 4.442 4.660 0.002 0.000 0.309 354 W C 2.340 178.982 176.519 0.205 0.000 1.206 354 W CA 2.208 59.700 57.345 0.244 0.000 1.284 354 W CB -0.270 29.186 29.460 -0.007 0.000 1.145 354 W HN 0.359 nan 8.180 nan 0.000 0.502 355 Q N 0.310 120.331 119.800 0.368 0.000 2.077 355 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 355 Q C 2.081 178.091 176.000 0.017 0.000 0.989 355 Q CA 2.728 58.639 55.803 0.180 0.000 0.853 355 Q CB -0.849 28.003 28.738 0.189 0.000 0.907 355 Q HN 0.448 nan 8.270 nan 0.000 0.418 356 I N -0.592 120.016 120.570 0.063 0.000 2.142 356 I HA -0.290 3.881 4.170 0.002 0.000 0.240 356 I C 1.975 178.089 176.117 -0.005 0.000 1.078 356 I CA 1.032 62.348 61.300 0.028 0.000 1.343 356 I CB -0.237 37.796 38.000 0.055 0.000 1.046 356 I HN 0.186 nan 8.210 nan 0.000 0.405 357 L N 0.077 121.308 121.223 0.013 0.000 2.093 357 L HA -0.198 4.143 4.340 0.002 0.000 0.208 357 L C 2.339 179.151 176.870 -0.097 0.000 1.085 357 L CA 1.233 56.066 54.840 -0.011 0.000 0.755 357 L CB -0.830 41.259 42.059 0.050 0.000 0.904 357 L HN 0.334 nan 8.230 nan 0.000 0.435 358 N N 0.859 119.370 118.700 -0.314 0.000 2.061 358 N HA -0.217 4.524 4.740 0.002 0.000 0.193 358 N C 1.751 177.171 175.510 -0.150 0.000 1.030 358 N CA 1.927 54.748 53.050 -0.382 0.000 0.856 358 N CB -0.095 37.760 38.487 -1.053 0.000 1.023 358 N HN 0.289 nan 8.380 nan 0.000 0.424 359 A N -0.131 122.615 122.820 -0.124 0.000 2.015 359 A HA 0.032 4.353 4.320 0.002 0.000 0.219 359 A C 2.131 179.711 177.584 -0.006 0.000 1.163 359 A CA 0.787 52.797 52.037 -0.046 0.000 0.646 359 A CB -0.458 18.518 19.000 -0.038 0.000 0.806 359 A HN 0.384 nan 8.150 nan 0.000 0.448 360 L N -0.308 120.922 121.223 0.012 0.000 2.558 360 L HA 0.031 4.373 4.340 0.002 0.000 0.225 360 L C 1.639 178.617 176.870 0.180 0.000 1.128 360 L CA -0.012 54.880 54.840 0.087 0.000 0.868 360 L CB -0.292 41.825 42.059 0.096 0.000 1.006 360 L HN 0.660 nan 8.230 nan 0.000 0.454 361 Q N 0.000 119.864 119.800 0.106 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 361 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 361 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481