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 3ou7_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSHGLIESQ LSYYRARASE YDATFVPYMD SAAPAALERL RAGNIRGDVL DATA SEQUENCE ELASGTGYWT RHLSGLADRV TALDGSAEMI AEAGRHGLDN VEFRQQDLFD DATA SEQUENCE WTPDRQWDAV FFAHWLAHVP DDRFEAFWES VRSAVAPGGV VEFVDVTDHE DATA SEQUENCE RRLEQQDDSE PEVAVRRTLQ DGRSFRIVKV FRSPAELTER LTALGWSCSV DATA SEQUENCE DEVHPGFLYA TCRP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.019 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 T N 3.263 117.798 114.554 -0.033 0.000 2.749 3 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 3 T C 0.824 175.500 174.700 -0.041 0.000 0.970 3 T CA -0.542 61.528 62.100 -0.050 0.000 0.980 3 T CB 0.794 69.608 68.868 -0.090 0.000 0.924 3 T HN 0.811 nan 8.240 nan 0.000 0.456 4 S N 2.804 118.491 115.700 -0.023 0.000 2.573 4 S HA -0.018 4.452 4.470 -0.000 0.000 0.277 4 S C 1.241 175.845 174.600 0.007 0.000 1.346 4 S CA -0.345 57.861 58.200 0.010 0.000 1.034 4 S CB 0.376 63.586 63.200 0.016 0.000 0.879 4 S HN 0.836 nan 8.310 nan 0.000 0.528 5 H N 2.502 121.555 119.070 -0.028 0.000 2.491 5 H HA -0.039 4.516 4.556 -0.000 0.000 0.290 5 H C 1.863 177.192 175.328 0.002 0.000 1.050 5 H CA 1.553 57.589 56.048 -0.020 0.000 1.309 5 H CB -0.703 29.058 29.762 -0.001 0.000 1.392 5 H HN 0.847 nan 8.280 nan 0.000 0.554 6 G N 1.166 109.963 108.800 -0.005 0.000 2.403 6 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 6 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 6 G C 1.760 176.628 174.900 -0.054 0.000 1.154 6 G CA 0.496 45.583 45.100 -0.022 0.000 0.784 6 G HN 0.363 nan 8.290 nan 0.000 0.538 7 L N 1.008 122.201 121.223 -0.050 0.000 2.012 7 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 7 L C 2.577 179.414 176.870 -0.055 0.000 1.073 7 L CA 1.351 56.166 54.840 -0.042 0.000 0.748 7 L CB -0.430 41.602 42.059 -0.045 0.000 0.891 7 L HN 0.089 nan 8.230 nan 0.000 0.431 8 I N -0.167 120.323 120.570 -0.133 0.000 2.226 8 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 8 I C 2.534 178.610 176.117 -0.070 0.000 1.100 8 I CA 1.342 62.568 61.300 -0.124 0.000 1.374 8 I CB -1.363 36.474 38.000 -0.272 0.000 1.057 8 I HN 0.483 nan 8.210 nan 0.000 0.413 9 E N 0.685 120.771 120.200 -0.192 0.000 2.106 9 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 9 E C 2.244 178.877 176.600 0.055 0.000 0.984 9 E CA 1.417 57.769 56.400 -0.079 0.000 0.806 9 E CB 0.005 29.639 29.700 -0.110 0.000 0.750 9 E HN 0.304 nan 8.360 nan 0.000 0.458 10 S N 0.324 116.064 115.700 0.067 0.000 2.382 10 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 10 S C 2.071 176.793 174.600 0.205 0.000 1.027 10 S CA 1.897 60.207 58.200 0.182 0.000 0.991 10 S CB -0.267 63.016 63.200 0.139 0.000 0.823 10 S HN 0.473 nan 8.310 nan 0.000 0.469 11 Q N -0.133 119.749 119.800 0.137 0.000 2.046 11 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 11 Q C 2.210 178.359 176.000 0.248 0.000 0.975 11 Q CA 1.667 57.572 55.803 0.169 0.000 0.836 11 Q CB -0.384 28.465 28.738 0.185 0.000 0.896 11 Q HN 0.552 nan 8.270 nan 0.000 0.428 12 L N 0.584 121.933 121.223 0.210 0.000 2.083 12 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 12 L C 2.098 179.020 176.870 0.087 0.000 1.083 12 L CA 2.054 57.001 54.840 0.178 0.000 0.752 12 L CB -0.528 41.608 42.059 0.128 0.000 0.899 12 L HN 0.159 nan 8.230 nan 0.000 0.433 13 S N -1.277 114.468 115.700 0.076 0.000 2.383 13 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 13 S C 1.812 176.238 174.600 -0.290 0.000 1.026 13 S CA 1.276 59.493 58.200 0.029 0.000 0.981 13 S CB -0.767 62.580 63.200 0.244 0.000 0.818 13 S HN 0.674 nan 8.310 nan 0.000 0.472 14 Y N 1.581 121.465 120.300 -0.693 0.000 2.128 14 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 14 Y C 1.899 177.356 175.900 -0.739 0.000 1.154 14 Y CA 1.364 58.649 58.100 -1.358 0.000 1.149 14 Y CB -0.723 37.120 38.460 -1.028 0.000 0.976 14 Y HN 0.220 nan 8.280 nan 0.000 0.505 15 Y N 0.233 120.270 120.300 -0.438 0.000 2.263 15 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 15 Y C 2.646 178.331 175.900 -0.357 0.000 1.130 15 Y CA 1.459 59.282 58.100 -0.461 0.000 1.179 15 Y CB -0.433 37.873 38.460 -0.257 0.000 0.998 15 Y HN -0.009 nan 8.280 nan 0.000 0.532 16 R N -0.049 120.374 120.500 -0.127 0.000 2.094 16 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 16 R C 2.399 178.615 176.300 -0.141 0.000 1.137 16 R CA 1.578 57.611 56.100 -0.110 0.000 0.943 16 R CB -0.951 29.311 30.300 -0.062 0.000 0.850 16 R HN 0.364 nan 8.270 nan 0.000 0.433 17 A N 0.679 123.380 122.820 -0.198 0.000 2.014 17 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 17 A C 2.138 179.610 177.584 -0.187 0.000 1.163 17 A CA 1.020 52.968 52.037 -0.148 0.000 0.652 17 A CB -0.323 18.622 19.000 -0.093 0.000 0.808 17 A HN 0.227 nan 8.150 nan 0.000 0.449 18 R N -0.502 119.798 120.500 -0.333 0.000 2.200 18 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 18 R C 2.148 178.397 176.300 -0.085 0.000 1.033 18 R CA 0.968 56.900 56.100 -0.280 0.000 1.000 18 R CB -0.320 29.633 30.300 -0.579 0.000 0.906 18 R HN 0.409 nan 8.270 nan 0.000 0.462 19 A N 0.703 123.467 122.820 -0.093 0.000 1.927 19 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 19 A C 2.096 179.680 177.584 0.001 0.000 1.185 19 A CA 2.300 54.306 52.037 -0.052 0.000 0.639 19 A CB -0.772 18.164 19.000 -0.106 0.000 0.820 19 A HN 0.574 nan 8.150 nan 0.000 0.451 20 S N 0.091 115.779 115.700 -0.020 0.000 2.461 20 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 20 S C 1.409 176.015 174.600 0.011 0.000 1.005 20 S CA 1.081 59.273 58.200 -0.013 0.000 0.942 20 S CB -0.322 62.862 63.200 -0.027 0.000 0.776 20 S HN 0.814 nan 8.310 nan 0.000 0.514 21 E N -0.720 119.494 120.200 0.023 0.000 2.501 21 E HA 0.088 4.438 4.350 -0.000 0.000 0.200 21 E C 1.166 177.799 176.600 0.055 0.000 1.016 21 E CA -0.604 55.810 56.400 0.024 0.000 0.921 21 E CB -0.425 29.276 29.700 0.003 0.000 1.034 21 E HN 0.603 nan 8.360 nan 0.000 0.468 22 Y N 2.494 122.781 120.300 -0.021 0.000 2.114 22 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 22 Y C 1.439 177.385 175.900 0.077 0.000 1.143 22 Y CA 2.178 60.291 58.100 0.021 0.000 1.135 22 Y CB 0.026 38.510 38.460 0.040 0.000 0.980 22 Y HN -0.010 nan 8.280 nan 0.000 0.499 23 D N 0.231 120.711 120.400 0.133 0.000 2.309 23 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 23 D C 2.102 178.376 176.300 -0.043 0.000 0.968 23 D CA 1.051 55.066 54.000 0.026 0.000 0.882 23 D CB -0.433 40.402 40.800 0.059 0.000 0.918 23 D HN 0.514 nan 8.370 nan 0.000 0.503 24 A N 0.106 122.904 122.820 -0.037 0.000 2.070 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 24 A C 2.192 179.746 177.584 -0.050 0.000 1.159 24 A CA 2.233 54.248 52.037 -0.036 0.000 0.656 24 A CB -0.251 18.734 19.000 -0.024 0.000 0.800 24 A HN 0.379 nan 8.150 nan 0.000 0.453 25 T N -7.214 107.287 114.554 -0.089 0.000 3.010 25 T HA 0.340 4.690 4.350 -0.000 0.000 0.253 25 T C 0.555 175.213 174.700 -0.070 0.000 0.939 25 T CA 0.563 62.611 62.100 -0.086 0.000 0.910 25 T CB -0.124 68.689 68.868 -0.092 0.000 1.226 25 T HN 0.807 nan 8.240 nan 0.000 0.508 26 F N 1.649 121.310 119.950 -0.482 0.000 2.182 26 F HA -0.229 4.298 4.527 -0.000 0.000 0.318 26 F C -0.607 174.970 175.800 -0.372 0.000 0.129 26 F CA 0.194 57.879 58.000 -0.526 0.000 0.911 26 F CB -0.966 37.874 39.000 -0.267 0.000 4.131 26 F HN 0.170 nan 8.300 nan 0.000 0.140 27 V N 3.875 123.207 119.914 -0.970 0.000 2.407 27 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 27 V C -2.069 173.801 176.094 -0.374 0.000 1.037 27 V CA -1.316 60.585 62.300 -0.665 0.000 0.900 27 V CB 1.267 32.508 31.823 -0.970 0.000 0.983 27 V HN 0.475 nan 8.190 nan 0.000 0.459 28 P HA 0.079 nan 4.420 nan 0.000 0.261 28 P C -0.349 177.040 177.300 0.148 0.000 1.183 28 P CA 0.575 63.596 63.100 -0.132 0.000 0.761 28 P CB -0.069 31.602 31.700 -0.048 0.000 0.785 29 Y N -0.171 120.227 120.300 0.163 0.000 4.929 29 Y HA -0.272 4.278 4.550 -0.000 0.000 0.253 29 Y C 1.761 177.674 175.900 0.022 0.000 0.946 29 Y CA 0.908 59.131 58.100 0.206 0.000 1.905 29 Y CB -2.655 36.039 38.460 0.389 0.000 1.400 29 Y HN 0.265 nan 8.280 nan 0.000 0.531 30 M N 1.017 120.652 119.600 0.060 0.000 2.144 30 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 30 M C 1.607 177.844 176.300 -0.106 0.000 1.067 30 M CA 2.270 57.431 55.300 -0.233 0.000 1.095 30 M CB -0.408 32.007 32.600 -0.309 0.000 1.365 30 M HN 0.232 nan 8.290 nan 0.000 0.406 31 D N -0.947 119.490 120.400 0.062 0.000 2.218 31 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 31 D C 1.860 178.157 176.300 -0.006 0.000 0.976 31 D CA 1.454 55.505 54.000 0.085 0.000 0.853 31 D CB -0.118 40.750 40.800 0.113 0.000 0.939 31 D HN 0.398 nan 8.370 nan 0.000 0.481 32 S N 0.363 116.038 115.700 -0.041 0.000 2.406 32 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 32 S C 1.985 176.248 174.600 -0.562 0.000 1.020 32 S CA 0.829 58.943 58.200 -0.142 0.000 0.965 32 S CB 0.192 63.418 63.200 0.044 0.000 0.798 32 S HN 0.341 nan 8.310 nan 0.000 0.488 33 A N 0.756 123.167 122.820 -0.681 0.000 2.267 33 A HA 0.643 4.963 4.320 -0.000 0.000 0.213 33 A C 2.080 179.492 177.584 -0.287 0.000 1.192 33 A CA 0.727 52.283 52.037 -0.803 0.000 0.851 33 A CB -0.471 17.868 19.000 -1.101 0.000 0.881 33 A HN 0.416 nan 8.150 nan 0.000 0.494 34 A N 1.283 124.026 122.820 -0.128 0.000 1.902 34 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 34 A C 0.109 177.732 177.584 0.065 0.000 1.181 34 A CA 1.832 53.920 52.037 0.085 0.000 0.623 34 A CB -1.468 17.612 19.000 0.133 0.000 0.818 34 A HN 0.418 nan 8.150 nan 0.000 0.443 35 P HA -0.092 nan 4.420 nan 0.000 0.216 35 P C 1.770 179.083 177.300 0.021 0.000 1.153 35 P CA 1.854 64.960 63.100 0.010 0.000 0.848 35 P CB -0.104 31.601 31.700 0.008 0.000 0.787 36 A N 0.114 122.953 122.820 0.033 0.000 1.902 36 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 36 A C 2.322 179.936 177.584 0.051 0.000 1.181 36 A CA 2.231 54.304 52.037 0.061 0.000 0.623 36 A CB -1.637 17.445 19.000 0.137 0.000 0.818 36 A HN 0.195 nan 8.150 nan 0.000 0.443 37 A N -0.890 121.999 122.820 0.115 0.000 1.930 37 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 37 A C 1.967 179.600 177.584 0.082 0.000 1.175 37 A CA 1.541 53.694 52.037 0.194 0.000 0.627 37 A CB -0.467 18.793 19.000 0.433 0.000 0.815 37 A HN 0.380 nan 8.150 nan 0.000 0.443 38 L N 0.282 121.566 121.223 0.103 0.000 2.083 38 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 38 L C 2.282 179.107 176.870 -0.074 0.000 1.083 38 L CA 1.872 56.717 54.840 0.008 0.000 0.752 38 L CB -1.299 40.730 42.059 -0.050 0.000 0.899 38 L HN 0.510 nan 8.230 nan 0.000 0.433 39 E N -1.230 118.922 120.200 -0.080 0.000 2.085 39 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 39 E C 2.306 178.794 176.600 -0.186 0.000 0.994 39 E CA 0.818 57.156 56.400 -0.102 0.000 0.801 39 E CB 0.037 29.694 29.700 -0.072 0.000 0.743 39 E HN 0.341 nan 8.360 nan 0.000 0.453 40 R N 0.371 120.659 120.500 -0.353 0.000 2.062 40 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 40 R C 2.496 178.506 176.300 -0.483 0.000 1.128 40 R CA 0.562 56.293 56.100 -0.615 0.000 0.960 40 R CB -0.862 28.599 30.300 -1.397 0.000 0.855 40 R HN 0.181 nan 8.270 nan 0.000 0.432 41 L N 1.409 122.417 121.223 -0.358 0.000 2.127 41 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 41 L C 1.779 178.612 176.870 -0.061 0.000 1.089 41 L CA 1.762 56.571 54.840 -0.052 0.000 0.757 41 L CB -0.129 41.961 42.059 0.051 0.000 0.899 41 L HN -0.012 nan 8.230 nan 0.000 0.434 42 R N -0.905 119.547 120.500 -0.080 0.000 2.320 42 R HA 0.203 4.543 4.340 -0.000 0.000 0.211 42 R C 1.824 178.096 176.300 -0.046 0.000 0.931 42 R CA 0.454 56.524 56.100 -0.051 0.000 1.071 42 R CB -0.164 30.108 30.300 -0.047 0.000 1.025 42 R HN 0.399 nan 8.270 nan 0.000 0.495 43 A N 0.308 123.091 122.820 -0.062 0.000 2.239 43 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 43 A C 1.528 179.105 177.584 -0.012 0.000 1.171 43 A CA 1.071 53.082 52.037 -0.044 0.000 0.768 43 A CB -0.110 18.852 19.000 -0.063 0.000 0.790 43 A HN 0.444 nan 8.150 nan 0.000 0.478 44 G N -1.032 107.768 108.800 -0.001 0.000 2.192 44 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.193 44 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.193 44 G C 0.527 175.446 174.900 0.032 0.000 0.999 44 G CA 0.364 45.472 45.100 0.013 0.000 0.659 44 G HN 0.580 nan 8.290 nan 0.000 0.503 45 N N -0.146 118.582 118.700 0.046 0.000 2.422 45 N HA 0.214 4.954 4.740 -0.000 0.000 0.181 45 N C 0.274 175.831 175.510 0.078 0.000 1.080 45 N CA 0.158 53.251 53.050 0.071 0.000 0.893 45 N CB 0.405 38.950 38.487 0.095 0.000 0.973 45 N HN 0.290 nan 8.380 nan 0.000 0.456 46 I N 2.923 123.527 120.570 0.057 0.000 2.281 46 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 46 I C 0.209 176.351 176.117 0.041 0.000 1.085 46 I CA 0.028 61.356 61.300 0.047 0.000 1.257 46 I CB -0.598 37.397 38.000 -0.009 0.000 1.430 46 I HN 0.250 nan 8.210 nan 0.000 0.489 47 R N 3.356 123.892 120.500 0.060 0.000 2.741 47 R HA 0.657 4.997 4.340 -0.000 0.000 0.276 47 R C 0.172 176.514 176.300 0.071 0.000 1.028 47 R CA -0.264 55.868 56.100 0.053 0.000 0.865 47 R CB 0.587 30.914 30.300 0.045 0.000 1.268 47 R HN 0.587 nan 8.270 nan 0.000 0.475 48 G N 1.013 109.849 108.800 0.060 0.000 2.561 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.289 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.289 48 G C -1.095 173.861 174.900 0.094 0.000 1.169 48 G CA 0.757 45.898 45.100 0.068 0.000 0.980 48 G HN 0.706 nan 8.290 nan 0.000 0.550 49 D N 0.690 121.171 120.400 0.135 0.000 2.329 49 D HA 0.593 5.233 4.640 -0.000 0.000 0.232 49 D C -0.080 176.424 176.300 0.341 0.000 1.088 49 D CA -0.045 54.086 54.000 0.219 0.000 0.835 49 D CB 1.638 42.554 40.800 0.193 0.000 1.078 49 D HN 0.412 nan 8.370 nan 0.000 0.495 50 V N 3.201 123.278 119.914 0.271 0.000 2.495 50 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 50 V C -0.400 175.647 176.094 -0.078 0.000 1.031 50 V CA -0.971 61.415 62.300 0.143 0.000 0.871 50 V CB 1.949 33.818 31.823 0.076 0.000 0.988 50 V HN 0.341 nan 8.190 nan 0.000 0.432 51 L N 4.373 125.396 121.223 -0.333 0.000 2.282 51 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 51 L C -0.141 176.578 176.870 -0.253 0.000 1.033 51 L CA 0.316 54.763 54.840 -0.655 0.000 0.807 51 L CB 1.296 42.628 42.059 -1.211 0.000 1.209 51 L HN 0.826 nan 8.230 nan 0.000 0.423 52 E N 5.148 125.229 120.200 -0.198 0.000 2.171 52 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 52 E C -1.613 174.890 176.600 -0.161 0.000 0.916 52 E CA -0.676 55.709 56.400 -0.026 0.000 0.774 52 E CB 1.164 30.916 29.700 0.086 0.000 1.128 52 E HN 0.716 nan 8.360 nan 0.000 0.403 53 L N 3.096 124.226 121.223 -0.155 0.000 2.325 53 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 53 L C 0.347 176.939 176.870 -0.463 0.000 1.023 53 L CA -0.697 53.876 54.840 -0.445 0.000 0.811 53 L CB 1.686 43.378 42.059 -0.610 0.000 1.249 53 L HN 0.899 nan 8.230 nan 0.000 0.431 54 A N 1.406 123.824 122.820 -0.670 0.000 2.687 54 A HA -0.192 4.128 4.320 -0.000 0.000 0.299 54 A C 1.437 178.893 177.584 -0.213 0.000 1.497 54 A CA 0.806 52.498 52.037 -0.574 0.000 0.751 54 A CB -1.898 16.638 19.000 -0.772 0.000 1.048 54 A HN 0.957 nan 8.150 nan 0.000 0.464 55 S N -0.790 114.846 115.700 -0.106 0.000 2.507 55 S HA 0.322 4.792 4.470 -0.000 0.000 0.235 55 S C 2.383 177.033 174.600 0.083 0.000 0.988 55 S CA 1.179 59.434 58.200 0.092 0.000 0.944 55 S CB -0.616 62.695 63.200 0.186 0.000 0.762 55 S HN 2.676 nan 8.310 nan 0.000 0.526 56 G N 1.859 110.606 108.800 -0.089 0.000 2.574 56 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.286 56 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.286 56 G C 0.752 175.569 174.900 -0.138 0.000 1.212 56 G CA 1.247 46.223 45.100 -0.206 0.000 0.979 56 G HN 1.201 nan 8.290 nan 0.000 0.557 57 T N -1.168 113.316 114.554 -0.117 0.000 3.252 57 T HA 0.443 4.793 4.350 -0.000 0.000 0.250 57 T C 2.182 176.995 174.700 0.189 0.000 1.123 57 T CA 1.428 63.534 62.100 0.009 0.000 1.006 57 T CB -0.179 68.749 68.868 0.100 0.000 0.992 57 T HN 2.754 nan 8.240 nan 0.000 0.547 58 G N 0.538 109.487 108.800 0.249 0.000 2.141 58 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.242 58 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.242 58 G C 0.260 175.277 174.900 0.194 0.000 0.982 58 G CA 0.292 45.582 45.100 0.316 0.000 0.662 58 G HN 0.601 nan 8.290 nan 0.000 0.527 59 Y N -0.326 120.036 120.300 0.104 0.000 2.128 59 Y HA -0.085 4.464 4.550 -0.000 0.000 0.284 59 Y C 2.507 178.302 175.900 -0.174 0.000 1.154 59 Y CA 2.710 60.727 58.100 -0.137 0.000 1.149 59 Y CB -0.172 38.192 38.460 -0.160 0.000 0.976 59 Y HN 0.365 nan 8.280 nan 0.000 0.505 60 W N -0.211 121.400 121.300 0.519 0.000 2.518 60 W HA -0.060 4.600 4.660 -0.000 0.000 0.273 60 W C 2.458 179.069 176.519 0.153 0.000 1.247 60 W CA 1.429 59.034 57.345 0.434 0.000 1.288 60 W CB -0.613 29.227 29.460 0.634 0.000 1.107 60 W HN -0.098 nan 8.180 nan 0.000 0.586 61 T N 0.218 114.952 114.554 0.300 0.000 2.788 61 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 61 T C 1.702 176.393 174.700 -0.015 0.000 1.044 61 T CA 1.274 63.468 62.100 0.157 0.000 1.139 61 T CB -0.259 68.740 68.868 0.218 0.000 0.867 61 T HN 0.155 nan 8.240 nan 0.000 0.454 62 R N 0.157 120.537 120.500 -0.199 0.000 2.091 62 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 62 R C 2.455 178.559 176.300 -0.327 0.000 1.136 62 R CA 1.410 57.285 56.100 -0.376 0.000 0.959 62 R CB -0.354 29.538 30.300 -0.680 0.000 0.856 62 R HN 0.543 nan 8.270 nan 0.000 0.437 63 H N 0.358 119.328 119.070 -0.168 0.000 2.395 63 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 63 H C 2.270 177.553 175.328 -0.075 0.000 1.070 63 H CA 1.074 57.049 56.048 -0.121 0.000 1.356 63 H CB -0.058 29.659 29.762 -0.075 0.000 1.401 63 H HN 0.163 nan 8.280 nan 0.000 0.524 64 L N 0.193 121.454 121.223 0.063 0.000 2.046 64 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 64 L C 2.794 179.658 176.870 -0.011 0.000 1.077 64 L CA 1.274 56.116 54.840 0.003 0.000 0.747 64 L CB -0.436 41.626 42.059 0.005 0.000 0.896 64 L HN 0.207 nan 8.230 nan 0.000 0.432 65 S N 0.295 115.976 115.700 -0.030 0.000 2.382 65 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 65 S C 1.964 176.544 174.600 -0.035 0.000 1.027 65 S CA 1.399 59.575 58.200 -0.041 0.000 0.991 65 S CB -0.423 62.743 63.200 -0.057 0.000 0.823 65 S HN 0.495 nan 8.310 nan 0.000 0.469 66 G N 0.534 109.309 108.800 -0.040 0.000 2.534 66 G HA2 0.095 4.055 3.960 -0.000 0.000 0.217 66 G HA3 0.095 4.055 3.960 -0.000 0.000 0.217 66 G C 1.326 176.221 174.900 -0.008 0.000 1.128 66 G CA 0.508 45.592 45.100 -0.027 0.000 0.784 66 G HN 0.539 nan 8.290 nan 0.000 0.542 67 L N -0.128 121.095 121.223 -0.001 0.000 2.354 67 L HA 0.385 4.725 4.340 -0.000 0.000 0.212 67 L C 1.617 178.492 176.870 0.008 0.000 1.091 67 L CA 0.144 54.986 54.840 0.004 0.000 0.828 67 L CB 0.059 42.119 42.059 0.002 0.000 0.973 67 L HN 0.199 nan 8.230 nan 0.000 0.461 68 A N -0.573 122.252 122.820 0.008 0.000 2.294 68 A HA 0.296 4.616 4.320 -0.000 0.000 0.330 68 A C 0.197 177.792 177.584 0.018 0.000 1.133 68 A CA -0.592 51.458 52.037 0.021 0.000 0.836 68 A CB 0.655 19.673 19.000 0.029 0.000 1.190 68 A HN 0.046 nan 8.150 nan 0.000 0.492 69 D N 0.451 120.867 120.400 0.027 0.000 2.088 69 D HA -0.067 4.573 4.640 -0.000 0.000 0.191 69 D C 0.338 176.652 176.300 0.022 0.000 0.992 69 D CA 1.512 55.526 54.000 0.023 0.000 0.831 69 D CB 0.015 40.832 40.800 0.028 0.000 0.973 69 D HN 0.570 nan 8.370 nan 0.000 0.447 70 R N -0.171 120.353 120.500 0.041 0.000 2.621 70 R HA 0.615 4.954 4.340 -0.000 0.000 0.292 70 R C -1.089 175.241 176.300 0.051 0.000 0.969 70 R CA -0.635 55.490 56.100 0.041 0.000 0.887 70 R CB 2.980 33.318 30.300 0.063 0.000 1.180 70 R HN -0.179 nan 8.270 nan 0.000 0.450 71 V N 1.851 121.763 119.914 -0.003 0.000 2.495 71 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 71 V C -0.218 175.829 176.094 -0.079 0.000 1.031 71 V CA -0.658 61.620 62.300 -0.037 0.000 0.871 71 V CB 2.114 33.884 31.823 -0.089 0.000 0.988 71 V HN 0.772 nan 8.190 nan 0.000 0.432 72 T N 4.068 118.584 114.554 -0.064 0.000 2.758 72 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 72 T C -0.081 174.478 174.700 -0.235 0.000 0.981 72 T CA -0.305 61.733 62.100 -0.104 0.000 0.965 72 T CB 1.424 70.327 68.868 0.059 0.000 0.927 72 T HN 0.916 nan 8.240 nan 0.000 0.448 73 A N 4.335 126.999 122.820 -0.259 0.000 2.311 73 A HA 0.730 5.050 4.320 -0.000 0.000 0.306 73 A C -0.553 176.964 177.584 -0.112 0.000 1.189 73 A CA -0.732 51.185 52.037 -0.199 0.000 0.791 73 A CB 0.534 19.401 19.000 -0.223 0.000 1.172 73 A HN 0.841 nan 8.150 nan 0.000 0.481 74 L N 2.595 123.684 121.223 -0.223 0.000 2.295 74 L HA 0.564 4.904 4.340 -0.000 0.000 0.285 74 L C -0.418 176.257 176.870 -0.325 0.000 1.035 74 L CA -0.543 54.121 54.840 -0.293 0.000 0.806 74 L CB 1.568 43.307 42.059 -0.533 0.000 1.214 74 L HN 0.718 nan 8.230 nan 0.000 0.426 75 D N 1.338 121.579 120.400 -0.265 0.000 2.645 75 D HA 0.245 4.885 4.640 -0.000 0.000 0.228 75 D C 0.501 176.624 176.300 -0.295 0.000 1.148 75 D CA -0.456 53.353 54.000 -0.320 0.000 0.860 75 D CB 2.897 43.559 40.800 -0.229 0.000 1.548 75 D HN 0.618 nan 8.370 nan 0.000 0.460 76 G N 0.663 109.267 108.800 -0.326 0.000 2.650 76 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 76 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 76 G C 0.566 175.381 174.900 -0.142 0.000 1.136 76 G CA 0.371 45.337 45.100 -0.223 0.000 0.789 76 G HN 0.280 nan 8.290 nan 0.000 0.536 77 S N -0.357 115.251 115.700 -0.153 0.000 2.530 77 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 77 S C 1.256 175.783 174.600 -0.121 0.000 1.085 77 S CA 0.182 58.312 58.200 -0.117 0.000 1.096 77 S CB 1.547 64.678 63.200 -0.116 0.000 0.988 77 S HN 0.308 nan 8.310 nan 0.000 0.466 78 A N 4.461 127.225 122.820 -0.092 0.000 1.972 78 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 78 A C 1.731 179.247 177.584 -0.114 0.000 1.169 78 A CA 1.725 53.707 52.037 -0.093 0.000 0.635 78 A CB -0.728 18.235 19.000 -0.061 0.000 0.810 78 A HN 0.856 nan 8.150 nan 0.000 0.446 79 E N -0.454 119.684 120.200 -0.104 0.000 2.085 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 79 E C 2.017 178.528 176.600 -0.148 0.000 0.994 79 E CA 1.492 57.826 56.400 -0.110 0.000 0.801 79 E CB -0.317 29.328 29.700 -0.091 0.000 0.743 79 E HN 0.448 nan 8.360 nan 0.000 0.453 80 M N -0.072 119.427 119.600 -0.168 0.000 2.132 80 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 80 M C 2.324 178.467 176.300 -0.262 0.000 1.065 80 M CA 1.289 56.465 55.300 -0.207 0.000 1.122 80 M CB -0.602 31.863 32.600 -0.225 0.000 1.365 80 M HN 0.161 nan 8.290 nan 0.000 0.411 81 I N -0.022 120.384 120.570 -0.272 0.000 2.226 81 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 81 I C 2.562 178.410 176.117 -0.448 0.000 1.100 81 I CA 1.171 62.216 61.300 -0.425 0.000 1.374 81 I CB -0.623 37.213 38.000 -0.273 0.000 1.057 81 I HN 0.204 nan 8.210 nan 0.000 0.413 82 A N 0.642 123.299 122.820 -0.273 0.000 1.883 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 82 A C 2.214 179.654 177.584 -0.240 0.000 1.186 82 A CA 1.669 53.572 52.037 -0.223 0.000 0.624 82 A CB -0.486 18.429 19.000 -0.142 0.000 0.822 82 A HN 0.365 nan 8.150 nan 0.000 0.444 83 E N -0.045 120.019 120.200 -0.226 0.000 2.085 83 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 83 E C 2.300 178.726 176.600 -0.291 0.000 0.994 83 E CA 1.350 57.620 56.400 -0.217 0.000 0.801 83 E CB -0.739 28.866 29.700 -0.158 0.000 0.743 83 E HN 0.600 nan 8.360 nan 0.000 0.453 84 A N 1.100 123.717 122.820 -0.339 0.000 2.019 84 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 84 A C 2.455 179.861 177.584 -0.296 0.000 1.164 84 A CA 1.625 53.485 52.037 -0.295 0.000 0.644 84 A CB -0.938 17.809 19.000 -0.422 0.000 0.805 84 A HN 0.327 nan 8.150 nan 0.000 0.449 85 G N 0.474 109.030 108.800 -0.406 0.000 2.448 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 85 G C 1.589 176.423 174.900 -0.109 0.000 1.127 85 G CA 0.965 45.945 45.100 -0.201 0.000 0.766 85 G HN 0.758 nan 8.290 nan 0.000 0.552 86 R N -0.531 119.845 120.500 -0.207 0.000 2.341 86 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 86 R C 1.537 177.742 176.300 -0.158 0.000 1.082 86 R CA 1.106 57.089 56.100 -0.196 0.000 1.017 86 R CB -0.482 29.664 30.300 -0.257 0.000 0.860 86 R HN 0.338 nan 8.270 nan 0.000 0.473 87 H N 0.284 119.343 119.070 -0.017 0.000 2.551 87 H HA 0.148 4.704 4.556 -0.000 0.000 0.266 87 H C 0.978 176.305 175.328 -0.001 0.000 0.964 87 H CA 0.786 56.824 56.048 -0.017 0.000 1.180 87 H CB 0.576 30.334 29.762 -0.007 0.000 1.408 87 H HN 0.543 nan 8.280 nan 0.000 0.563 88 G N 1.502 110.377 108.800 0.125 0.000 2.295 88 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 88 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 88 G C 0.038 174.987 174.900 0.082 0.000 1.055 88 G CA 0.037 45.188 45.100 0.084 0.000 0.922 88 G HN 0.296 nan 8.290 nan 0.000 0.503 89 L N 0.288 121.582 121.223 0.118 0.000 2.325 89 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 89 L C 1.196 178.091 176.870 0.041 0.000 1.089 89 L CA -0.875 54.003 54.840 0.063 0.000 0.836 89 L CB 0.731 42.828 42.059 0.063 0.000 1.184 89 L HN 0.025 nan 8.230 nan 0.000 0.444 90 D N 1.668 122.079 120.400 0.018 0.000 2.178 90 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 90 D C 1.257 177.555 176.300 -0.003 0.000 0.980 90 D CA 1.307 55.314 54.000 0.012 0.000 0.842 90 D CB 0.057 40.860 40.800 0.005 0.000 0.948 90 D HN 0.611 nan 8.370 nan 0.000 0.472 91 N N 0.246 118.935 118.700 -0.018 0.000 2.320 91 N HA 0.016 4.756 4.740 -0.000 0.000 0.237 91 N C -0.709 174.765 175.510 -0.060 0.000 1.129 91 N CA -0.107 52.928 53.050 -0.026 0.000 0.854 91 N CB 0.436 38.913 38.487 -0.016 0.000 1.083 91 N HN -0.130 nan 8.380 nan 0.000 0.504 92 V N 0.357 120.208 119.914 -0.104 0.000 2.487 92 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 92 V C -0.313 175.594 176.094 -0.311 0.000 1.028 92 V CA -0.819 61.327 62.300 -0.256 0.000 0.860 92 V CB 2.044 33.637 31.823 -0.384 0.000 0.991 92 V HN 0.140 nan 8.190 nan 0.000 0.427 93 E N 3.853 123.865 120.200 -0.313 0.000 2.151 93 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 93 E C -1.439 174.949 176.600 -0.353 0.000 0.936 93 E CA -0.441 55.829 56.400 -0.216 0.000 0.777 93 E CB 1.887 31.553 29.700 -0.057 0.000 1.108 93 E HN 0.501 nan 8.360 nan 0.000 0.401 94 F N 2.115 122.062 119.950 -0.005 0.000 2.385 94 F HA 0.412 4.939 4.527 -0.000 0.000 0.336 94 F C 0.738 176.516 175.800 -0.037 0.000 1.100 94 F CA -0.531 57.449 58.000 -0.033 0.000 1.116 94 F CB 0.976 39.953 39.000 -0.039 0.000 1.166 94 F HN 0.123 nan 8.300 nan 0.000 0.511 95 R N 1.552 122.117 120.500 0.107 0.000 2.628 95 R HA 0.288 4.628 4.340 -0.000 0.000 0.288 95 R C -1.040 175.248 176.300 -0.020 0.000 0.980 95 R CA -1.107 55.017 56.100 0.040 0.000 0.891 95 R CB 2.325 32.635 30.300 0.017 0.000 1.188 95 R HN 0.642 nan 8.270 nan 0.000 0.450 96 Q N 2.528 122.313 119.800 -0.025 0.000 2.314 96 Q HA 0.093 4.433 4.340 -0.000 0.000 0.258 96 Q C -1.041 174.903 176.000 -0.094 0.000 0.954 96 Q CA 0.151 55.912 55.803 -0.070 0.000 0.890 96 Q CB 0.974 29.683 28.738 -0.049 0.000 1.210 96 Q HN 0.465 nan 8.270 nan 0.000 0.410 97 Q N 2.853 122.554 119.800 -0.164 0.000 2.378 97 Q HA 0.182 4.522 4.340 -0.000 0.000 0.262 97 Q C -2.173 173.679 176.000 -0.247 0.000 0.978 97 Q CA -0.613 55.075 55.803 -0.192 0.000 0.918 97 Q CB 1.635 30.178 28.738 -0.325 0.000 1.415 97 Q HN 0.686 nan 8.270 nan 0.000 0.409 98 D N 3.728 124.046 120.400 -0.137 0.000 2.317 98 D HA 0.168 4.808 4.640 -0.000 0.000 0.252 98 D C 0.275 176.475 176.300 -0.167 0.000 1.174 98 D CA 0.019 53.948 54.000 -0.118 0.000 0.866 98 D CB 0.905 41.722 40.800 0.028 0.000 1.127 98 D HN 0.791 nan 8.370 nan 0.000 0.467 99 L N 3.156 124.145 121.223 -0.391 0.000 2.492 99 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 99 L C 1.165 177.914 176.870 -0.201 0.000 1.132 99 L CA 0.209 54.779 54.840 -0.450 0.000 0.850 99 L CB -0.141 41.394 42.059 -0.875 0.000 0.966 99 L HN 0.406 nan 8.230 nan 0.000 0.454 100 F N -0.901 119.155 119.950 0.177 0.000 2.797 100 F HA 0.057 4.584 4.527 -0.000 0.000 0.302 100 F C 0.623 176.545 175.800 0.203 0.000 1.130 100 F CA 0.012 58.138 58.000 0.211 0.000 1.387 100 F CB -0.122 38.978 39.000 0.166 0.000 1.107 100 F HN -0.028 nan 8.300 nan 0.000 0.577 101 D N -0.714 119.870 120.400 0.308 0.000 2.735 101 D HA 0.106 4.746 4.640 -0.000 0.000 0.291 101 D C -1.673 174.800 176.300 0.288 0.000 1.205 101 D CA -0.052 54.102 54.000 0.258 0.000 0.777 101 D CB 0.109 41.032 40.800 0.205 0.000 1.234 101 D HN 0.063 nan 8.370 nan 0.000 0.520 102 W N 1.958 123.290 121.300 0.054 0.000 2.968 102 W HA 0.520 5.180 4.660 -0.000 0.000 0.337 102 W C -1.562 174.968 176.519 0.019 0.000 1.060 102 W CA -0.729 56.625 57.345 0.015 0.000 1.240 102 W CB 1.708 31.148 29.460 -0.033 0.000 1.370 102 W HN -0.096 nan 8.180 nan 0.000 0.459 103 T N 8.528 122.926 114.554 -0.259 0.000 2.977 103 T HA 0.308 4.658 4.350 -0.000 0.000 0.346 103 T C -2.194 172.231 174.700 -0.458 0.000 1.140 103 T CA -0.906 60.955 62.100 -0.400 0.000 1.040 103 T CB 0.988 69.776 68.868 -0.133 0.000 1.046 103 T HN 0.192 nan 8.240 nan 0.000 0.494 104 P HA 0.208 nan 4.420 nan 0.000 0.271 104 P C 0.025 177.286 177.300 -0.064 0.000 1.244 104 P CA -0.023 62.934 63.100 -0.238 0.000 0.793 104 P CB 0.917 32.513 31.700 -0.173 0.000 0.984 105 D N -1.426 119.006 120.400 0.053 0.000 2.525 105 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 105 D C 0.464 176.721 176.300 -0.072 0.000 1.216 105 D CA -0.052 53.941 54.000 -0.012 0.000 0.813 105 D CB 0.768 41.573 40.800 0.009 0.000 1.108 105 D HN 0.223 nan 8.370 nan 0.000 0.524 106 R N -0.189 120.232 120.500 -0.131 0.000 3.029 106 R HA 0.589 4.929 4.340 -0.000 0.000 0.239 106 R C -0.520 175.536 176.300 -0.407 0.000 1.351 106 R CA -0.604 55.247 56.100 -0.416 0.000 1.052 106 R CB 1.718 31.442 30.300 -0.961 0.000 1.354 106 R HN -0.054 nan 8.270 nan 0.000 0.499 107 Q N -0.183 119.272 119.800 -0.574 0.000 2.456 107 Q HA 0.425 4.765 4.340 -0.000 0.000 0.283 107 Q C -1.326 174.470 176.000 -0.339 0.000 1.084 107 Q CA -0.719 54.966 55.803 -0.197 0.000 0.801 107 Q CB 2.890 31.594 28.738 -0.057 0.000 1.434 107 Q HN 0.405 nan 8.270 nan 0.000 0.419 108 W N 0.217 121.559 121.300 0.070 0.000 3.029 108 W HA 0.247 4.907 4.660 0.001 0.000 0.339 108 W C 0.132 176.698 176.519 0.078 0.000 1.198 108 W CA -0.453 56.935 57.345 0.072 0.000 1.148 108 W CB 1.498 31.012 29.460 0.090 0.000 1.451 108 W HN 0.728 nan 8.180 nan 0.000 0.564 109 D N 0.932 121.511 120.400 0.298 0.000 2.219 109 D HA 0.100 4.739 4.640 -0.000 0.000 0.205 109 D C 0.488 176.915 176.300 0.212 0.000 0.970 109 D CA 1.116 55.237 54.000 0.202 0.000 0.851 109 D CB 0.581 41.471 40.800 0.148 0.000 0.943 109 D HN 0.215 nan 8.370 nan 0.000 0.488 110 A N 0.098 123.064 122.820 0.245 0.000 2.574 110 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 110 A C -1.129 176.570 177.584 0.191 0.000 1.062 110 A CA -0.604 51.557 52.037 0.207 0.000 0.686 110 A CB 1.930 21.029 19.000 0.164 0.000 1.285 110 A HN -0.098 nan 8.150 nan 0.000 0.403 111 V N 1.512 121.536 119.914 0.183 0.000 2.540 111 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 111 V C -0.949 175.229 176.094 0.140 0.000 1.035 111 V CA -0.407 61.975 62.300 0.136 0.000 0.873 111 V CB 1.416 33.340 31.823 0.169 0.000 0.992 111 V HN 0.869 nan 8.190 nan 0.000 0.428 112 F N 6.174 126.095 119.950 -0.048 0.000 2.565 112 F HA 0.887 5.414 4.527 -0.000 0.000 0.313 112 F C -1.266 174.493 175.800 -0.069 0.000 1.091 112 F CA -1.215 56.689 58.000 -0.160 0.000 0.915 112 F CB 1.836 40.785 39.000 -0.085 0.000 1.208 112 F HN 0.472 nan 8.300 nan 0.000 0.453 113 F N 2.890 122.271 119.950 -0.947 0.000 2.591 113 F HA 0.884 5.411 4.527 -0.000 0.000 0.309 113 F C -1.145 174.026 175.800 -1.048 0.000 1.098 113 F CA -1.408 56.154 58.000 -0.729 0.000 0.937 113 F CB 1.143 39.943 39.000 -0.333 0.000 1.250 113 F HN 0.636 nan 8.300 nan 0.000 0.447 114 A N 0.878 123.403 122.820 -0.492 0.000 2.331 114 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 114 A C -0.616 176.980 177.584 0.019 0.000 1.138 114 A CA -0.943 50.823 52.037 -0.451 0.000 0.790 114 A CB -0.221 18.384 19.000 -0.658 0.000 1.206 114 A HN 1.110 nan 8.150 nan 0.000 0.470 115 H N -0.316 118.760 119.070 0.011 0.000 2.776 115 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 115 H C 0.561 175.968 175.328 0.131 0.000 1.161 115 H CA 1.918 57.997 56.048 0.051 0.000 1.147 115 H CB -0.950 28.883 29.762 0.120 0.000 1.366 115 H HN 0.853 nan 8.280 nan 0.000 0.397 116 W N -0.121 121.137 121.300 -0.069 0.000 2.699 116 W HA 0.010 4.671 4.660 0.000 0.000 0.267 116 W C 1.551 177.871 176.519 -0.333 0.000 1.182 116 W CA 0.475 57.710 57.345 -0.183 0.000 1.453 116 W CB -0.294 28.936 29.460 -0.383 0.000 1.054 116 W HN 0.302 nan 8.180 nan 0.000 0.595 117 L N 2.806 123.670 121.223 -0.599 0.000 2.079 117 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 117 L C 2.518 179.020 176.870 -0.613 0.000 1.081 117 L CA 2.722 57.118 54.840 -0.739 0.000 0.752 117 L CB -1.211 40.578 42.059 -0.449 0.000 0.896 117 L HN 0.046 nan 8.230 nan 0.000 0.433 118 A N -2.177 120.309 122.820 -0.557 0.000 2.216 118 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 118 A C 1.536 178.742 177.584 -0.630 0.000 1.160 118 A CA 1.145 52.848 52.037 -0.556 0.000 0.725 118 A CB -0.818 17.811 19.000 -0.618 0.000 0.784 118 A HN 0.660 nan 8.150 nan 0.000 0.472 119 H N -1.289 117.488 119.070 -0.489 0.000 2.549 119 H HA 0.258 4.814 4.556 -0.000 0.000 0.279 119 H C -0.423 174.587 175.328 -0.530 0.000 1.018 119 H CA 0.007 55.785 56.048 -0.450 0.000 1.175 119 H CB 0.101 29.590 29.762 -0.454 0.000 1.485 119 H HN 0.174 nan 8.280 nan 0.000 0.543 120 V N 5.699 125.291 119.914 -0.537 0.000 2.348 120 V HA 0.175 4.295 4.120 -0.000 0.000 0.270 120 V C -1.879 174.154 176.094 -0.102 0.000 1.037 120 V CA -1.536 60.583 62.300 -0.301 0.000 0.872 120 V CB 1.735 33.249 31.823 -0.515 0.000 1.002 120 V HN 0.103 nan 8.190 nan 0.000 0.464 121 P HA 0.194 nan 4.420 nan 0.000 0.274 121 P C 0.270 177.595 177.300 0.041 0.000 1.246 121 P CA -0.267 62.803 63.100 -0.049 0.000 0.795 121 P CB 1.188 32.827 31.700 -0.102 0.000 1.006 122 D N 0.505 120.911 120.400 0.010 0.000 2.158 122 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 122 D C 1.195 177.547 176.300 0.085 0.000 0.995 122 D CA 1.619 55.626 54.000 0.013 0.000 0.846 122 D CB -0.454 40.311 40.800 -0.058 0.000 0.941 122 D HN 0.557 nan 8.370 nan 0.000 0.456 123 D N -0.430 119.998 120.400 0.047 0.000 2.349 123 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 123 D C 1.157 177.515 176.300 0.097 0.000 1.029 123 D CA 0.240 54.275 54.000 0.059 0.000 0.879 123 D CB -0.130 40.681 40.800 0.018 0.000 0.906 123 D HN 0.191 nan 8.370 nan 0.000 0.528 124 R N -1.057 119.520 120.500 0.128 0.000 2.476 124 R HA 0.168 4.508 4.340 -0.000 0.000 0.276 124 R C 1.120 177.630 176.300 0.350 0.000 0.941 124 R CA -0.396 55.821 56.100 0.194 0.000 1.088 124 R CB -0.343 30.012 30.300 0.091 0.000 1.216 124 R HN 0.102 nan 8.270 nan 0.000 0.533 125 F N 2.907 122.975 119.950 0.196 0.000 2.102 125 F HA -0.169 4.358 4.527 0.000 0.000 0.298 125 F C 2.436 178.492 175.800 0.426 0.000 1.105 125 F CA 1.921 60.100 58.000 0.300 0.000 1.239 125 F CB 0.186 39.308 39.000 0.204 0.000 0.991 125 F HN 0.008 nan 8.300 nan 0.000 0.474 126 E N 0.247 120.774 120.200 0.545 0.000 2.047 126 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 126 E C 2.196 178.981 176.600 0.308 0.000 0.987 126 E CA 1.130 57.782 56.400 0.421 0.000 0.799 126 E CB -0.358 29.545 29.700 0.337 0.000 0.752 126 E HN 0.422 nan 8.360 nan 0.000 0.449 127 A N 0.357 123.341 122.820 0.272 0.000 1.969 127 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 127 A C 1.979 179.694 177.584 0.219 0.000 1.169 127 A CA 1.095 53.263 52.037 0.218 0.000 0.635 127 A CB -0.817 18.304 19.000 0.203 0.000 0.810 127 A HN 0.542 nan 8.150 nan 0.000 0.445 128 F N -0.888 119.138 119.950 0.127 0.000 2.102 128 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 128 F C 1.860 177.614 175.800 -0.077 0.000 1.105 128 F CA 1.536 59.544 58.000 0.013 0.000 1.239 128 F CB -0.538 38.401 39.000 -0.101 0.000 0.991 128 F HN 0.367 nan 8.300 nan 0.000 0.474 129 W N 1.167 122.339 121.300 -0.214 0.000 2.465 129 W HA -0.044 4.616 4.660 -0.000 0.000 0.268 129 W C 2.342 178.860 176.519 -0.002 0.000 1.242 129 W CA 1.224 58.419 57.345 -0.249 0.000 1.248 129 W CB -0.307 29.047 29.460 -0.177 0.000 1.118 129 W HN 0.090 nan 8.180 nan 0.000 0.587 130 E N -0.435 119.891 120.200 0.209 0.000 2.077 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 130 E C 2.169 178.758 176.600 -0.018 0.000 0.989 130 E CA 1.644 58.120 56.400 0.126 0.000 0.800 130 E CB -0.331 29.421 29.700 0.087 0.000 0.746 130 E HN 0.074 nan 8.360 nan 0.000 0.452 131 S N 0.160 115.760 115.700 -0.167 0.000 2.383 131 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 131 S C 2.165 176.503 174.600 -0.437 0.000 1.026 131 S CA 0.659 58.615 58.200 -0.407 0.000 0.981 131 S CB -0.025 62.809 63.200 -0.609 0.000 0.818 131 S HN 0.053 nan 8.310 nan 0.000 0.472 132 V N 2.229 121.925 119.914 -0.363 0.000 2.287 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 132 V C 2.497 178.698 176.094 0.178 0.000 1.053 132 V CA 2.007 64.211 62.300 -0.160 0.000 1.027 132 V CB -0.670 30.886 31.823 -0.446 0.000 0.646 132 V HN 0.424 nan 8.190 nan 0.000 0.447 133 R N 0.685 121.406 120.500 0.368 0.000 2.117 133 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 133 R C 2.471 178.842 176.300 0.119 0.000 1.143 133 R CA 2.120 58.434 56.100 0.356 0.000 0.968 133 R CB -0.400 30.031 30.300 0.219 0.000 0.863 133 R HN 0.618 nan 8.270 nan 0.000 0.444 134 S N -0.704 115.008 115.700 0.019 0.000 2.489 134 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 134 S C 1.908 176.524 174.600 0.027 0.000 0.995 134 S CA 0.563 58.750 58.200 -0.022 0.000 0.934 134 S CB 0.209 63.353 63.200 -0.092 0.000 0.771 134 S HN 0.461 nan 8.310 nan 0.000 0.522 135 A N 0.955 123.816 122.820 0.068 0.000 2.119 135 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 135 A C 0.851 178.660 177.584 0.374 0.000 1.153 135 A CA 0.441 52.647 52.037 0.282 0.000 0.692 135 A CB -0.401 18.796 19.000 0.329 0.000 0.799 135 A HN 0.436 nan 8.150 nan 0.000 0.458 136 V N 1.053 121.134 119.914 0.278 0.000 2.432 136 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 136 V C 0.894 177.095 176.094 0.177 0.000 1.046 136 V CA -0.623 61.843 62.300 0.276 0.000 0.945 136 V CB 0.327 32.330 31.823 0.300 0.000 0.992 136 V HN 0.495 nan 8.190 nan 0.000 0.471 137 A N 8.552 131.471 122.820 0.165 0.000 2.429 137 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 137 A C -2.009 175.618 177.584 0.073 0.000 1.088 137 A CA -0.922 51.167 52.037 0.087 0.000 0.784 137 A CB -0.453 18.588 19.000 0.068 0.000 1.038 137 A HN 0.702 nan 8.150 nan 0.000 0.501 138 P HA 0.197 nan 4.420 nan 0.000 0.264 138 P C 0.875 178.201 177.300 0.043 0.000 1.193 138 P CA 1.585 64.702 63.100 0.029 0.000 0.763 138 P CB 0.504 32.210 31.700 0.010 0.000 0.810 139 G N 1.834 110.663 108.800 0.048 0.000 2.199 139 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 139 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 139 G C 0.536 175.488 174.900 0.086 0.000 0.982 139 G CA -0.046 45.089 45.100 0.058 0.000 0.632 139 G HN 0.904 nan 8.290 nan 0.000 0.529 140 G N -0.918 107.949 108.800 0.112 0.000 2.528 140 G HA2 0.787 4.747 3.960 -0.000 0.000 0.289 140 G HA3 0.787 4.747 3.960 -0.000 0.000 0.289 140 G C 0.172 175.185 174.900 0.189 0.000 1.192 140 G CA 0.431 45.621 45.100 0.152 0.000 0.921 140 G HN 1.604 nan 8.290 nan 0.000 0.512 141 V N -2.635 117.403 119.914 0.207 0.000 3.126 141 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 141 V C -0.593 175.659 176.094 0.264 0.000 1.138 141 V CA -1.014 61.431 62.300 0.242 0.000 1.034 141 V CB 1.736 33.672 31.823 0.187 0.000 1.075 141 V HN 0.585 nan 8.190 nan 0.000 0.442 142 V N 1.704 121.785 119.914 0.278 0.000 2.495 142 V HA 0.612 4.732 4.120 -0.000 0.000 0.298 142 V C -0.250 175.886 176.094 0.070 0.000 1.031 142 V CA -0.308 62.105 62.300 0.189 0.000 0.871 142 V CB 1.251 33.223 31.823 0.248 0.000 0.988 142 V HN 1.039 nan 8.190 nan 0.000 0.432 143 E N 4.199 124.375 120.200 -0.040 0.000 2.256 143 E HA 0.773 5.123 4.350 -0.000 0.000 0.267 143 E C -1.485 174.735 176.600 -0.634 0.000 0.892 143 E CA -0.551 55.722 56.400 -0.213 0.000 0.775 143 E CB 3.040 32.812 29.700 0.119 0.000 1.207 143 E HN 0.602 nan 8.360 nan 0.000 0.420 144 F N -1.558 117.784 119.950 -1.014 0.000 2.693 144 F HA 0.618 5.144 4.527 -0.000 0.000 0.309 144 F C -1.715 173.433 175.800 -1.088 0.000 1.129 144 F CA -1.086 56.128 58.000 -1.310 0.000 0.948 144 F CB 0.593 38.771 39.000 -1.370 0.000 1.315 144 F HN 0.152 nan 8.300 nan 0.000 0.447 145 V N 1.713 121.186 119.914 -0.735 0.000 2.667 145 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 145 V C -0.981 174.890 176.094 -0.372 0.000 1.048 145 V CA -0.207 61.804 62.300 -0.482 0.000 0.928 145 V CB 1.670 33.222 31.823 -0.451 0.000 1.004 145 V HN 0.921 nan 8.190 nan 0.000 0.444 146 D N 0.061 120.292 120.400 -0.281 0.000 2.692 146 D HA 0.313 4.953 4.640 -0.000 0.000 0.290 146 D C -0.968 175.215 176.300 -0.194 0.000 1.281 146 D CA -0.239 53.517 54.000 -0.407 0.000 0.804 146 D CB 2.464 43.173 40.800 -0.151 0.000 1.331 146 D HN 0.505 nan 8.370 nan 0.000 0.432 147 V N -0.928 118.843 119.914 -0.239 0.000 3.096 147 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 147 V C 0.261 176.238 176.094 -0.195 0.000 1.088 147 V CA 0.215 62.306 62.300 -0.349 0.000 1.129 147 V CB 1.176 32.632 31.823 -0.612 0.000 1.014 147 V HN 0.568 nan 8.190 nan 0.000 0.486 148 T N 0.637 115.151 114.554 -0.067 0.000 2.838 148 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 148 T C -1.420 173.405 174.700 0.209 0.000 1.113 148 T CA -0.492 61.656 62.100 0.079 0.000 1.008 148 T CB 1.964 70.877 68.868 0.075 0.000 1.259 148 T HN 1.007 nan 8.240 nan 0.000 0.520 149 D N -0.012 120.491 120.400 0.171 0.000 2.423 149 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 149 D C -0.701 175.649 176.300 0.084 0.000 1.011 149 D CA -0.289 53.778 54.000 0.113 0.000 0.963 149 D CB 1.434 42.244 40.800 0.017 0.000 1.349 149 D HN 0.795 nan 8.370 nan 0.000 0.508 150 H N -1.250 117.829 119.070 0.016 0.000 2.771 150 H HA 0.134 4.690 4.556 -0.000 0.000 0.364 150 H C 0.987 176.318 175.328 0.006 0.000 1.133 150 H CA 0.016 56.069 56.048 0.009 0.000 1.423 150 H CB 0.864 30.624 29.762 -0.003 0.000 1.425 150 H HN 0.428 nan 8.280 nan 0.000 0.606 151 E N 1.929 122.134 120.200 0.010 0.000 2.209 151 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 151 E C 1.430 177.933 176.600 -0.161 0.000 0.993 151 E CA 0.994 57.363 56.400 -0.052 0.000 0.819 151 E CB 0.107 29.826 29.700 0.032 0.000 0.745 151 E HN 0.751 nan 8.360 nan 0.000 0.477 152 R N -0.422 119.913 120.500 -0.274 0.000 2.300 152 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 152 R C 2.218 178.328 176.300 -0.317 0.000 0.920 152 R CA -0.035 55.960 56.100 -0.175 0.000 1.046 152 R CB 0.098 30.479 30.300 0.136 0.000 0.984 152 R HN 0.056 nan 8.270 nan 0.000 0.493 153 R N 0.694 120.794 120.500 -0.667 0.000 2.075 153 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 153 R C 1.852 178.030 176.300 -0.202 0.000 1.126 153 R CA 1.185 57.028 56.100 -0.428 0.000 0.963 153 R CB -0.160 29.881 30.300 -0.431 0.000 0.858 153 R HN 0.106 nan 8.270 nan 0.000 0.435 154 L N 1.601 122.715 121.223 -0.183 0.000 2.043 154 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 154 L C 1.677 178.497 176.870 -0.083 0.000 1.075 154 L CA 1.947 56.720 54.840 -0.112 0.000 0.752 154 L CB -0.313 41.691 42.059 -0.092 0.000 0.891 154 L HN 0.173 nan 8.230 nan 0.000 0.432 155 E N -1.389 118.763 120.200 -0.079 0.000 2.158 155 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 155 E C 2.152 178.728 176.600 -0.040 0.000 0.982 155 E CA 0.800 57.170 56.400 -0.050 0.000 0.823 155 E CB -0.148 29.530 29.700 -0.037 0.000 0.766 155 E HN 0.569 nan 8.360 nan 0.000 0.468 156 Q N 0.446 120.220 119.800 -0.043 0.000 2.135 156 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 156 Q C 2.255 178.236 176.000 -0.030 0.000 0.981 156 Q CA 1.684 57.473 55.803 -0.023 0.000 0.856 156 Q CB -0.140 28.598 28.738 -0.001 0.000 0.902 156 Q HN 0.368 nan 8.270 nan 0.000 0.425 157 Q N 1.000 120.773 119.800 -0.046 0.000 2.096 157 Q HA -0.149 4.190 4.340 -0.000 0.000 0.197 157 Q C -0.118 175.860 176.000 -0.038 0.000 0.964 157 Q CA 1.018 56.794 55.803 -0.045 0.000 0.838 157 Q CB 0.265 28.966 28.738 -0.061 0.000 0.906 157 Q HN 0.153 nan 8.270 nan 0.000 0.444 158 D N 1.301 121.678 120.400 -0.039 0.000 2.812 158 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 158 D C -1.682 174.600 176.300 -0.030 0.000 1.162 158 D CA 0.916 54.897 54.000 -0.032 0.000 0.740 158 D CB -1.168 39.617 40.800 -0.025 0.000 1.000 158 D HN 0.455 nan 8.370 nan 0.000 0.416 159 D N -0.554 119.826 120.400 -0.034 0.000 2.303 159 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 159 D C 1.145 177.428 176.300 -0.028 0.000 1.068 159 D CA 0.015 53.997 54.000 -0.030 0.000 0.830 159 D CB 1.137 41.917 40.800 -0.033 0.000 1.109 159 D HN 0.069 nan 8.370 nan 0.000 0.496 160 S N 2.353 118.039 115.700 -0.024 0.000 2.562 160 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 160 S C 0.595 175.181 174.600 -0.022 0.000 0.975 160 S CA 0.020 58.206 58.200 -0.023 0.000 0.918 160 S CB -0.248 62.940 63.200 -0.019 0.000 0.772 160 S HN 0.611 nan 8.310 nan 0.000 0.531 161 E N 1.562 121.749 120.200 -0.022 0.000 3.108 161 E HA 0.370 4.720 4.350 -0.000 0.000 0.228 161 E C -3.001 173.585 176.600 -0.023 0.000 1.176 161 E CA -2.199 54.188 56.400 -0.021 0.000 0.881 161 E CB 0.748 30.438 29.700 -0.018 0.000 1.354 161 E HN 0.219 nan 8.360 nan 0.000 0.400 162 P HA 0.022 nan 4.420 nan 0.000 0.271 162 P C -0.322 176.966 177.300 -0.021 0.000 1.216 162 P CA -0.065 63.019 63.100 -0.026 0.000 0.776 162 P CB 0.815 32.497 31.700 -0.030 0.000 0.881 163 E N 2.179 122.368 120.200 -0.018 0.000 2.238 163 E HA -0.023 4.327 4.350 -0.000 0.000 0.264 163 E C 1.176 177.773 176.600 -0.005 0.000 1.136 163 E CA -0.011 56.382 56.400 -0.013 0.000 0.929 163 E CB 0.632 30.325 29.700 -0.013 0.000 1.010 163 E HN 0.228 nan 8.360 nan 0.000 0.440 164 V N 2.599 122.508 119.914 -0.009 0.000 2.626 164 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 164 V C 0.642 176.740 176.094 0.006 0.000 1.067 164 V CA 1.725 64.021 62.300 -0.007 0.000 1.081 164 V CB 0.034 31.843 31.823 -0.023 0.000 0.686 164 V HN 0.591 nan 8.190 nan 0.000 0.468 165 A N 0.015 122.837 122.820 0.004 0.000 2.337 165 A HA 0.756 5.076 4.320 -0.000 0.000 0.331 165 A C -0.525 177.064 177.584 0.009 0.000 1.137 165 A CA 0.146 52.186 52.037 0.004 0.000 0.807 165 A CB 1.801 20.795 19.000 -0.009 0.000 1.250 165 A HN 1.129 nan 8.150 nan 0.000 0.468 166 V N -0.766 119.150 119.914 0.003 0.000 3.102 166 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 166 V C -0.440 175.625 176.094 -0.050 0.000 1.135 166 V CA -1.077 61.219 62.300 -0.007 0.000 1.022 166 V CB 1.784 33.621 31.823 0.024 0.000 1.056 166 V HN 1.034 nan 8.190 nan 0.000 0.436 167 R N 1.879 122.350 120.500 -0.049 0.000 2.387 167 R HA 0.638 4.978 4.340 -0.000 0.000 0.314 167 R C -0.674 175.574 176.300 -0.085 0.000 0.958 167 R CA -0.721 55.337 56.100 -0.070 0.000 0.846 167 R CB 1.240 31.516 30.300 -0.040 0.000 1.147 167 R HN 0.857 nan 8.270 nan 0.000 0.447 168 R N 1.804 122.213 120.500 -0.153 0.000 2.828 168 R HA 0.486 4.826 4.340 -0.000 0.000 0.264 168 R C -0.777 175.545 176.300 0.036 0.000 1.022 168 R CA -0.760 55.262 56.100 -0.130 0.000 1.021 168 R CB 2.180 32.187 30.300 -0.488 0.000 1.163 168 R HN 0.599 nan 8.270 nan 0.000 0.494 169 T N 1.622 116.243 114.554 0.111 0.000 2.928 169 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 169 T C 0.313 175.125 174.700 0.187 0.000 1.000 169 T CA -0.647 61.542 62.100 0.148 0.000 0.989 169 T CB 1.457 70.371 68.868 0.078 0.000 1.005 169 T HN 0.211 nan 8.240 nan 0.000 0.442 170 L N 2.309 123.666 121.223 0.223 0.000 2.479 170 L HA 0.296 4.636 4.340 -0.000 0.000 0.249 170 L C 2.193 179.119 176.870 0.093 0.000 1.178 170 L CA -0.591 54.342 54.840 0.155 0.000 0.811 170 L CB 0.380 42.537 42.059 0.163 0.000 1.187 170 L HN 0.742 nan 8.230 nan 0.000 0.480 171 Q N 0.579 120.415 119.800 0.060 0.000 2.096 171 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 171 Q C 1.122 177.147 176.000 0.042 0.000 0.993 171 Q CA 2.136 57.963 55.803 0.040 0.000 0.862 171 Q CB -0.183 28.570 28.738 0.025 0.000 0.915 171 Q HN 0.772 nan 8.270 nan 0.000 0.416 172 D N -1.415 119.014 120.400 0.049 0.000 2.371 172 D HA 0.010 4.650 4.640 -0.000 0.000 0.234 172 D C 0.982 177.309 176.300 0.045 0.000 1.049 172 D CA 0.897 54.923 54.000 0.043 0.000 0.907 172 D CB -0.113 40.713 40.800 0.043 0.000 0.891 172 D HN 0.396 nan 8.370 nan 0.000 0.531 173 G N 0.059 108.892 108.800 0.056 0.000 2.176 173 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 173 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 173 G C 0.313 175.239 174.900 0.044 0.000 0.979 173 G CA -0.101 45.025 45.100 0.044 0.000 0.641 173 G HN 0.467 nan 8.290 nan 0.000 0.530 174 R N 0.739 121.286 120.500 0.078 0.000 2.537 174 R HA 0.439 4.779 4.340 -0.000 0.000 0.280 174 R C 0.128 176.470 176.300 0.070 0.000 1.058 174 R CA 0.654 56.779 56.100 0.041 0.000 1.057 174 R CB 1.028 31.402 30.300 0.124 0.000 0.973 174 R HN 0.201 nan 8.270 nan 0.000 0.438 175 S N 3.094 118.714 115.700 -0.133 0.000 2.454 175 S HA 0.613 5.083 4.470 -0.000 0.000 0.306 175 S C -1.217 173.237 174.600 -0.243 0.000 1.100 175 S CA -0.611 57.545 58.200 -0.074 0.000 1.087 175 S CB 0.414 63.564 63.200 -0.084 0.000 1.019 175 S HN 0.400 nan 8.310 nan 0.000 0.480 176 F N 2.558 122.469 119.950 -0.064 0.000 2.569 176 F HA 0.518 5.045 4.527 -0.000 0.000 0.312 176 F C 0.454 176.135 175.800 -0.198 0.000 1.109 176 F CA -1.060 56.880 58.000 -0.100 0.000 0.919 176 F CB 1.800 40.758 39.000 -0.070 0.000 1.211 176 F HN 0.317 nan 8.300 nan 0.000 0.446 177 R N 3.270 123.791 120.500 0.035 0.000 2.410 177 R HA 0.738 5.078 4.340 -0.000 0.000 0.288 177 R C -0.548 175.719 176.300 -0.056 0.000 1.051 177 R CA -0.593 55.486 56.100 -0.035 0.000 1.021 177 R CB 1.343 31.632 30.300 -0.019 0.000 1.032 177 R HN 0.724 nan 8.270 nan 0.000 0.481 178 I N -2.189 118.322 120.570 -0.098 0.000 3.239 178 I HA 0.479 4.649 4.170 -0.000 0.000 0.314 178 I C -0.615 175.519 176.117 0.029 0.000 1.126 178 I CA -1.399 59.876 61.300 -0.042 0.000 0.973 178 I CB 1.828 39.756 38.000 -0.120 0.000 1.252 178 I HN 0.136 nan 8.210 nan 0.000 0.463 179 V N 2.446 122.415 119.914 0.092 0.000 2.488 179 V HA 0.334 4.454 4.120 -0.000 0.000 0.277 179 V C -0.038 176.146 176.094 0.149 0.000 1.046 179 V CA 0.058 62.408 62.300 0.083 0.000 0.986 179 V CB 0.680 32.522 31.823 0.031 0.000 0.989 179 V HN 0.676 nan 8.190 nan 0.000 0.475 180 K N 4.402 124.831 120.400 0.048 0.000 2.803 180 K HA 0.423 4.743 4.320 -0.000 0.000 0.229 180 K C -1.405 175.202 176.600 0.012 0.000 1.084 180 K CA -0.234 56.044 56.287 -0.015 0.000 1.063 180 K CB 1.306 33.854 32.500 0.080 0.000 1.254 180 K HN 0.403 nan 8.250 nan 0.000 0.551 181 V N 5.142 125.008 119.914 -0.080 0.000 2.318 181 V HA 0.423 4.543 4.120 -0.000 0.000 0.271 181 V C -0.095 175.972 176.094 -0.045 0.000 1.030 181 V CA -0.650 61.645 62.300 -0.009 0.000 0.844 181 V CB 0.044 31.836 31.823 -0.051 0.000 1.015 181 V HN 0.495 nan 8.190 nan 0.000 0.460 182 F N 4.708 124.606 119.950 -0.086 0.000 2.502 182 F HA 0.350 4.877 4.527 0.000 0.000 0.371 182 F C 1.131 176.890 175.800 -0.069 0.000 1.083 182 F CA 0.178 58.132 58.000 -0.077 0.000 1.174 182 F CB 0.344 39.302 39.000 -0.071 0.000 1.096 182 F HN 0.349 nan 8.300 nan 0.000 0.545 183 R N 2.190 122.725 120.500 0.058 0.000 2.437 183 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 183 R C -0.226 176.106 176.300 0.053 0.000 0.955 183 R CA -0.758 55.364 56.100 0.037 0.000 0.851 183 R CB 1.733 32.042 30.300 0.015 0.000 1.161 183 R HN 0.715 nan 8.270 nan 0.000 0.446 184 S N 2.711 118.431 115.700 0.034 0.000 2.576 184 S HA 0.089 4.558 4.470 -0.000 0.000 0.272 184 S C -1.668 172.957 174.600 0.042 0.000 1.352 184 S CA -0.974 57.246 58.200 0.034 0.000 1.021 184 S CB 0.797 63.999 63.200 0.003 0.000 0.887 184 S HN 0.342 nan 8.310 nan 0.000 0.542 185 P HA -0.064 nan 4.420 nan 0.000 0.215 185 P C 1.644 178.962 177.300 0.030 0.000 1.153 185 P CA 1.996 65.121 63.100 0.042 0.000 0.853 185 P CB -0.309 31.414 31.700 0.039 0.000 0.788 186 A N 0.184 123.017 122.820 0.021 0.000 1.902 186 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 186 A C 2.357 179.942 177.584 0.001 0.000 1.181 186 A CA 1.928 53.971 52.037 0.011 0.000 0.623 186 A CB -1.340 17.665 19.000 0.007 0.000 0.818 186 A HN 0.290 nan 8.150 nan 0.000 0.443 187 E N -0.745 119.451 120.200 -0.007 0.000 2.072 187 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 187 E C 1.834 178.418 176.600 -0.026 0.000 0.985 187 E CA 1.097 57.480 56.400 -0.028 0.000 0.801 187 E CB -0.185 29.491 29.700 -0.041 0.000 0.750 187 E HN 0.334 nan 8.360 nan 0.000 0.452 188 L N 1.354 122.584 121.223 0.012 0.000 1.994 188 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 188 L C 2.474 179.362 176.870 0.031 0.000 1.071 188 L CA 2.067 56.938 54.840 0.053 0.000 0.745 188 L CB -1.268 40.875 42.059 0.140 0.000 0.892 188 L HN 0.218 nan 8.230 nan 0.000 0.431 189 T N -0.606 113.964 114.554 0.026 0.000 2.624 189 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 189 T C 1.719 176.425 174.700 0.011 0.000 1.041 189 T CA 1.902 64.011 62.100 0.015 0.000 1.159 189 T CB -0.204 68.674 68.868 0.017 0.000 0.863 189 T HN 0.508 nan 8.240 nan 0.000 0.434 190 E N 0.924 121.126 120.200 0.004 0.000 2.058 190 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 190 E C 2.374 178.974 176.600 -0.001 0.000 0.997 190 E CA 1.164 57.564 56.400 0.001 0.000 0.801 190 E CB -0.086 29.608 29.700 -0.010 0.000 0.746 190 E HN 0.415 nan 8.360 nan 0.000 0.450 191 R N -0.060 120.426 120.500 -0.023 0.000 2.092 191 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 191 R C 2.592 178.916 176.300 0.039 0.000 1.119 191 R CA 1.327 57.413 56.100 -0.022 0.000 0.970 191 R CB -0.227 29.994 30.300 -0.132 0.000 0.864 191 R HN 0.284 nan 8.270 nan 0.000 0.440 192 L N -0.252 120.972 121.223 0.003 0.000 2.156 192 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 192 L C 2.206 179.144 176.870 0.113 0.000 1.095 192 L CA 1.049 55.858 54.840 -0.052 0.000 0.770 192 L CB -0.393 41.456 42.059 -0.350 0.000 0.914 192 L HN 0.172 nan 8.230 nan 0.000 0.439 193 T N 0.075 114.676 114.554 0.079 0.000 2.759 193 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 193 T C 1.901 176.649 174.700 0.081 0.000 1.042 193 T CA 1.396 63.549 62.100 0.089 0.000 1.140 193 T CB -0.196 68.704 68.868 0.053 0.000 0.864 193 T HN 0.443 nan 8.240 nan 0.000 0.455 194 A N 0.734 123.596 122.820 0.071 0.000 2.168 194 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 194 A C 1.841 179.479 177.584 0.090 0.000 1.152 194 A CA 0.690 52.766 52.037 0.064 0.000 0.716 194 A CB -0.521 18.507 19.000 0.048 0.000 0.794 194 A HN 0.518 nan 8.150 nan 0.000 0.465 195 L N -1.248 120.063 121.223 0.147 0.000 2.685 195 L HA 0.279 4.619 4.340 -0.000 0.000 0.233 195 L C 1.453 178.381 176.870 0.096 0.000 1.173 195 L CA 0.457 55.404 54.840 0.178 0.000 0.961 195 L CB -0.120 42.123 42.059 0.306 0.000 1.217 195 L HN 0.512 nan 8.230 nan 0.000 0.478 196 G N -1.254 107.571 108.800 0.041 0.000 2.157 196 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 196 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 196 G C -0.307 174.491 174.900 -0.170 0.000 0.982 196 G CA -0.491 44.556 45.100 -0.088 0.000 0.650 196 G HN 0.286 nan 8.290 nan 0.000 0.527 197 W N 1.001 122.279 121.300 -0.037 0.000 2.448 197 W HA 0.695 5.354 4.660 -0.000 0.000 0.339 197 W C 0.508 177.009 176.519 -0.029 0.000 1.124 197 W CA -0.438 56.883 57.345 -0.040 0.000 1.262 197 W CB 1.393 30.784 29.460 -0.115 0.000 1.251 197 W HN 0.102 nan 8.180 nan 0.000 0.597 198 S N 1.728 117.574 115.700 0.243 0.000 2.442 198 S HA 0.583 5.052 4.470 -0.000 0.000 0.297 198 S C -0.883 173.813 174.600 0.160 0.000 1.131 198 S CA -0.663 57.630 58.200 0.154 0.000 1.092 198 S CB 0.518 63.779 63.200 0.102 0.000 0.998 198 S HN 0.408 nan 8.310 nan 0.000 0.478 199 C N 2.658 122.018 119.300 0.100 0.000 2.482 199 C HA 0.660 5.120 4.460 -0.000 0.000 0.317 199 C C 0.223 175.233 174.990 0.034 0.000 1.197 199 C CA -0.916 58.138 59.018 0.059 0.000 1.432 199 C CB 1.328 29.082 27.740 0.024 0.000 2.062 199 C HN 0.794 nan 8.230 nan 0.000 0.471 200 S N 1.973 117.685 115.700 0.019 0.000 2.520 200 S HA 0.578 5.048 4.470 -0.000 0.000 0.324 200 S C -0.469 174.121 174.600 -0.016 0.000 1.069 200 S CA -0.430 57.778 58.200 0.013 0.000 1.121 200 S CB 0.853 64.070 63.200 0.028 0.000 0.971 200 S HN 0.528 nan 8.310 nan 0.000 0.463 201 V N 4.006 123.909 119.914 -0.018 0.000 2.487 201 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 201 V C -0.640 175.455 176.094 0.003 0.000 1.028 201 V CA -0.716 61.558 62.300 -0.044 0.000 0.860 201 V CB 1.788 33.586 31.823 -0.041 0.000 0.991 201 V HN 0.757 nan 8.190 nan 0.000 0.427 202 D N 2.677 123.090 120.400 0.023 0.000 2.857 202 D HA 0.242 4.882 4.640 -0.000 0.000 0.227 202 D C -0.744 175.605 176.300 0.081 0.000 1.192 202 D CA -0.514 53.516 54.000 0.050 0.000 0.857 202 D CB 2.996 43.826 40.800 0.051 0.000 1.645 202 D HN 0.625 nan 8.370 nan 0.000 0.482 203 E N 1.224 121.476 120.200 0.087 0.000 2.166 203 E HA 0.160 4.510 4.350 -0.000 0.000 0.279 203 E C 0.911 177.592 176.600 0.135 0.000 1.095 203 E CA -0.275 56.200 56.400 0.124 0.000 0.888 203 E CB 0.828 30.593 29.700 0.108 0.000 1.041 203 E HN 0.321 nan 8.360 nan 0.000 0.414 204 V N 1.655 121.682 119.914 0.189 0.000 3.660 204 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 204 V C 0.123 176.363 176.094 0.243 0.000 1.317 204 V CA 0.246 62.651 62.300 0.174 0.000 1.097 204 V CB -0.474 31.446 31.823 0.162 0.000 0.863 204 V HN 0.706 nan 8.190 nan 0.000 0.438 205 H N -0.839 118.338 119.070 0.178 0.000 3.068 205 H HA 0.530 5.086 4.556 -0.000 0.000 0.342 205 H C -3.308 172.169 175.328 0.248 0.000 1.284 205 H CA -1.329 54.827 56.048 0.179 0.000 1.181 205 H CB 2.379 32.231 29.762 0.150 0.000 1.898 205 H HN -0.113 nan 8.280 nan 0.000 0.540 206 P HA 0.134 nan 4.420 nan 0.000 0.263 206 P C 0.461 177.942 177.300 0.302 0.000 1.195 206 P CA 2.095 65.241 63.100 0.077 0.000 0.762 206 P CB 0.675 32.335 31.700 -0.065 0.000 0.799 207 G N 1.521 110.431 108.800 0.183 0.000 2.176 207 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 207 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 207 G C -0.174 174.555 174.900 -0.284 0.000 0.979 207 G CA -0.482 44.622 45.100 0.007 0.000 0.641 207 G HN 0.423 nan 8.290 nan 0.000 0.530 208 F N -0.073 119.998 119.950 0.201 0.000 2.565 208 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 208 F C 0.127 176.006 175.800 0.131 0.000 1.091 208 F CA -1.210 56.897 58.000 0.178 0.000 0.915 208 F CB 1.876 41.014 39.000 0.231 0.000 1.208 208 F HN 0.228 nan 8.300 nan 0.000 0.453 209 L N 0.650 122.009 121.223 0.227 0.000 2.301 209 L HA 0.729 5.069 4.340 -0.000 0.000 0.264 209 L C -1.794 175.135 176.870 0.098 0.000 1.016 209 L CA -1.491 53.435 54.840 0.143 0.000 0.821 209 L CB 1.435 43.533 42.059 0.064 0.000 1.346 209 L HN 0.603 nan 8.230 nan 0.000 0.429 210 Y N 0.274 120.527 120.300 -0.079 0.000 2.442 210 Y HA 0.843 5.393 4.550 -0.000 0.000 0.344 210 Y C -0.725 174.976 175.900 -0.332 0.000 0.976 210 Y CA -0.509 57.474 58.100 -0.195 0.000 1.040 210 Y CB 2.082 40.490 38.460 -0.087 0.000 1.228 210 Y HN 1.099 nan 8.280 nan 0.000 0.451 211 A N 3.077 125.440 122.820 -0.762 0.000 2.386 211 A HA 0.793 5.113 4.320 -0.000 0.000 0.311 211 A C -1.201 176.113 177.584 -0.450 0.000 1.068 211 A CA -0.677 50.950 52.037 -0.683 0.000 0.743 211 A CB 1.337 19.519 19.000 -1.363 0.000 1.258 211 A HN 0.643 nan 8.150 nan 0.000 0.429 212 T N 1.274 115.744 114.554 -0.140 0.000 2.809 212 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 212 T C -0.848 173.870 174.700 0.031 0.000 0.992 212 T CA -0.188 61.910 62.100 -0.003 0.000 0.957 212 T CB 0.441 69.364 68.868 0.091 0.000 0.942 212 T HN 0.713 nan 8.240 nan 0.000 0.439 213 C N 3.449 122.807 119.300 0.097 0.000 2.498 213 C HA 0.682 5.141 4.460 -0.000 0.000 0.316 213 C C 0.231 175.479 174.990 0.431 0.000 1.209 213 C CA -1.194 57.945 59.018 0.201 0.000 1.518 213 C CB 0.945 28.679 27.740 -0.010 0.000 2.147 213 C HN 0.839 nan 8.230 nan 0.000 0.483 214 R N 2.801 123.592 120.500 0.484 0.000 2.494 214 R HA 0.562 4.902 4.340 -0.000 0.000 0.305 214 R C -2.515 173.975 176.300 0.316 0.000 0.959 214 R CA -1.072 55.255 56.100 0.378 0.000 0.864 214 R CB 2.119 32.535 30.300 0.193 0.000 1.159 214 R HN 0.544 nan 8.270 nan 0.000 0.446 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.695 63.100 -0.675 0.000 0.800 215 P CB 0.000 31.370 31.700 -0.550 0.000 0.726