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 1h1y_1_B DATA FIRST_RESID 5 DATA SEQUENCE AAKIAPSMLS SDFANLAAEA DRMVRLGADW LHMDIMDGHF VPNLTIGAPV DATA SEQUENCE IQSLRKHTKA YLDCHLMVTN PSDYVEPLAK AGASGFTFHI EVSRDNWQEL DATA SEQUENCE IQSIKAKGMR PGVSLRPGTP VEEVFPLVEA ENPVELVLVM TVEPGFGGQK DATA SEQUENCE FMPEMMEKVR ALRKKYPSLD IEVDGGLGPS TIDVAASAGA NCIVAGSSIF DATA SEQUENCE GAAEPGEVIS ALRKSVEGSQ 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.507 177.584 -0.128 0.000 1.274 5 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 5 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 6 A N 2.264 125.002 122.820 -0.136 0.000 2.477 6 A HA 0.611 4.968 4.320 0.061 0.000 0.246 6 A C -0.028 177.389 177.584 -0.279 0.000 1.078 6 A CA 0.212 52.141 52.037 -0.179 0.000 0.770 6 A CB 0.110 19.026 19.000 -0.139 0.000 1.011 6 A HN 0.563 nan 8.150 nan 0.000 0.494 7 K N 2.899 123.063 120.400 -0.393 0.000 2.541 7 K HA 0.396 4.752 4.320 0.061 0.000 0.250 7 K C -1.352 174.952 176.600 -0.493 0.000 0.950 7 K CA -0.471 55.435 56.287 -0.635 0.000 0.805 7 K CB 1.769 33.509 32.500 -1.268 0.000 1.166 7 K HN 0.523 nan 8.250 nan 0.000 0.430 8 I N 1.977 122.332 120.570 -0.359 0.000 2.321 8 I HA 0.349 4.556 4.170 0.061 0.000 0.291 8 I C 0.170 176.202 176.117 -0.142 0.000 0.998 8 I CA -0.820 60.354 61.300 -0.210 0.000 1.227 8 I CB 1.088 39.003 38.000 -0.143 0.000 1.368 8 I HN 0.561 nan 8.210 nan 0.000 0.466 9 A N 8.991 131.782 122.820 -0.047 0.000 2.536 9 A HA 0.694 5.051 4.320 0.061 0.000 0.329 9 A C -2.574 175.105 177.584 0.157 0.000 1.321 9 A CA -1.403 50.714 52.037 0.134 0.000 0.804 9 A CB 0.327 19.509 19.000 0.303 0.000 1.126 9 A HN 0.385 nan 8.150 nan 0.000 0.480 10 P HA 0.025 nan 4.420 nan 0.000 0.265 10 P C 0.197 177.692 177.300 0.325 0.000 1.193 10 P CA 0.454 63.669 63.100 0.191 0.000 0.765 10 P CB 0.862 32.626 31.700 0.107 0.000 0.823 11 S N 3.670 119.575 115.700 0.341 0.000 2.416 11 S HA 0.158 4.665 4.470 0.061 0.000 0.287 11 S C 1.315 176.021 174.600 0.178 0.000 1.139 11 S CA -0.548 57.833 58.200 0.302 0.000 1.058 11 S CB -0.366 62.978 63.200 0.239 0.000 0.967 11 S HN 0.187 nan 8.310 nan 0.000 0.495 12 M N 4.757 124.409 119.600 0.087 0.000 2.539 12 M HA -0.015 4.501 4.480 0.061 0.000 0.261 12 M C 1.569 177.579 176.300 -0.483 0.000 1.069 12 M CA 0.574 55.751 55.300 -0.206 0.000 1.081 12 M CB -1.466 31.081 32.600 -0.089 0.000 1.412 12 M HN 0.707 nan 8.290 nan 0.000 0.482 13 L N -0.041 121.080 121.223 -0.169 0.000 2.265 13 L HA -0.063 4.314 4.340 0.061 0.000 0.215 13 L C 1.709 178.433 176.870 -0.244 0.000 1.117 13 L CA 1.524 56.334 54.840 -0.049 0.000 0.782 13 L CB -0.402 41.731 42.059 0.122 0.000 0.914 13 L HN 0.121 nan 8.230 nan 0.000 0.441 14 S N -1.452 114.008 115.700 -0.401 0.000 2.540 14 S HA 0.169 4.675 4.470 0.061 0.000 0.218 14 S C 0.820 174.859 174.600 -0.936 0.000 0.977 14 S CA 0.290 58.229 58.200 -0.435 0.000 0.918 14 S CB -0.195 62.921 63.200 -0.140 0.000 0.806 14 S HN 0.687 nan 8.310 nan 0.000 0.496 15 S N 1.206 116.113 115.700 -1.320 0.000 2.713 15 S HA 0.371 4.877 4.470 0.061 0.000 0.277 15 S C -0.487 173.694 174.600 -0.698 0.000 1.168 15 S CA -0.689 56.740 58.200 -1.285 0.000 0.994 15 S CB 0.634 63.166 63.200 -1.114 0.000 1.054 15 S HN 0.108 nan 8.310 nan 0.000 0.555 16 D N 0.197 120.371 120.400 -0.377 0.000 2.383 16 D HA 0.170 4.846 4.640 0.061 0.000 0.245 16 D C 0.175 176.385 176.300 -0.150 0.000 1.263 16 D CA -0.484 53.412 54.000 -0.173 0.000 0.936 16 D CB -0.749 40.017 40.800 -0.056 0.000 1.053 16 D HN 0.517 nan 8.370 nan 0.000 0.507 17 F N 2.146 122.051 119.950 -0.075 0.000 2.373 17 F HA -0.140 4.427 4.527 0.068 0.000 0.300 17 F C 2.334 178.111 175.800 -0.037 0.000 1.080 17 F CA 0.818 58.784 58.000 -0.057 0.000 1.417 17 F CB 0.184 39.154 39.000 -0.051 0.000 1.070 17 F HN 0.511 nan 8.300 nan 0.000 0.546 18 A N -1.111 121.787 122.820 0.129 0.000 2.251 18 A HA 0.091 4.448 4.320 0.061 0.000 0.209 18 A C 0.879 178.481 177.584 0.031 0.000 1.187 18 A CA 0.382 52.463 52.037 0.073 0.000 0.823 18 A CB -0.147 18.886 19.000 0.055 0.000 0.846 18 A HN 0.249 nan 8.150 nan 0.000 0.486 19 N N -0.067 118.642 118.700 0.015 0.000 2.628 19 N HA 0.229 5.006 4.740 0.061 0.000 0.299 19 N C 0.521 176.019 175.510 -0.020 0.000 1.834 19 N CA -0.085 52.960 53.050 -0.010 0.000 0.871 19 N CB 0.705 39.191 38.487 -0.003 0.000 1.377 19 N HN 0.272 nan 8.380 nan 0.000 0.493 20 L N 0.373 121.587 121.223 -0.014 0.000 2.042 20 L HA -0.170 4.206 4.340 0.061 0.000 0.210 20 L C 2.445 179.305 176.870 -0.017 0.000 1.076 20 L CA 1.619 56.453 54.840 -0.010 0.000 0.749 20 L CB -0.165 41.915 42.059 0.034 0.000 0.893 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 A N -0.284 122.488 122.820 -0.080 0.000 1.902 21 A HA -0.178 4.179 4.320 0.061 0.000 0.217 21 A C 2.486 180.053 177.584 -0.029 0.000 1.181 21 A CA 1.740 53.718 52.037 -0.098 0.000 0.623 21 A CB -0.656 18.114 19.000 -0.383 0.000 0.818 21 A HN 0.436 nan 8.150 nan 0.000 0.443 22 A N -0.477 122.323 122.820 -0.032 0.000 1.898 22 A HA -0.124 4.233 4.320 0.061 0.000 0.216 22 A C 1.966 179.572 177.584 0.036 0.000 1.181 22 A CA 1.558 53.598 52.037 0.005 0.000 0.620 22 A CB -0.410 18.591 19.000 0.001 0.000 0.819 22 A HN 0.480 nan 8.150 nan 0.000 0.442 23 E N 0.006 120.235 120.200 0.049 0.000 2.077 23 E HA -0.134 4.252 4.350 0.061 0.000 0.193 23 E C 2.372 179.048 176.600 0.126 0.000 0.989 23 E CA 1.167 57.634 56.400 0.113 0.000 0.800 23 E CB -0.510 29.258 29.700 0.114 0.000 0.746 23 E HN 0.571 nan 8.360 nan 0.000 0.452 24 A N 1.634 124.511 122.820 0.095 0.000 1.877 24 A HA -0.241 4.115 4.320 0.061 0.000 0.216 24 A C 2.019 179.654 177.584 0.087 0.000 1.186 24 A CA 2.056 54.156 52.037 0.104 0.000 0.620 24 A CB -0.663 18.392 19.000 0.093 0.000 0.822 24 A HN 0.241 nan 8.150 nan 0.000 0.443 25 D N -0.892 119.550 120.400 0.070 0.000 2.117 25 D HA -0.193 4.484 4.640 0.061 0.000 0.197 25 D C 2.126 178.452 176.300 0.043 0.000 0.987 25 D CA 1.497 55.532 54.000 0.059 0.000 0.829 25 D CB -0.171 40.661 40.800 0.053 0.000 0.961 25 D HN 0.437 nan 8.370 nan 0.000 0.460 26 R N -0.681 119.842 120.500 0.039 0.000 2.081 26 R HA -0.119 4.257 4.340 0.061 0.000 0.235 26 R C 2.069 178.365 176.300 -0.006 0.000 1.131 26 R CA 1.166 57.276 56.100 0.017 0.000 0.960 26 R CB -0.093 30.220 30.300 0.021 0.000 0.856 26 R HN 0.221 nan 8.270 nan 0.000 0.436 27 M N 0.129 119.731 119.600 0.003 0.000 2.086 27 M HA -0.126 4.390 4.480 0.061 0.000 0.261 27 M C 2.336 178.636 176.300 -0.001 0.000 1.067 27 M CA 1.193 56.475 55.300 -0.029 0.000 1.116 27 M CB -0.673 31.935 32.600 0.013 0.000 1.348 27 M HN 0.064 nan 8.290 nan 0.000 0.407 28 V N 0.079 120.015 119.914 0.036 0.000 2.295 28 V HA -0.272 3.885 4.120 0.061 0.000 0.246 28 V C 2.496 178.603 176.094 0.021 0.000 1.049 28 V CA 1.693 64.019 62.300 0.044 0.000 1.024 28 V CB -0.695 31.167 31.823 0.066 0.000 0.648 28 V HN 0.442 nan 8.190 nan 0.000 0.447 29 R N -0.438 120.071 120.500 0.016 0.000 2.105 29 R HA -0.108 4.268 4.340 0.061 0.000 0.239 29 R C 2.074 178.367 176.300 -0.010 0.000 1.135 29 R CA 1.310 57.414 56.100 0.006 0.000 0.967 29 R CB -0.360 29.944 30.300 0.007 0.000 0.861 29 R HN 0.437 nan 8.270 nan 0.000 0.442 30 L N -0.729 120.480 121.223 -0.024 0.000 2.610 30 L HA 0.082 4.458 4.340 0.061 0.000 0.232 30 L C 1.136 177.980 176.870 -0.044 0.000 1.149 30 L CA 0.601 55.415 54.840 -0.043 0.000 0.872 30 L CB 0.269 42.286 42.059 -0.071 0.000 0.992 30 L HN 0.519 nan 8.230 nan 0.000 0.447 31 G N -0.719 108.063 108.800 -0.030 0.000 2.192 31 G HA2 -0.176 3.820 3.960 0.061 0.000 0.193 31 G HA3 -0.176 3.820 3.960 0.061 0.000 0.193 31 G C 0.359 175.237 174.900 -0.036 0.000 0.999 31 G CA -0.229 44.851 45.100 -0.033 0.000 0.659 31 G HN 0.404 nan 8.290 nan 0.000 0.503 32 A N 0.351 123.158 122.820 -0.022 0.000 2.511 32 A HA 0.518 4.874 4.320 0.061 0.000 0.242 32 A C 1.163 178.757 177.584 0.018 0.000 1.069 32 A CA 0.996 53.030 52.037 -0.006 0.000 0.763 32 A CB 0.293 19.312 19.000 0.032 0.000 1.001 32 A HN 0.232 nan 8.150 nan 0.000 0.498 33 D N 0.710 121.092 120.400 -0.030 0.000 2.201 33 D HA 0.029 4.705 4.640 0.061 0.000 0.209 33 D C -0.173 176.272 176.300 0.241 0.000 0.961 33 D CA 1.125 55.100 54.000 -0.041 0.000 0.861 33 D CB 0.190 40.781 40.800 -0.349 0.000 0.997 33 D HN 0.659 nan 8.370 nan 0.000 0.486 34 W N 0.418 121.744 121.300 0.043 0.000 3.032 34 W HA 0.529 5.201 4.660 0.020 0.000 0.341 34 W C -0.667 175.947 176.519 0.158 0.000 1.202 34 W CA -0.883 56.545 57.345 0.138 0.000 1.132 34 W CB 0.323 29.869 29.460 0.145 0.000 1.465 34 W HN -0.336 nan 8.180 nan 0.000 0.576 35 L N 1.749 123.238 121.223 0.443 0.000 2.325 35 L HA 0.272 4.648 4.340 0.061 0.000 0.281 35 L C -0.532 176.529 176.870 0.319 0.000 1.004 35 L CA -0.899 54.129 54.840 0.313 0.000 0.823 35 L CB 1.318 43.506 42.059 0.215 0.000 1.236 35 L HN 0.352 nan 8.230 nan 0.000 0.415 36 H N 5.026 124.239 119.070 0.238 0.000 2.723 36 H HA 0.365 4.953 4.556 0.053 0.000 0.294 36 H C -0.612 174.806 175.328 0.150 0.000 1.079 36 H CA -0.324 55.849 56.048 0.209 0.000 1.411 36 H CB 0.695 30.587 29.762 0.217 0.000 1.439 36 H HN 0.310 nan 8.280 nan 0.000 0.474 37 M N 4.570 124.033 119.600 -0.227 0.000 2.066 37 M HA 0.193 4.709 4.480 0.061 0.000 0.340 37 M C -0.660 175.521 176.300 -0.198 0.000 1.053 37 M CA -0.634 54.592 55.300 -0.123 0.000 0.983 37 M CB 0.947 33.501 32.600 -0.077 0.000 1.520 37 M HN 0.591 nan 8.290 nan 0.000 0.428 38 D N 4.691 125.056 120.400 -0.058 0.000 2.339 38 D HA 0.354 5.031 4.640 0.061 0.000 0.241 38 D C -0.176 176.064 176.300 -0.100 0.000 1.183 38 D CA 0.113 54.076 54.000 -0.062 0.000 0.859 38 D CB 1.479 42.309 40.800 0.049 0.000 1.067 38 D HN 0.525 nan 8.370 nan 0.000 0.484 39 I N 3.571 124.026 120.570 -0.191 0.000 2.328 39 I HA 0.238 4.444 4.170 0.061 0.000 0.287 39 I C 0.231 176.206 176.117 -0.236 0.000 1.012 39 I CA -0.234 60.941 61.300 -0.209 0.000 1.195 39 I CB 0.649 38.482 38.000 -0.278 0.000 1.350 39 I HN 0.100 nan 8.210 nan 0.000 0.464 40 M N 5.498 124.994 119.600 -0.173 0.000 2.321 40 M HA 0.266 4.782 4.480 0.061 0.000 0.315 40 M C -0.282 175.966 176.300 -0.086 0.000 1.052 40 M CA -0.683 54.534 55.300 -0.139 0.000 0.936 40 M CB 2.095 34.604 32.600 -0.153 0.000 1.639 40 M HN 0.464 nan 8.290 nan 0.000 0.433 41 D N 0.447 120.833 120.400 -0.025 0.000 2.368 41 D HA 0.197 4.873 4.640 0.061 0.000 0.218 41 D C 1.139 177.536 176.300 0.162 0.000 1.112 41 D CA 0.298 54.335 54.000 0.061 0.000 0.834 41 D CB 0.138 40.987 40.800 0.082 0.000 0.953 41 D HN 0.953 nan 8.370 nan 0.000 0.505 42 G N 0.171 109.012 108.800 0.068 0.000 2.189 42 G HA2 -0.400 3.596 3.960 0.061 0.000 0.267 42 G HA3 -0.400 3.596 3.960 0.061 0.000 0.267 42 G C 0.837 175.706 174.900 -0.052 0.000 0.975 42 G CA 1.021 46.133 45.100 0.019 0.000 0.644 42 G HN 0.534 nan 8.290 nan 0.000 0.537 43 H N -2.232 116.850 119.070 0.019 0.000 2.373 43 H HA 0.385 4.977 4.556 0.060 0.000 0.290 43 H C 1.850 177.208 175.328 0.051 0.000 0.989 43 H CA 0.849 56.920 56.048 0.038 0.000 1.250 43 H CB -0.460 29.341 29.762 0.064 0.000 1.477 43 H HN 0.248 nan 8.280 nan 0.000 0.551 44 F N 1.865 121.851 119.950 0.059 0.000 2.186 44 F HA 0.032 4.595 4.527 0.060 0.000 0.299 44 F C 0.564 176.315 175.800 -0.081 0.000 1.090 44 F CA 0.647 58.631 58.000 -0.027 0.000 1.307 44 F CB 0.322 39.277 39.000 -0.075 0.000 1.019 44 F HN -0.045 nan 8.300 nan 0.000 0.489 45 V N -2.898 116.950 119.914 -0.109 0.000 2.962 45 V HA 0.474 4.631 4.120 0.061 0.000 0.313 45 V C -2.550 173.462 176.094 -0.137 0.000 1.099 45 V CA -1.957 60.219 62.300 -0.207 0.000 0.971 45 V CB 1.473 33.174 31.823 -0.204 0.000 1.028 45 V HN -0.058 nan 8.190 nan 0.000 0.430 46 P HA 0.206 nan 4.420 nan 0.000 0.237 46 P C -0.491 176.766 177.300 -0.071 0.000 1.723 46 P CA 0.541 63.616 63.100 -0.042 0.000 0.882 46 P CB -0.424 31.319 31.700 0.072 0.000 1.810 47 N N 0.031 118.619 118.700 -0.187 0.000 2.598 47 N HA 0.424 5.200 4.740 0.061 0.000 0.263 47 N C -1.946 173.471 175.510 -0.153 0.000 1.254 47 N CA -0.682 52.228 53.050 -0.232 0.000 0.863 47 N CB 1.885 40.010 38.487 -0.604 0.000 1.586 47 N HN -0.014 nan 8.380 nan 0.000 0.491 48 L N 2.720 123.874 121.223 -0.115 0.000 2.376 48 L HA 0.500 4.876 4.340 0.061 0.000 0.275 48 L C 0.595 177.386 176.870 -0.132 0.000 0.987 48 L CA -0.146 54.639 54.840 -0.091 0.000 0.828 48 L CB 1.697 43.727 42.059 -0.047 0.000 1.249 48 L HN 0.937 nan 8.230 nan 0.000 0.409 49 T N 2.599 117.064 114.554 -0.148 0.000 3.556 49 T HA 0.438 4.824 4.350 0.061 0.000 0.204 49 T C 0.422 174.967 174.700 -0.258 0.000 0.896 49 T CA 0.210 62.181 62.100 -0.215 0.000 1.380 49 T CB 0.036 68.823 68.868 -0.135 0.000 1.584 49 T HN 0.541 nan 8.240 nan 0.000 0.411 50 I N -0.971 119.500 120.570 -0.165 0.000 2.994 50 I HA 0.886 5.093 4.170 0.061 0.000 0.306 50 I C -0.144 175.940 176.117 -0.054 0.000 1.195 50 I CA -1.489 59.740 61.300 -0.119 0.000 1.001 50 I CB 2.021 39.978 38.000 -0.072 0.000 1.244 50 I HN 0.593 nan 8.210 nan 0.000 0.437 51 G N 1.150 109.943 108.800 -0.012 0.000 3.251 51 G HA2 0.603 4.599 3.960 0.061 0.000 0.248 51 G HA3 0.603 4.599 3.960 0.061 0.000 0.248 51 G C 0.557 175.491 174.900 0.055 0.000 1.320 51 G CA -0.311 44.814 45.100 0.043 0.000 0.982 51 G HN 0.935 nan 8.290 nan 0.000 0.575 52 A N -0.035 122.847 122.820 0.103 0.000 1.940 52 A HA 0.040 4.396 4.320 0.061 0.000 0.219 52 A C 0.312 177.925 177.584 0.048 0.000 1.176 52 A CA 2.409 54.494 52.037 0.080 0.000 0.631 52 A CB -1.299 17.760 19.000 0.098 0.000 0.814 52 A HN 0.413 nan 8.150 nan 0.000 0.446 53 P HA -0.097 nan 4.420 nan 0.000 0.218 53 P C 1.527 178.847 177.300 0.033 0.000 1.148 53 P CA 1.184 64.301 63.100 0.028 0.000 0.822 53 P CB -0.058 31.654 31.700 0.018 0.000 0.784 54 V N -0.401 119.532 119.914 0.032 0.000 2.379 54 V HA -0.174 3.983 4.120 0.061 0.000 0.245 54 V C 2.292 178.418 176.094 0.053 0.000 1.044 54 V CA 1.354 63.680 62.300 0.043 0.000 1.036 54 V CB -0.996 30.850 31.823 0.039 0.000 0.664 54 V HN 0.028 nan 8.190 nan 0.000 0.453 55 I N 0.184 120.780 120.570 0.043 0.000 2.226 55 I HA -0.284 3.923 4.170 0.061 0.000 0.245 55 I C 2.525 178.666 176.117 0.041 0.000 1.100 55 I CA 1.761 63.083 61.300 0.037 0.000 1.374 55 I CB -1.247 36.766 38.000 0.022 0.000 1.057 55 I HN 0.452 nan 8.210 nan 0.000 0.413 56 Q N 0.692 120.515 119.800 0.039 0.000 2.084 56 Q HA -0.179 4.197 4.340 0.061 0.000 0.202 56 Q C 2.382 178.412 176.000 0.050 0.000 0.978 56 Q CA 2.384 58.208 55.803 0.035 0.000 0.844 56 Q CB 0.127 28.883 28.738 0.028 0.000 0.898 56 Q HN 0.398 nan 8.270 nan 0.000 0.426 57 S N 0.517 116.258 115.700 0.067 0.000 2.368 57 S HA -0.129 4.377 4.470 0.061 0.000 0.224 57 S C 1.709 176.410 174.600 0.168 0.000 1.029 57 S CA 0.978 59.242 58.200 0.107 0.000 0.988 57 S CB -0.310 62.951 63.200 0.103 0.000 0.838 57 S HN 0.380 nan 8.310 nan 0.000 0.462 58 L N 2.336 123.634 121.223 0.126 0.000 2.046 58 L HA 0.016 4.393 4.340 0.061 0.000 0.208 58 L C 2.218 179.169 176.870 0.134 0.000 1.077 58 L CA 1.704 56.626 54.840 0.138 0.000 0.747 58 L CB -0.675 41.439 42.059 0.091 0.000 0.896 58 L HN 0.069 nan 8.230 nan 0.000 0.432 59 R N 0.446 120.994 120.500 0.079 0.000 2.159 59 R HA -0.166 4.211 4.340 0.061 0.000 0.237 59 R C 2.041 178.360 176.300 0.032 0.000 1.131 59 R CA 1.636 57.764 56.100 0.047 0.000 0.982 59 R CB -0.468 29.843 30.300 0.019 0.000 0.868 59 R HN 0.442 nan 8.270 nan 0.000 0.453 60 K N -1.031 119.382 120.400 0.021 0.000 2.362 60 K HA -0.079 4.277 4.320 0.061 0.000 0.200 60 K C 0.945 177.421 176.600 -0.206 0.000 1.046 60 K CA 1.029 57.259 56.287 -0.094 0.000 0.952 60 K CB 0.005 32.422 32.500 -0.138 0.000 0.753 60 K HN 0.446 nan 8.250 nan 0.000 0.466 61 H N -1.168 117.918 119.070 0.025 0.000 2.755 61 H HA 0.135 4.725 4.556 0.056 0.000 0.273 61 H C 0.019 175.367 175.328 0.034 0.000 1.055 61 H CA 0.347 56.413 56.048 0.029 0.000 1.191 61 H CB 1.260 31.042 29.762 0.033 0.000 1.536 61 H HN -0.034 nan 8.280 nan 0.000 0.529 62 T N -0.203 114.424 114.554 0.123 0.000 2.889 62 T HA 0.244 4.631 4.350 0.061 0.000 0.315 62 T C -0.038 174.702 174.700 0.067 0.000 1.291 62 T CA -0.632 61.526 62.100 0.097 0.000 1.028 62 T CB 1.909 70.841 68.868 0.106 0.000 1.235 62 T HN 0.080 nan 8.240 nan 0.000 0.491 63 K N 1.396 121.837 120.400 0.068 0.000 2.358 63 K HA 0.470 4.826 4.320 0.061 0.000 0.200 63 K C 0.805 177.455 176.600 0.084 0.000 1.030 63 K CA -0.341 55.982 56.287 0.060 0.000 1.097 63 K CB 0.697 33.230 32.500 0.055 0.000 0.862 63 K HN 0.649 nan 8.250 nan 0.000 0.534 64 A N 1.093 123.975 122.820 0.104 0.000 2.448 64 A HA -0.031 4.325 4.320 0.061 0.000 0.239 64 A C -0.625 177.055 177.584 0.160 0.000 1.080 64 A CA -0.044 52.085 52.037 0.153 0.000 0.779 64 A CB -0.133 18.963 19.000 0.161 0.000 1.026 64 A HN 0.371 nan 8.150 nan 0.000 0.499 65 Y N 1.473 121.817 120.300 0.073 0.000 2.496 65 Y HA 0.394 4.973 4.550 0.047 0.000 0.334 65 Y C -0.269 175.593 175.900 -0.063 0.000 1.080 65 Y CA 0.091 58.161 58.100 -0.049 0.000 1.355 65 Y CB 0.228 38.597 38.460 -0.151 0.000 1.193 65 Y HN 0.456 nan 8.280 nan 0.000 0.523 66 L N 6.996 128.066 121.223 -0.255 0.000 2.272 66 L HA 0.189 4.566 4.340 0.061 0.000 0.284 66 L C -0.545 176.157 176.870 -0.280 0.000 1.045 66 L CA -0.579 54.177 54.840 -0.140 0.000 0.842 66 L CB 0.614 42.606 42.059 -0.111 0.000 1.224 66 L HN 0.640 nan 8.230 nan 0.000 0.430 67 D N 2.936 123.303 120.400 -0.055 0.000 2.453 67 D HA 0.159 4.836 4.640 0.061 0.000 0.223 67 D C -0.574 175.636 176.300 -0.149 0.000 1.183 67 D CA -0.200 53.782 54.000 -0.031 0.000 0.933 67 D CB 0.390 41.354 40.800 0.273 0.000 1.038 67 D HN 0.350 nan 8.370 nan 0.000 0.513 68 C N 4.413 123.598 119.300 -0.191 0.000 2.347 68 C HA 0.311 4.808 4.460 0.061 0.000 0.353 68 C C 0.267 175.119 174.990 -0.230 0.000 1.273 68 C CA -0.805 58.068 59.018 -0.241 0.000 1.861 68 C CB -0.328 27.274 27.740 -0.229 0.000 2.420 68 C HN 0.606 nan 8.230 nan 0.000 0.542 69 H N 4.099 122.947 119.070 -0.369 0.000 2.581 69 H HA 0.319 4.910 4.556 0.059 0.000 0.308 69 H C -0.817 174.366 175.328 -0.241 0.000 1.040 69 H CA -0.944 54.961 56.048 -0.239 0.000 1.231 69 H CB 0.539 30.253 29.762 -0.080 0.000 1.396 69 H HN 0.497 nan 8.280 nan 0.000 0.467 70 L N 7.306 128.436 121.223 -0.155 0.000 2.356 70 L HA 0.158 4.534 4.340 0.061 0.000 0.282 70 L C 0.168 176.905 176.870 -0.221 0.000 1.132 70 L CA 0.253 54.894 54.840 -0.331 0.000 0.923 70 L CB 0.178 41.953 42.059 -0.472 0.000 1.278 70 L HN 0.817 nan 8.230 nan 0.000 0.436 71 M N 4.550 123.971 119.600 -0.297 0.000 3.512 71 M HA 0.236 4.752 4.480 0.061 0.000 0.231 71 M C -0.186 176.029 176.300 -0.141 0.000 1.345 71 M CA -0.224 54.972 55.300 -0.174 0.000 1.504 71 M CB 0.386 32.921 32.600 -0.109 0.000 1.074 71 M HN 0.370 nan 8.290 nan 0.000 0.615 72 V N -2.492 117.233 119.914 -0.315 0.000 3.040 72 V HA 0.616 4.773 4.120 0.061 0.000 0.312 72 V C 0.790 176.778 176.094 -0.177 0.000 1.115 72 V CA -0.561 61.627 62.300 -0.186 0.000 0.998 72 V CB 1.476 33.084 31.823 -0.359 0.000 1.042 72 V HN 0.579 nan 8.190 nan 0.000 0.433 73 T N -1.070 113.500 114.554 0.026 0.000 3.023 73 T HA 0.010 4.397 4.350 0.061 0.000 0.266 73 T C 0.699 175.427 174.700 0.047 0.000 1.093 73 T CA 1.081 63.220 62.100 0.065 0.000 1.129 73 T CB -0.577 68.374 68.868 0.138 0.000 0.899 73 T HN 1.010 nan 8.240 nan 0.000 0.491 74 N N 1.046 119.800 118.700 0.091 0.000 2.813 74 N HA 0.234 5.010 4.740 0.061 0.000 0.282 74 N C -2.294 173.360 175.510 0.240 0.000 1.748 74 N CA -2.028 51.099 53.050 0.129 0.000 0.860 74 N CB 1.220 39.775 38.487 0.113 0.000 1.204 74 N HN 0.172 nan 8.380 nan 0.000 0.490 75 P HA -0.145 nan 4.420 nan 0.000 0.216 75 P C 1.141 178.661 177.300 0.366 0.000 1.150 75 P CA 1.077 64.369 63.100 0.320 0.000 0.843 75 P CB 0.279 32.139 31.700 0.267 0.000 0.787 76 S N 0.150 115.933 115.700 0.139 0.000 2.402 76 S HA -0.140 4.367 4.470 0.061 0.000 0.233 76 S C 1.394 176.025 174.600 0.051 0.000 1.030 76 S CA 1.499 59.719 58.200 0.033 0.000 1.003 76 S CB -0.873 62.306 63.200 -0.035 0.000 0.813 76 S HN 0.272 nan 8.310 nan 0.000 0.477 77 D N -0.391 120.056 120.400 0.078 0.000 2.363 77 D HA 0.027 4.703 4.640 0.061 0.000 0.226 77 D C 0.571 176.767 176.300 -0.174 0.000 1.020 77 D CA 0.623 54.581 54.000 -0.069 0.000 0.892 77 D CB -0.003 40.708 40.800 -0.149 0.000 0.900 77 D HN 0.499 nan 8.370 nan 0.000 0.531 78 Y N -0.490 119.887 120.300 0.128 0.000 2.458 78 Y HA 0.053 4.639 4.550 0.061 0.000 0.254 78 Y C 2.185 178.257 175.900 0.287 0.000 1.120 78 Y CA -0.140 58.081 58.100 0.202 0.000 1.282 78 Y CB 0.175 38.775 38.460 0.233 0.000 1.109 78 Y HN -0.205 nan 8.280 nan 0.000 0.526 79 V N 0.078 120.130 119.914 0.229 0.000 2.255 79 V HA -0.277 3.879 4.120 0.061 0.000 0.247 79 V C 2.459 178.555 176.094 0.003 0.000 1.051 79 V CA 2.207 64.467 62.300 -0.067 0.000 1.018 79 V CB -0.277 31.369 31.823 -0.295 0.000 0.641 79 V HN 0.317 nan 8.190 nan 0.000 0.445 80 E N -0.207 119.984 120.200 -0.015 0.000 2.031 80 E HA -0.162 4.224 4.350 0.061 0.000 0.193 80 E C 0.353 176.960 176.600 0.011 0.000 0.994 80 E CA 2.011 58.399 56.400 -0.020 0.000 0.800 80 E CB -1.429 28.247 29.700 -0.040 0.000 0.752 80 E HN 0.451 nan 8.360 nan 0.000 0.447 81 P HA -0.111 nan 4.420 nan 0.000 0.215 81 P C 1.647 178.993 177.300 0.077 0.000 1.153 81 P CA 1.102 64.220 63.100 0.030 0.000 0.853 81 P CB -0.093 31.607 31.700 -0.000 0.000 0.788 82 L N -1.546 119.769 121.223 0.154 0.000 2.156 82 L HA -0.080 4.296 4.340 0.061 0.000 0.208 82 L C 2.390 179.322 176.870 0.103 0.000 1.095 82 L CA 1.144 56.082 54.840 0.163 0.000 0.770 82 L CB -0.924 41.312 42.059 0.295 0.000 0.914 82 L HN -0.042 nan 8.230 nan 0.000 0.439 83 A N 0.232 123.100 122.820 0.080 0.000 1.873 83 A HA -0.201 4.156 4.320 0.061 0.000 0.215 83 A C 2.312 179.903 177.584 0.011 0.000 1.186 83 A CA 1.463 53.516 52.037 0.027 0.000 0.616 83 A CB -0.281 18.716 19.000 -0.005 0.000 0.823 83 A HN 0.256 nan 8.150 nan 0.000 0.442 84 K N -0.353 120.054 120.400 0.012 0.000 2.097 84 K HA -0.058 4.299 4.320 0.061 0.000 0.206 84 K C 2.127 178.731 176.600 0.007 0.000 1.049 84 K CA 1.065 57.354 56.287 0.004 0.000 0.933 84 K CB -0.276 32.225 32.500 0.001 0.000 0.717 84 K HN 0.444 nan 8.250 nan 0.000 0.442 85 A N 0.198 123.029 122.820 0.019 0.000 2.067 85 A HA 0.043 4.400 4.320 0.061 0.000 0.219 85 A C 1.475 179.064 177.584 0.008 0.000 1.158 85 A CA 1.364 53.413 52.037 0.019 0.000 0.661 85 A CB -0.314 18.706 19.000 0.033 0.000 0.801 85 A HN 0.456 nan 8.150 nan 0.000 0.452 86 G N -2.465 106.334 108.800 -0.002 0.000 2.138 86 G HA2 0.190 4.187 3.960 0.061 0.000 0.193 86 G HA3 0.190 4.187 3.960 0.061 0.000 0.193 86 G C 0.358 175.225 174.900 -0.056 0.000 0.998 86 G CA 0.168 45.254 45.100 -0.024 0.000 0.668 86 G HN 1.525 nan 8.290 nan 0.000 0.516 87 A N 0.096 122.890 122.820 -0.043 0.000 2.520 87 A HA 0.676 5.033 4.320 0.061 0.000 0.235 87 A C 1.472 178.946 177.584 -0.183 0.000 1.065 87 A CA 1.415 53.397 52.037 -0.091 0.000 0.764 87 A CB 0.420 19.415 19.000 -0.008 0.000 1.002 87 A HN 0.971 nan 8.150 nan 0.000 0.502 88 S N 0.942 116.406 115.700 -0.393 0.000 2.510 88 S HA 0.292 4.798 4.470 0.061 0.000 0.230 88 S C 1.028 175.259 174.600 -0.615 0.000 1.066 88 S CA 0.595 58.399 58.200 -0.660 0.000 0.941 88 S CB 0.109 62.497 63.200 -1.353 0.000 0.829 88 S HN 1.192 nan 8.310 nan 0.000 0.530 89 G N 0.510 108.949 108.800 -0.601 0.000 2.452 89 G HA2 0.646 4.642 3.960 0.061 0.000 0.324 89 G HA3 0.646 4.642 3.960 0.061 0.000 0.324 89 G C -1.699 173.185 174.900 -0.026 0.000 1.214 89 G CA -0.577 44.390 45.100 -0.221 0.000 0.947 89 G HN 0.261 nan 8.290 nan 0.000 0.478 90 F N 1.944 121.853 119.950 -0.068 0.000 2.577 90 F HA 0.510 5.073 4.527 0.060 0.000 0.344 90 F C -0.266 175.552 175.800 0.031 0.000 1.145 90 F CA -0.543 57.456 58.000 -0.001 0.000 0.996 90 F CB 1.971 40.995 39.000 0.039 0.000 1.248 90 F HN 0.356 nan 8.300 nan 0.000 0.447 91 T N 7.321 121.873 114.554 -0.003 0.000 2.772 91 T HA 0.405 4.792 4.350 0.061 0.000 0.288 91 T C -0.602 174.070 174.700 -0.047 0.000 0.994 91 T CA -0.296 61.768 62.100 -0.060 0.000 0.951 91 T CB 0.307 69.081 68.868 -0.157 0.000 0.933 91 T HN 0.412 nan 8.240 nan 0.000 0.447 92 F N 0.527 120.522 119.950 0.075 0.000 2.450 92 F HA 0.609 5.173 4.527 0.062 0.000 0.328 92 F C 0.290 176.058 175.800 -0.054 0.000 1.068 92 F CA -1.318 56.714 58.000 0.053 0.000 1.007 92 F CB 0.721 39.844 39.000 0.206 0.000 1.251 92 F HN 0.405 nan 8.300 nan 0.000 0.492 93 H N 2.033 121.193 119.070 0.150 0.000 2.527 93 H HA 0.220 4.812 4.556 0.061 0.000 0.321 93 H C 0.836 176.284 175.328 0.200 0.000 1.087 93 H CA 0.028 56.110 56.048 0.058 0.000 1.337 93 H CB 2.231 31.889 29.762 -0.173 0.000 1.440 93 H HN 0.861 nan 8.280 nan 0.000 0.490 94 I N 3.275 123.969 120.570 0.207 0.000 2.567 94 I HA -0.188 4.019 4.170 0.061 0.000 0.257 94 I C 1.362 177.610 176.117 0.217 0.000 1.184 94 I CA 1.288 62.709 61.300 0.202 0.000 1.451 94 I CB 0.034 38.065 38.000 0.052 0.000 1.089 94 I HN 0.546 nan 8.210 nan 0.000 0.441 95 E N -0.537 119.830 120.200 0.279 0.000 2.478 95 E HA -0.058 4.328 4.350 0.061 0.000 0.198 95 E C 1.631 178.381 176.600 0.250 0.000 1.046 95 E CA 1.121 57.688 56.400 0.278 0.000 0.870 95 E CB -0.006 29.931 29.700 0.394 0.000 0.818 95 E HN 0.558 nan 8.360 nan 0.000 0.527 96 V N -3.339 116.691 119.914 0.193 0.000 3.382 96 V HA 0.217 4.374 4.120 0.061 0.000 0.296 96 V C 1.080 177.239 176.094 0.107 0.000 1.529 96 V CA 0.248 62.625 62.300 0.128 0.000 1.048 96 V CB 0.429 32.266 31.823 0.023 0.000 0.878 96 V HN 0.162 nan 8.190 nan 0.000 0.442 97 S N 0.193 115.985 115.700 0.153 0.000 2.573 97 S HA 0.379 4.885 4.470 0.061 0.000 0.244 97 S C 0.568 175.273 174.600 0.174 0.000 0.984 97 S CA -0.499 57.758 58.200 0.095 0.000 1.001 97 S CB -0.524 62.706 63.200 0.051 0.000 0.788 97 S HN 0.601 nan 8.310 nan 0.000 0.456 98 R N 1.967 122.569 120.500 0.171 0.000 2.449 98 R HA 0.197 4.574 4.340 0.061 0.000 0.296 98 R C 0.717 177.117 176.300 0.166 0.000 1.047 98 R CA 0.893 57.120 56.100 0.211 0.000 1.018 98 R CB 0.139 30.535 30.300 0.161 0.000 0.962 98 R HN 0.695 nan 8.270 nan 0.000 0.428 99 D N 0.633 121.170 120.400 0.229 0.000 2.495 99 D HA -0.268 4.409 4.640 0.061 0.000 0.175 99 D C -0.152 176.085 176.300 -0.104 0.000 1.040 99 D CA 2.096 56.127 54.000 0.052 0.000 1.049 99 D CB -1.194 39.627 40.800 0.035 0.000 1.105 99 D HN 0.705 nan 8.370 nan 0.000 0.457 100 N N -0.452 118.221 118.700 -0.045 0.000 2.236 100 N HA 0.162 4.939 4.740 0.061 0.000 0.196 100 N C 1.455 176.877 175.510 -0.147 0.000 1.114 100 N CA 0.147 53.121 53.050 -0.126 0.000 0.859 100 N CB -0.083 38.352 38.487 -0.086 0.000 0.982 100 N HN 0.518 nan 8.380 nan 0.000 0.493 101 W N 1.390 122.631 121.300 -0.098 0.000 2.342 101 W HA -0.163 4.534 4.660 0.060 0.000 0.297 101 W C 1.100 177.581 176.519 -0.063 0.000 1.213 101 W CA 0.574 57.849 57.345 -0.117 0.000 1.251 101 W CB -0.688 28.810 29.460 0.062 0.000 1.136 101 W HN 0.123 nan 8.180 nan 0.000 0.526 102 Q N 0.991 120.422 119.800 -0.615 0.000 2.050 102 Q HA -0.240 4.136 4.340 0.061 0.000 0.202 102 Q C 2.355 178.226 176.000 -0.214 0.000 0.980 102 Q CA 2.360 57.866 55.803 -0.495 0.000 0.840 102 Q CB -0.445 27.806 28.738 -0.811 0.000 0.898 102 Q HN 0.477 nan 8.270 nan 0.000 0.424 103 E N 0.378 120.436 120.200 -0.238 0.000 2.106 103 E HA -0.210 4.176 4.350 0.061 0.000 0.192 103 E C 1.913 178.424 176.600 -0.148 0.000 0.984 103 E CA 0.584 56.883 56.400 -0.167 0.000 0.806 103 E CB 0.015 29.616 29.700 -0.164 0.000 0.750 103 E HN 0.194 nan 8.360 nan 0.000 0.458 104 L N 1.260 122.375 121.223 -0.181 0.000 2.017 104 L HA -0.152 4.224 4.340 0.061 0.000 0.208 104 L C 2.167 178.946 176.870 -0.151 0.000 1.073 104 L CA 1.638 56.330 54.840 -0.247 0.000 0.745 104 L CB -0.522 41.245 42.059 -0.487 0.000 0.894 104 L HN 0.275 nan 8.230 nan 0.000 0.432 105 I N -0.855 119.713 120.570 -0.003 0.000 2.163 105 I HA -0.380 3.827 4.170 0.061 0.000 0.243 105 I C 2.534 178.667 176.117 0.026 0.000 1.085 105 I CA 1.548 62.924 61.300 0.127 0.000 1.347 105 I CB -0.381 37.768 38.000 0.249 0.000 1.044 105 I HN 0.425 nan 8.210 nan 0.000 0.408 106 Q N 0.116 119.907 119.800 -0.015 0.000 2.084 106 Q HA -0.162 4.214 4.340 0.061 0.000 0.202 106 Q C 2.423 178.384 176.000 -0.065 0.000 0.978 106 Q CA 1.867 57.649 55.803 -0.036 0.000 0.844 106 Q CB -0.138 28.569 28.738 -0.052 0.000 0.898 106 Q HN 0.439 nan 8.270 nan 0.000 0.426 107 S N 0.733 116.372 115.700 -0.102 0.000 2.383 107 S HA -0.103 4.403 4.470 0.061 0.000 0.227 107 S C 1.944 176.448 174.600 -0.160 0.000 1.026 107 S CA 0.883 59.005 58.200 -0.130 0.000 0.981 107 S CB -0.162 62.941 63.200 -0.161 0.000 0.818 107 S HN 0.268 nan 8.310 nan 0.000 0.472 108 I N 1.205 121.658 120.570 -0.195 0.000 2.142 108 I HA -0.189 4.017 4.170 0.061 0.000 0.240 108 I C 2.523 178.579 176.117 -0.102 0.000 1.078 108 I CA 1.198 62.362 61.300 -0.227 0.000 1.343 108 I CB -0.226 37.651 38.000 -0.206 0.000 1.046 108 I HN 0.152 nan 8.210 nan 0.000 0.405 109 K N 1.491 121.862 120.400 -0.050 0.000 2.097 109 K HA -0.100 4.256 4.320 0.061 0.000 0.206 109 K C 1.992 178.573 176.600 -0.031 0.000 1.049 109 K CA 1.575 57.849 56.287 -0.021 0.000 0.933 109 K CB -0.377 32.124 32.500 0.002 0.000 0.717 109 K HN 0.297 nan 8.250 nan 0.000 0.442 110 A N 0.355 123.147 122.820 -0.046 0.000 2.070 110 A HA -0.094 4.262 4.320 0.061 0.000 0.220 110 A C 1.413 178.970 177.584 -0.046 0.000 1.159 110 A CA 1.319 53.330 52.037 -0.044 0.000 0.656 110 A CB -0.232 18.736 19.000 -0.052 0.000 0.800 110 A HN 0.109 nan 8.150 nan 0.000 0.453 111 K N -1.168 119.197 120.400 -0.058 0.000 2.410 111 K HA 0.216 4.572 4.320 0.061 0.000 0.200 111 K C 0.983 177.559 176.600 -0.039 0.000 1.023 111 K CA 0.582 56.837 56.287 -0.052 0.000 1.149 111 K CB -0.054 32.404 32.500 -0.071 0.000 0.859 111 K HN 0.684 nan 8.250 nan 0.000 0.514 112 G N 1.544 110.325 108.800 -0.032 0.000 2.143 112 G HA2 -0.285 3.711 3.960 0.061 0.000 0.249 112 G HA3 -0.285 3.711 3.960 0.061 0.000 0.249 112 G C 0.178 175.062 174.900 -0.028 0.000 0.981 112 G CA 0.363 45.449 45.100 -0.023 0.000 0.665 112 G HN 0.258 nan 8.290 nan 0.000 0.528 113 M N -0.652 118.930 119.600 -0.030 0.000 2.528 113 M HA 0.477 4.993 4.480 0.061 0.000 0.318 113 M C 0.675 176.977 176.300 0.004 0.000 1.195 113 M CA -0.846 54.438 55.300 -0.027 0.000 1.000 113 M CB 1.585 34.187 32.600 0.003 0.000 1.615 113 M HN 0.119 nan 8.290 nan 0.000 0.469 114 R N 3.088 123.596 120.500 0.014 0.000 2.202 114 R HA 0.361 4.738 4.340 0.061 0.000 0.334 114 R C -2.468 173.886 176.300 0.091 0.000 1.036 114 R CA -1.464 54.671 56.100 0.059 0.000 0.878 114 R CB 0.636 30.993 30.300 0.095 0.000 1.067 114 R HN 0.279 nan 8.270 nan 0.000 0.457 115 P HA 0.219 nan 4.420 nan 0.000 0.280 115 P C -0.798 176.548 177.300 0.077 0.000 1.244 115 P CA -0.148 63.043 63.100 0.151 0.000 0.784 115 P CB 1.770 33.574 31.700 0.174 0.000 0.913 116 G N 0.930 109.736 108.800 0.010 0.000 2.672 116 G HA2 0.552 4.548 3.960 0.061 0.000 0.292 116 G HA3 0.552 4.548 3.960 0.061 0.000 0.292 116 G C -1.767 172.833 174.900 -0.501 0.000 1.375 116 G CA -0.651 44.357 45.100 -0.153 0.000 0.890 116 G HN 0.504 nan 8.290 nan 0.000 0.476 117 V N -0.294 119.311 119.914 -0.514 0.000 2.876 117 V HA 0.853 5.009 4.120 0.061 0.000 0.312 117 V C -0.497 175.314 176.094 -0.471 0.000 1.085 117 V CA -0.496 61.356 62.300 -0.747 0.000 0.945 117 V CB 2.112 33.535 31.823 -0.667 0.000 1.017 117 V HN 1.029 nan 8.190 nan 0.000 0.428 118 S N 5.377 120.762 115.700 -0.524 0.000 2.566 118 S HA 0.866 5.373 4.470 0.061 0.000 0.298 118 S C -1.115 173.307 174.600 -0.297 0.000 1.083 118 S CA -0.719 57.188 58.200 -0.489 0.000 0.978 118 S CB 1.487 64.179 63.200 -0.847 0.000 1.073 118 S HN 1.014 nan 8.310 nan 0.000 0.491 119 L N 1.420 122.589 121.223 -0.091 0.000 2.436 119 L HA 0.722 5.098 4.340 0.061 0.000 0.268 119 L C -0.256 176.725 176.870 0.184 0.000 0.974 119 L CA -1.185 53.708 54.840 0.089 0.000 0.826 119 L CB 1.611 43.680 42.059 0.018 0.000 1.291 119 L HN 0.515 nan 8.230 nan 0.000 0.406 120 R N 2.007 122.668 120.500 0.269 0.000 2.707 120 R HA 0.240 4.617 4.340 0.061 0.000 0.270 120 R C -1.636 174.717 176.300 0.089 0.000 1.083 120 R CA -1.314 54.901 56.100 0.192 0.000 1.182 120 R CB 0.327 30.707 30.300 0.134 0.000 1.084 120 R HN 0.464 nan 8.270 nan 0.000 0.528 121 P HA -0.168 nan 4.420 nan 0.000 0.216 121 P C 1.024 178.326 177.300 0.003 0.000 1.153 121 P CA 1.538 64.645 63.100 0.012 0.000 0.858 121 P CB 0.038 31.736 31.700 -0.004 0.000 0.789 122 G N -1.896 106.908 108.800 0.008 0.000 2.679 122 G HA2 -0.076 3.921 3.960 0.061 0.000 0.212 122 G HA3 -0.076 3.921 3.960 0.061 0.000 0.212 122 G C 0.324 175.227 174.900 0.005 0.000 1.137 122 G CA 0.385 45.486 45.100 0.001 0.000 0.787 122 G HN 0.232 nan 8.290 nan 0.000 0.534 123 T N 2.728 117.292 114.554 0.017 0.000 2.771 123 T HA 0.411 4.797 4.350 0.061 0.000 0.291 123 T C -2.477 172.208 174.700 -0.025 0.000 0.954 123 T CA -0.997 61.108 62.100 0.009 0.000 1.045 123 T CB 1.926 70.819 68.868 0.041 0.000 0.917 123 T HN -0.089 nan 8.240 nan 0.000 0.484 124 P HA 0.063 nan 4.420 nan 0.000 0.268 124 P C 1.082 178.293 177.300 -0.148 0.000 1.204 124 P CA -0.252 62.797 63.100 -0.085 0.000 0.768 124 P CB 0.614 32.261 31.700 -0.089 0.000 0.842 125 V N 3.288 123.105 119.914 -0.162 0.000 2.594 125 V HA -0.263 3.894 4.120 0.061 0.000 0.253 125 V C 1.567 177.281 176.094 -0.633 0.000 1.069 125 V CA 2.060 64.222 62.300 -0.231 0.000 1.082 125 V CB -0.941 30.836 31.823 -0.077 0.000 0.680 125 V HN 0.514 nan 8.190 nan 0.000 0.469 126 E N 0.048 119.788 120.200 -0.766 0.000 2.209 126 E HA -0.233 4.154 4.350 0.061 0.000 0.196 126 E C 2.093 178.239 176.600 -0.757 0.000 0.993 126 E CA 1.483 57.149 56.400 -1.224 0.000 0.819 126 E CB -0.248 29.148 29.700 -0.508 0.000 0.745 126 E HN 0.696 nan 8.360 nan 0.000 0.477 127 E N 0.034 119.982 120.200 -0.419 0.000 2.219 127 E HA -0.174 4.212 4.350 0.061 0.000 0.198 127 E C 1.921 178.361 176.600 -0.266 0.000 0.998 127 E CA 1.619 57.866 56.400 -0.256 0.000 0.818 127 E CB -0.023 29.585 29.700 -0.154 0.000 0.741 127 E HN 0.378 nan 8.360 nan 0.000 0.477 128 V N -2.879 116.865 119.914 -0.283 0.000 3.650 128 V HA 0.042 4.199 4.120 0.061 0.000 0.271 128 V C 1.771 177.862 176.094 -0.005 0.000 1.281 128 V CA 0.314 62.508 62.300 -0.176 0.000 1.120 128 V CB -0.884 30.872 31.823 -0.112 0.000 0.856 128 V HN 0.150 nan 8.190 nan 0.000 0.443 129 F N 1.435 121.360 119.950 -0.042 0.000 2.120 129 F HA -0.073 4.490 4.527 0.060 0.000 0.300 129 F C 0.262 176.039 175.800 -0.038 0.000 1.095 129 F CA 1.485 59.513 58.000 0.047 0.000 1.249 129 F CB -1.646 37.421 39.000 0.113 0.000 0.995 129 F HN 0.350 nan 8.300 nan 0.000 0.480 130 P HA -0.154 nan 4.420 nan 0.000 0.218 130 P C 1.465 178.679 177.300 -0.143 0.000 1.149 130 P CA 1.159 64.249 63.100 -0.016 0.000 0.817 130 P CB -0.008 31.644 31.700 -0.080 0.000 0.785 131 L N -1.510 119.491 121.223 -0.369 0.000 2.141 131 L HA -0.106 4.271 4.340 0.061 0.000 0.209 131 L C 2.320 179.142 176.870 -0.080 0.000 1.094 131 L CA 1.502 56.175 54.840 -0.278 0.000 0.763 131 L CB -1.312 40.559 42.059 -0.314 0.000 0.908 131 L HN -0.146 nan 8.230 nan 0.000 0.437 132 V N -0.956 118.871 119.914 -0.145 0.000 2.548 132 V HA -0.174 3.982 4.120 0.061 0.000 0.249 132 V C 1.980 177.957 176.094 -0.194 0.000 1.055 132 V CA 1.318 63.452 62.300 -0.277 0.000 1.065 132 V CB -0.415 30.989 31.823 -0.698 0.000 0.681 132 V HN 0.473 nan 8.190 nan 0.000 0.462 133 E N 0.180 120.343 120.200 -0.061 0.000 2.479 133 E HA 0.296 4.683 4.350 0.061 0.000 0.193 133 E C 0.989 177.641 176.600 0.087 0.000 1.049 133 E CA 0.243 56.662 56.400 0.031 0.000 0.870 133 E CB 0.229 29.987 29.700 0.097 0.000 0.944 133 E HN 0.599 nan 8.360 nan 0.000 0.492 134 A N 1.454 124.355 122.820 0.134 0.000 2.429 134 A HA -0.025 4.332 4.320 0.061 0.000 0.242 134 A C 1.191 178.845 177.584 0.117 0.000 1.088 134 A CA -0.245 51.907 52.037 0.191 0.000 0.784 134 A CB 0.399 19.611 19.000 0.353 0.000 1.038 134 A HN -0.001 nan 8.150 nan 0.000 0.501 135 E N 0.511 120.769 120.200 0.098 0.000 2.097 135 E HA -0.168 4.219 4.350 0.061 0.000 0.196 135 E C -0.017 176.617 176.600 0.057 0.000 1.000 135 E CA 1.638 58.075 56.400 0.061 0.000 0.804 135 E CB -0.236 29.489 29.700 0.041 0.000 0.740 135 E HN 0.703 nan 8.360 nan 0.000 0.454 136 N N 1.331 120.074 118.700 0.072 0.000 2.776 136 N HA 0.169 4.945 4.740 0.061 0.000 0.245 136 N C -2.618 172.959 175.510 0.112 0.000 1.121 136 N CA -0.993 52.098 53.050 0.068 0.000 0.852 136 N CB 1.968 40.484 38.487 0.047 0.000 1.142 136 N HN 0.018 nan 8.380 nan 0.000 0.514 137 P HA 0.172 nan 4.420 nan 0.000 0.280 137 P C -0.074 177.275 177.300 0.081 0.000 1.272 137 P CA -0.498 62.659 63.100 0.096 0.000 0.819 137 P CB 1.048 32.765 31.700 0.030 0.000 1.122 138 V N -1.696 118.253 119.914 0.058 0.000 2.924 138 V HA 0.216 4.373 4.120 0.061 0.000 0.305 138 V C 0.864 176.954 176.094 -0.006 0.000 1.073 138 V CA 0.090 62.408 62.300 0.030 0.000 1.098 138 V CB -0.205 31.590 31.823 -0.046 0.000 1.000 138 V HN 0.544 nan 8.190 nan 0.000 0.484 139 E N 2.025 122.232 120.200 0.011 0.000 2.538 139 E HA 0.486 4.873 4.350 0.061 0.000 0.207 139 E C -0.288 176.328 176.600 0.027 0.000 1.002 139 E CA -0.003 56.409 56.400 0.019 0.000 0.952 139 E CB 1.103 30.833 29.700 0.050 0.000 1.031 139 E HN 0.699 nan 8.360 nan 0.000 0.476 140 L N -0.094 121.128 121.223 -0.000 0.000 2.591 140 L HA 0.410 4.786 4.340 0.061 0.000 0.257 140 L C -1.903 174.936 176.870 -0.051 0.000 0.935 140 L CA -0.856 53.992 54.840 0.014 0.000 0.873 140 L CB 1.918 44.022 42.059 0.075 0.000 1.397 140 L HN -0.278 nan 8.230 nan 0.000 0.414 141 V N 4.553 124.444 119.914 -0.038 0.000 2.487 141 V HA 0.453 4.609 4.120 0.061 0.000 0.298 141 V C -0.717 175.339 176.094 -0.064 0.000 1.028 141 V CA -0.511 61.743 62.300 -0.075 0.000 0.860 141 V CB 1.761 33.565 31.823 -0.033 0.000 0.991 141 V HN 0.568 nan 8.190 nan 0.000 0.427 142 L N 7.193 128.338 121.223 -0.129 0.000 2.262 142 L HA 0.587 4.963 4.340 0.061 0.000 0.288 142 L C -0.355 176.453 176.870 -0.102 0.000 1.035 142 L CA 0.086 54.848 54.840 -0.131 0.000 0.820 142 L CB 1.421 43.328 42.059 -0.253 0.000 1.204 142 L HN 0.428 nan 8.230 nan 0.000 0.424 143 V N 6.693 126.583 119.914 -0.039 0.000 2.368 143 V HA 0.287 4.444 4.120 0.061 0.000 0.266 143 V C 0.616 176.718 176.094 0.014 0.000 1.045 143 V CA -0.518 61.778 62.300 -0.007 0.000 0.899 143 V CB 0.889 32.719 31.823 0.012 0.000 1.006 143 V HN 0.697 nan 8.190 nan 0.000 0.470 144 M N 4.451 124.077 119.600 0.043 0.000 2.219 144 M HA 0.150 4.667 4.480 0.061 0.000 0.353 144 M C 1.104 177.428 176.300 0.041 0.000 1.304 144 M CA 0.320 55.671 55.300 0.084 0.000 1.115 144 M CB 0.755 33.452 32.600 0.162 0.000 1.664 144 M HN 0.781 nan 8.290 nan 0.000 0.459 145 T N -0.420 114.160 114.554 0.043 0.000 3.134 145 T HA 0.470 4.856 4.350 0.061 0.000 0.260 145 T C 0.252 174.930 174.700 -0.036 0.000 1.027 145 T CA -0.349 61.724 62.100 -0.044 0.000 0.913 145 T CB -0.614 68.248 68.868 -0.009 0.000 1.046 145 T HN 0.571 nan 8.240 nan 0.000 0.553 146 V N -3.419 116.516 119.914 0.036 0.000 3.216 146 V HA 0.640 4.796 4.120 0.061 0.000 0.302 146 V C -1.441 174.692 176.094 0.066 0.000 1.286 146 V CA -1.432 60.899 62.300 0.051 0.000 1.048 146 V CB 2.054 33.935 31.823 0.098 0.000 1.081 146 V HN -0.004 nan 8.190 nan 0.000 0.442 147 E N 3.487 123.722 120.200 0.060 0.000 2.299 147 E HA 0.314 4.701 4.350 0.061 0.000 0.272 147 E C -2.430 174.218 176.600 0.081 0.000 1.043 147 E CA -1.620 54.811 56.400 0.052 0.000 0.895 147 E CB 0.813 30.534 29.700 0.035 0.000 1.011 147 E HN 0.674 nan 8.360 nan 0.000 0.432 148 P HA -0.006 nan 4.420 nan 0.000 0.267 148 P C 0.640 177.924 177.300 -0.026 0.000 1.200 148 P CA 0.470 63.609 63.100 0.065 0.000 0.772 148 P CB 0.947 32.711 31.700 0.108 0.000 0.855 149 G N 0.876 109.613 108.800 -0.106 0.000 3.288 149 G HA2 -0.071 3.926 3.960 0.061 0.000 0.195 149 G HA3 -0.071 3.926 3.960 0.061 0.000 0.195 149 G C -0.552 173.858 174.900 -0.816 0.000 1.093 149 G CA -0.450 44.372 45.100 -0.463 0.000 0.852 149 G HN 0.451 nan 8.290 nan 0.000 0.453 150 F N 0.811 120.782 119.950 0.035 0.000 2.613 150 F HA 0.729 5.292 4.527 0.061 0.000 0.310 150 F C 0.745 176.582 175.800 0.061 0.000 1.085 150 F CA -0.450 57.576 58.000 0.044 0.000 0.945 150 F CB 1.470 40.487 39.000 0.028 0.000 1.298 150 F HN 0.334 nan 8.300 nan 0.000 0.455 151 G N -0.494 108.457 108.800 0.251 0.000 2.557 151 G HA2 0.451 4.447 3.960 0.061 0.000 0.292 151 G HA3 0.451 4.447 3.960 0.061 0.000 0.292 151 G C 0.758 175.753 174.900 0.159 0.000 1.237 151 G CA -0.289 44.916 45.100 0.175 0.000 0.978 151 G HN 1.557 nan 8.290 nan 0.000 0.498 152 G N -1.643 107.231 108.800 0.122 0.000 2.155 152 G HA2 -0.251 3.745 3.960 0.061 0.000 0.257 152 G HA3 -0.251 3.745 3.960 0.061 0.000 0.257 152 G C 0.445 175.397 174.900 0.086 0.000 0.983 152 G CA 0.886 46.042 45.100 0.095 0.000 0.676 152 G HN 0.784 nan 8.290 nan 0.000 0.528 153 Q N -0.249 119.614 119.800 0.105 0.000 2.249 153 Q HA 0.486 4.862 4.340 0.061 0.000 0.226 153 Q C 0.305 176.364 176.000 0.098 0.000 0.983 153 Q CA -0.468 55.389 55.803 0.089 0.000 0.930 153 Q CB 0.897 29.696 28.738 0.102 0.000 1.193 153 Q HN 0.325 nan 8.270 nan 0.000 0.508 154 K N 1.199 121.649 120.400 0.083 0.000 2.322 154 K HA 0.100 4.457 4.320 0.061 0.000 0.283 154 K C -0.359 176.326 176.600 0.141 0.000 1.042 154 K CA -0.241 56.110 56.287 0.106 0.000 0.958 154 K CB 0.311 32.854 32.500 0.071 0.000 0.984 154 K HN 0.374 nan 8.250 nan 0.000 0.473 155 F N 3.323 123.286 119.950 0.023 0.000 2.602 155 F HA -0.041 4.523 4.527 0.061 0.000 0.367 155 F C 0.106 175.917 175.800 0.018 0.000 1.126 155 F CA 0.457 58.470 58.000 0.021 0.000 1.321 155 F CB 0.323 39.332 39.000 0.014 0.000 1.094 155 F HN 0.407 nan 8.300 nan 0.000 0.594 156 M N 8.996 128.179 119.600 -0.695 0.000 2.060 156 M HA 0.212 4.729 4.480 0.061 0.000 0.342 156 M C -1.824 173.970 176.300 -0.843 0.000 1.031 156 M CA -1.552 53.428 55.300 -0.533 0.000 0.981 156 M CB 1.330 33.752 32.600 -0.297 0.000 1.376 156 M HN 0.400 nan 8.290 nan 0.000 0.397 157 P HA -0.236 nan 4.420 nan 0.000 0.216 157 P C 1.157 178.339 177.300 -0.195 0.000 1.150 157 P CA 1.258 64.169 63.100 -0.315 0.000 0.843 157 P CB -0.058 31.646 31.700 0.008 0.000 0.787 158 E N -0.493 119.611 120.200 -0.160 0.000 2.273 158 E HA -0.191 4.196 4.350 0.061 0.000 0.198 158 E C 1.415 177.958 176.600 -0.094 0.000 1.002 158 E CA 1.238 57.582 56.400 -0.095 0.000 0.828 158 E CB -0.996 28.660 29.700 -0.075 0.000 0.747 158 E HN 0.237 nan 8.360 nan 0.000 0.491 159 M N 0.007 119.517 119.600 -0.151 0.000 2.557 159 M HA 0.069 4.586 4.480 0.061 0.000 0.259 159 M C 1.731 177.999 176.300 -0.054 0.000 1.086 159 M CA 0.615 55.852 55.300 -0.105 0.000 1.096 159 M CB -0.548 31.968 32.600 -0.140 0.000 1.424 159 M HN 0.101 nan 8.290 nan 0.000 0.488 160 M N -0.019 119.555 119.600 -0.043 0.000 2.374 160 M HA -0.106 4.410 4.480 0.061 0.000 0.264 160 M C 1.605 177.917 176.300 0.020 0.000 1.067 160 M CA 1.065 56.377 55.300 0.020 0.000 1.103 160 M CB -1.033 31.602 32.600 0.058 0.000 1.402 160 M HN 0.166 nan 8.290 nan 0.000 0.444 161 E N 0.742 120.946 120.200 0.007 0.000 2.153 161 E HA -0.132 4.254 4.350 0.061 0.000 0.194 161 E C 1.933 178.551 176.600 0.030 0.000 0.988 161 E CA 0.957 57.366 56.400 0.015 0.000 0.811 161 E CB -0.198 29.506 29.700 0.007 0.000 0.746 161 E HN 0.546 nan 8.360 nan 0.000 0.466 162 K N 0.305 120.720 120.400 0.026 0.000 2.057 162 K HA -0.042 4.314 4.320 0.061 0.000 0.206 162 K C 2.268 178.909 176.600 0.069 0.000 1.050 162 K CA 0.993 57.308 56.287 0.046 0.000 0.935 162 K CB -0.127 32.387 32.500 0.024 0.000 0.715 162 K HN -0.062 nan 8.250 nan 0.000 0.439 163 V N 1.778 121.724 119.914 0.052 0.000 2.287 163 V HA -0.264 3.892 4.120 0.061 0.000 0.248 163 V C 2.325 178.452 176.094 0.054 0.000 1.053 163 V CA 1.701 64.035 62.300 0.058 0.000 1.027 163 V CB -0.516 31.338 31.823 0.053 0.000 0.646 163 V HN 0.290 nan 8.190 nan 0.000 0.447 164 R N -0.035 120.490 120.500 0.042 0.000 2.083 164 R HA -0.167 4.209 4.340 0.061 0.000 0.237 164 R C 2.468 178.780 176.300 0.020 0.000 1.137 164 R CA 1.585 57.701 56.100 0.026 0.000 0.951 164 R CB -0.706 29.606 30.300 0.020 0.000 0.851 164 R HN 0.546 nan 8.270 nan 0.000 0.434 165 A N 1.256 124.103 122.820 0.044 0.000 1.908 165 A HA -0.157 4.200 4.320 0.061 0.000 0.218 165 A C 2.220 179.811 177.584 0.011 0.000 1.181 165 A CA 1.280 53.347 52.037 0.050 0.000 0.627 165 A CB -0.560 18.529 19.000 0.150 0.000 0.818 165 A HN 0.189 nan 8.150 nan 0.000 0.445 166 L N -1.412 119.871 121.223 0.099 0.000 2.056 166 L HA -0.152 4.224 4.340 0.061 0.000 0.207 166 L C 2.758 179.658 176.870 0.050 0.000 1.078 166 L CA 1.595 56.521 54.840 0.143 0.000 0.749 166 L CB -0.383 41.817 42.059 0.236 0.000 0.901 166 L HN 0.350 nan 8.230 nan 0.000 0.433 167 R N 0.895 121.415 120.500 0.033 0.000 2.092 167 R HA -0.176 4.201 4.340 0.061 0.000 0.231 167 R C 2.177 178.446 176.300 -0.051 0.000 1.119 167 R CA 1.603 57.711 56.100 0.013 0.000 0.970 167 R CB -0.338 29.970 30.300 0.014 0.000 0.864 167 R HN 0.208 nan 8.270 nan 0.000 0.440 168 K N 0.333 120.679 120.400 -0.090 0.000 2.026 168 K HA -0.150 4.206 4.320 0.061 0.000 0.208 168 K C 1.583 178.047 176.600 -0.226 0.000 1.048 168 K CA 1.776 57.987 56.287 -0.126 0.000 0.929 168 K CB 0.007 32.440 32.500 -0.111 0.000 0.713 168 K HN 0.144 nan 8.250 nan 0.000 0.439 169 K N -0.786 119.363 120.400 -0.419 0.000 2.167 169 K HA -0.070 4.286 4.320 0.061 0.000 0.203 169 K C 0.003 176.178 176.600 -0.708 0.000 1.052 169 K CA 0.906 56.749 56.287 -0.740 0.000 0.956 169 K CB 0.190 31.869 32.500 -1.369 0.000 0.735 169 K HN 0.180 nan 8.250 nan 0.000 0.451 170 Y N 0.845 121.091 120.300 -0.090 0.000 2.749 170 Y HA 0.195 4.781 4.550 0.061 0.000 0.343 170 Y C -1.890 173.990 175.900 -0.034 0.000 1.015 170 Y CA -2.280 55.785 58.100 -0.058 0.000 1.270 170 Y CB 1.092 39.522 38.460 -0.050 0.000 1.097 170 Y HN -0.031 nan 8.280 nan 0.000 0.571 171 P HA -0.177 nan 4.420 nan 0.000 0.219 171 P C 1.049 178.376 177.300 0.046 0.000 1.146 171 P CA 1.570 64.692 63.100 0.038 0.000 0.808 171 P CB 0.391 32.099 31.700 0.013 0.000 0.779 172 S N -2.155 113.582 115.700 0.062 0.000 2.578 172 S HA 0.180 4.687 4.470 0.061 0.000 0.231 172 S C 0.524 175.152 174.600 0.047 0.000 0.994 172 S CA -0.611 57.615 58.200 0.044 0.000 0.956 172 S CB -0.862 62.360 63.200 0.036 0.000 0.870 172 S HN -0.022 nan 8.310 nan 0.000 0.494 173 L N 3.011 124.275 121.223 0.068 0.000 2.426 173 L HA 0.426 4.803 4.340 0.061 0.000 0.271 173 L C -0.701 176.196 176.870 0.046 0.000 1.169 173 L CA 0.221 55.090 54.840 0.048 0.000 0.836 173 L CB 0.324 42.413 42.059 0.051 0.000 1.112 173 L HN 0.018 nan 8.230 nan 0.000 0.465 174 D N 5.535 125.963 120.400 0.047 0.000 2.358 174 D HA 0.262 4.939 4.640 0.061 0.000 0.258 174 D C -0.321 176.008 176.300 0.050 0.000 1.223 174 D CA 0.662 54.696 54.000 0.057 0.000 0.886 174 D CB 0.445 41.319 40.800 0.124 0.000 1.120 174 D HN 0.393 nan 8.370 nan 0.000 0.482 175 I N 2.458 123.048 120.570 0.033 0.000 2.355 175 I HA 0.194 4.400 4.170 0.061 0.000 0.288 175 I C 0.483 176.609 176.117 0.015 0.000 0.999 175 I CA -0.597 60.722 61.300 0.032 0.000 1.163 175 I CB 1.574 39.600 38.000 0.042 0.000 1.316 175 I HN 0.158 nan 8.210 nan 0.000 0.454 176 E N 6.074 126.284 120.200 0.016 0.000 2.202 176 E HA 0.682 5.069 4.350 0.061 0.000 0.272 176 E C -1.300 175.295 176.600 -0.008 0.000 0.951 176 E CA -0.773 55.629 56.400 0.004 0.000 0.813 176 E CB 2.264 31.988 29.700 0.039 0.000 1.151 176 E HN 0.429 nan 8.360 nan 0.000 0.398 177 V N 0.315 120.223 119.914 -0.010 0.000 2.735 177 V HA 0.668 4.824 4.120 0.061 0.000 0.310 177 V C -1.031 175.063 176.094 0.000 0.000 1.061 177 V CA -0.878 61.435 62.300 0.022 0.000 0.913 177 V CB 1.894 33.768 31.823 0.084 0.000 1.005 177 V HN 0.697 nan 8.190 nan 0.000 0.428 178 D N 1.813 122.231 120.400 0.030 0.000 2.890 178 D HA 0.688 5.365 4.640 0.061 0.000 0.233 178 D C -0.298 176.065 176.300 0.106 0.000 1.306 178 D CA 0.865 54.881 54.000 0.026 0.000 0.929 178 D CB 1.556 42.337 40.800 -0.031 0.000 1.512 178 D HN 1.622 nan 8.370 nan 0.000 0.568 179 G N 1.804 110.683 108.800 0.132 0.000 2.951 179 G HA2 0.505 4.501 3.960 0.061 0.000 0.508 179 G HA3 0.505 4.501 3.960 0.061 0.000 0.508 179 G C 0.671 175.718 174.900 0.245 0.000 1.203 179 G CA 0.118 45.318 45.100 0.167 0.000 1.209 179 G HN 1.405 nan 8.290 nan 0.000 0.552 180 G N -0.005 108.906 108.800 0.185 0.000 2.153 180 G HA2 -0.119 3.878 3.960 0.061 0.000 0.252 180 G HA3 -0.119 3.878 3.960 0.061 0.000 0.252 180 G C 0.538 175.479 174.900 0.070 0.000 0.994 180 G CA 0.456 45.663 45.100 0.179 0.000 0.698 180 G HN 1.396 nan 8.290 nan 0.000 0.521 181 L N 0.465 121.708 121.223 0.033 0.000 2.367 181 L HA 0.648 5.025 4.340 0.061 0.000 0.275 181 L C 1.043 177.856 176.870 -0.094 0.000 1.129 181 L CA 1.532 56.310 54.840 -0.102 0.000 0.839 181 L CB 0.468 42.495 42.059 -0.054 0.000 1.133 181 L HN 0.549 nan 8.230 nan 0.000 0.453 182 G N 3.761 112.470 108.800 -0.152 0.000 2.548 182 G HA2 0.397 4.394 3.960 0.061 0.000 0.301 182 G HA3 0.397 4.394 3.960 0.061 0.000 0.301 182 G C -2.595 172.231 174.900 -0.125 0.000 1.349 182 G CA -0.397 44.640 45.100 -0.106 0.000 0.792 182 G HN 0.303 nan 8.290 nan 0.000 0.481 183 P HA -0.106 nan 4.420 nan 0.000 0.216 183 P C 2.118 179.358 177.300 -0.099 0.000 1.150 183 P CA 2.454 65.501 63.100 -0.088 0.000 0.843 183 P CB 0.192 31.854 31.700 -0.064 0.000 0.787 184 S N -2.247 113.391 115.700 -0.103 0.000 2.522 184 S HA -0.040 4.466 4.470 0.061 0.000 0.227 184 S C 1.523 176.025 174.600 -0.162 0.000 0.986 184 S CA 1.398 59.537 58.200 -0.102 0.000 0.929 184 S CB -1.357 61.801 63.200 -0.070 0.000 0.769 184 S HN 0.267 nan 8.310 nan 0.000 0.529 185 T N -2.077 112.316 114.554 -0.269 0.000 3.043 185 T HA 0.358 4.745 4.350 0.061 0.000 0.272 185 T C 1.236 175.664 174.700 -0.454 0.000 0.990 185 T CA -0.050 61.752 62.100 -0.497 0.000 0.897 185 T CB -0.272 67.988 68.868 -1.013 0.000 1.111 185 T HN 0.215 nan 8.240 nan 0.000 0.529 186 I N 2.880 123.287 120.570 -0.272 0.000 2.315 186 I HA -0.037 4.169 4.170 0.061 0.000 0.248 186 I C 1.497 177.539 176.117 -0.124 0.000 1.117 186 I CA 1.329 62.516 61.300 -0.189 0.000 1.404 186 I CB -0.297 37.622 38.000 -0.135 0.000 1.071 186 I HN 0.039 nan 8.210 nan 0.000 0.419 187 D N -0.085 120.253 120.400 -0.103 0.000 2.123 187 D HA -0.193 4.484 4.640 0.061 0.000 0.196 187 D C 2.364 178.642 176.300 -0.037 0.000 0.992 187 D CA 1.647 55.610 54.000 -0.061 0.000 0.833 187 D CB -0.607 40.164 40.800 -0.049 0.000 0.954 187 D HN 0.330 nan 8.370 nan 0.000 0.455 188 V N 0.599 120.494 119.914 -0.032 0.000 2.515 188 V HA -0.153 4.003 4.120 0.061 0.000 0.250 188 V C 2.083 178.214 176.094 0.061 0.000 1.058 188 V CA 1.984 64.302 62.300 0.030 0.000 1.064 188 V CB -0.295 31.580 31.823 0.086 0.000 0.675 188 V HN 0.189 nan 8.190 nan 0.000 0.461 189 A N -0.410 122.432 122.820 0.037 0.000 1.930 189 A HA 0.132 4.488 4.320 0.061 0.000 0.215 189 A C 2.377 179.976 177.584 0.025 0.000 1.176 189 A CA 1.611 53.693 52.037 0.075 0.000 0.632 189 A CB -0.771 18.262 19.000 0.056 0.000 0.819 189 A HN 0.729 nan 8.150 nan 0.000 0.445 190 A N -0.449 122.364 122.820 -0.012 0.000 1.930 190 A HA -0.030 4.327 4.320 0.061 0.000 0.217 190 A C 2.396 179.975 177.584 -0.008 0.000 1.175 190 A CA 1.922 53.947 52.037 -0.020 0.000 0.627 190 A CB -0.755 18.222 19.000 -0.038 0.000 0.815 190 A HN 0.421 nan 8.150 nan 0.000 0.443 191 S N -0.033 115.666 115.700 -0.002 0.000 2.382 191 S HA -0.025 4.482 4.470 0.061 0.000 0.228 191 S C 2.208 176.815 174.600 0.011 0.000 1.027 191 S CA 1.069 59.270 58.200 0.002 0.000 0.991 191 S CB -0.373 62.831 63.200 0.005 0.000 0.823 191 S HN 0.782 nan 8.310 nan 0.000 0.469 192 A N 0.359 123.194 122.820 0.024 0.000 2.067 192 A HA 0.360 4.716 4.320 0.061 0.000 0.219 192 A C 1.799 179.396 177.584 0.023 0.000 1.158 192 A CA 1.471 53.526 52.037 0.030 0.000 0.661 192 A CB -0.612 18.419 19.000 0.052 0.000 0.801 192 A HN 0.895 nan 8.150 nan 0.000 0.452 193 G N -3.026 105.784 108.800 0.016 0.000 2.227 193 G HA2 0.245 4.241 3.960 0.061 0.000 0.168 193 G HA3 0.245 4.241 3.960 0.061 0.000 0.168 193 G C 0.308 175.214 174.900 0.010 0.000 1.006 193 G CA 0.043 45.149 45.100 0.011 0.000 0.684 193 G HN 1.411 nan 8.290 nan 0.000 0.489 194 A N 0.978 123.805 122.820 0.012 0.000 2.440 194 A HA 0.573 4.930 4.320 0.061 0.000 0.251 194 A C 1.237 178.805 177.584 -0.028 0.000 1.089 194 A CA 0.810 52.849 52.037 0.002 0.000 0.779 194 A CB 0.191 19.201 19.000 0.015 0.000 1.022 194 A HN 0.887 nan 8.150 nan 0.000 0.492 195 N N 0.429 119.101 118.700 -0.046 0.000 2.239 195 N HA 0.029 4.806 4.740 0.061 0.000 0.208 195 N C -0.527 174.894 175.510 -0.148 0.000 1.200 195 N CA 0.168 53.167 53.050 -0.085 0.000 0.895 195 N CB 0.199 38.641 38.487 -0.076 0.000 1.085 195 N HN 0.390 nan 8.380 nan 0.000 0.500 196 C N 2.954 122.172 119.300 -0.138 0.000 2.281 196 C HA 0.583 5.079 4.460 0.061 0.000 0.323 196 C C -0.254 174.656 174.990 -0.134 0.000 1.270 196 C CA -0.906 57.982 59.018 -0.216 0.000 1.559 196 C CB -0.164 27.478 27.740 -0.164 0.000 2.239 196 C HN 0.234 nan 8.230 nan 0.000 0.488 197 I N 4.668 125.144 120.570 -0.156 0.000 2.354 197 I HA 0.306 4.512 4.170 0.061 0.000 0.286 197 I C -0.001 176.066 176.117 -0.083 0.000 1.007 197 I CA -0.304 60.935 61.300 -0.102 0.000 1.167 197 I CB 1.020 38.958 38.000 -0.103 0.000 1.320 197 I HN 0.275 nan 8.210 nan 0.000 0.458 198 V N 5.778 125.643 119.914 -0.082 0.000 2.407 198 V HA 0.778 4.935 4.120 0.061 0.000 0.278 198 V C 0.436 176.514 176.094 -0.026 0.000 1.037 198 V CA -0.411 61.834 62.300 -0.091 0.000 0.900 198 V CB 1.366 33.003 31.823 -0.310 0.000 0.983 198 V HN 0.892 nan 8.190 nan 0.000 0.459 199 A N 3.413 126.248 122.820 0.024 0.000 2.455 199 A HA 0.849 5.206 4.320 0.061 0.000 0.300 199 A C 0.371 178.031 177.584 0.126 0.000 1.040 199 A CA 0.147 52.213 52.037 0.048 0.000 0.697 199 A CB 1.902 20.904 19.000 0.003 0.000 1.265 199 A HN 0.863 nan 8.150 nan 0.000 0.407 200 G N 0.328 109.221 108.800 0.154 0.000 2.495 200 G HA2 0.278 4.274 3.960 0.061 0.000 0.219 200 G HA3 0.278 4.274 3.960 0.061 0.000 0.219 200 G C 1.675 176.738 174.900 0.271 0.000 1.875 200 G CA 1.176 46.430 45.100 0.257 0.000 0.757 200 G HN 1.457 nan 8.290 nan 0.000 0.682 201 S N 1.359 117.161 115.700 0.170 0.000 2.402 201 S HA -0.202 4.305 4.470 0.061 0.000 0.233 201 S C 2.421 177.082 174.600 0.100 0.000 1.030 201 S CA 2.316 60.599 58.200 0.139 0.000 1.003 201 S CB -0.736 62.522 63.200 0.096 0.000 0.813 201 S HN 0.752 nan 8.310 nan 0.000 0.477 202 S N 1.204 116.943 115.700 0.065 0.000 2.447 202 S HA 0.129 4.635 4.470 0.061 0.000 0.233 202 S C 1.684 176.278 174.600 -0.011 0.000 1.006 202 S CA 0.814 59.024 58.200 0.017 0.000 0.957 202 S CB -0.630 62.564 63.200 -0.009 0.000 0.773 202 S HN 0.634 nan 8.310 nan 0.000 0.507 203 I N -0.980 119.581 120.570 -0.015 0.000 2.899 203 I HA 0.197 4.403 4.170 0.061 0.000 0.257 203 I C 1.683 177.686 176.117 -0.190 0.000 1.115 203 I CA 0.462 61.676 61.300 -0.143 0.000 1.451 203 I CB -0.166 37.678 38.000 -0.260 0.000 1.251 203 I HN 0.174 nan 8.210 nan 0.000 0.456 204 F N 1.075 121.018 119.950 -0.012 0.000 2.365 204 F HA -0.020 4.546 4.527 0.065 0.000 0.300 204 F C 2.249 178.042 175.800 -0.012 0.000 1.090 204 F CA 1.124 59.114 58.000 -0.017 0.000 1.408 204 F CB -0.386 38.598 39.000 -0.027 0.000 1.060 204 F HN 0.031 nan 8.300 nan 0.000 0.534 205 G N -0.655 108.227 108.800 0.138 0.000 3.189 205 G HA2 0.408 4.404 3.960 0.061 0.000 0.225 205 G HA3 0.408 4.404 3.960 0.061 0.000 0.225 205 G C 0.343 175.263 174.900 0.035 0.000 1.159 205 G CA 0.297 45.446 45.100 0.082 0.000 0.763 205 G HN 0.312 nan 8.290 nan 0.000 0.549 206 A N -0.137 122.687 122.820 0.006 0.000 2.316 206 A HA 0.730 5.086 4.320 0.061 0.000 0.284 206 A C 1.538 179.112 177.584 -0.018 0.000 1.115 206 A CA 0.303 52.331 52.037 -0.015 0.000 0.812 206 A CB 1.108 20.085 19.000 -0.040 0.000 1.064 206 A HN 0.563 nan 8.150 nan 0.000 0.489 207 A N 0.815 123.625 122.820 -0.015 0.000 1.968 207 A HA 0.098 4.455 4.320 0.061 0.000 0.217 207 A C 0.712 178.281 177.584 -0.024 0.000 1.169 207 A CA 1.084 53.113 52.037 -0.014 0.000 0.638 207 A CB -0.015 18.979 19.000 -0.011 0.000 0.812 207 A HN 0.655 nan 8.150 nan 0.000 0.446 208 E N -0.438 119.742 120.200 -0.033 0.000 3.303 208 E HA 0.170 4.556 4.350 0.061 0.000 0.215 208 E C -2.147 174.418 176.600 -0.058 0.000 1.181 208 E CA -1.730 54.646 56.400 -0.040 0.000 0.998 208 E CB 0.898 30.577 29.700 -0.035 0.000 1.312 208 E HN 0.382 nan 8.360 nan 0.000 0.412 209 P HA -0.149 nan 4.420 nan 0.000 0.218 209 P C 1.339 178.575 177.300 -0.106 0.000 1.148 209 P CA 0.984 64.015 63.100 -0.114 0.000 0.822 209 P CB 0.373 31.974 31.700 -0.166 0.000 0.784 210 G N 0.563 109.313 108.800 -0.082 0.000 2.402 210 G HA2 -0.216 3.780 3.960 0.061 0.000 0.216 210 G HA3 -0.216 3.780 3.960 0.061 0.000 0.216 210 G C 1.571 176.433 174.900 -0.063 0.000 1.162 210 G CA 0.470 45.528 45.100 -0.070 0.000 0.777 210 G HN 0.286 nan 8.290 nan 0.000 0.539 211 E N -0.120 120.046 120.200 -0.056 0.000 2.110 211 E HA -0.073 4.313 4.350 0.061 0.000 0.193 211 E C 2.731 179.297 176.600 -0.058 0.000 0.988 211 E CA 0.812 57.181 56.400 -0.051 0.000 0.804 211 E CB -0.067 29.607 29.700 -0.043 0.000 0.745 211 E HN 0.301 nan 8.360 nan 0.000 0.458 212 V N 1.475 121.350 119.914 -0.066 0.000 2.295 212 V HA -0.263 3.893 4.120 0.061 0.000 0.246 212 V C 2.246 178.293 176.094 -0.078 0.000 1.049 212 V CA 1.504 63.761 62.300 -0.071 0.000 1.024 212 V CB -0.373 31.403 31.823 -0.078 0.000 0.648 212 V HN 0.279 nan 8.190 nan 0.000 0.447 213 I N -0.046 120.472 120.570 -0.087 0.000 2.163 213 I HA -0.252 3.954 4.170 0.061 0.000 0.243 213 I C 2.597 178.666 176.117 -0.079 0.000 1.085 213 I CA 1.742 62.989 61.300 -0.088 0.000 1.347 213 I CB -0.412 37.532 38.000 -0.093 0.000 1.044 213 I HN 0.271 nan 8.210 nan 0.000 0.408 214 S N 0.601 116.259 115.700 -0.069 0.000 2.368 214 S HA -0.156 4.350 4.470 0.061 0.000 0.225 214 S C 2.225 176.788 174.600 -0.062 0.000 1.030 214 S CA 1.323 59.486 58.200 -0.062 0.000 0.999 214 S CB -0.318 62.851 63.200 -0.052 0.000 0.844 214 S HN 0.553 nan 8.310 nan 0.000 0.459 215 A N 1.442 124.225 122.820 -0.061 0.000 1.902 215 A HA -0.001 4.355 4.320 0.061 0.000 0.217 215 A C 2.099 179.642 177.584 -0.068 0.000 1.181 215 A CA 1.100 53.101 52.037 -0.060 0.000 0.623 215 A CB -0.700 18.265 19.000 -0.058 0.000 0.818 215 A HN 0.453 nan 8.150 nan 0.000 0.443 216 L N -1.104 120.073 121.223 -0.076 0.000 2.017 216 L HA -0.185 4.192 4.340 0.061 0.000 0.208 216 L C 2.814 179.632 176.870 -0.087 0.000 1.073 216 L CA 1.839 56.628 54.840 -0.085 0.000 0.745 216 L CB -0.528 41.477 42.059 -0.091 0.000 0.894 216 L HN 0.472 nan 8.230 nan 0.000 0.432 217 R N 0.847 121.295 120.500 -0.087 0.000 2.081 217 R HA -0.183 4.194 4.340 0.061 0.000 0.235 217 R C 2.309 178.565 176.300 -0.075 0.000 1.131 217 R CA 1.534 57.580 56.100 -0.090 0.000 0.960 217 R CB -0.026 30.221 30.300 -0.089 0.000 0.856 217 R HN 0.280 nan 8.270 nan 0.000 0.436 218 K N -0.148 120.213 120.400 -0.064 0.000 2.063 218 K HA -0.129 4.227 4.320 0.061 0.000 0.208 218 K C 2.249 178.817 176.600 -0.053 0.000 1.048 218 K CA 1.647 57.901 56.287 -0.054 0.000 0.928 218 K CB -0.232 32.239 32.500 -0.048 0.000 0.713 218 K HN 0.096 nan 8.250 nan 0.000 0.442 219 S N 0.602 116.267 115.700 -0.058 0.000 2.356 219 S HA -0.124 4.382 4.470 0.061 0.000 0.223 219 S C 2.038 176.606 174.600 -0.054 0.000 1.032 219 S CA 1.208 59.375 58.200 -0.055 0.000 1.005 219 S CB -0.199 62.962 63.200 -0.063 0.000 0.867 219 S HN 0.089 nan 8.310 nan 0.000 0.449 220 V N 2.005 121.882 119.914 -0.063 0.000 2.295 220 V HA -0.151 4.006 4.120 0.061 0.000 0.246 220 V C 2.461 178.522 176.094 -0.054 0.000 1.049 220 V CA 2.213 64.476 62.300 -0.062 0.000 1.024 220 V CB -0.791 30.983 31.823 -0.081 0.000 0.648 220 V HN 0.566 nan 8.190 nan 0.000 0.447 221 E N 0.257 120.424 120.200 -0.056 0.000 2.150 221 E HA -0.122 4.265 4.350 0.061 0.000 0.193 221 E C 2.288 178.865 176.600 -0.038 0.000 0.985 221 E CA 1.059 57.430 56.400 -0.048 0.000 0.814 221 E CB -0.409 29.262 29.700 -0.049 0.000 0.752 221 E HN 0.661 nan 8.360 nan 0.000 0.466 222 G N 0.608 109.386 108.800 -0.038 0.000 2.443 222 G HA2 -0.208 3.789 3.960 0.061 0.000 0.219 222 G HA3 -0.208 3.789 3.960 0.061 0.000 0.219 222 G C 1.655 176.538 174.900 -0.028 0.000 1.131 222 G CA 0.494 45.575 45.100 -0.031 0.000 0.775 222 G HN 0.132 nan 8.290 nan 0.000 0.547 223 S N -0.802 114.880 115.700 -0.029 0.000 2.436 223 S HA 0.418 4.924 4.470 0.061 0.000 0.228 223 S C 1.099 175.686 174.600 -0.022 0.000 1.014 223 S CA 1.351 59.536 58.200 -0.024 0.000 0.950 223 S CB 0.045 63.230 63.200 -0.024 0.000 0.784 223 S HN 1.004 nan 8.310 nan 0.000 0.504 224 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 224 Q HA 0.000 4.376 4.340 0.061 0.000 0.214 224 Q CA 0.000 nan 55.803 nan 0.000 1.022 224 Q CB 0.000 nan 28.738 nan 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481