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 3hb7_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXAKHAILVI DXLNDFVGEK APLRCPGGET IIPDLQKIFE WVRGREGDDI DATA SEQUENCE HLVHIQEAHR KNXXXXXVRP LHAVKGTWGS DFIPELYPQE DEYIVQKRRH DATA SEQUENCE SGFAHTDLDL YLKEEGIDTV VLTGVWTNVC VRSTATDALA NAYKVITLSD DATA SEQUENCE GTASKTEEXH EYGLNDLSIF TKVXTVDQYI QAWE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.109 45.100 0.014 0.000 0.502 3 K N 1.232 121.851 120.400 0.365 0.000 2.427 3 K HA 0.681 5.001 4.320 0.000 0.000 0.252 3 K C -1.232 175.667 176.600 0.498 0.000 0.931 3 K CA -0.491 55.995 56.287 0.332 0.000 0.793 3 K CB 1.418 34.017 32.500 0.165 0.000 1.211 3 K HN 0.913 nan 8.250 nan 0.000 0.426 4 H N 0.487 119.707 119.070 0.250 0.000 2.747 4 H HA 0.638 5.194 4.556 0.000 0.000 0.371 4 H C -1.203 174.225 175.328 0.166 0.000 1.161 4 H CA -1.340 54.872 56.048 0.272 0.000 1.167 4 H CB 2.207 32.259 29.762 0.483 0.000 1.732 4 H HN 0.636 nan 8.280 nan 0.000 0.544 5 A N 3.364 126.309 122.820 0.208 0.000 2.343 5 A HA 0.500 4.820 4.320 0.000 0.000 0.316 5 A C -0.630 177.015 177.584 0.102 0.000 1.104 5 A CA -0.627 51.488 52.037 0.130 0.000 0.768 5 A CB 0.654 19.682 19.000 0.046 0.000 1.213 5 A HN 0.583 nan 8.150 nan 0.000 0.456 6 I N 3.166 123.787 120.570 0.086 0.000 2.321 6 I HA 0.271 4.442 4.170 0.000 0.000 0.291 6 I C -0.698 175.397 176.117 -0.037 0.000 0.998 6 I CA -0.292 61.029 61.300 0.035 0.000 1.227 6 I CB 1.317 39.356 38.000 0.064 0.000 1.368 6 I HN 0.486 nan 8.210 nan 0.000 0.466 7 L N 7.170 128.374 121.223 -0.031 0.000 2.272 7 L HA 0.482 4.822 4.340 0.000 0.000 0.289 7 L C -0.494 176.367 176.870 -0.014 0.000 1.032 7 L CA -0.865 53.945 54.840 -0.050 0.000 0.810 7 L CB 1.464 43.502 42.059 -0.035 0.000 1.205 7 L HN 0.280 nan 8.230 nan 0.000 0.422 8 V N 5.220 125.115 119.914 -0.030 0.000 2.350 8 V HA 0.400 4.520 4.120 0.000 0.000 0.276 8 V C 0.122 176.295 176.094 0.132 0.000 1.028 8 V CA -0.244 62.099 62.300 0.072 0.000 0.860 8 V CB 1.604 33.484 31.823 0.095 0.000 0.990 8 V HN 0.527 nan 8.190 nan 0.000 0.453 9 I N 4.752 125.404 120.570 0.136 0.000 2.355 9 I HA 0.475 4.645 4.170 0.000 0.000 0.288 9 I C -0.127 176.091 176.117 0.169 0.000 0.999 9 I CA -0.127 61.257 61.300 0.139 0.000 1.163 9 I CB 1.200 39.258 38.000 0.097 0.000 1.316 9 I HN 0.627 nan 8.210 nan 0.000 0.454 13 N N 0.231 118.623 118.700 -0.512 0.000 2.205 13 N HA -0.151 4.589 4.740 0.000 0.000 0.186 13 N C 0.852 176.016 175.510 -0.576 0.000 1.015 13 N CA 1.415 54.032 53.050 -0.721 0.000 0.862 13 N CB 0.001 37.481 38.487 -1.679 0.000 0.986 13 N HN 0.591 nan 8.380 nan 0.000 0.429 14 D N -0.572 119.448 120.400 -0.633 0.000 2.218 14 D HA -0.066 4.574 4.640 0.000 0.000 0.204 14 D C 1.039 177.153 176.300 -0.310 0.000 0.976 14 D CA 0.759 54.439 54.000 -0.533 0.000 0.853 14 D CB 0.082 40.378 40.800 -0.840 0.000 0.939 14 D HN 0.229 nan 8.370 nan 0.000 0.481 15 F N -0.630 119.293 119.950 -0.046 0.000 2.637 15 F HA 0.177 4.704 4.527 0.000 0.000 0.284 15 F C 0.773 176.584 175.800 0.018 0.000 1.105 15 F CA -0.230 57.784 58.000 0.023 0.000 1.356 15 F CB 0.166 39.203 39.000 0.063 0.000 1.096 15 F HN -0.347 nan 8.300 nan 0.000 0.616 16 V N 0.519 120.523 119.914 0.151 0.000 2.357 16 V HA 0.809 4.929 4.120 0.000 0.000 0.284 16 V C 0.238 176.366 176.094 0.057 0.000 1.018 16 V CA -0.328 62.026 62.300 0.091 0.000 0.841 16 V CB 0.596 32.464 31.823 0.075 0.000 0.991 16 V HN 0.442 nan 8.190 nan 0.000 0.437 17 G N 3.548 112.380 108.800 0.053 0.000 2.362 17 G HA2 -0.021 3.939 3.960 0.000 0.000 0.656 17 G HA3 -0.021 3.939 3.960 0.000 0.000 0.656 17 G C -0.002 174.931 174.900 0.055 0.000 1.376 17 G CA -0.212 44.920 45.100 0.054 0.000 0.971 17 G HN 0.549 nan 8.290 nan 0.000 0.636 18 E N 0.277 120.505 120.200 0.046 0.000 2.110 18 E HA -0.113 4.238 4.350 0.000 0.000 0.193 18 E C 2.759 179.389 176.600 0.051 0.000 0.988 18 E CA 2.038 58.460 56.400 0.037 0.000 0.804 18 E CB -0.080 29.637 29.700 0.028 0.000 0.745 18 E HN 0.735 nan 8.360 nan 0.000 0.458 19 K N 0.268 120.711 120.400 0.072 0.000 2.444 19 K HA 0.374 4.694 4.320 0.000 0.000 0.193 19 K C 0.561 177.232 176.600 0.119 0.000 1.024 19 K CA 0.605 56.942 56.287 0.083 0.000 1.077 19 K CB -0.010 32.538 32.500 0.080 0.000 0.833 19 K HN 0.211 nan 8.250 nan 0.000 0.517 20 A N 1.878 124.773 122.820 0.125 0.000 2.511 20 A HA 0.440 4.761 4.320 0.000 0.000 0.242 20 A C -1.360 176.294 177.584 0.118 0.000 1.069 20 A CA -0.796 51.323 52.037 0.137 0.000 0.763 20 A CB 0.357 19.419 19.000 0.103 0.000 1.001 20 A HN 0.220 nan 8.150 nan 0.000 0.498 21 P HA -0.040 nan 4.420 nan 0.000 0.217 21 P C 0.044 177.402 177.300 0.097 0.000 1.150 21 P CA 1.181 64.339 63.100 0.096 0.000 0.832 21 P CB 0.088 31.843 31.700 0.092 0.000 0.787 22 L N -1.050 120.252 121.223 0.132 0.000 2.637 22 L HA 0.322 4.662 4.340 0.000 0.000 0.241 22 L C 0.458 177.498 176.870 0.283 0.000 1.398 22 L CA -0.705 54.258 54.840 0.206 0.000 0.895 22 L CB 0.514 42.739 42.059 0.277 0.000 1.183 22 L HN -0.180 nan 8.230 nan 0.000 0.497 23 R N 0.729 121.335 120.500 0.177 0.000 2.522 23 R HA 0.159 4.499 4.340 0.000 0.000 0.284 23 R C -0.482 175.882 176.300 0.108 0.000 1.032 23 R CA 0.018 56.204 56.100 0.142 0.000 1.049 23 R CB 0.803 31.148 30.300 0.075 0.000 0.956 23 R HN 0.492 nan 8.270 nan 0.000 0.422 24 C N 8.881 128.232 119.300 0.085 0.000 2.264 24 C HA 0.476 4.936 4.460 0.000 0.000 0.322 24 C C -1.485 173.432 174.990 -0.122 0.000 1.210 24 C CA -2.470 56.486 59.018 -0.104 0.000 1.539 24 C CB 0.923 28.587 27.740 -0.127 0.000 2.167 24 C HN 0.775 nan 8.230 nan 0.000 0.463 25 P HA 0.001 nan 4.420 nan 0.000 0.218 25 P C 1.612 178.831 177.300 -0.134 0.000 1.149 25 P CA 1.713 64.742 63.100 -0.118 0.000 0.817 25 P CB 0.055 31.678 31.700 -0.127 0.000 0.785 26 G N -0.232 108.449 108.800 -0.199 0.000 2.448 26 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 26 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 26 G C 1.769 176.578 174.900 -0.152 0.000 1.127 26 G CA 0.846 45.824 45.100 -0.205 0.000 0.766 26 G HN 0.352 nan 8.290 nan 0.000 0.552 27 G N 1.443 110.176 108.800 -0.111 0.000 2.422 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 27 G C 1.613 176.489 174.900 -0.039 0.000 1.146 27 G CA 1.137 46.207 45.100 -0.050 0.000 0.769 27 G HN 0.601 nan 8.290 nan 0.000 0.547 28 E N 0.942 121.119 120.200 -0.039 0.000 2.110 28 E HA -0.190 4.160 4.350 0.000 0.000 0.193 28 E C 2.538 179.110 176.600 -0.047 0.000 0.988 28 E CA 1.649 58.030 56.400 -0.031 0.000 0.804 28 E CB -1.048 28.639 29.700 -0.022 0.000 0.745 28 E HN 0.566 nan 8.360 nan 0.000 0.458 29 T N 0.853 115.366 114.554 -0.068 0.000 2.881 29 T HA -0.115 4.235 4.350 0.000 0.000 0.270 29 T C 2.117 176.773 174.700 -0.073 0.000 1.068 29 T CA 1.309 63.364 62.100 -0.075 0.000 1.131 29 T CB -0.707 68.101 68.868 -0.100 0.000 0.871 29 T HN 0.461 nan 8.240 nan 0.000 0.479 30 I N -2.134 118.391 120.570 -0.076 0.000 3.883 30 I HA 0.356 4.526 4.170 0.000 0.000 0.326 30 I C 1.939 178.020 176.117 -0.061 0.000 1.283 30 I CA -0.197 61.063 61.300 -0.067 0.000 1.161 30 I CB -0.539 37.420 38.000 -0.069 0.000 1.012 30 I HN 0.091 nan 8.210 nan 0.000 0.421 31 I N 2.296 122.831 120.570 -0.059 0.000 2.226 31 I HA -0.121 4.049 4.170 0.000 0.000 0.245 31 I C -0.247 175.819 176.117 -0.085 0.000 1.100 31 I CA 1.616 62.872 61.300 -0.074 0.000 1.374 31 I CB -1.441 36.528 38.000 -0.053 0.000 1.057 31 I HN 0.229 nan 8.210 nan 0.000 0.413 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 0.785 178.059 177.300 -0.044 0.000 1.153 32 P CA 1.479 64.552 63.100 -0.046 0.000 0.848 32 P CB -0.060 31.621 31.700 -0.031 0.000 0.787 33 D N -0.803 119.572 120.400 -0.041 0.000 2.117 33 D HA -0.110 4.530 4.640 0.000 0.000 0.198 33 D C 1.890 178.176 176.300 -0.022 0.000 0.982 33 D CA 0.885 54.870 54.000 -0.025 0.000 0.828 33 D CB -0.792 39.996 40.800 -0.021 0.000 0.967 33 D HN 0.112 nan 8.370 nan 0.000 0.464 34 L N 0.430 121.612 121.223 -0.069 0.000 2.093 34 L HA -0.172 4.168 4.340 0.000 0.000 0.208 34 L C 2.437 179.165 176.870 -0.237 0.000 1.085 34 L CA 1.106 55.875 54.840 -0.120 0.000 0.755 34 L CB -0.407 41.530 42.059 -0.202 0.000 0.904 34 L HN 0.092 nan 8.230 nan 0.000 0.435 35 Q N -0.060 119.595 119.800 -0.242 0.000 2.084 35 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 35 Q C 2.258 178.268 176.000 0.018 0.000 0.978 35 Q CA 1.397 57.090 55.803 -0.184 0.000 0.844 35 Q CB -0.089 28.583 28.738 -0.109 0.000 0.898 35 Q HN 0.375 nan 8.270 nan 0.000 0.426 36 K N 0.730 121.151 120.400 0.036 0.000 2.026 36 K HA -0.154 4.166 4.320 0.000 0.000 0.208 36 K C 2.021 178.741 176.600 0.200 0.000 1.048 36 K CA 0.889 57.234 56.287 0.097 0.000 0.929 36 K CB 0.007 32.536 32.500 0.048 0.000 0.713 36 K HN 0.154 nan 8.250 nan 0.000 0.439 37 I N 0.866 121.567 120.570 0.219 0.000 2.226 37 I HA -0.256 3.914 4.170 0.000 0.000 0.245 37 I C 2.153 178.586 176.117 0.527 0.000 1.100 37 I CA 1.370 62.893 61.300 0.373 0.000 1.374 37 I CB -0.721 37.478 38.000 0.332 0.000 1.057 37 I HN 0.205 nan 8.210 nan 0.000 0.413 38 F N 1.517 121.570 119.950 0.171 0.000 2.102 38 F HA -0.276 4.251 4.527 0.000 0.000 0.298 38 F C 2.957 178.830 175.800 0.122 0.000 1.105 38 F CA 1.361 59.440 58.000 0.131 0.000 1.239 38 F CB -0.489 38.572 39.000 0.102 0.000 0.991 38 F HN 0.169 nan 8.300 nan 0.000 0.474 39 E N -0.095 120.315 120.200 0.350 0.000 2.077 39 E HA -0.314 4.036 4.350 0.000 0.000 0.193 39 E C 1.552 178.275 176.600 0.205 0.000 0.989 39 E CA 1.488 58.022 56.400 0.222 0.000 0.800 39 E CB -1.767 28.044 29.700 0.185 0.000 0.746 39 E HN 0.665 nan 8.360 nan 0.000 0.452 40 W N 0.386 121.729 121.300 0.072 0.000 2.358 40 W HA -0.116 4.544 4.660 0.000 0.000 0.303 40 W C 2.167 178.682 176.519 -0.008 0.000 1.208 40 W CA 1.903 59.268 57.345 0.033 0.000 1.274 40 W CB -0.273 29.216 29.460 0.047 0.000 1.138 40 W HN 0.134 nan 8.180 nan 0.000 0.515 41 V N 1.427 121.303 119.914 -0.063 0.000 2.307 41 V HA -0.269 3.851 4.120 0.000 0.000 0.245 41 V C 2.525 178.425 176.094 -0.323 0.000 1.045 41 V CA 2.345 64.386 62.300 -0.430 0.000 1.024 41 V CB -0.767 30.981 31.823 -0.126 0.000 0.651 41 V HN 0.137 nan 8.190 nan 0.000 0.449 42 R N -0.138 120.278 120.500 -0.140 0.000 2.096 42 R HA -0.111 4.229 4.340 0.000 0.000 0.235 42 R C 2.389 178.605 176.300 -0.140 0.000 1.127 42 R CA 1.461 57.489 56.100 -0.120 0.000 0.968 42 R CB -0.780 29.501 30.300 -0.032 0.000 0.861 42 R HN 0.598 nan 8.270 nan 0.000 0.440 43 G N 0.792 109.513 108.800 -0.132 0.000 2.422 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 43 G C 0.639 175.403 174.900 -0.227 0.000 1.146 43 G CA -0.105 44.913 45.100 -0.137 0.000 0.769 43 G HN 0.200 nan 8.290 nan 0.000 0.547 44 R N 1.057 121.313 120.500 -0.408 0.000 2.679 44 R HA 0.444 4.784 4.340 0.000 0.000 0.268 44 R C 0.126 176.239 176.300 -0.313 0.000 1.044 44 R CA 0.474 56.297 56.100 -0.462 0.000 1.105 44 R CB 0.182 29.988 30.300 -0.824 0.000 0.989 44 R HN 0.274 nan 8.270 nan 0.000 0.447 45 E N 1.054 121.112 120.200 -0.237 0.000 2.231 45 E HA 0.529 4.879 4.350 0.000 0.000 0.277 45 E C 0.341 176.835 176.600 -0.176 0.000 0.999 45 E CA -0.300 55.997 56.400 -0.172 0.000 0.827 45 E CB 1.391 31.023 29.700 -0.113 0.000 1.101 45 E HN 1.012 nan 8.360 nan 0.000 0.393 46 G N 0.448 109.158 108.800 -0.149 0.000 2.566 46 G HA2 -0.045 3.915 3.960 0.000 0.000 0.599 46 G HA3 -0.045 3.915 3.960 0.000 0.000 0.599 46 G C -0.248 174.554 174.900 -0.164 0.000 1.292 46 G CA -0.040 44.980 45.100 -0.134 0.000 0.922 46 G HN 0.695 nan 8.290 nan 0.000 0.514 47 D N -0.414 119.910 120.400 -0.126 0.000 2.720 47 D HA 0.189 4.829 4.640 0.000 0.000 0.285 47 D C 0.822 177.097 176.300 -0.042 0.000 1.359 47 D CA -0.127 53.795 54.000 -0.130 0.000 0.818 47 D CB 0.159 40.894 40.800 -0.107 0.000 1.108 47 D HN 0.307 nan 8.370 nan 0.000 0.474 48 D N -0.003 120.332 120.400 -0.108 0.000 2.178 48 D HA -0.015 4.625 4.640 0.000 0.000 0.201 48 D C 0.803 177.093 176.300 -0.017 0.000 0.980 48 D CA 0.952 54.908 54.000 -0.072 0.000 0.842 48 D CB 1.002 41.663 40.800 -0.233 0.000 0.948 48 D HN 0.419 nan 8.370 nan 0.000 0.472 49 I N 0.034 120.539 120.570 -0.109 0.000 2.498 49 I HA 0.209 4.379 4.170 0.000 0.000 0.290 49 I C -0.023 176.153 176.117 0.099 0.000 1.032 49 I CA -0.589 60.720 61.300 0.015 0.000 1.073 49 I CB 2.289 40.155 38.000 -0.223 0.000 1.251 49 I HN -0.139 nan 8.210 nan 0.000 0.426 50 H N 5.590 124.659 119.070 -0.002 0.000 2.616 50 H HA 0.597 5.154 4.556 0.000 0.000 0.353 50 H C -0.989 174.312 175.328 -0.045 0.000 1.170 50 H CA -1.001 55.043 56.048 -0.006 0.000 1.212 50 H CB 2.767 32.581 29.762 0.087 0.000 1.653 50 H HN 0.257 nan 8.280 nan 0.000 0.537 51 L N 2.516 123.733 121.223 -0.011 0.000 2.313 51 L HA 0.374 4.714 4.340 0.000 0.000 0.283 51 L C -0.860 175.866 176.870 -0.240 0.000 1.013 51 L CA -0.880 53.833 54.840 -0.211 0.000 0.816 51 L CB 1.749 43.566 42.059 -0.404 0.000 1.236 51 L HN 0.255 nan 8.230 nan 0.000 0.419 52 V N 2.510 122.238 119.914 -0.310 0.000 2.531 52 V HA 0.403 4.523 4.120 0.000 0.000 0.301 52 V C -0.498 175.379 176.094 -0.362 0.000 1.034 52 V CA -0.778 61.363 62.300 -0.265 0.000 0.865 52 V CB 1.699 33.419 31.823 -0.171 0.000 0.995 52 V HN 0.591 nan 8.190 nan 0.000 0.424 53 H N 5.174 124.148 119.070 -0.160 0.000 2.476 53 H HA 0.572 5.128 4.556 0.000 0.000 0.328 53 H C -0.768 174.592 175.328 0.054 0.000 1.073 53 H CA -0.343 55.633 56.048 -0.120 0.000 1.229 53 H CB 2.192 31.645 29.762 -0.515 0.000 1.432 53 H HN 0.462 nan 8.280 nan 0.000 0.477 54 I N 3.894 124.619 120.570 0.258 0.000 2.389 54 I HA 0.171 4.341 4.170 0.000 0.000 0.288 54 I C -0.204 176.038 176.117 0.208 0.000 0.999 54 I CA -0.719 60.689 61.300 0.180 0.000 1.129 54 I CB 1.803 39.844 38.000 0.069 0.000 1.288 54 I HN 0.506 nan 8.210 nan 0.000 0.444 55 Q N 4.661 124.520 119.800 0.099 0.000 2.337 55 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 55 Q C -0.751 175.240 176.000 -0.016 0.000 1.043 55 Q CA -0.878 54.877 55.803 -0.081 0.000 0.794 55 Q CB 2.625 31.081 28.738 -0.470 0.000 1.281 55 Q HN 0.571 nan 8.270 nan 0.000 0.446 56 E N 2.004 122.234 120.200 0.049 0.000 2.415 56 E HA 0.256 4.606 4.350 0.000 0.000 0.263 56 E C -1.016 175.622 176.600 0.062 0.000 0.995 56 E CA 0.090 56.566 56.400 0.127 0.000 0.915 56 E CB 0.526 30.373 29.700 0.244 0.000 0.951 56 E HN 0.697 nan 8.360 nan 0.000 0.449 57 A N 6.192 129.075 122.820 0.106 0.000 3.266 57 A HA 0.202 4.522 4.320 0.000 0.000 0.310 57 A C -0.965 176.689 177.584 0.116 0.000 1.066 57 A CA -0.556 51.519 52.037 0.064 0.000 0.839 57 A CB 0.177 19.176 19.000 -0.001 0.000 1.192 57 A HN 0.791 nan 8.150 nan 0.000 0.496 58 H N 1.223 120.277 119.070 -0.027 0.000 2.679 58 H HA 0.175 4.731 4.556 0.000 0.000 0.369 58 H C 0.355 175.664 175.328 -0.031 0.000 1.178 58 H CA -0.049 55.974 56.048 -0.042 0.000 1.419 58 H CB 0.894 30.631 29.762 -0.043 0.000 1.458 58 H HN 0.520 nan 8.280 nan 0.000 0.605 59 R N 0.812 121.336 120.500 0.040 0.000 2.738 59 R HA 0.079 4.419 4.340 0.000 0.000 0.268 59 R C 0.342 176.668 176.300 0.044 0.000 1.062 59 R CA -0.243 55.867 56.100 0.016 0.000 1.158 59 R CB 0.254 30.540 30.300 -0.025 0.000 1.046 59 R HN 0.604 nan 8.270 nan 0.000 0.493 60 K N 1.071 121.488 120.400 0.027 0.000 2.401 60 K HA 0.135 4.455 4.320 0.000 0.000 0.278 60 K C 0.570 177.186 176.600 0.028 0.000 1.018 60 K CA 0.550 56.854 56.287 0.029 0.000 0.981 60 K CB -0.748 31.763 32.500 0.019 0.000 0.933 60 K HN 0.801 nan 8.250 nan 0.000 0.477 68 R N 4.905 125.430 120.500 0.041 0.000 2.570 68 R HA 0.231 4.571 4.340 0.000 0.000 0.277 68 R C -2.112 174.208 176.300 0.033 0.000 1.039 68 R CA -1.099 55.021 56.100 0.032 0.000 1.065 68 R CB 0.853 31.169 30.300 0.027 0.000 0.964 68 R HN 0.429 nan 8.270 nan 0.000 0.428 69 P HA 0.101 nan 4.420 nan 0.000 0.225 69 P C 0.121 177.407 177.300 -0.023 0.000 1.813 69 P CA 0.189 63.298 63.100 0.015 0.000 1.013 69 P CB 0.022 31.732 31.700 0.017 0.000 1.961 70 L N -0.028 121.153 121.223 -0.070 0.000 2.607 70 L HA 0.165 4.505 4.340 0.000 0.000 0.228 70 L C 0.935 177.475 176.870 -0.550 0.000 1.123 70 L CA 0.264 54.945 54.840 -0.266 0.000 0.890 70 L CB -0.283 41.583 42.059 -0.323 0.000 1.103 70 L HN 0.310 nan 8.230 nan 0.000 0.468 71 H N -0.668 118.332 119.070 -0.117 0.000 2.895 71 H HA 0.477 5.033 4.556 0.000 0.000 0.373 71 H C -0.459 174.753 175.328 -0.193 0.000 1.174 71 H CA -0.919 54.986 56.048 -0.239 0.000 1.144 71 H CB 1.908 31.157 29.762 -0.856 0.000 1.793 71 H HN -0.040 nan 8.280 nan 0.000 0.551 72 A N 1.981 124.771 122.820 -0.050 0.000 2.511 72 A HA 0.358 4.678 4.320 0.000 0.000 0.242 72 A C 0.161 177.715 177.584 -0.050 0.000 1.069 72 A CA -0.212 51.739 52.037 -0.143 0.000 0.763 72 A CB 0.004 18.833 19.000 -0.286 0.000 1.001 72 A HN 0.334 nan 8.150 nan 0.000 0.498 73 V N 3.294 123.186 119.914 -0.038 0.000 2.581 73 V HA 0.285 4.405 4.120 0.000 0.000 0.303 73 V C 0.595 176.691 176.094 0.003 0.000 1.041 73 V CA -0.932 61.379 62.300 0.019 0.000 0.907 73 V CB 1.665 33.504 31.823 0.026 0.000 0.994 73 V HN 0.978 nan 8.190 nan 0.000 0.442 74 K N 2.358 122.772 120.400 0.023 0.000 2.451 74 K HA 0.319 4.639 4.320 0.000 0.000 0.280 74 K C 1.157 177.758 176.600 0.001 0.000 1.020 74 K CA 1.114 57.402 56.287 0.002 0.000 1.008 74 K CB 0.125 32.629 32.500 0.007 0.000 0.917 74 K HN 1.133 nan 8.250 nan 0.000 0.478 75 G N 2.437 111.232 108.800 -0.008 0.000 2.225 75 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 75 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 75 G C 0.283 175.196 174.900 0.022 0.000 0.988 75 G CA 0.613 45.717 45.100 0.007 0.000 0.625 75 G HN 0.874 nan 8.290 nan 0.000 0.527 76 T N -3.149 111.415 114.554 0.017 0.000 2.788 76 T HA 0.381 4.731 4.350 0.000 0.000 0.280 76 T C 1.077 175.822 174.700 0.075 0.000 0.984 76 T CA 0.569 62.703 62.100 0.056 0.000 0.972 76 T CB 1.406 70.305 68.868 0.053 0.000 1.039 76 T HN 0.790 nan 8.240 nan 0.000 0.530 77 W N 1.531 122.805 121.300 -0.043 0.000 2.358 77 W HA 0.111 4.771 4.660 0.000 0.000 0.303 77 W C 2.245 178.718 176.519 -0.076 0.000 1.208 77 W CA 1.664 58.984 57.345 -0.042 0.000 1.274 77 W CB -0.898 28.541 29.460 -0.033 0.000 1.138 77 W HN 0.891 nan 8.180 nan 0.000 0.515 78 G N -0.586 108.161 108.800 -0.089 0.000 2.422 78 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 78 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 78 G C 1.580 176.185 174.900 -0.492 0.000 1.146 78 G CA 1.313 46.188 45.100 -0.376 0.000 0.769 78 G HN 0.336 nan 8.290 nan 0.000 0.547 79 S N -0.145 115.354 115.700 -0.335 0.000 2.453 79 S HA -0.020 4.450 4.470 0.000 0.000 0.231 79 S C 0.867 175.207 174.600 -0.434 0.000 1.005 79 S CA 0.498 58.495 58.200 -0.339 0.000 0.949 79 S CB -0.315 62.766 63.200 -0.198 0.000 0.774 79 S HN 0.344 nan 8.310 nan 0.000 0.510 80 D N 0.113 120.275 120.400 -0.396 0.000 2.362 80 D HA 0.265 4.905 4.640 0.000 0.000 0.242 80 D C -0.360 175.709 176.300 -0.385 0.000 1.132 80 D CA -0.301 53.492 54.000 -0.345 0.000 0.907 80 D CB 0.318 41.052 40.800 -0.109 0.000 1.195 80 D HN 0.157 nan 8.370 nan 0.000 0.429 81 F N 1.626 121.504 119.950 -0.119 0.000 2.506 81 F HA 0.149 4.676 4.527 -0.000 0.000 0.351 81 F C 1.083 176.911 175.800 0.047 0.000 1.136 81 F CA -0.679 57.258 58.000 -0.105 0.000 1.298 81 F CB 0.015 38.825 39.000 -0.317 0.000 1.145 81 F HN 0.204 nan 8.300 nan 0.000 0.593 82 I N 1.204 121.890 120.570 0.193 0.000 2.696 82 I HA 0.199 4.369 4.170 0.000 0.000 0.284 82 I C -2.133 174.137 176.117 0.255 0.000 1.129 82 I CA -1.756 59.631 61.300 0.145 0.000 1.410 82 I CB 0.521 38.564 38.000 0.072 0.000 1.399 82 I HN 0.333 nan 8.210 nan 0.000 0.579 83 P HA -0.167 nan 4.420 nan 0.000 0.218 83 P C 1.026 178.410 177.300 0.140 0.000 1.149 83 P CA 1.327 64.517 63.100 0.151 0.000 0.817 83 P CB -0.050 31.687 31.700 0.063 0.000 0.785 84 E N -0.326 119.930 120.200 0.093 0.000 2.268 84 E HA -0.087 4.263 4.350 0.000 0.000 0.195 84 E C 1.058 177.672 176.600 0.024 0.000 0.995 84 E CA 0.904 57.331 56.400 0.045 0.000 0.836 84 E CB -0.641 29.061 29.700 0.003 0.000 0.763 84 E HN 0.359 nan 8.360 nan 0.000 0.491 85 L N 0.445 121.719 121.223 0.086 0.000 3.255 85 L HA 0.299 4.639 4.340 0.000 0.000 0.293 85 L C -0.362 176.698 176.870 0.316 0.000 1.302 85 L CA -0.679 54.220 54.840 0.098 0.000 0.977 85 L CB 0.126 42.166 42.059 -0.031 0.000 1.390 85 L HN -0.062 nan 8.230 nan 0.000 0.588 86 Y N 2.222 122.596 120.300 0.124 0.000 2.411 86 Y HA 0.168 4.718 4.550 0.000 0.000 0.333 86 Y C -1.772 174.030 175.900 -0.163 0.000 1.186 86 Y CA -1.198 56.891 58.100 -0.019 0.000 1.381 86 Y CB 0.760 39.219 38.460 -0.002 0.000 1.273 86 Y HN 0.046 nan 8.280 nan 0.000 0.546 87 P HA 0.063 nan 4.420 nan 0.000 0.271 87 P C -1.162 175.969 177.300 -0.281 0.000 1.218 87 P CA -0.027 62.534 63.100 -0.898 0.000 0.780 87 P CB 0.584 31.524 31.700 -1.266 0.000 0.901 88 Q N 0.407 120.101 119.800 -0.177 0.000 2.180 88 Q HA 0.336 4.676 4.340 0.000 0.000 0.241 88 Q C 1.833 177.791 176.000 -0.070 0.000 0.970 88 Q CA -0.365 55.399 55.803 -0.066 0.000 0.919 88 Q CB 0.579 29.293 28.738 -0.039 0.000 1.222 88 Q HN 0.482 nan 8.270 nan 0.000 0.482 89 E N 0.300 120.481 120.200 -0.032 0.000 2.110 89 E HA -0.176 4.174 4.350 0.000 0.000 0.193 89 E C 1.255 177.844 176.600 -0.018 0.000 0.988 89 E CA 1.917 58.304 56.400 -0.022 0.000 0.804 89 E CB -1.063 28.633 29.700 -0.006 0.000 0.745 89 E HN 0.838 nan 8.360 nan 0.000 0.458 90 D N 0.432 120.821 120.400 -0.019 0.000 2.325 90 D HA 0.268 4.908 4.640 0.000 0.000 0.225 90 D C 0.422 176.732 176.300 0.018 0.000 1.096 90 D CA 0.122 54.123 54.000 0.002 0.000 0.844 90 D CB -0.136 40.654 40.800 -0.017 0.000 0.925 90 D HN 0.610 nan 8.370 nan 0.000 0.513 91 E N -0.298 119.900 120.200 -0.003 0.000 2.156 91 E HA 0.364 4.714 4.350 0.000 0.000 0.279 91 E C -1.040 175.589 176.600 0.049 0.000 0.965 91 E CA -0.799 55.617 56.400 0.027 0.000 0.789 91 E CB 1.553 31.267 29.700 0.025 0.000 1.098 91 E HN 0.443 nan 8.360 nan 0.000 0.397 92 Y N 3.171 123.415 120.300 -0.093 0.000 2.610 92 Y HA 0.071 4.621 4.550 0.000 0.000 0.332 92 Y C -0.202 175.599 175.900 -0.164 0.000 1.201 92 Y CA 0.454 58.438 58.100 -0.195 0.000 1.465 92 Y CB 0.346 38.486 38.460 -0.534 0.000 1.283 92 Y HN 0.400 nan 8.280 nan 0.000 0.563 93 I N 5.915 126.139 120.570 -0.576 0.000 2.433 93 I HA 0.377 4.547 4.170 0.000 0.000 0.292 93 I C -1.151 174.702 176.117 -0.440 0.000 1.001 93 I CA -1.041 60.052 61.300 -0.346 0.000 1.119 93 I CB 1.689 39.555 38.000 -0.224 0.000 1.289 93 I HN 0.178 nan 8.210 nan 0.000 0.438 94 V N 5.720 125.532 119.914 -0.171 0.000 2.540 94 V HA 0.355 4.475 4.120 0.000 0.000 0.302 94 V C -0.362 175.715 176.094 -0.029 0.000 1.035 94 V CA -0.751 61.482 62.300 -0.112 0.000 0.873 94 V CB 1.825 33.607 31.823 -0.068 0.000 0.992 94 V HN 0.691 nan 8.190 nan 0.000 0.428 95 Q N 4.047 123.827 119.800 -0.032 0.000 2.282 95 Q HA 0.646 4.986 4.340 0.000 0.000 0.260 95 Q C -1.010 174.991 176.000 0.001 0.000 0.964 95 Q CA -0.897 54.899 55.803 -0.011 0.000 0.880 95 Q CB 2.432 31.156 28.738 -0.022 0.000 1.286 95 Q HN 0.870 nan 8.270 nan 0.000 0.445 96 K N 0.773 121.184 120.400 0.018 0.000 2.328 96 K HA 0.591 4.911 4.320 0.000 0.000 0.246 96 K C -0.093 176.513 176.600 0.011 0.000 0.955 96 K CA -1.007 55.296 56.287 0.026 0.000 0.817 96 K CB 2.293 34.821 32.500 0.046 0.000 1.208 96 K HN 0.460 nan 8.250 nan 0.000 0.432 97 R N 0.313 120.779 120.500 -0.057 0.000 2.437 97 R HA 0.236 4.576 4.340 0.000 0.000 0.257 97 R C 0.015 176.123 176.300 -0.320 0.000 0.927 97 R CA -0.354 55.587 56.100 -0.265 0.000 1.078 97 R CB 0.539 30.659 30.300 -0.299 0.000 1.161 97 R HN 0.404 nan 8.270 nan 0.000 0.529 98 R N -1.280 119.167 120.500 -0.089 0.000 2.885 98 R HA 0.283 4.624 4.340 0.000 0.000 0.260 98 R C 0.632 176.949 176.300 0.028 0.000 1.107 98 R CA -0.750 55.295 56.100 -0.092 0.000 0.978 98 R CB 0.308 30.584 30.300 -0.041 0.000 1.227 98 R HN 0.065 nan 8.270 nan 0.000 0.473 99 H N -0.372 118.726 119.070 0.048 0.000 2.321 99 H HA -0.030 4.526 4.556 0.000 0.000 0.300 99 H C 0.647 176.006 175.328 0.052 0.000 1.087 99 H CA 1.406 57.477 56.048 0.039 0.000 1.319 99 H CB 0.158 29.933 29.762 0.022 0.000 1.379 99 H HN 0.266 nan 8.280 nan 0.000 0.501 100 S N 0.001 115.824 115.700 0.205 0.000 2.564 100 S HA 0.105 4.575 4.470 0.000 0.000 0.278 100 S C 1.676 176.354 174.600 0.132 0.000 1.333 100 S CA -0.158 58.150 58.200 0.180 0.000 1.048 100 S CB 1.153 64.471 63.200 0.197 0.000 0.900 100 S HN 0.480 nan 8.310 nan 0.000 0.505 101 G N 3.259 112.117 108.800 0.097 0.000 2.448 101 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 101 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 101 G C 0.891 175.706 174.900 -0.141 0.000 1.127 101 G CA 0.576 45.645 45.100 -0.051 0.000 0.766 101 G HN 0.737 nan 8.290 nan 0.000 0.552 102 F N 1.609 121.571 119.950 0.019 0.000 2.259 102 F HA 0.318 4.845 4.527 -0.000 0.000 0.298 102 F C 2.086 177.864 175.800 -0.036 0.000 1.088 102 F CA 0.162 58.164 58.000 0.003 0.000 1.358 102 F CB -0.029 38.974 39.000 0.005 0.000 1.040 102 F HN 0.117 nan 8.300 nan 0.000 0.505 103 A N -0.553 122.325 122.820 0.096 0.000 2.396 103 A HA 0.308 4.628 4.320 0.000 0.000 0.279 103 A C -0.159 177.358 177.584 -0.111 0.000 1.165 103 A CA -0.217 51.752 52.037 -0.113 0.000 0.824 103 A CB -1.094 17.843 19.000 -0.106 0.000 1.100 103 A HN 0.691 nan 8.150 nan 0.000 0.516 104 H N 0.369 119.469 119.070 0.050 0.000 2.899 104 H HA -0.187 4.369 4.556 -0.000 0.000 0.282 104 H C 0.604 175.948 175.328 0.027 0.000 1.198 104 H CA 1.352 57.416 56.048 0.027 0.000 1.140 104 H CB -2.285 27.473 29.762 -0.006 0.000 1.317 104 H HN 1.000 nan 8.280 nan 0.000 0.375 105 T N -3.206 111.408 114.554 0.100 0.000 2.883 105 T HA 0.363 4.713 4.350 0.000 0.000 0.284 105 T C 0.818 175.567 174.700 0.082 0.000 1.041 105 T CA -0.375 61.770 62.100 0.074 0.000 1.007 105 T CB 2.267 71.151 68.868 0.026 0.000 1.220 105 T HN 0.197 nan 8.240 nan 0.000 0.552 106 D N -0.007 120.445 120.400 0.087 0.000 2.388 106 D HA 0.044 4.684 4.640 0.000 0.000 0.221 106 D C 1.507 177.878 176.300 0.119 0.000 1.133 106 D CA -0.371 53.700 54.000 0.118 0.000 0.831 106 D CB -0.001 40.888 40.800 0.150 0.000 0.962 106 D HN 0.331 nan 8.370 nan 0.000 0.502 107 L N 1.069 122.312 121.223 0.033 0.000 2.046 107 L HA -0.094 4.246 4.340 0.000 0.000 0.208 107 L C 1.695 178.576 176.870 0.017 0.000 1.077 107 L CA 1.934 56.726 54.840 -0.081 0.000 0.747 107 L CB -0.702 41.086 42.059 -0.452 0.000 0.896 107 L HN -0.082 nan 8.230 nan 0.000 0.432 108 D N -0.968 119.539 120.400 0.178 0.000 2.117 108 D HA -0.230 4.410 4.640 0.000 0.000 0.197 108 D C 2.132 178.568 176.300 0.226 0.000 0.987 108 D CA 1.417 55.627 54.000 0.349 0.000 0.829 108 D CB -0.149 40.904 40.800 0.423 0.000 0.961 108 D HN 0.325 nan 8.370 nan 0.000 0.460 109 L N -0.307 121.012 121.223 0.160 0.000 2.046 109 L HA -0.131 4.209 4.340 0.000 0.000 0.208 109 L C 2.141 179.045 176.870 0.058 0.000 1.077 109 L CA 1.692 56.595 54.840 0.104 0.000 0.747 109 L CB -1.156 40.957 42.059 0.091 0.000 0.896 109 L HN 0.221 nan 8.230 nan 0.000 0.432 110 Y N -0.412 119.840 120.300 -0.079 0.000 2.181 110 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 110 Y C 2.159 177.971 175.900 -0.147 0.000 1.146 110 Y CA 2.042 60.017 58.100 -0.208 0.000 1.164 110 Y CB -0.254 37.961 38.460 -0.408 0.000 0.982 110 Y HN 0.199 nan 8.280 nan 0.000 0.515 111 L N 0.076 121.316 121.223 0.029 0.000 2.046 111 L HA -0.229 4.111 4.340 0.000 0.000 0.208 111 L C 2.489 179.361 176.870 0.004 0.000 1.077 111 L CA 1.740 56.559 54.840 -0.035 0.000 0.747 111 L CB -0.546 41.492 42.059 -0.035 0.000 0.896 111 L HN 0.126 nan 8.230 nan 0.000 0.432 112 K N 0.141 120.589 120.400 0.081 0.000 2.057 112 K HA -0.185 4.135 4.320 0.000 0.000 0.207 112 K C 2.068 178.637 176.600 -0.051 0.000 1.049 112 K CA 1.344 57.665 56.287 0.056 0.000 0.931 112 K CB 0.000 32.538 32.500 0.063 0.000 0.714 112 K HN 0.244 nan 8.250 nan 0.000 0.440 113 E N 0.092 120.217 120.200 -0.125 0.000 2.110 113 E HA -0.160 4.190 4.350 0.000 0.000 0.193 113 E C 1.212 177.683 176.600 -0.214 0.000 0.988 113 E CA 0.893 57.195 56.400 -0.163 0.000 0.804 113 E CB 0.206 29.783 29.700 -0.206 0.000 0.745 113 E HN 0.214 nan 8.360 nan 0.000 0.458 114 E N -0.629 119.362 120.200 -0.349 0.000 2.479 114 E HA 0.043 4.393 4.350 0.000 0.000 0.193 114 E C 0.745 177.226 176.600 -0.197 0.000 1.049 114 E CA 0.463 56.660 56.400 -0.338 0.000 0.870 114 E CB 0.713 30.027 29.700 -0.643 0.000 0.944 114 E HN 0.343 nan 8.360 nan 0.000 0.492 115 G N 2.165 110.895 108.800 -0.117 0.000 2.273 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 115 G C 0.224 175.126 174.900 0.005 0.000 1.047 115 G CA 0.198 45.277 45.100 -0.035 0.000 0.869 115 G HN 0.271 nan 8.290 nan 0.000 0.502 116 I N 0.412 120.989 120.570 0.011 0.000 2.441 116 I HA 0.310 4.480 4.170 0.000 0.000 0.287 116 I C 1.228 177.482 176.117 0.229 0.000 1.049 116 I CA 0.241 61.591 61.300 0.083 0.000 1.381 116 I CB 1.166 39.166 38.000 -0.000 0.000 1.409 116 I HN 0.384 nan 8.210 nan 0.000 0.523 117 D N 1.547 122.075 120.400 0.214 0.000 2.423 117 D HA 0.061 4.701 4.640 0.000 0.000 0.208 117 D C 0.004 176.440 176.300 0.228 0.000 1.068 117 D CA 0.051 54.178 54.000 0.213 0.000 0.860 117 D CB 0.494 41.371 40.800 0.128 0.000 0.992 117 D HN 0.338 nan 8.370 nan 0.000 0.504 118 T N 0.561 115.206 114.554 0.152 0.000 2.886 118 T HA 0.540 4.890 4.350 0.000 0.000 0.292 118 T C -0.806 173.862 174.700 -0.053 0.000 1.012 118 T CA -0.807 61.281 62.100 -0.020 0.000 0.982 118 T CB 2.286 70.947 68.868 -0.345 0.000 1.018 118 T HN 0.126 nan 8.240 nan 0.000 0.451 119 V N 1.166 121.066 119.914 -0.023 0.000 2.555 119 V HA 0.954 5.075 4.120 0.000 0.000 0.302 119 V C -0.200 175.877 176.094 -0.029 0.000 1.038 119 V CA -0.944 61.346 62.300 -0.018 0.000 0.887 119 V CB 1.451 33.274 31.823 0.000 0.000 0.991 119 V HN 0.781 nan 8.190 nan 0.000 0.434 120 V N 5.656 125.553 119.914 -0.030 0.000 2.495 120 V HA 0.728 4.849 4.120 0.000 0.000 0.298 120 V C -1.065 175.000 176.094 -0.050 0.000 1.031 120 V CA -0.622 61.631 62.300 -0.077 0.000 0.871 120 V CB 1.512 33.205 31.823 -0.216 0.000 0.988 120 V HN 0.854 nan 8.190 nan 0.000 0.432 121 L N 6.164 127.364 121.223 -0.038 0.000 2.289 121 L HA 0.829 5.169 4.340 0.000 0.000 0.285 121 L C 0.606 177.478 176.870 0.004 0.000 1.049 121 L CA 0.472 55.312 54.840 0.000 0.000 0.804 121 L CB 1.439 43.511 42.059 0.022 0.000 1.195 121 L HN 1.115 nan 8.230 nan 0.000 0.428 122 T N -0.573 113.999 114.554 0.030 0.000 2.883 122 T HA 0.952 5.303 4.350 0.000 0.000 0.296 122 T C -0.016 174.728 174.700 0.073 0.000 1.117 122 T CA -0.191 61.940 62.100 0.051 0.000 1.006 122 T CB 2.166 71.076 68.868 0.071 0.000 1.191 122 T HN 1.149 nan 8.240 nan 0.000 0.508 123 G N -0.368 108.477 108.800 0.075 0.000 2.384 123 G HA2 0.299 4.259 3.960 0.000 0.000 0.204 123 G HA3 0.299 4.259 3.960 0.000 0.000 0.204 123 G C -1.393 173.560 174.900 0.087 0.000 1.237 123 G CA -0.257 44.898 45.100 0.091 0.000 1.060 123 G HN 1.538 nan 8.290 nan 0.000 0.514 124 V N -0.229 119.753 119.914 0.114 0.000 3.049 124 V HA 0.757 4.877 4.120 0.000 0.000 0.309 124 V C -1.033 175.184 176.094 0.204 0.000 1.148 124 V CA -0.844 61.553 62.300 0.161 0.000 0.990 124 V CB 1.994 33.900 31.823 0.138 0.000 1.039 124 V HN 0.867 nan 8.190 nan 0.000 0.430 125 W N 2.295 123.520 121.300 -0.125 0.000 2.313 125 W HA 0.457 5.117 4.660 0.000 0.000 0.328 125 W C 1.520 178.007 176.519 -0.053 0.000 1.197 125 W CA -0.659 56.627 57.345 -0.098 0.000 1.235 125 W CB -0.117 29.267 29.460 -0.127 0.000 1.158 125 W HN 0.617 nan 8.180 nan 0.000 0.578 126 T N 1.475 116.155 114.554 0.210 0.000 2.720 126 T HA -0.255 4.095 4.350 0.000 0.000 0.268 126 T C 1.234 175.988 174.700 0.090 0.000 1.037 126 T CA 2.145 64.326 62.100 0.135 0.000 1.144 126 T CB -0.185 68.778 68.868 0.157 0.000 0.864 126 T HN 0.597 nan 8.240 nan 0.000 0.444 127 N N 0.513 119.273 118.700 0.100 0.000 2.336 127 N HA 0.146 4.886 4.740 0.000 0.000 0.189 127 N C 0.998 176.557 175.510 0.080 0.000 1.113 127 N CA -0.022 53.081 53.050 0.090 0.000 0.858 127 N CB 0.257 38.778 38.487 0.056 0.000 0.970 127 N HN 0.206 nan 8.380 nan 0.000 0.471 128 V N -0.599 119.337 119.914 0.035 0.000 4.535 128 V HA 0.008 4.128 4.120 0.000 0.000 0.173 128 V C 2.005 177.989 176.094 -0.182 0.000 1.036 128 V CA -0.131 62.066 62.300 -0.171 0.000 1.412 128 V CB -0.579 30.997 31.823 -0.411 0.000 1.991 128 V HN 0.327 nan 8.190 nan 0.000 0.469 129 C N 0.614 119.794 119.300 -0.199 0.000 2.425 129 C HA -0.069 4.391 4.460 0.000 0.000 0.277 129 C C 2.788 177.795 174.990 0.029 0.000 1.280 129 C CA 0.923 59.897 59.018 -0.073 0.000 1.744 129 C CB -0.696 27.004 27.740 -0.066 0.000 1.989 129 C HN 0.500 nan 8.230 nan 0.000 0.491 130 V N 1.360 121.303 119.914 0.048 0.000 2.343 130 V HA -0.193 3.927 4.120 0.000 0.000 0.247 130 V C 2.676 178.825 176.094 0.093 0.000 1.051 130 V CA 2.242 64.589 62.300 0.078 0.000 1.036 130 V CB -0.714 31.159 31.823 0.082 0.000 0.654 130 V HN 0.445 nan 8.190 nan 0.000 0.451 131 R N 0.632 121.183 120.500 0.085 0.000 2.081 131 R HA -0.129 4.211 4.340 0.000 0.000 0.235 131 R C 2.499 178.887 176.300 0.148 0.000 1.131 131 R CA 2.177 58.351 56.100 0.124 0.000 0.960 131 R CB -1.142 29.224 30.300 0.110 0.000 0.856 131 R HN 0.397 nan 8.270 nan 0.000 0.436 132 S N -1.010 114.753 115.700 0.105 0.000 2.368 132 S HA -0.103 4.367 4.470 0.000 0.000 0.225 132 S C 1.613 176.306 174.600 0.155 0.000 1.030 132 S CA 1.754 60.026 58.200 0.120 0.000 0.999 132 S CB -0.413 62.866 63.200 0.131 0.000 0.844 132 S HN 0.615 nan 8.310 nan 0.000 0.459 133 T N 1.899 116.560 114.554 0.179 0.000 2.746 133 T HA 0.020 4.370 4.350 0.000 0.000 0.267 133 T C 2.041 176.894 174.700 0.256 0.000 1.039 133 T CA 1.225 63.480 62.100 0.258 0.000 1.142 133 T CB -0.584 68.404 68.868 0.201 0.000 0.866 133 T HN 0.490 nan 8.240 nan 0.000 0.444 134 A N 1.339 124.286 122.820 0.211 0.000 1.902 134 A HA -0.119 4.201 4.320 0.000 0.000 0.217 134 A C 2.567 180.316 177.584 0.275 0.000 1.181 134 A CA 2.027 54.209 52.037 0.242 0.000 0.623 134 A CB -1.246 17.897 19.000 0.239 0.000 0.818 134 A HN 0.452 nan 8.150 nan 0.000 0.443 135 T N 0.154 114.839 114.554 0.217 0.000 2.746 135 T HA -0.118 4.232 4.350 0.000 0.000 0.267 135 T C 1.499 176.151 174.700 -0.081 0.000 1.039 135 T CA 1.634 63.736 62.100 0.002 0.000 1.142 135 T CB -0.432 68.406 68.868 -0.051 0.000 0.866 135 T HN 0.458 nan 8.240 nan 0.000 0.444 136 D N 1.166 121.522 120.400 -0.073 0.000 2.178 136 D HA 0.025 4.665 4.640 0.000 0.000 0.201 136 D C 2.263 178.241 176.300 -0.537 0.000 0.980 136 D CA 1.048 54.892 54.000 -0.261 0.000 0.842 136 D CB -0.424 40.270 40.800 -0.177 0.000 0.948 136 D HN 0.393 nan 8.370 nan 0.000 0.472 137 A N 0.636 123.235 122.820 -0.367 0.000 1.902 137 A HA -0.109 4.211 4.320 0.000 0.000 0.217 137 A C 2.234 179.820 177.584 0.003 0.000 1.181 137 A CA 0.743 52.656 52.037 -0.208 0.000 0.623 137 A CB -0.772 18.297 19.000 0.115 0.000 0.818 137 A HN 0.252 nan 8.150 nan 0.000 0.443 138 L N -0.716 120.518 121.223 0.017 0.000 2.083 138 L HA -0.198 4.142 4.340 0.000 0.000 0.209 138 L C 2.913 179.744 176.870 -0.064 0.000 1.083 138 L CA 1.428 56.279 54.840 0.018 0.000 0.752 138 L CB -0.512 41.559 42.059 0.022 0.000 0.899 138 L HN 0.463 nan 8.230 nan 0.000 0.433 139 A N -0.459 122.287 122.820 -0.124 0.000 2.019 139 A HA -0.188 4.132 4.320 0.000 0.000 0.219 139 A C 1.662 179.169 177.584 -0.129 0.000 1.164 139 A CA 1.532 53.487 52.037 -0.136 0.000 0.644 139 A CB -0.397 18.510 19.000 -0.156 0.000 0.805 139 A HN 0.513 nan 8.150 nan 0.000 0.449 140 N N -0.970 117.648 118.700 -0.136 0.000 2.268 140 N HA 0.289 5.029 4.740 0.000 0.000 0.204 140 N C 0.678 176.046 175.510 -0.236 0.000 1.124 140 N CA 0.858 53.836 53.050 -0.120 0.000 0.838 140 N CB 0.500 38.968 38.487 -0.032 0.000 0.994 140 N HN 0.615 nan 8.380 nan 0.000 0.489 141 A N -0.404 122.312 122.820 -0.174 0.000 3.028 141 A HA -0.251 4.069 4.320 0.000 0.000 0.248 141 A C -0.432 176.993 177.584 -0.264 0.000 1.316 141 A CA 0.442 52.355 52.037 -0.205 0.000 1.003 141 A CB -2.667 16.197 19.000 -0.227 0.000 1.148 141 A HN 0.355 nan 8.150 nan 0.000 0.828 142 Y N 0.180 120.469 120.300 -0.019 0.000 2.336 142 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 142 Y C 1.071 176.979 175.900 0.013 0.000 1.211 142 Y CA 0.246 58.353 58.100 0.011 0.000 1.346 142 Y CB 0.553 39.038 38.460 0.043 0.000 1.271 142 Y HN 0.307 nan 8.280 nan 0.000 0.538 143 K N 1.348 121.840 120.400 0.153 0.000 2.295 143 K HA 0.442 4.762 4.320 0.000 0.000 0.270 143 K C -1.154 175.503 176.600 0.095 0.000 1.011 143 K CA -0.302 56.043 56.287 0.096 0.000 0.953 143 K CB 0.662 33.196 32.500 0.056 0.000 0.956 143 K HN 0.346 nan 8.250 nan 0.000 0.477 144 V N 4.576 124.536 119.914 0.076 0.000 2.487 144 V HA 0.446 4.566 4.120 0.000 0.000 0.298 144 V C -0.348 175.752 176.094 0.010 0.000 1.028 144 V CA -0.809 61.526 62.300 0.058 0.000 0.860 144 V CB 1.338 33.224 31.823 0.105 0.000 0.991 144 V HN 0.603 nan 8.190 nan 0.000 0.427 145 I N 2.998 123.559 120.570 -0.014 0.000 2.474 145 I HA 0.533 4.703 4.170 0.000 0.000 0.294 145 I C -0.093 175.993 176.117 -0.051 0.000 1.005 145 I CA -0.246 61.036 61.300 -0.028 0.000 1.113 145 I CB 2.471 40.463 38.000 -0.014 0.000 1.289 145 I HN 0.523 nan 8.210 nan 0.000 0.436 146 T N 6.472 120.991 114.554 -0.058 0.000 2.807 146 T HA 0.465 4.815 4.350 0.000 0.000 0.279 146 T C -0.528 174.144 174.700 -0.047 0.000 0.993 146 T CA -0.459 61.607 62.100 -0.057 0.000 0.970 146 T CB 1.303 70.124 68.868 -0.078 0.000 0.950 146 T HN 0.080 nan 8.240 nan 0.000 0.441 147 L N 3.922 125.122 121.223 -0.037 0.000 2.259 147 L HA 0.300 4.640 4.340 0.000 0.000 0.288 147 L C 1.773 178.658 176.870 0.024 0.000 1.051 147 L CA 0.141 54.968 54.840 -0.021 0.000 0.824 147 L CB 0.687 42.721 42.059 -0.042 0.000 1.206 147 L HN 0.885 nan 8.230 nan 0.000 0.429 148 S N 1.482 117.201 115.700 0.030 0.000 2.368 148 S HA -0.159 4.311 4.470 0.000 0.000 0.225 148 S C 1.023 175.708 174.600 0.142 0.000 1.030 148 S CA 1.200 59.445 58.200 0.075 0.000 0.999 148 S CB -0.227 62.994 63.200 0.036 0.000 0.844 148 S HN 0.697 nan 8.310 nan 0.000 0.459 149 D N 0.731 121.170 120.400 0.066 0.000 2.328 149 D HA 0.218 4.858 4.640 0.000 0.000 0.221 149 D C 1.341 177.641 176.300 -0.001 0.000 1.072 149 D CA 0.489 54.504 54.000 0.026 0.000 0.850 149 D CB -0.569 40.237 40.800 0.010 0.000 0.922 149 D HN 0.515 nan 8.370 nan 0.000 0.516 150 G N -0.105 108.706 108.800 0.019 0.000 3.126 150 G HA2 0.196 4.156 3.960 0.000 0.000 0.224 150 G HA3 0.196 4.156 3.960 0.000 0.000 0.224 150 G C 0.375 175.287 174.900 0.020 0.000 1.142 150 G CA 0.253 45.360 45.100 0.012 0.000 0.759 150 G HN 0.399 nan 8.290 nan 0.000 0.550 151 T N -2.868 111.709 114.554 0.038 0.000 2.901 151 T HA 0.822 5.172 4.350 0.000 0.000 0.293 151 T C -0.654 174.008 174.700 -0.062 0.000 1.084 151 T CA -0.315 61.820 62.100 0.058 0.000 1.008 151 T CB 2.610 71.561 68.868 0.139 0.000 1.170 151 T HN 0.810 nan 8.240 nan 0.000 0.509 152 A N 0.433 123.211 122.820 -0.071 0.000 2.586 152 A HA 0.906 5.226 4.320 0.000 0.000 0.290 152 A C -0.520 176.988 177.584 -0.127 0.000 1.086 152 A CA -0.579 51.296 52.037 -0.271 0.000 0.665 152 A CB 1.301 20.122 19.000 -0.297 0.000 1.279 152 A HN 1.258 nan 8.150 nan 0.000 0.423 153 S N -1.180 114.375 115.700 -0.243 0.000 2.794 153 S HA 0.483 4.954 4.470 0.000 0.000 0.299 153 S C 0.849 175.080 174.600 -0.615 0.000 1.179 153 S CA 0.226 58.191 58.200 -0.391 0.000 0.838 153 S CB 1.568 64.640 63.200 -0.213 0.000 1.206 153 S HN 0.882 nan 8.310 nan 0.000 0.523 154 K N -0.063 119.724 120.400 -1.020 0.000 2.147 154 K HA -0.035 4.285 4.320 0.000 0.000 0.205 154 K C 0.551 176.883 176.600 -0.448 0.000 1.049 154 K CA 1.756 57.513 56.287 -0.883 0.000 0.936 154 K CB -0.343 31.448 32.500 -1.181 0.000 0.722 154 K HN 0.726 nan 8.250 nan 0.000 0.446 155 T N -3.882 110.463 114.554 -0.349 0.000 2.883 155 T HA 0.239 4.589 4.350 0.000 0.000 0.296 155 T C 0.413 175.017 174.700 -0.160 0.000 1.117 155 T CA -0.904 61.074 62.100 -0.205 0.000 1.006 155 T CB 1.732 70.516 68.868 -0.140 0.000 1.191 155 T HN 0.062 nan 8.240 nan 0.000 0.508 156 E N 0.329 120.467 120.200 -0.104 0.000 2.153 156 E HA -0.035 4.315 4.350 0.000 0.000 0.194 156 E C 0.349 176.928 176.600 -0.034 0.000 0.988 156 E CA 1.032 57.402 56.400 -0.051 0.000 0.811 156 E CB 0.038 29.716 29.700 -0.037 0.000 0.746 156 E HN 0.650 nan 8.360 nan 0.000 0.466 160 E N 0.944 121.022 120.200 -0.204 0.000 2.051 160 E HA -0.165 4.185 4.350 0.000 0.000 0.192 160 E C 2.027 178.566 176.600 -0.102 0.000 0.991 160 E CA 1.852 58.157 56.400 -0.158 0.000 0.799 160 E CB -0.155 29.526 29.700 -0.033 0.000 0.748 160 E HN 0.557 nan 8.360 nan 0.000 0.449 161 Y N -0.669 119.596 120.300 -0.058 0.000 2.293 161 Y HA 0.131 4.681 4.550 0.000 0.000 0.291 161 Y C 2.010 177.880 175.900 -0.050 0.000 1.137 161 Y CA 1.106 59.181 58.100 -0.042 0.000 1.202 161 Y CB -1.211 37.242 38.460 -0.012 0.000 0.990 161 Y HN -0.031 nan 8.280 nan 0.000 0.537 162 G N 1.672 110.387 108.800 -0.143 0.000 2.418 162 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 162 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 162 G C 1.695 176.541 174.900 -0.090 0.000 1.158 162 G CA 1.236 46.300 45.100 -0.061 0.000 0.771 162 G HN 0.485 nan 8.290 nan 0.000 0.545 163 L N 0.101 121.197 121.223 -0.212 0.000 2.131 163 L HA -0.083 4.257 4.340 0.000 0.000 0.210 163 L C 2.682 179.477 176.870 -0.126 0.000 1.092 163 L CA 1.048 55.759 54.840 -0.215 0.000 0.759 163 L CB -0.356 41.507 42.059 -0.327 0.000 0.903 163 L HN 0.218 nan 8.230 nan 0.000 0.435 164 N N -0.007 118.655 118.700 -0.063 0.000 2.120 164 N HA -0.196 4.544 4.740 0.000 0.000 0.188 164 N C 1.463 176.968 175.510 -0.010 0.000 1.024 164 N CA 1.308 54.346 53.050 -0.021 0.000 0.852 164 N CB 0.045 38.550 38.487 0.029 0.000 1.003 164 N HN 0.177 nan 8.380 nan 0.000 0.424 165 D N -0.066 120.351 120.400 0.029 0.000 2.117 165 D HA -0.087 4.553 4.640 0.000 0.000 0.197 165 D C 1.929 178.185 176.300 -0.073 0.000 0.987 165 D CA 0.681 54.717 54.000 0.060 0.000 0.829 165 D CB -0.272 40.611 40.800 0.139 0.000 0.961 165 D HN 0.290 nan 8.370 nan 0.000 0.460 166 L N 0.903 122.007 121.223 -0.198 0.000 2.131 166 L HA -0.150 4.190 4.340 0.000 0.000 0.210 166 L C 2.394 178.970 176.870 -0.490 0.000 1.092 166 L CA 1.250 55.796 54.840 -0.490 0.000 0.759 166 L CB -0.456 41.420 42.059 -0.305 0.000 0.903 166 L HN 0.055 nan 8.230 nan 0.000 0.435 167 S N -0.486 115.065 115.700 -0.250 0.000 2.515 167 S HA -0.066 4.404 4.470 0.000 0.000 0.231 167 S C 1.829 176.353 174.600 -0.126 0.000 0.987 167 S CA 0.470 58.569 58.200 -0.169 0.000 0.936 167 S CB -0.532 62.609 63.200 -0.099 0.000 0.766 167 S HN 0.379 nan 8.310 nan 0.000 0.528 168 I N 0.651 121.156 120.570 -0.109 0.000 2.179 168 I HA -0.086 4.084 4.170 0.000 0.000 0.242 168 I C 1.977 178.145 176.117 0.085 0.000 1.088 168 I CA 1.613 62.929 61.300 0.026 0.000 1.357 168 I CB -0.286 37.806 38.000 0.153 0.000 1.051 168 I HN 0.556 nan 8.210 nan 0.000 0.409 169 F N -1.533 118.419 119.950 0.004 0.000 2.688 169 F HA 0.469 4.996 4.527 0.000 0.000 0.310 169 F C 0.279 176.083 175.800 0.006 0.000 1.098 169 F CA -0.468 57.534 58.000 0.003 0.000 1.228 169 F CB -0.320 38.681 39.000 0.002 0.000 1.042 169 F HN -0.310 nan 8.300 nan 0.000 0.557 170 T N 0.904 115.297 114.554 -0.269 0.000 2.906 170 T HA 0.305 4.655 4.350 0.000 0.000 0.295 170 T C -1.405 173.223 174.700 -0.120 0.000 1.075 170 T CA -0.871 61.106 62.100 -0.206 0.000 1.005 170 T CB 2.517 71.156 68.868 -0.382 0.000 1.136 170 T HN 0.120 nan 8.240 nan 0.000 0.498 171 K N 2.392 122.754 120.400 -0.063 0.000 2.234 171 K HA 0.646 4.966 4.320 0.000 0.000 0.277 171 K C -0.689 175.886 176.600 -0.042 0.000 1.038 171 K CA -0.421 55.844 56.287 -0.036 0.000 0.888 171 K CB 0.508 33.009 32.500 0.001 0.000 1.091 171 K HN 0.301 nan 8.250 nan 0.000 0.467 175 V N 1.070 121.001 119.914 0.029 0.000 2.343 175 V HA -0.112 4.008 4.120 0.000 0.000 0.247 175 V C 2.414 178.518 176.094 0.016 0.000 1.051 175 V CA 2.342 64.662 62.300 0.035 0.000 1.036 175 V CB -0.751 31.078 31.823 0.010 0.000 0.654 175 V HN 0.931 nan 8.190 nan 0.000 0.451 176 D N -0.457 119.936 120.400 -0.011 0.000 2.144 176 D HA -0.169 4.471 4.640 0.000 0.000 0.199 176 D C 2.346 178.628 176.300 -0.030 0.000 0.984 176 D CA 1.144 55.118 54.000 -0.045 0.000 0.834 176 D CB -0.174 40.607 40.800 -0.032 0.000 0.955 176 D HN 0.552 nan 8.370 nan 0.000 0.465 177 Q N -0.674 119.135 119.800 0.015 0.000 2.119 177 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 177 Q C 2.019 178.053 176.000 0.056 0.000 0.972 177 Q CA 0.936 56.755 55.803 0.027 0.000 0.847 177 Q CB -0.207 28.554 28.738 0.039 0.000 0.903 177 Q HN 0.380 nan 8.270 nan 0.000 0.433 178 Y N 1.277 121.563 120.300 -0.024 0.000 2.145 178 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 178 Y C 1.855 177.776 175.900 0.035 0.000 1.145 178 Y CA 1.302 59.425 58.100 0.038 0.000 1.148 178 Y CB -0.122 38.386 38.460 0.079 0.000 0.981 178 Y HN 0.002 nan 8.280 nan 0.000 0.507 179 I N -0.125 120.324 120.570 -0.202 0.000 2.179 179 I HA -0.310 3.860 4.170 0.000 0.000 0.242 179 I C 2.498 178.499 176.117 -0.193 0.000 1.088 179 I CA 1.413 62.377 61.300 -0.561 0.000 1.357 179 I CB -0.523 37.008 38.000 -0.780 0.000 1.051 179 I HN 0.272 nan 8.210 nan 0.000 0.409 180 Q N 0.941 120.671 119.800 -0.116 0.000 2.170 180 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 180 Q C 2.260 178.243 176.000 -0.028 0.000 0.976 180 Q CA 1.776 57.553 55.803 -0.043 0.000 0.858 180 Q CB -0.150 28.566 28.738 -0.035 0.000 0.907 180 Q HN 0.556 nan 8.270 nan 0.000 0.433 181 A N -1.285 121.487 122.820 -0.080 0.000 2.121 181 A HA -0.134 4.187 4.320 0.000 0.000 0.218 181 A C 1.398 178.838 177.584 -0.239 0.000 1.154 181 A CA 0.512 52.449 52.037 -0.166 0.000 0.679 181 A CB -0.814 18.052 19.000 -0.224 0.000 0.795 181 A HN 0.461 nan 8.150 nan 0.000 0.458 182 W N 0.124 121.355 121.300 -0.115 0.000 3.139 182 W HA 0.263 4.923 4.660 -0.000 0.000 0.260 182 W C 0.562 177.087 176.519 0.010 0.000 1.312 182 W CA 0.075 57.395 57.345 -0.041 0.000 1.606 182 W CB 0.320 29.821 29.460 0.069 0.000 1.118 182 W HN 0.220 nan 8.180 nan 0.000 0.675 183 E N 0.000 120.297 120.200 0.162 0.000 2.725 183 E HA 0.000 4.350 4.350 0.000 0.000 0.291 183 E CA 0.000 56.465 56.400 0.109 0.000 0.976 183 E CB 0.000 29.764 29.700 0.106 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440