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 2sgf_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.300 61.300 0.001 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 S N 4.093 119.764 115.700 -0.049 0.000 2.720 17 S HA 0.790 5.261 4.470 0.001 0.000 0.287 17 S C -0.112 174.416 174.600 -0.120 0.000 1.168 17 S CA -0.243 57.918 58.200 -0.065 0.000 0.832 17 S CB 1.347 64.509 63.200 -0.064 0.000 1.166 17 S HN 1.078 nan 8.310 nan 0.000 0.493 18 G N -0.285 108.423 108.800 -0.153 0.000 2.305 18 G HA2 0.504 4.465 3.960 0.001 0.000 0.243 18 G HA3 0.504 4.465 3.960 0.001 0.000 0.243 18 G C 0.764 175.545 174.900 -0.198 0.000 1.288 18 G CA 0.431 45.384 45.100 -0.245 0.000 0.901 18 G HN 1.928 nan 8.290 nan 0.000 0.516 30 A N 0.785 123.552 122.820 -0.089 0.000 2.462 30 A HA 0.598 4.919 4.320 0.001 0.000 0.243 30 A C 0.314 177.796 177.584 -0.171 0.000 1.076 30 A CA 0.009 51.940 52.037 -0.175 0.000 0.773 30 A CB -0.158 18.734 19.000 -0.180 0.000 1.010 30 A HN 0.484 nan 8.150 nan 0.000 0.493 31 I N -1.332 119.089 120.570 -0.248 0.000 2.647 31 I HA 0.742 4.913 4.170 0.001 0.000 0.295 31 I C -1.635 174.524 176.117 0.071 0.000 1.078 31 I CA -0.926 60.378 61.300 0.007 0.000 1.048 31 I CB 1.993 39.945 38.000 -0.080 0.000 1.239 31 I HN 0.532 nan 8.210 nan 0.000 0.421 32 Y N 3.247 123.863 120.300 0.527 0.000 2.391 32 Y HA 0.628 5.180 4.550 0.003 0.000 0.341 32 Y C 0.535 176.599 175.900 0.273 0.000 0.965 32 Y CA -0.473 57.857 58.100 0.384 0.000 1.067 32 Y CB 2.308 40.926 38.460 0.265 0.000 1.199 32 Y HN 0.834 nan 8.280 nan 0.000 0.450 33 S N 0.446 116.133 115.700 -0.022 0.000 2.721 33 S HA 0.695 5.166 4.470 0.001 0.000 0.296 33 S C 0.103 174.682 174.600 -0.036 0.000 1.093 33 S CA -0.514 57.381 58.200 -0.509 0.000 0.959 33 S CB 0.739 63.184 63.200 -1.259 0.000 1.301 33 S HN 0.651 nan 8.310 nan 0.000 0.550 40 G N 0.905 109.726 108.800 0.035 0.000 2.500 40 G HA2 0.597 4.558 3.960 0.001 0.000 0.299 40 G HA3 0.597 4.558 3.960 0.001 0.000 0.299 40 G C -2.090 172.876 174.900 0.111 0.000 1.242 40 G CA -0.563 44.584 45.100 0.077 0.000 0.859 40 G HN 0.481 nan 8.290 nan 0.000 0.481 41 R N -1.004 119.529 120.500 0.055 0.000 2.599 41 R HA 0.718 5.059 4.340 0.001 0.000 0.295 41 R C -0.851 175.430 176.300 -0.033 0.000 0.963 41 R CA -0.392 55.662 56.100 -0.076 0.000 0.883 41 R CB 1.468 31.624 30.300 -0.240 0.000 1.171 41 R HN 0.678 nan 8.270 nan 0.000 0.450 42 c N 0.611 119.204 118.600 -0.012 0.000 3.205 42 c HA 0.704 5.275 4.570 0.001 0.000 0.372 42 c C -0.471 173.543 174.090 -0.126 0.000 1.892 42 c CA -0.494 55.814 56.329 -0.035 0.000 1.516 42 c CB 2.268 44.775 42.510 -0.004 0.000 2.371 42 c HN 0.870 nan 8.230 nan 0.000 0.468 43 S N 0.044 115.660 115.700 -0.140 0.000 2.566 43 S HA 0.619 5.089 4.470 0.001 0.000 0.298 43 S C -0.970 173.488 174.600 -0.236 0.000 1.083 43 S CA -0.373 57.724 58.200 -0.170 0.000 0.978 43 S CB 1.354 64.486 63.200 -0.113 0.000 1.073 43 S HN 0.587 nan 8.310 nan 0.000 0.491 44 L N 2.441 123.479 121.223 -0.308 0.000 2.380 44 L HA 0.468 4.809 4.340 0.001 0.000 0.273 44 L C 1.229 177.933 176.870 -0.277 0.000 1.138 44 L CA 0.212 54.809 54.840 -0.405 0.000 0.832 44 L CB 0.484 42.231 42.059 -0.521 0.000 1.124 44 L HN 0.872 nan 8.230 nan 0.000 0.454 45 G N 4.219 112.904 108.800 -0.192 0.000 2.624 45 G HA2 0.059 4.019 3.960 0.001 0.000 0.216 45 G HA3 0.059 4.019 3.960 0.001 0.000 0.216 45 G C -0.352 174.192 174.900 -0.593 0.000 1.274 45 G CA 0.072 44.982 45.100 -0.317 0.000 0.856 45 G HN 0.441 nan 8.290 nan 0.000 0.555 46 F N -0.141 119.841 119.950 0.055 0.000 2.588 46 F HA 0.471 4.999 4.527 0.001 0.000 0.310 46 F C -0.050 175.816 175.800 0.111 0.000 1.082 46 F CA -1.161 56.856 58.000 0.029 0.000 0.929 46 F CB 1.704 40.714 39.000 0.016 0.000 1.254 46 F HN -0.040 nan 8.300 nan 0.000 0.455 47 N N -0.113 118.749 118.700 0.270 0.000 2.364 47 N HA 0.079 4.820 4.740 0.001 0.000 0.264 47 N C 0.936 176.656 175.510 0.350 0.000 1.263 47 N CA 0.278 53.554 53.050 0.376 0.000 0.959 47 N CB 0.803 39.466 38.487 0.294 0.000 1.204 47 N HN 0.629 nan 8.380 nan 0.000 0.550 48 S N -1.692 113.930 115.700 -0.130 0.000 2.626 48 S HA -0.058 4.413 4.470 0.001 0.000 0.245 48 S C 0.413 174.913 174.600 -0.167 0.000 0.973 48 S CA 0.372 58.495 58.200 -0.129 0.000 0.959 48 S CB -0.703 62.476 63.200 -0.035 0.000 0.762 48 S HN 0.411 nan 8.310 nan 0.000 0.539 49 T N 2.307 116.719 114.554 -0.238 0.000 2.771 49 T HA 0.471 4.822 4.350 0.001 0.000 0.281 49 T C -0.891 173.562 174.700 -0.413 0.000 0.982 49 T CA -0.383 61.570 62.100 -0.244 0.000 0.978 49 T CB 0.410 69.161 68.868 -0.195 0.000 0.930 49 T HN 0.225 nan 8.240 nan 0.000 0.447 50 Y N 2.330 122.506 120.300 -0.207 0.000 2.334 50 Y HA 0.584 5.134 4.550 0.001 0.000 0.328 50 Y C -0.222 175.658 175.900 -0.033 0.000 1.130 50 Y CA -0.581 57.517 58.100 -0.003 0.000 1.163 50 Y CB 0.950 39.425 38.460 0.025 0.000 1.207 50 Y HN 0.598 nan 8.280 nan 0.000 0.471 51 Y N 1.643 122.211 120.300 0.447 0.000 2.677 51 Y HA 0.597 5.148 4.550 0.002 0.000 0.334 51 Y C -0.969 175.085 175.900 0.256 0.000 1.154 51 Y CA -1.847 56.357 58.100 0.174 0.000 1.070 51 Y CB 1.599 40.035 38.460 -0.040 0.000 1.294 51 Y HN 0.419 nan 8.280 nan 0.000 0.475 52 F N -0.563 119.422 119.950 0.058 0.000 2.576 52 F HA 0.853 5.380 4.527 0.000 0.000 0.313 52 F C -1.851 173.922 175.800 -0.044 0.000 1.078 52 F CA -1.415 56.598 58.000 0.023 0.000 0.921 52 F CB 0.904 39.843 39.000 -0.102 0.000 1.232 52 F HN 0.215 nan 8.300 nan 0.000 0.459 53 L N 2.179 123.576 121.223 0.290 0.000 2.360 53 L HA 0.767 5.108 4.340 0.001 0.000 0.271 53 L C 0.236 177.231 176.870 0.207 0.000 1.057 53 L CA -0.477 54.474 54.840 0.184 0.000 0.803 53 L CB 1.889 44.101 42.059 0.254 0.000 1.207 53 L HN 1.020 nan 8.230 nan 0.000 0.445 54 T N 0.360 114.970 114.554 0.093 0.000 2.645 54 T HA 0.637 4.988 4.350 0.001 0.000 0.300 54 T C -1.278 173.419 174.700 -0.005 0.000 1.210 54 T CA -0.108 61.994 62.100 0.005 0.000 1.034 54 T CB 1.368 70.169 68.868 -0.112 0.000 1.537 54 T HN 0.662 nan 8.240 nan 0.000 0.492 55 A N 0.135 122.882 122.820 -0.122 0.000 2.407 55 A HA 0.566 4.887 4.320 0.001 0.000 0.248 55 A C 1.565 179.023 177.584 -0.211 0.000 1.082 55 A CA 0.407 52.333 52.037 -0.186 0.000 0.785 55 A CB -0.147 18.531 19.000 -0.536 0.000 1.020 55 A HN 1.104 nan 8.150 nan 0.000 0.489 56 G N 0.541 109.293 108.800 -0.081 0.000 2.422 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 56 G C 1.244 176.045 174.900 -0.165 0.000 1.146 56 G CA 1.218 46.318 45.100 -0.000 0.000 0.769 56 G HN 1.045 nan 8.290 nan 0.000 0.547 57 H N -0.772 117.994 119.070 -0.507 0.000 2.521 57 H HA 0.016 4.572 4.556 0.001 0.000 0.286 57 H C 2.028 177.171 175.328 -0.308 0.000 1.034 57 H CA 1.152 56.681 56.048 -0.865 0.000 1.278 57 H CB -0.693 28.156 29.762 -1.521 0.000 1.386 57 H HN 0.329 nan 8.280 nan 0.000 0.567 58 c N 1.440 119.770 118.600 -0.449 0.000 2.507 58 c HA -0.022 4.549 4.570 0.001 0.000 0.280 58 c C 3.003 177.247 174.090 0.256 0.000 1.345 58 c CA 1.151 57.457 56.329 -0.039 0.000 1.736 58 c CB -0.446 42.033 42.510 -0.053 0.000 2.060 58 c HN 0.812 nan 8.230 nan 0.000 0.498 59 T N -0.908 113.740 114.554 0.157 0.000 3.023 59 T HA -0.069 4.282 4.350 0.001 0.000 0.266 59 T C 0.394 175.207 174.700 0.189 0.000 1.093 59 T CA 0.814 63.085 62.100 0.286 0.000 1.129 59 T CB -0.357 68.594 68.868 0.138 0.000 0.899 59 T HN 0.546 nan 8.240 nan 0.000 0.491 63 A N 0.301 123.131 122.820 0.017 0.000 2.324 63 A HA 0.811 5.132 4.320 0.001 0.000 0.330 63 A C 1.059 178.599 177.584 -0.074 0.000 1.165 63 A CA 0.539 52.513 52.037 -0.105 0.000 0.813 63 A CB 1.290 20.178 19.000 -0.187 0.000 1.197 63 A HN 0.673 nan 8.150 nan 0.000 0.484 64 T N -1.242 113.222 114.554 -0.149 0.000 3.151 64 T HA 0.194 4.545 4.350 0.001 0.000 0.239 64 T C 0.752 175.349 174.700 -0.172 0.000 0.979 64 T CA 1.004 63.050 62.100 -0.091 0.000 1.194 64 T CB -0.387 68.444 68.868 -0.062 0.000 0.982 64 T HN 0.507 nan 8.240 nan 0.000 0.428 65 T N 1.775 116.125 114.554 -0.340 0.000 2.907 65 T HA 0.547 4.898 4.350 0.001 0.000 0.284 65 T C -1.525 172.654 174.700 -0.868 0.000 1.004 65 T CA -0.513 61.258 62.100 -0.550 0.000 1.063 65 T CB 0.913 69.323 68.868 -0.765 0.000 0.992 65 T HN 0.399 nan 8.240 nan 0.000 0.483 66 W N 1.265 122.243 121.300 -0.538 0.000 2.761 66 W HA 0.639 5.300 4.660 0.003 0.000 0.340 66 W C -0.792 175.507 176.519 -0.367 0.000 1.072 66 W CA -0.715 56.489 57.345 -0.234 0.000 1.215 66 W CB 1.239 30.733 29.460 0.057 0.000 1.420 66 W HN 0.484 nan 8.180 nan 0.000 0.519 67 W N 0.876 122.402 121.300 0.377 0.000 2.902 67 W HA 0.716 5.375 4.660 -0.002 0.000 0.346 67 W C -0.062 176.668 176.519 0.351 0.000 1.139 67 W CA -1.498 56.017 57.345 0.283 0.000 1.139 67 W CB 1.271 30.821 29.460 0.150 0.000 1.439 67 W HN 0.429 nan 8.180 nan 0.000 0.558 79 S N -1.006 114.021 115.700 -1.122 0.000 2.442 79 S HA -0.039 4.432 4.470 0.001 0.000 0.236 79 S C 1.577 175.855 174.600 -0.537 0.000 1.007 79 S CA 1.004 58.569 58.200 -1.059 0.000 0.965 79 S CB -0.480 62.379 63.200 -0.569 0.000 0.773 79 S HN 0.868 nan 8.310 nan 0.000 0.504 80 A N 0.916 123.505 122.820 -0.385 0.000 2.167 80 A HA 0.368 4.689 4.320 0.001 0.000 0.214 80 A C 1.069 178.428 177.584 -0.375 0.000 1.151 80 A CA 0.203 52.064 52.037 -0.293 0.000 0.735 80 A CB -0.457 18.431 19.000 -0.187 0.000 0.802 80 A HN 0.386 nan 8.150 nan 0.000 0.467 81 R N -1.156 119.067 120.500 -0.463 0.000 3.332 81 R HA -0.135 4.205 4.340 0.001 0.000 0.263 81 R C 0.948 177.009 176.300 -0.398 0.000 1.053 81 R CA 1.173 56.799 56.100 -0.789 0.000 0.705 81 R CB -2.801 26.667 30.300 -1.386 0.000 1.166 81 R HN 0.767 nan 8.270 nan 0.000 0.427 82 T N -6.946 107.558 114.554 -0.084 0.000 3.000 82 T HA 0.125 4.476 4.350 0.001 0.000 0.248 82 T C 0.748 175.564 174.700 0.193 0.000 1.034 82 T CA 0.527 62.651 62.100 0.040 0.000 1.060 82 T CB 0.558 69.423 68.868 -0.006 0.000 0.983 82 T HN 0.129 nan 8.240 nan 0.000 0.482 83 T N 3.252 117.960 114.554 0.257 0.000 2.753 83 T HA 0.606 4.957 4.350 0.001 0.000 0.297 83 T C -0.155 174.763 174.700 0.363 0.000 0.981 83 T CA -0.501 61.753 62.100 0.257 0.000 0.956 83 T CB 1.400 70.375 68.868 0.178 0.000 0.936 83 T HN 0.117 nan 8.240 nan 0.000 0.463 84 V N 5.040 125.106 119.914 0.253 0.000 2.775 84 V HA 0.260 4.381 4.120 0.001 0.000 0.299 84 V C 1.075 177.224 176.094 0.092 0.000 1.062 84 V CA -0.103 62.222 62.300 0.042 0.000 1.063 84 V CB 1.163 32.976 31.823 -0.017 0.000 0.994 84 V HN 0.832 nan 8.190 nan 0.000 0.483 85 L N 2.008 123.271 121.223 0.067 0.000 2.435 85 L HA 0.600 4.941 4.340 0.001 0.000 0.195 85 L C 1.044 178.014 176.870 0.167 0.000 1.072 85 L CA 1.000 55.974 54.840 0.224 0.000 0.833 85 L CB 0.224 42.476 42.059 0.322 0.000 1.081 85 L HN 0.875 nan 8.230 nan 0.000 0.485 86 G N -0.611 108.214 108.800 0.042 0.000 2.335 86 G HA2 0.345 4.306 3.960 0.001 0.000 0.291 86 G HA3 0.345 4.306 3.960 0.001 0.000 0.291 86 G C -1.395 173.480 174.900 -0.041 0.000 1.261 86 G CA 0.109 45.195 45.100 -0.024 0.000 0.871 86 G HN -0.008 nan 8.290 nan 0.000 0.491 87 T N -1.958 112.566 114.554 -0.052 0.000 2.876 87 T HA 0.637 4.988 4.350 0.001 0.000 0.289 87 T C 0.021 174.717 174.700 -0.007 0.000 1.014 87 T CA -0.266 61.828 62.100 -0.010 0.000 0.986 87 T CB 1.527 70.371 68.868 -0.040 0.000 1.021 87 T HN 0.707 nan 8.240 nan 0.000 0.458 88 T N 2.699 117.303 114.554 0.083 0.000 2.905 88 T HA 0.149 4.499 4.350 0.001 0.000 0.299 88 T C 1.026 175.713 174.700 -0.022 0.000 1.024 88 T CA -0.170 61.953 62.100 0.039 0.000 1.151 88 T CB 0.482 69.439 68.868 0.149 0.000 0.987 88 T HN 0.740 nan 8.240 nan 0.000 0.535 89 S N 1.195 116.844 115.700 -0.085 0.000 2.549 89 S HA 0.432 4.903 4.470 0.001 0.000 0.225 89 S C 0.821 175.349 174.600 -0.120 0.000 1.039 89 S CA -0.068 58.084 58.200 -0.080 0.000 0.942 89 S CB 0.722 63.882 63.200 -0.067 0.000 0.881 89 S HN 1.016 nan 8.310 nan 0.000 0.503 90 G N 0.184 108.890 108.800 -0.156 0.000 2.703 90 G HA2 0.583 4.544 3.960 0.001 0.000 0.294 90 G HA3 0.583 4.544 3.960 0.001 0.000 0.294 90 G C -1.231 173.704 174.900 0.059 0.000 1.451 90 G CA -0.226 44.841 45.100 -0.055 0.000 0.869 90 G HN 0.101 nan 8.290 nan 0.000 0.516 100 N N -1.478 117.067 118.700 -0.259 0.000 2.405 100 N HA -0.119 4.621 4.740 0.001 0.000 0.218 100 N C 0.268 175.792 175.510 0.024 0.000 0.237 100 N CA 1.796 54.849 53.050 0.004 0.000 4.183 100 N CB -1.506 37.015 38.487 0.057 0.000 0.836 100 N HN 0.603 nan 8.380 nan 0.000 0.223 101 N N 1.619 120.291 118.700 -0.047 0.000 2.671 101 N HA 0.404 5.145 4.740 0.001 0.000 0.303 101 N C -0.942 174.600 175.510 0.053 0.000 1.277 101 N CA -0.081 52.946 53.050 -0.038 0.000 0.933 101 N CB 0.838 39.135 38.487 -0.317 0.000 1.190 101 N HN 0.316 nan 8.380 nan 0.000 0.600 102 D N -0.143 120.326 120.400 0.116 0.000 2.714 102 D HA 0.189 4.830 4.640 0.001 0.000 0.264 102 D C -1.668 174.776 176.300 0.239 0.000 1.231 102 D CA -0.235 53.937 54.000 0.285 0.000 0.802 102 D CB -0.326 40.733 40.800 0.433 0.000 1.319 102 D HN 0.445 nan 8.370 nan 0.000 0.528 103 Y N -0.862 119.556 120.300 0.198 0.000 2.571 103 Y HA 0.885 5.435 4.550 0.001 0.000 0.341 103 Y C -0.312 175.695 175.900 0.179 0.000 1.076 103 Y CA -1.358 56.839 58.100 0.162 0.000 1.029 103 Y CB 1.271 39.828 38.460 0.162 0.000 1.308 103 Y HN 0.068 nan 8.280 nan 0.000 0.461 104 G N 1.276 110.310 108.800 0.390 0.000 2.684 104 G HA2 0.650 4.610 3.960 0.001 0.000 0.290 104 G HA3 0.650 4.610 3.960 0.001 0.000 0.290 104 G C -2.381 172.555 174.900 0.060 0.000 1.425 104 G CA -1.012 44.229 45.100 0.235 0.000 0.822 104 G HN 1.039 nan 8.290 nan 0.000 0.482 105 I N 0.113 120.550 120.570 -0.223 0.000 2.722 105 I HA 0.667 4.837 4.170 0.001 0.000 0.295 105 I C -1.287 174.545 176.117 -0.474 0.000 1.161 105 I CA -0.979 60.061 61.300 -0.433 0.000 1.032 105 I CB 2.269 39.776 38.000 -0.822 0.000 1.244 105 I HN 0.335 nan 8.210 nan 0.000 0.421 106 V N 7.085 126.592 119.914 -0.680 0.000 2.495 106 V HA 0.501 4.622 4.120 0.001 0.000 0.298 106 V C -0.132 175.668 176.094 -0.489 0.000 1.031 106 V CA -0.678 61.169 62.300 -0.754 0.000 0.871 106 V CB 1.741 32.640 31.823 -1.540 0.000 0.988 106 V HN 0.717 nan 8.190 nan 0.000 0.432 107 R N 3.373 123.752 120.500 -0.201 0.000 2.297 107 R HA 0.374 4.715 4.340 0.001 0.000 0.308 107 R C -1.220 174.965 176.300 -0.191 0.000 1.029 107 R CA -0.474 55.517 56.100 -0.183 0.000 0.929 107 R CB 0.572 30.800 30.300 -0.120 0.000 1.046 107 R HN 0.634 nan 8.270 nan 0.000 0.461 108 Y N 2.168 122.384 120.300 -0.139 0.000 2.511 108 Y HA -0.014 4.536 4.550 0.000 0.000 0.332 108 Y C 1.514 177.383 175.900 -0.051 0.000 1.177 108 Y CA 0.917 59.003 58.100 -0.024 0.000 1.422 108 Y CB 1.565 40.048 38.460 0.038 0.000 1.271 108 Y HN 0.739 nan 8.280 nan 0.000 0.550 109 T N -1.990 112.661 114.554 0.162 0.000 3.003 109 T HA 0.123 4.473 4.350 0.001 0.000 0.261 109 T C 0.195 174.943 174.700 0.079 0.000 1.003 109 T CA -0.459 61.683 62.100 0.071 0.000 0.917 109 T CB -0.297 68.583 68.868 0.021 0.000 1.084 109 T HN 0.562 nan 8.240 nan 0.000 0.522 110 N N 2.122 120.904 118.700 0.137 0.000 2.408 110 N HA 0.214 4.954 4.740 0.001 0.000 0.257 110 N C 1.390 176.914 175.510 0.024 0.000 1.064 110 N CA 0.158 53.263 53.050 0.092 0.000 0.952 110 N CB 1.227 39.800 38.487 0.142 0.000 1.093 110 N HN 0.267 nan 8.380 nan 0.000 0.490 111 T N -0.921 113.630 114.554 -0.005 0.000 3.014 111 T HA -0.118 4.233 4.350 0.001 0.000 0.263 111 T C 1.703 176.358 174.700 -0.076 0.000 1.078 111 T CA 1.441 63.513 62.100 -0.047 0.000 1.135 111 T CB -0.349 68.501 68.868 -0.030 0.000 0.895 111 T HN 0.599 nan 8.240 nan 0.000 0.480 112 T N -0.796 113.728 114.554 -0.049 0.000 3.037 112 T HA 0.356 4.706 4.350 0.001 0.000 0.252 112 T C 0.853 175.511 174.700 -0.070 0.000 1.073 112 T CA -0.524 61.542 62.100 -0.056 0.000 1.091 112 T CB -0.608 68.244 68.868 -0.026 0.000 0.935 112 T HN 0.462 nan 8.240 nan 0.000 0.488 113 I N 4.201 124.734 120.570 -0.060 0.000 2.683 113 I HA 0.176 4.346 4.170 0.001 0.000 0.286 113 I C -2.180 173.856 176.117 -0.135 0.000 1.175 113 I CA -2.410 58.855 61.300 -0.058 0.000 1.429 113 I CB 0.911 38.917 38.000 0.010 0.000 1.371 113 I HN 0.070 nan 8.210 nan 0.000 0.569 114 P HA 0.092 nan 4.420 nan 0.000 0.267 114 P C -1.567 175.648 177.300 -0.141 0.000 1.205 114 P CA -0.024 63.005 63.100 -0.120 0.000 0.765 114 P CB 0.245 31.907 31.700 -0.063 0.000 0.828 115 K N 2.462 122.745 120.400 -0.195 0.000 2.432 115 K HA 0.246 4.566 4.320 0.001 0.000 0.226 115 K C -0.578 176.055 176.600 0.055 0.000 1.057 115 K CA -0.498 55.705 56.287 -0.140 0.000 1.034 115 K CB 0.386 32.648 32.500 -0.395 0.000 1.561 115 K HN 0.336 nan 8.250 nan 0.000 0.492 116 D N 1.134 121.555 120.400 0.034 0.000 2.389 116 D HA 0.013 4.653 4.640 0.001 0.000 0.247 116 D C 0.961 177.250 176.300 -0.019 0.000 1.128 116 D CA 0.126 54.150 54.000 0.038 0.000 0.884 116 D CB 1.378 42.175 40.800 -0.004 0.000 1.194 116 D HN 0.588 nan 8.370 nan 0.000 0.441 117 G N 1.523 110.270 108.800 -0.088 0.000 3.455 117 G HA2 0.249 4.210 3.960 0.001 0.000 0.250 117 G HA3 0.249 4.210 3.960 0.001 0.000 0.250 117 G C 0.438 175.228 174.900 -0.184 0.000 1.071 117 G CA -0.117 44.745 45.100 -0.396 0.000 1.812 117 G HN 0.498 nan 8.290 nan 0.000 0.643 118 T N -3.771 110.712 114.554 -0.118 0.000 2.716 118 T HA 0.608 4.959 4.350 0.001 0.000 0.286 118 T C -1.073 173.546 174.700 -0.136 0.000 1.052 118 T CA -0.785 61.248 62.100 -0.112 0.000 1.024 118 T CB 2.428 71.241 68.868 -0.091 0.000 1.349 118 T HN 0.033 nan 8.240 nan 0.000 0.525 119 V N 1.827 121.612 119.914 -0.214 0.000 2.325 119 V HA 0.653 4.774 4.120 0.001 0.000 0.280 119 V C 1.230 177.212 176.094 -0.188 0.000 1.016 119 V CA 0.499 62.635 62.300 -0.272 0.000 0.818 119 V CB -0.032 31.456 31.823 -0.558 0.000 1.019 119 V HN 1.600 nan 8.190 nan 0.000 0.434 120 G N 4.996 113.728 108.800 -0.114 0.000 2.574 120 G HA2 -0.214 3.747 3.960 0.001 0.000 0.286 120 G HA3 -0.214 3.747 3.960 0.001 0.000 0.286 120 G C 0.995 175.858 174.900 -0.061 0.000 1.212 120 G CA 0.380 45.441 45.100 -0.065 0.000 0.979 120 G HN 1.352 nan 8.290 nan 0.000 0.557 121 G N -0.004 108.771 108.800 -0.041 0.000 2.985 121 G HA2 0.361 4.322 3.960 0.001 0.000 0.209 121 G HA3 0.361 4.322 3.960 0.001 0.000 0.209 121 G C 0.799 175.667 174.900 -0.053 0.000 1.165 121 G CA 1.333 46.410 45.100 -0.039 0.000 0.776 121 G HN 0.861 nan 8.290 nan 0.000 0.541 122 Q N 1.344 121.091 119.800 -0.088 0.000 2.297 122 Q HA 0.249 4.590 4.340 0.001 0.000 0.267 122 Q C -0.601 175.324 176.000 -0.124 0.000 1.006 122 Q CA -0.417 55.324 55.803 -0.103 0.000 0.896 122 Q CB 0.772 29.423 28.738 -0.145 0.000 1.186 122 Q HN 0.149 nan 8.270 nan 0.000 0.392 123 D N 3.084 123.443 120.400 -0.069 0.000 2.372 123 D HA 0.210 4.850 4.640 0.001 0.000 0.243 123 D C -0.656 175.601 176.300 -0.071 0.000 1.121 123 D CA -0.106 53.857 54.000 -0.063 0.000 0.898 123 D CB 0.559 41.342 40.800 -0.028 0.000 1.202 123 D HN 0.477 nan 8.370 nan 0.000 0.428 124 I N 2.650 123.175 120.570 -0.075 0.000 2.433 124 I HA 0.170 4.341 4.170 0.001 0.000 0.292 124 I C 1.171 177.251 176.117 -0.063 0.000 1.001 124 I CA -0.328 60.932 61.300 -0.067 0.000 1.119 124 I CB 1.342 39.305 38.000 -0.062 0.000 1.289 124 I HN 0.647 nan 8.210 nan 0.000 0.438 125 T N 0.281 114.807 114.554 -0.047 0.000 2.975 125 T HA 0.265 4.615 4.350 0.001 0.000 0.261 125 T C 0.449 175.126 174.700 -0.038 0.000 0.984 125 T CA 0.245 62.328 62.100 -0.030 0.000 0.911 125 T CB 0.312 69.175 68.868 -0.009 0.000 1.127 125 T HN 0.625 nan 8.240 nan 0.000 0.514 126 S N 0.008 115.669 115.700 -0.064 0.000 2.661 126 S HA 0.822 5.293 4.470 0.001 0.000 0.268 126 S C -1.405 173.125 174.600 -0.118 0.000 1.162 126 S CA -0.636 57.521 58.200 -0.071 0.000 0.817 126 S CB 1.203 64.378 63.200 -0.042 0.000 1.141 126 S HN 0.887 nan 8.310 nan 0.000 0.477 127 A N 0.050 122.800 122.820 -0.117 0.000 2.356 127 A HA 1.038 5.359 4.320 0.001 0.000 0.323 127 A C -0.111 177.424 177.584 -0.083 0.000 1.119 127 A CA -0.464 51.487 52.037 -0.144 0.000 0.790 127 A CB 1.178 20.075 19.000 -0.171 0.000 1.273 127 A HN 2.142 nan 8.150 nan 0.000 0.452 128 A N 1.225 124.004 122.820 -0.067 0.000 2.609 128 A HA 0.718 5.039 4.320 0.001 0.000 0.291 128 A C -1.074 176.495 177.584 -0.026 0.000 1.096 128 A CA -0.848 51.166 52.037 -0.038 0.000 0.684 128 A CB 0.968 19.952 19.000 -0.026 0.000 1.282 128 A HN 0.728 nan 8.150 nan 0.000 0.412 129 N N 0.712 119.403 118.700 -0.015 0.000 2.518 129 N HA 0.512 5.253 4.740 0.001 0.000 0.283 129 N C 0.206 175.716 175.510 0.000 0.000 1.119 129 N CA 0.289 53.337 53.050 -0.003 0.000 0.983 129 N CB 1.736 40.224 38.487 0.002 0.000 1.139 129 N HN 0.893 nan 8.380 nan 0.000 0.465 130 A N 1.194 124.020 122.820 0.010 0.000 2.386 130 A HA 0.465 4.785 4.320 0.001 0.000 0.248 130 A C 0.483 178.072 177.584 0.007 0.000 1.082 130 A CA -0.056 51.983 52.037 0.004 0.000 0.789 130 A CB 0.054 19.063 19.000 0.015 0.000 1.025 130 A HN 0.699 nan 8.150 nan 0.000 0.490 131 T N -1.656 112.898 114.554 -0.001 0.000 2.903 131 T HA 0.540 4.891 4.350 0.001 0.000 0.299 131 T C -0.453 174.247 174.700 0.001 0.000 1.093 131 T CA -0.767 61.335 62.100 0.003 0.000 1.002 131 T CB 0.874 69.741 68.868 -0.001 0.000 1.127 131 T HN 0.624 nan 8.240 nan 0.000 0.488 132 V N 2.198 122.116 119.914 0.006 0.000 2.599 132 V HA 0.422 4.543 4.120 0.001 0.000 0.300 132 V C 1.766 177.857 176.094 -0.004 0.000 1.034 132 V CA 1.690 63.993 62.300 0.004 0.000 1.115 132 V CB 0.017 31.845 31.823 0.009 0.000 0.934 132 V HN 1.569 nan 8.190 nan 0.000 0.485 133 G N 4.115 112.909 108.800 -0.010 0.000 2.194 133 G HA2 -0.268 3.693 3.960 0.001 0.000 0.236 133 G HA3 -0.268 3.693 3.960 0.001 0.000 0.236 133 G C 0.250 175.137 174.900 -0.022 0.000 0.987 133 G CA 0.204 45.295 45.100 -0.014 0.000 0.635 133 G HN 0.665 nan 8.290 nan 0.000 0.520 134 M N 1.848 121.431 119.600 -0.027 0.000 2.219 134 M HA 0.584 5.065 4.480 0.001 0.000 0.353 134 M C 0.806 177.074 176.300 -0.053 0.000 1.304 134 M CA 0.314 55.593 55.300 -0.036 0.000 1.115 134 M CB 0.651 33.228 32.600 -0.038 0.000 1.664 134 M HN 0.688 nan 8.290 nan 0.000 0.459 135 A N 5.493 128.280 122.820 -0.055 0.000 2.409 135 A HA 0.575 4.896 4.320 0.001 0.000 0.262 135 A C -0.508 177.011 177.584 -0.110 0.000 1.113 135 A CA -0.527 51.466 52.037 -0.073 0.000 0.790 135 A CB 0.076 19.041 19.000 -0.059 0.000 1.046 135 A HN 0.892 nan 8.150 nan 0.000 0.496 136 V N -0.102 119.722 119.914 -0.151 0.000 3.160 136 V HA 0.965 5.086 4.120 0.001 0.000 0.310 136 V C -0.322 175.592 176.094 -0.300 0.000 1.181 136 V CA -0.571 61.588 62.300 -0.235 0.000 1.047 136 V CB 1.716 33.386 31.823 -0.255 0.000 1.068 136 V HN 0.815 nan 8.190 nan 0.000 0.441 137 T N 1.651 115.915 114.554 -0.484 0.000 2.933 137 T HA 0.654 5.005 4.350 0.001 0.000 0.305 137 T C -0.844 173.570 174.700 -0.476 0.000 1.092 137 T CA -0.557 61.225 62.100 -0.529 0.000 1.008 137 T CB 1.983 70.292 68.868 -0.933 0.000 1.102 137 T HN 1.014 nan 8.240 nan 0.000 0.469 138 R N 1.379 121.788 120.500 -0.152 0.000 2.740 138 R HA 0.737 5.078 4.340 0.001 0.000 0.282 138 R C -1.012 175.381 176.300 0.155 0.000 0.969 138 R CA -0.903 55.231 56.100 0.056 0.000 0.918 138 R CB 1.617 32.031 30.300 0.190 0.000 1.175 138 R HN 0.620 nan 8.270 nan 0.000 0.464 139 R N 1.720 122.335 120.500 0.193 0.000 2.628 139 R HA 0.569 4.910 4.340 0.001 0.000 0.288 139 R C -1.399 174.952 176.300 0.085 0.000 0.980 139 R CA -0.568 55.620 56.100 0.148 0.000 0.891 139 R CB 2.173 32.555 30.300 0.138 0.000 1.188 139 R HN 0.815 nan 8.270 nan 0.000 0.450 140 G N -0.198 108.646 108.800 0.073 0.000 2.694 140 G HA2 0.218 4.179 3.960 0.001 0.000 0.290 140 G HA3 0.218 4.179 3.960 0.001 0.000 0.290 140 G C 0.142 175.051 174.900 0.015 0.000 1.386 140 G CA -0.317 44.801 45.100 0.030 0.000 0.872 140 G HN 0.583 nan 8.290 nan 0.000 0.475 141 S N -1.194 114.495 115.700 -0.018 0.000 2.522 141 S HA 0.006 4.477 4.470 0.001 0.000 0.227 141 S C 1.607 176.208 174.600 0.000 0.000 0.986 141 S CA 1.807 59.993 58.200 -0.022 0.000 0.929 141 S CB 0.062 63.220 63.200 -0.070 0.000 0.769 141 S HN 0.420 nan 8.310 nan 0.000 0.529 142 T N 2.016 116.575 114.554 0.008 0.000 2.988 142 T HA 0.152 4.503 4.350 0.001 0.000 0.240 142 T C 1.136 175.862 174.700 0.042 0.000 1.014 142 T CA 1.160 63.271 62.100 0.019 0.000 1.155 142 T CB -0.199 68.673 68.868 0.007 0.000 0.872 142 T HN 0.759 nan 8.240 nan 0.000 0.440 157 T N 1.658 116.241 114.554 0.047 0.000 2.767 157 T HA 0.703 5.054 4.350 0.001 0.000 0.284 157 T C -0.923 173.671 174.700 -0.176 0.000 0.973 157 T CA -0.122 61.989 62.100 0.019 0.000 0.996 157 T CB 0.591 69.453 68.868 -0.011 0.000 0.927 157 T HN 0.435 nan 8.240 nan 0.000 0.456 158 H N 0.810 119.885 119.070 0.008 0.000 2.851 158 H HA 0.532 5.088 4.556 0.001 0.000 0.372 158 H C -0.589 174.712 175.328 -0.045 0.000 1.158 158 H CA -0.702 55.342 56.048 -0.007 0.000 1.159 158 H CB 2.351 32.119 29.762 0.011 0.000 1.757 158 H HN 0.490 nan 8.280 nan 0.000 0.546 159 S N -0.057 115.672 115.700 0.048 0.000 2.689 159 S HA 0.839 5.310 4.470 0.001 0.000 0.306 159 S C 0.280 174.873 174.600 -0.012 0.000 1.104 159 S CA -0.109 58.072 58.200 -0.031 0.000 0.973 159 S CB 2.403 65.563 63.200 -0.066 0.000 1.121 159 S HN 0.929 nan 8.310 nan 0.000 0.523 160 G N 0.598 109.368 108.800 -0.050 0.000 2.392 160 G HA2 0.523 4.484 3.960 0.001 0.000 0.260 160 G HA3 0.523 4.484 3.960 0.001 0.000 0.260 160 G C -1.428 173.437 174.900 -0.058 0.000 1.226 160 G CA 0.017 45.096 45.100 -0.034 0.000 0.913 160 G HN 1.223 nan 8.290 nan 0.000 0.483 161 S N -1.637 114.033 115.700 -0.050 0.000 2.618 161 S HA 0.708 5.179 4.470 0.001 0.000 0.277 161 S C -0.955 173.615 174.600 -0.051 0.000 1.138 161 S CA -0.658 57.509 58.200 -0.055 0.000 0.844 161 S CB 1.676 64.853 63.200 -0.039 0.000 1.127 161 S HN 1.190 nan 8.310 nan 0.000 0.474 162 V N 2.560 122.444 119.914 -0.050 0.000 2.508 162 V HA 0.318 4.438 4.120 0.001 0.000 0.281 162 V C 1.577 177.661 176.094 -0.016 0.000 1.041 162 V CA 0.560 62.840 62.300 -0.032 0.000 1.016 162 V CB 0.607 32.414 31.823 -0.028 0.000 0.984 162 V HN 1.202 nan 8.190 nan 0.000 0.478 163 T N 1.242 115.789 114.554 -0.012 0.000 2.990 163 T HA 0.602 4.953 4.350 0.001 0.000 0.250 163 T C 0.381 175.088 174.700 0.012 0.000 1.041 163 T CA 0.487 62.583 62.100 -0.007 0.000 1.010 163 T CB 0.534 69.389 68.868 -0.021 0.000 1.003 163 T HN 1.018 nan 8.240 nan 0.000 0.499 164 A N 0.405 123.242 122.820 0.028 0.000 2.608 164 A HA 0.721 5.042 4.320 0.001 0.000 0.292 164 A C -1.745 175.887 177.584 0.079 0.000 1.066 164 A CA -0.998 51.071 52.037 0.053 0.000 0.676 164 A CB 0.838 19.878 19.000 0.067 0.000 1.277 164 A HN 0.305 nan 8.150 nan 0.000 0.413 165 L N 0.819 122.091 121.223 0.081 0.000 2.303 165 L HA 0.569 4.909 4.340 0.001 0.000 0.266 165 L C 1.062 177.995 176.870 0.104 0.000 1.011 165 L CA -0.845 54.052 54.840 0.095 0.000 0.818 165 L CB 1.483 43.584 42.059 0.069 0.000 1.326 165 L HN 1.028 nan 8.230 nan 0.000 0.435 166 N N 0.736 119.505 118.700 0.114 0.000 2.727 166 N HA -0.181 4.559 4.740 0.001 0.000 0.249 166 N C -0.386 175.191 175.510 0.112 0.000 1.048 166 N CA 0.322 53.437 53.050 0.108 0.000 0.714 166 N CB -0.052 38.482 38.487 0.079 0.000 0.959 166 N HN 0.764 nan 8.380 nan 0.000 0.544 167 A N 0.260 123.163 122.820 0.138 0.000 2.340 167 A HA 0.514 4.835 4.320 0.001 0.000 0.268 167 A C 0.360 177.951 177.584 0.012 0.000 1.100 167 A CA 0.211 52.317 52.037 0.114 0.000 0.803 167 A CB 0.820 19.970 19.000 0.250 0.000 1.043 167 A HN 0.293 nan 8.150 nan 0.000 0.488 168 T N 1.584 116.098 114.554 -0.067 0.000 2.771 168 T HA 0.517 4.867 4.350 0.001 0.000 0.281 168 T C -0.562 173.892 174.700 -0.411 0.000 0.982 168 T CA -0.210 61.770 62.100 -0.200 0.000 0.978 168 T CB 0.923 69.747 68.868 -0.074 0.000 0.930 168 T HN 0.429 nan 8.240 nan 0.000 0.447 169 V N 4.336 123.884 119.914 -0.610 0.000 2.444 169 V HA 0.472 4.593 4.120 0.001 0.000 0.294 169 V C -0.187 175.413 176.094 -0.823 0.000 1.022 169 V CA -1.052 60.740 62.300 -0.846 0.000 0.850 169 V CB 1.725 32.840 31.823 -1.179 0.000 0.992 169 V HN 0.757 nan 8.190 nan 0.000 0.426 170 N N 3.183 121.501 118.700 -0.635 0.000 2.469 170 N HA 0.316 5.056 4.740 0.001 0.000 0.253 170 N C -0.245 175.028 175.510 -0.395 0.000 0.970 170 N CA -0.390 52.384 53.050 -0.460 0.000 0.940 170 N CB 0.936 39.260 38.487 -0.273 0.000 1.128 170 N HN 0.537 nan 8.380 nan 0.000 0.503 171 Y N 2.171 122.389 120.300 -0.137 0.000 2.490 171 Y HA 0.328 4.879 4.550 0.002 0.000 0.281 171 Y C 1.660 177.527 175.900 -0.055 0.000 1.174 171 Y CA 0.411 58.463 58.100 -0.080 0.000 1.295 171 Y CB -0.260 38.186 38.460 -0.024 0.000 1.062 171 Y HN 0.707 nan 8.280 nan 0.000 0.522 172 G N -0.751 108.073 108.800 0.041 0.000 2.746 172 G HA2 0.190 4.150 3.960 0.001 0.000 0.685 172 G HA3 0.190 4.150 3.960 0.001 0.000 0.685 172 G C 0.577 175.493 174.900 0.027 0.000 1.350 172 G CA -0.402 44.709 45.100 0.020 0.000 0.837 172 G HN 0.980 nan 8.290 nan 0.000 0.564 173 G N -1.042 107.764 108.800 0.010 0.000 2.225 173 G HA2 0.359 4.319 3.960 0.001 0.000 0.267 173 G HA3 0.359 4.319 3.960 0.001 0.000 0.267 173 G C 2.036 176.935 174.900 -0.002 0.000 1.024 173 G CA 1.101 46.207 45.100 0.011 0.000 0.784 173 G HN 3.159 nan 8.290 nan 0.000 0.507 174 G N -1.301 107.486 108.800 -0.022 0.000 2.159 174 G HA2 -0.236 3.725 3.960 0.001 0.000 0.256 174 G HA3 -0.236 3.725 3.960 0.001 0.000 0.256 174 G C 0.022 174.874 174.900 -0.080 0.000 0.977 174 G CA 0.547 45.622 45.100 -0.041 0.000 0.652 174 G HN 0.827 nan 8.290 nan 0.000 0.531 175 D N 1.030 121.391 120.400 -0.064 0.000 2.483 175 D HA 0.475 5.116 4.640 0.001 0.000 0.220 175 D C 0.246 176.435 176.300 -0.185 0.000 1.173 175 D CA 0.139 54.061 54.000 -0.130 0.000 0.964 175 D CB 1.194 42.027 40.800 0.056 0.000 1.046 175 D HN 0.188 nan 8.370 nan 0.000 0.517 176 V N 1.893 121.627 119.914 -0.300 0.000 2.581 176 V HA 0.477 4.598 4.120 0.001 0.000 0.303 176 V C 0.318 176.042 176.094 -0.617 0.000 1.041 176 V CA -0.962 61.058 62.300 -0.467 0.000 0.907 176 V CB 2.107 33.635 31.823 -0.493 0.000 0.994 176 V HN 0.271 nan 8.190 nan 0.000 0.442 177 V N 2.160 121.675 119.914 -0.665 0.000 2.628 177 V HA 0.749 4.870 4.120 0.001 0.000 0.306 177 V C -1.371 174.359 176.094 -0.606 0.000 1.045 177 V CA -0.673 61.336 62.300 -0.484 0.000 0.905 177 V CB 1.612 33.369 31.823 -0.109 0.000 0.997 177 V HN 0.663 nan 8.190 nan 0.000 0.436 178 Y N 1.569 121.832 120.300 -0.062 0.000 2.587 178 Y HA 0.786 5.336 4.550 0.001 0.000 0.337 178 Y C 1.253 177.160 175.900 0.011 0.000 1.065 178 Y CA -0.013 58.061 58.100 -0.043 0.000 1.126 178 Y CB 2.047 40.483 38.460 -0.040 0.000 1.279 178 Y HN 1.200 nan 8.280 nan 0.000 0.489 179 G N 1.127 110.043 108.800 0.194 0.000 2.176 179 G HA2 -0.220 3.741 3.960 0.001 0.000 0.252 179 G HA3 -0.220 3.741 3.960 0.001 0.000 0.252 179 G C -0.328 174.668 174.900 0.160 0.000 1.024 179 G CA -0.319 44.873 45.100 0.154 0.000 0.755 179 G HN 0.251 nan 8.290 nan 0.000 0.507 180 M N -0.143 119.553 119.600 0.161 0.000 2.288 180 M HA 0.503 4.984 4.480 0.001 0.000 0.334 180 M C 1.008 177.473 176.300 0.275 0.000 1.150 180 M CA -1.104 54.332 55.300 0.226 0.000 1.118 180 M CB 0.814 33.544 32.600 0.216 0.000 1.501 180 M HN 0.097 nan 8.290 nan 0.000 0.462 181 I N 1.887 122.646 120.570 0.316 0.000 2.395 181 I HA 0.280 4.450 4.170 0.001 0.000 0.289 181 I C 0.636 176.945 176.117 0.320 0.000 1.023 181 I CA -0.265 61.201 61.300 0.277 0.000 1.350 181 I CB 0.591 38.744 38.000 0.255 0.000 1.409 181 I HN 0.542 nan 8.210 nan 0.000 0.507 182 R N 4.754 125.361 120.500 0.179 0.000 2.474 182 R HA 0.636 4.977 4.340 0.001 0.000 0.295 182 R C -0.594 175.676 176.300 -0.051 0.000 0.980 182 R CA -0.245 55.815 56.100 -0.067 0.000 0.934 182 R CB 1.484 31.747 30.300 -0.062 0.000 1.101 182 R HN 0.856 nan 8.270 nan 0.000 0.469 183 T N -0.020 114.470 114.554 -0.107 0.000 2.812 183 T HA 0.379 4.729 4.350 0.001 0.000 0.294 183 T C -0.676 173.983 174.700 -0.069 0.000 1.159 183 T CA -1.116 60.966 62.100 -0.029 0.000 1.008 183 T CB 1.343 70.254 68.868 0.073 0.000 1.289 183 T HN 0.684 nan 8.240 nan 0.000 0.514 191 c N 2.449 121.036 118.600 -0.021 0.000 2.480 191 c HA 0.795 5.365 4.570 0.001 0.000 0.344 191 c C -2.334 171.698 174.090 -0.096 0.000 1.380 191 c CA -1.675 54.602 56.329 -0.087 0.000 2.386 191 c CB 0.283 42.689 42.510 -0.172 0.000 2.210 191 c HN 0.670 nan 8.230 nan 0.000 0.640 192 P HA 0.436 nan 4.420 nan 0.000 0.281 192 P C 0.819 178.111 177.300 -0.014 0.000 1.252 192 P CA 1.970 65.057 63.100 -0.021 0.000 0.778 192 P CB 0.826 32.515 31.700 -0.019 0.000 0.895 193 G N 3.182 111.974 108.800 -0.012 0.000 2.259 193 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 193 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 193 G C 0.822 175.705 174.900 -0.028 0.000 1.001 193 G CA -0.142 44.944 45.100 -0.023 0.000 0.627 193 G HN 0.453 nan 8.290 nan 0.000 0.501 194 D N 1.247 121.637 120.400 -0.016 0.000 2.347 194 D HA 0.217 4.858 4.640 0.001 0.000 0.213 194 D C 1.393 177.689 176.300 -0.007 0.000 0.985 194 D CA 0.718 54.713 54.000 -0.009 0.000 0.879 194 D CB 0.091 40.892 40.800 0.001 0.000 0.919 194 D HN 0.344 nan 8.370 nan 0.000 0.526 195 S N -0.551 115.152 115.700 0.004 0.000 2.573 195 S HA 0.243 4.714 4.470 0.001 0.000 0.297 195 S C 1.569 176.141 174.600 -0.046 0.000 1.280 195 S CA 0.927 59.143 58.200 0.027 0.000 1.061 195 S CB 0.675 63.954 63.200 0.133 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.416 111.193 108.800 -0.040 0.000 2.205 196 G HA2 -0.210 3.751 3.960 0.001 0.000 0.261 196 G HA3 -0.210 3.751 3.960 0.001 0.000 0.261 196 G C 0.451 175.327 174.900 -0.040 0.000 0.980 196 G CA 0.081 45.149 45.100 -0.054 0.000 0.632 196 G HN 1.132 nan 8.290 nan 0.000 0.533 197 G N 0.638 109.425 108.800 -0.021 0.000 2.634 197 G HA2 0.587 4.547 3.960 0.001 0.000 0.255 197 G HA3 0.587 4.547 3.960 0.001 0.000 0.255 197 G C -1.852 173.029 174.900 -0.032 0.000 1.205 197 G CA -0.290 44.774 45.100 -0.059 0.000 0.884 197 G HN 0.322 nan 8.290 nan 0.000 0.549 198 P HA 0.249 nan 4.420 nan 0.000 0.278 198 P C -0.877 176.492 177.300 0.115 0.000 1.238 198 P CA -0.447 62.475 63.100 -0.296 0.000 0.794 198 P CB 1.702 32.941 31.700 -0.769 0.000 0.955 199 L N 5.389 126.736 121.223 0.207 0.000 2.305 199 L HA 0.522 4.863 4.340 0.001 0.000 0.284 199 L C -0.871 176.154 176.870 0.257 0.000 1.013 199 L CA -0.698 54.147 54.840 0.010 0.000 0.819 199 L CB 0.586 42.325 42.059 -0.533 0.000 1.227 199 L HN 0.377 nan 8.230 nan 0.000 0.417 200 Y N 1.608 121.927 120.300 0.032 0.000 2.669 200 Y HA 0.813 5.364 4.550 0.001 0.000 0.335 200 Y C -0.803 175.098 175.900 0.003 0.000 1.116 200 Y CA -1.448 56.699 58.100 0.077 0.000 1.081 200 Y CB 1.660 40.215 38.460 0.159 0.000 1.297 200 Y HN 0.422 nan 8.280 nan 0.000 0.484 201 S N 1.589 117.384 115.700 0.159 0.000 2.652 201 S HA 0.623 5.094 4.470 0.001 0.000 0.252 201 S C -0.186 174.480 174.600 0.109 0.000 1.219 201 S CA 0.199 58.406 58.200 0.011 0.000 1.151 201 S CB -0.465 62.721 63.200 -0.022 0.000 1.080 201 S HN 2.021 nan 8.310 nan 0.000 0.481 208 R N 1.736 122.280 120.500 0.073 0.000 2.229 208 R HA 0.788 5.129 4.340 0.001 0.000 0.328 208 R C 0.200 176.534 176.300 0.056 0.000 1.009 208 R CA -0.247 55.870 56.100 0.029 0.000 0.864 208 R CB 1.331 31.642 30.300 0.017 0.000 1.085 208 R HN 0.434 nan 8.270 nan 0.000 0.453 209 A N 4.329 127.088 122.820 -0.101 0.000 2.454 209 A HA 0.205 4.526 4.320 0.001 0.000 0.260 209 A C 0.749 178.263 177.584 -0.116 0.000 1.106 209 A CA -0.231 51.650 52.037 -0.260 0.000 0.780 209 A CB 0.171 18.551 19.000 -1.033 0.000 1.044 209 A HN 0.705 nan 8.150 nan 0.000 0.498 210 I N 1.362 121.975 120.570 0.071 0.000 3.673 210 I HA 0.266 4.437 4.170 0.001 0.000 0.281 210 I C 1.173 177.357 176.117 0.112 0.000 1.182 210 I CA 1.268 62.594 61.300 0.045 0.000 1.391 210 I CB -0.664 37.345 38.000 0.015 0.000 1.383 210 I HN 0.704 nan 8.210 nan 0.000 0.456 211 G N 1.241 110.187 108.800 0.244 0.000 2.645 211 G HA2 0.670 4.631 3.960 0.001 0.000 0.292 211 G HA3 0.670 4.631 3.960 0.001 0.000 0.292 211 G C -1.812 173.369 174.900 0.468 0.000 1.415 211 G CA -0.466 44.825 45.100 0.319 0.000 0.785 211 G HN -0.046 nan 8.290 nan 0.000 0.483 212 L N 0.666 122.175 121.223 0.476 0.000 2.362 212 L HA 0.457 4.798 4.340 0.001 0.000 0.275 212 L C 0.210 177.334 176.870 0.424 0.000 0.998 212 L CA -0.820 54.257 54.840 0.394 0.000 0.820 212 L CB 2.301 44.539 42.059 0.298 0.000 1.270 212 L HN 0.448 nan 8.230 nan 0.000 0.415 213 T N 0.617 115.360 114.554 0.315 0.000 2.853 213 T HA 0.024 4.374 4.350 0.001 0.000 0.298 213 T C 0.813 175.506 174.700 -0.012 0.000 0.978 213 T CA 0.201 62.279 62.100 -0.036 0.000 1.152 213 T CB 1.359 70.232 68.868 0.007 0.000 0.914 213 T HN 0.769 nan 8.240 nan 0.000 0.539 214 S N 2.041 117.699 115.700 -0.069 0.000 2.748 214 S HA 0.578 5.049 4.470 0.001 0.000 0.241 214 S C 0.792 175.428 174.600 0.059 0.000 1.064 214 S CA 0.589 58.875 58.200 0.144 0.000 0.892 214 S CB 0.123 63.475 63.200 0.254 0.000 0.810 214 S HN 1.049 nan 8.310 nan 0.000 0.555 215 G N -1.481 107.360 108.800 0.067 0.000 2.430 215 G HA2 0.545 4.505 3.960 0.001 0.000 0.300 215 G HA3 0.545 4.505 3.960 0.001 0.000 0.300 215 G C -0.288 174.760 174.900 0.247 0.000 1.330 215 G CA 0.044 45.208 45.100 0.106 0.000 0.813 215 G HN 1.175 nan 8.290 nan 0.000 0.487 216 G N -1.292 107.668 108.800 0.267 0.000 2.455 216 G HA2 0.771 4.732 3.960 0.001 0.000 0.223 216 G HA3 0.771 4.732 3.960 0.001 0.000 0.223 216 G C -0.408 174.595 174.900 0.172 0.000 1.226 216 G CA 1.066 46.351 45.100 0.309 0.000 0.948 216 G HN 2.290 nan 8.290 nan 0.000 0.478 217 S N -1.718 114.044 115.700 0.103 0.000 2.656 217 S HA 0.951 5.422 4.470 0.001 0.000 0.273 217 S C 0.519 175.133 174.600 0.022 0.000 1.168 217 S CA 0.523 58.760 58.200 0.062 0.000 0.817 217 S CB 1.311 64.557 63.200 0.077 0.000 1.146 217 S HN 2.921 nan 8.310 nan 0.000 0.475 218 G N 1.039 109.847 108.800 0.013 0.000 2.642 218 G HA2 0.178 4.138 3.960 0.001 0.000 0.231 218 G HA3 0.178 4.138 3.960 0.001 0.000 0.231 218 G C -0.742 174.148 174.900 -0.017 0.000 1.338 218 G CA 0.361 45.460 45.100 -0.003 0.000 0.883 218 G HN 2.204 nan 8.290 nan 0.000 0.570 219 N N -3.821 114.862 118.700 -0.029 0.000 3.179 219 N HA 0.476 5.217 4.740 0.001 0.000 0.250 219 N C 0.447 175.919 175.510 -0.063 0.000 1.507 219 N CA 0.117 53.140 53.050 -0.045 0.000 0.883 219 N CB 0.636 39.105 38.487 -0.030 0.000 1.435 219 N HN 0.829 nan 8.380 nan 0.000 0.532 220 c N -0.923 117.622 118.600 -0.091 0.000 2.514 220 c HA 0.188 4.759 4.570 0.001 0.000 0.271 220 c C 2.531 176.600 174.090 -0.035 0.000 1.399 220 c CA 0.952 57.207 56.329 -0.124 0.000 1.765 220 c CB -1.277 41.081 42.510 -0.254 0.000 1.893 220 c HN 0.806 nan 8.230 nan 0.000 0.531 221 S N 0.883 116.572 115.700 -0.018 0.000 2.362 221 S HA -0.079 4.392 4.470 0.001 0.000 0.221 221 S C 1.942 176.544 174.600 0.004 0.000 1.032 221 S CA 1.917 60.120 58.200 0.004 0.000 0.973 221 S CB -0.085 63.118 63.200 0.005 0.000 0.849 221 S HN 0.622 nan 8.310 nan 0.000 0.465 222 S N 0.237 115.935 115.700 -0.004 0.000 2.503 222 S HA 0.507 4.977 4.470 0.001 0.000 0.217 222 S C 0.784 175.381 174.600 -0.004 0.000 0.999 222 S CA 0.315 58.514 58.200 -0.001 0.000 0.914 222 S CB 0.349 63.547 63.200 -0.002 0.000 0.782 222 S HN 1.019 nan 8.310 nan 0.000 0.520 223 G N -0.286 108.507 108.800 -0.012 0.000 2.617 223 G HA2 0.406 4.366 3.960 0.001 0.000 0.686 223 G HA3 0.406 4.366 3.960 0.001 0.000 0.686 223 G C -0.469 174.418 174.900 -0.021 0.000 1.214 223 G CA -0.701 44.391 45.100 -0.014 0.000 0.796 223 G HN 0.734 nan 8.290 nan 0.000 0.654 224 G N -1.106 107.677 108.800 -0.028 0.000 2.663 224 G HA2 0.926 4.887 3.960 0.001 0.000 0.299 224 G HA3 0.926 4.887 3.960 0.001 0.000 0.299 224 G C -0.972 173.900 174.900 -0.046 0.000 1.372 224 G CA 0.492 45.573 45.100 -0.031 0.000 0.781 224 G HN 1.280 nan 8.290 nan 0.000 0.491 225 T N 0.681 115.195 114.554 -0.066 0.000 2.841 225 T HA 0.702 5.053 4.350 0.001 0.000 0.285 225 T C -0.696 173.877 174.700 -0.212 0.000 0.991 225 T CA -0.236 61.770 62.100 -0.158 0.000 0.966 225 T CB 1.708 70.475 68.868 -0.169 0.000 0.962 225 T HN 0.532 nan 8.240 nan 0.000 0.438 226 T N 3.013 117.405 114.554 -0.270 0.000 2.876 226 T HA 0.679 5.030 4.350 0.001 0.000 0.289 226 T C -1.038 173.394 174.700 -0.448 0.000 1.014 226 T CA -0.494 61.442 62.100 -0.272 0.000 0.986 226 T CB 0.740 69.500 68.868 -0.180 0.000 1.021 226 T HN 0.332 nan 8.240 nan 0.000 0.458 227 F N 1.849 121.666 119.950 -0.221 0.000 2.480 227 F HA 0.753 5.280 4.527 0.001 0.000 0.329 227 F C -0.471 175.125 175.800 -0.339 0.000 1.091 227 F CA -0.985 56.967 58.000 -0.080 0.000 0.972 227 F CB 1.250 40.245 39.000 -0.008 0.000 1.150 227 F HN 0.432 nan 8.300 nan 0.000 0.467 228 F N 0.352 120.475 119.950 0.287 0.000 2.576 228 F HA 0.417 4.945 4.527 0.001 0.000 0.313 228 F C -0.328 175.611 175.800 0.232 0.000 1.078 228 F CA -1.169 56.969 58.000 0.230 0.000 0.921 228 F CB 1.839 40.939 39.000 0.166 0.000 1.232 228 F HN 0.277 nan 8.300 nan 0.000 0.459 229 Q N 3.950 123.992 119.800 0.403 0.000 2.286 229 Q HA 0.406 4.746 4.340 0.001 0.000 0.257 229 Q C -2.753 173.433 176.000 0.310 0.000 0.941 229 Q CA -1.915 54.091 55.803 0.338 0.000 0.912 229 Q CB 1.295 30.243 28.738 0.350 0.000 1.192 229 Q HN 0.130 nan 8.270 nan 0.000 0.410 230 P HA -0.086 nan 4.420 nan 0.000 0.267 230 P C 0.108 177.483 177.300 0.125 0.000 1.209 230 P CA 0.079 63.276 63.100 0.163 0.000 0.763 230 P CB 0.956 32.727 31.700 0.118 0.000 0.816 231 V N 3.831 123.806 119.914 0.101 0.000 2.759 231 V HA -0.188 3.932 4.120 0.001 0.000 0.256 231 V C 1.965 178.022 176.094 -0.062 0.000 1.080 231 V CA 2.747 65.072 62.300 0.041 0.000 1.101 231 V CB -1.252 30.581 31.823 0.016 0.000 0.698 231 V HN 0.679 nan 8.190 nan 0.000 0.477 232 T N -2.613 111.910 114.554 -0.052 0.000 2.833 232 T HA -0.199 4.152 4.350 0.001 0.000 0.269 232 T C 1.696 176.328 174.700 -0.113 0.000 1.054 232 T CA 1.499 63.551 62.100 -0.079 0.000 1.135 232 T CB -0.396 68.443 68.868 -0.050 0.000 0.869 232 T HN 0.569 nan 8.240 nan 0.000 0.466 233 E N 1.942 122.080 120.200 -0.103 0.000 2.106 233 E HA 0.033 4.384 4.350 0.001 0.000 0.192 233 E C 2.163 178.507 176.600 -0.428 0.000 0.984 233 E CA 1.031 57.339 56.400 -0.153 0.000 0.806 233 E CB -0.377 29.318 29.700 -0.009 0.000 0.750 233 E HN 0.690 nan 8.360 nan 0.000 0.458 234 A N 1.177 123.644 122.820 -0.589 0.000 2.176 234 A HA 0.023 4.344 4.320 0.001 0.000 0.214 234 A C 1.582 178.843 177.584 -0.538 0.000 1.327 234 A CA 0.790 52.234 52.037 -0.989 0.000 1.015 234 A CB -0.634 17.961 19.000 -0.675 0.000 0.818 234 A HN 0.136 nan 8.150 nan 0.000 0.500 235 S N -1.217 114.367 115.700 -0.193 0.000 2.900 235 S HA -0.459 4.012 4.470 0.001 0.000 0.376 235 S C 2.036 176.521 174.600 -0.192 0.000 1.612 235 S CA 2.689 60.797 58.200 -0.154 0.000 1.119 235 S CB -1.181 61.942 63.200 -0.128 0.000 1.105 235 S HN 1.547 nan 8.310 nan 0.000 0.482 236 A N -0.765 121.850 122.820 -0.341 0.000 1.908 236 A HA -0.083 4.237 4.320 0.001 0.000 0.218 236 A C 1.661 179.040 177.584 -0.341 0.000 1.181 236 A CA 2.138 53.930 52.037 -0.408 0.000 0.627 236 A CB -0.695 17.869 19.000 -0.726 0.000 0.818 236 A HN 0.766 nan 8.150 nan 0.000 0.445 237 Y N -0.891 119.319 120.300 -0.150 0.000 2.457 237 Y HA 0.383 4.935 4.550 0.002 0.000 0.263 237 Y C 1.756 177.564 175.900 -0.153 0.000 1.164 237 Y CA -0.485 57.514 58.100 -0.169 0.000 1.274 237 Y CB -0.617 37.687 38.460 -0.259 0.000 1.097 237 Y HN 0.418 nan 8.280 nan 0.000 0.523 238 G N 1.151 109.949 108.800 -0.003 0.000 2.295 238 G HA2 -0.183 3.777 3.960 0.001 0.000 0.287 238 G HA3 -0.183 3.777 3.960 0.001 0.000 0.287 238 G C -0.002 174.894 174.900 -0.008 0.000 1.055 238 G CA 0.427 45.521 45.100 -0.011 0.000 0.922 238 G HN 0.441 nan 8.290 nan 0.000 0.503 239 V N -3.300 116.608 119.914 -0.010 0.000 3.158 239 V HA 1.025 5.146 4.120 0.001 0.000 0.315 239 V C 0.200 176.303 176.094 0.015 0.000 1.148 239 V CA -0.175 62.129 62.300 0.007 0.000 1.042 239 V CB 2.045 33.867 31.823 -0.002 0.000 1.101 239 V HN 1.477 nan 8.190 nan 0.000 0.448 240 S N -0.164 115.566 115.700 0.050 0.000 2.588 240 S HA 0.812 5.283 4.470 0.001 0.000 0.275 240 S C -0.394 174.272 174.600 0.110 0.000 1.130 240 S CA -0.278 57.948 58.200 0.043 0.000 0.855 240 S CB 1.211 64.429 63.200 0.030 0.000 1.116 240 S HN 2.117 nan 8.310 nan 0.000 0.472 241 V N 0.008 119.940 119.914 0.031 0.000 3.185 241 V HA 0.788 4.909 4.120 0.001 0.000 0.305 241 V C -0.374 175.790 176.094 0.118 0.000 1.090 241 V CA -0.313 61.990 62.300 0.004 0.000 1.107 241 V CB -0.362 31.363 31.823 -0.163 0.000 1.061 241 V HN 1.303 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.324 120.300 0.040 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 242 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758