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 2qa9_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 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 38.020 38.000 0.033 0.000 1.214 17 S N 3.310 118.980 115.700 -0.050 0.000 2.627 17 S HA 0.791 5.264 4.470 0.004 0.000 0.283 17 S C -0.277 174.244 174.600 -0.131 0.000 1.127 17 S CA 0.028 58.184 58.200 -0.074 0.000 0.863 17 S CB 1.755 64.918 63.200 -0.062 0.000 1.121 17 S HN 0.984 nan 8.310 nan 0.000 0.479 18 G N 0.719 109.422 108.800 -0.163 0.000 2.321 18 G HA2 0.462 4.425 3.960 0.004 0.000 0.237 18 G HA3 0.462 4.425 3.960 0.004 0.000 0.237 18 G C 0.692 175.474 174.900 -0.197 0.000 1.282 18 G CA 0.652 45.605 45.100 -0.245 0.000 0.886 18 G HN 1.518 nan 8.290 nan 0.000 0.528 30 A N 0.775 123.526 122.820 -0.114 0.000 2.498 30 A HA 0.530 4.853 4.320 0.004 0.000 0.239 30 A C 0.358 177.801 177.584 -0.235 0.000 1.068 30 A CA 0.157 52.062 52.037 -0.220 0.000 0.766 30 A CB -0.292 18.579 19.000 -0.215 0.000 1.003 30 A HN 0.479 nan 8.150 nan 0.000 0.497 31 I N -1.085 119.300 120.570 -0.310 0.000 2.647 31 I HA 0.736 4.908 4.170 0.004 0.000 0.295 31 I C -1.576 174.544 176.117 0.004 0.000 1.078 31 I CA -0.948 60.317 61.300 -0.059 0.000 1.048 31 I CB 1.981 39.893 38.000 -0.147 0.000 1.239 31 I HN 0.532 nan 8.210 nan 0.000 0.421 32 Y N 3.139 123.748 120.300 0.515 0.000 2.376 32 Y HA 0.580 5.131 4.550 0.002 0.000 0.340 32 Y C 0.647 176.771 175.900 0.373 0.000 0.965 32 Y CA -0.493 57.845 58.100 0.397 0.000 1.078 32 Y CB 2.294 40.897 38.460 0.239 0.000 1.193 32 Y HN 0.806 nan 8.280 nan 0.000 0.452 33 S N 0.704 116.466 115.700 0.104 0.000 2.719 33 S HA 0.618 5.090 4.470 0.004 0.000 0.285 33 S C 0.224 174.838 174.600 0.023 0.000 1.137 33 S CA -0.592 57.443 58.200 -0.275 0.000 1.012 33 S CB 0.905 63.687 63.200 -0.696 0.000 1.134 33 S HN 0.706 nan 8.310 nan 0.000 0.544 40 G N 0.683 109.509 108.800 0.043 0.000 2.427 40 G HA2 0.602 4.564 3.960 0.004 0.000 0.306 40 G HA3 0.602 4.564 3.960 0.004 0.000 0.306 40 G C -2.219 172.759 174.900 0.130 0.000 1.280 40 G CA -0.726 44.425 45.100 0.084 0.000 0.837 40 G HN 0.443 nan 8.290 nan 0.000 0.482 41 R N -1.136 119.411 120.500 0.078 0.000 2.621 41 R HA 0.741 5.083 4.340 0.004 0.000 0.292 41 R C -0.871 175.423 176.300 -0.010 0.000 0.969 41 R CA -0.400 55.672 56.100 -0.046 0.000 0.887 41 R CB 1.589 31.782 30.300 -0.179 0.000 1.180 41 R HN 0.725 nan 8.270 nan 0.000 0.450 42 c N 0.331 118.920 118.600 -0.019 0.000 3.327 42 c HA 0.694 5.266 4.570 0.004 0.000 0.366 42 c C -0.619 173.375 174.090 -0.160 0.000 2.438 42 c CA -0.527 55.763 56.329 -0.064 0.000 1.438 42 c CB 2.285 44.763 42.510 -0.053 0.000 2.876 42 c HN 0.848 nan 8.230 nan 0.000 0.483 43 S N 0.164 115.757 115.700 -0.178 0.000 2.536 43 S HA 0.614 5.086 4.470 0.004 0.000 0.298 43 S C -0.930 173.509 174.600 -0.268 0.000 1.083 43 S CA -0.361 57.717 58.200 -0.203 0.000 0.995 43 S CB 1.348 64.464 63.200 -0.139 0.000 1.058 43 S HN 0.587 nan 8.310 nan 0.000 0.488 44 L N 2.648 123.668 121.223 -0.339 0.000 2.416 44 L HA 0.440 4.782 4.340 0.004 0.000 0.272 44 L C 1.238 177.933 176.870 -0.290 0.000 1.161 44 L CA 0.288 54.874 54.840 -0.423 0.000 0.845 44 L CB 0.472 42.194 42.059 -0.562 0.000 1.119 44 L HN 0.876 nan 8.230 nan 0.000 0.464 45 G N 3.997 112.672 108.800 -0.208 0.000 2.632 45 G HA2 0.082 4.044 3.960 0.004 0.000 0.220 45 G HA3 0.082 4.044 3.960 0.004 0.000 0.220 45 G C -0.376 174.173 174.900 -0.586 0.000 1.439 45 G CA -0.033 44.873 45.100 -0.324 0.000 0.934 45 G HN 0.439 nan 8.290 nan 0.000 0.536 46 F N -0.026 119.934 119.950 0.018 0.000 2.588 46 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 46 F C 0.102 175.917 175.800 0.025 0.000 1.069 46 F CA -1.149 56.836 58.000 -0.026 0.000 0.931 46 F CB 1.692 40.672 39.000 -0.032 0.000 1.260 46 F HN -0.016 nan 8.300 nan 0.000 0.465 47 N N -0.283 118.477 118.700 0.102 0.000 2.418 47 N HA 0.084 4.826 4.740 0.004 0.000 0.283 47 N C 1.014 176.536 175.510 0.020 0.000 1.267 47 N CA 0.270 53.384 53.050 0.106 0.000 0.975 47 N CB 0.714 39.137 38.487 -0.107 0.000 1.167 47 N HN 0.624 nan 8.380 nan 0.000 0.581 48 S N -1.628 114.038 115.700 -0.056 0.000 2.571 48 S HA -0.064 4.409 4.470 0.004 0.000 0.245 48 S C 0.377 174.957 174.600 -0.033 0.000 0.976 48 S CA 0.404 58.583 58.200 -0.036 0.000 0.954 48 S CB -0.758 62.456 63.200 0.023 0.000 0.756 48 S HN 0.438 nan 8.310 nan 0.000 0.535 49 T N 2.336 116.829 114.554 -0.101 0.000 2.799 49 T HA 0.483 4.836 4.350 0.004 0.000 0.286 49 T C -0.917 173.603 174.700 -0.301 0.000 0.973 49 T CA -0.338 61.679 62.100 -0.139 0.000 1.035 49 T CB 0.434 69.218 68.868 -0.140 0.000 0.932 49 T HN 0.225 nan 8.240 nan 0.000 0.469 50 Y N 2.117 122.283 120.300 -0.223 0.000 2.361 50 Y HA 0.604 5.156 4.550 0.002 0.000 0.332 50 Y C -0.303 175.562 175.900 -0.057 0.000 1.101 50 Y CA -0.802 57.302 58.100 0.006 0.000 1.137 50 Y CB 1.021 39.500 38.460 0.032 0.000 1.207 50 Y HN 0.595 nan 8.280 nan 0.000 0.463 51 Y N 1.500 122.087 120.300 0.477 0.000 2.689 51 Y HA 0.630 5.181 4.550 0.002 0.000 0.333 51 Y C -0.963 175.106 175.900 0.282 0.000 1.190 51 Y CA -2.087 56.143 58.100 0.217 0.000 1.063 51 Y CB 1.393 39.853 38.460 0.001 0.000 1.294 51 Y HN 0.406 nan 8.280 nan 0.000 0.466 52 F N -0.771 119.225 119.950 0.076 0.000 2.599 52 F HA 0.854 5.385 4.527 0.007 0.000 0.311 52 F C -1.893 173.884 175.800 -0.039 0.000 1.076 52 F CA -1.556 56.458 58.000 0.022 0.000 0.937 52 F CB 0.931 39.867 39.000 -0.107 0.000 1.282 52 F HN 0.275 nan 8.300 nan 0.000 0.460 53 L N 2.071 123.445 121.223 0.252 0.000 2.357 53 L HA 0.722 5.064 4.340 0.004 0.000 0.273 53 L C 0.271 177.251 176.870 0.184 0.000 1.080 53 L CA -0.401 54.539 54.840 0.167 0.000 0.803 53 L CB 1.768 43.965 42.059 0.230 0.000 1.174 53 L HN 1.019 nan 8.230 nan 0.000 0.443 54 T N 0.528 115.128 114.554 0.076 0.000 2.618 54 T HA 0.646 4.999 4.350 0.004 0.000 0.293 54 T C -1.220 173.471 174.700 -0.015 0.000 1.093 54 T CA -0.152 61.940 62.100 -0.014 0.000 1.061 54 T CB 1.426 70.212 68.868 -0.138 0.000 1.498 54 T HN 0.642 nan 8.240 nan 0.000 0.494 55 A N 0.156 122.896 122.820 -0.133 0.000 2.388 55 A HA 0.557 4.879 4.320 0.004 0.000 0.257 55 A C 1.557 179.034 177.584 -0.178 0.000 1.095 55 A CA 0.365 52.290 52.037 -0.187 0.000 0.791 55 A CB -0.097 18.589 19.000 -0.523 0.000 1.029 55 A HN 1.068 nan 8.150 nan 0.000 0.489 56 G N 0.643 109.416 108.800 -0.046 0.000 2.432 56 G HA2 -0.248 3.714 3.960 0.004 0.000 0.219 56 G HA3 -0.248 3.714 3.960 0.004 0.000 0.219 56 G C 1.208 176.051 174.900 -0.096 0.000 1.135 56 G CA 1.260 46.375 45.100 0.024 0.000 0.767 56 G HN 1.056 nan 8.290 nan 0.000 0.550 57 H N -1.201 117.551 119.070 -0.530 0.000 2.547 57 H HA 0.073 4.631 4.556 0.004 0.000 0.272 57 H C 1.940 177.080 175.328 -0.314 0.000 0.989 57 H CA 0.906 56.433 56.048 -0.867 0.000 1.214 57 H CB -0.512 28.215 29.762 -1.725 0.000 1.389 57 H HN 0.322 nan 8.280 nan 0.000 0.577 58 c N 1.449 119.833 118.600 -0.360 0.000 2.538 58 c HA -0.051 4.522 4.570 0.004 0.000 0.281 58 c C 3.047 177.296 174.090 0.266 0.000 1.320 58 c CA 1.268 57.591 56.329 -0.010 0.000 1.714 58 c CB -0.470 41.990 42.510 -0.082 0.000 2.095 58 c HN 0.800 nan 8.230 nan 0.000 0.497 59 T N 0.621 115.289 114.554 0.190 0.000 3.007 59 T HA -0.081 4.272 4.350 0.004 0.000 0.270 59 T C 0.453 175.271 174.700 0.197 0.000 1.107 59 T CA 1.081 63.356 62.100 0.291 0.000 1.118 59 T CB -0.748 68.211 68.868 0.152 0.000 0.889 59 T HN 0.682 nan 8.240 nan 0.000 0.506 63 A N 0.135 122.962 122.820 0.012 0.000 2.429 63 A HA 0.738 5.061 4.320 0.004 0.000 0.289 63 A C 0.763 178.289 177.584 -0.098 0.000 1.043 63 A CA 0.551 52.495 52.037 -0.155 0.000 0.722 63 A CB 0.964 19.672 19.000 -0.486 0.000 1.243 63 A HN 0.799 nan 8.150 nan 0.000 0.415 64 T N -0.741 113.726 114.554 -0.145 0.000 2.866 64 T HA 0.146 4.498 4.350 0.004 0.000 0.250 64 T C 0.844 175.438 174.700 -0.176 0.000 1.033 64 T CA 1.499 63.546 62.100 -0.089 0.000 1.145 64 T CB -0.329 68.504 68.868 -0.058 0.000 0.866 64 T HN 0.564 nan 8.240 nan 0.000 0.434 65 T N 1.569 115.916 114.554 -0.346 0.000 2.902 65 T HA 0.543 4.895 4.350 0.004 0.000 0.283 65 T C -1.389 172.840 174.700 -0.785 0.000 1.009 65 T CA -0.612 61.163 62.100 -0.543 0.000 1.051 65 T CB 0.958 69.412 68.868 -0.690 0.000 0.999 65 T HN 0.451 nan 8.240 nan 0.000 0.474 66 W N 0.992 122.044 121.300 -0.415 0.000 2.844 66 W HA 0.637 5.300 4.660 0.005 0.000 0.340 66 W C -0.857 175.535 176.519 -0.212 0.000 1.093 66 W CA -0.794 56.495 57.345 -0.093 0.000 1.212 66 W CB 1.298 30.828 29.460 0.116 0.000 1.422 66 W HN 0.494 nan 8.180 nan 0.000 0.515 67 W N 1.117 122.637 121.300 0.368 0.000 2.799 67 W HA 0.705 5.366 4.660 0.002 0.000 0.349 67 W C -0.047 176.680 176.519 0.347 0.000 1.100 67 W CA -1.460 56.051 57.345 0.276 0.000 1.174 67 W CB 1.519 31.076 29.460 0.160 0.000 1.427 67 W HN 0.437 nan 8.180 nan 0.000 0.547 79 S N -0.443 114.653 115.700 -1.007 0.000 2.442 79 S HA -0.052 4.420 4.470 0.004 0.000 0.236 79 S C 1.638 175.914 174.600 -0.540 0.000 1.007 79 S CA 1.000 58.557 58.200 -1.072 0.000 0.965 79 S CB -0.509 62.347 63.200 -0.573 0.000 0.773 79 S HN 0.880 nan 8.310 nan 0.000 0.504 80 A N 1.123 123.718 122.820 -0.376 0.000 2.168 80 A HA 0.255 4.577 4.320 0.004 0.000 0.215 80 A C 1.091 178.450 177.584 -0.376 0.000 1.152 80 A CA 0.518 52.385 52.037 -0.283 0.000 0.716 80 A CB -0.562 18.331 19.000 -0.179 0.000 0.794 80 A HN 0.467 nan 8.150 nan 0.000 0.465 81 R N -1.358 118.840 120.500 -0.503 0.000 3.267 81 R HA -0.131 4.212 4.340 0.004 0.000 0.254 81 R C 0.721 176.632 176.300 -0.648 0.000 0.993 81 R CA 1.214 56.718 56.100 -0.993 0.000 0.670 81 R CB -2.814 26.612 30.300 -1.456 0.000 1.125 81 R HN 0.800 nan 8.270 nan 0.000 0.434 82 T N -7.087 107.389 114.554 -0.131 0.000 3.016 82 T HA 0.162 4.514 4.350 0.004 0.000 0.271 82 T C 0.479 175.350 174.700 0.284 0.000 0.968 82 T CA 0.166 62.336 62.100 0.116 0.000 0.891 82 T CB 0.761 69.641 68.868 0.021 0.000 1.149 82 T HN 0.079 nan 8.240 nan 0.000 0.524 83 T N 3.008 117.774 114.554 0.354 0.000 2.853 83 T HA 0.577 4.929 4.350 0.004 0.000 0.317 83 T C -0.126 174.780 174.700 0.343 0.000 1.059 83 T CA -0.339 61.923 62.100 0.270 0.000 0.954 83 T CB 1.122 70.105 68.868 0.191 0.000 0.994 83 T HN 0.146 nan 8.240 nan 0.000 0.479 84 V N 5.356 125.383 119.914 0.189 0.000 2.715 84 V HA 0.178 4.300 4.120 0.004 0.000 0.299 84 V C 1.270 177.388 176.094 0.041 0.000 1.054 84 V CA 0.113 62.351 62.300 -0.103 0.000 1.077 84 V CB 0.996 32.712 31.823 -0.178 0.000 0.972 84 V HN 0.826 nan 8.190 nan 0.000 0.484 85 L N 3.137 124.388 121.223 0.046 0.000 2.262 85 L HA 0.521 4.864 4.340 0.004 0.000 0.197 85 L C 1.113 178.066 176.870 0.139 0.000 1.073 85 L CA 1.170 56.131 54.840 0.200 0.000 0.800 85 L CB -0.091 42.145 42.059 0.295 0.000 0.987 85 L HN 0.872 nan 8.230 nan 0.000 0.470 86 G N -1.397 107.417 108.800 0.023 0.000 2.325 86 G HA2 0.294 4.257 3.960 0.004 0.000 0.295 86 G HA3 0.294 4.257 3.960 0.004 0.000 0.295 86 G C -1.486 173.387 174.900 -0.043 0.000 1.274 86 G CA -0.501 44.580 45.100 -0.031 0.000 0.857 86 G HN -0.192 nan 8.290 nan 0.000 0.499 87 T N 1.037 115.559 114.554 -0.053 0.000 2.824 87 T HA 0.593 4.945 4.350 0.004 0.000 0.282 87 T C 0.022 174.712 174.700 -0.017 0.000 0.993 87 T CA -0.285 61.802 62.100 -0.021 0.000 0.967 87 T CB 1.512 70.351 68.868 -0.049 0.000 0.960 87 T HN 0.631 nan 8.240 nan 0.000 0.441 88 T N 2.858 117.456 114.554 0.073 0.000 2.905 88 T HA 0.133 4.485 4.350 0.004 0.000 0.299 88 T C 1.167 175.847 174.700 -0.035 0.000 1.024 88 T CA 0.031 62.147 62.100 0.027 0.000 1.151 88 T CB 0.175 69.130 68.868 0.144 0.000 0.987 88 T HN 0.740 nan 8.240 nan 0.000 0.535 89 S N 1.099 116.735 115.700 -0.107 0.000 2.846 89 S HA 0.552 5.024 4.470 0.004 0.000 0.249 89 S C 0.383 174.874 174.600 -0.183 0.000 1.028 89 S CA -0.278 57.859 58.200 -0.105 0.000 1.043 89 S CB 0.620 63.765 63.200 -0.092 0.000 0.990 89 S HN 1.054 nan 8.310 nan 0.000 0.564 90 G N 0.049 108.732 108.800 -0.196 0.000 2.633 90 G HA2 0.530 4.492 3.960 0.004 0.000 0.299 90 G HA3 0.530 4.492 3.960 0.004 0.000 0.299 90 G C -1.335 173.603 174.900 0.063 0.000 1.501 90 G CA -0.130 44.901 45.100 -0.115 0.000 0.887 90 G HN 0.384 nan 8.290 nan 0.000 0.561 100 N N -1.012 117.559 118.700 -0.215 0.000 1.823 100 N HA -0.149 4.593 4.740 0.004 0.000 0.214 100 N C 0.280 175.835 175.510 0.076 0.000 0.706 100 N CA 2.158 55.248 53.050 0.067 0.000 4.239 100 N CB -1.447 37.106 38.487 0.110 0.000 0.705 100 N HN 0.657 nan 8.380 nan 0.000 0.239 101 N N 0.745 119.446 118.700 0.002 0.000 2.563 101 N HA 0.477 5.219 4.740 0.004 0.000 0.288 101 N C -1.111 174.469 175.510 0.116 0.000 1.246 101 N CA -0.505 52.559 53.050 0.023 0.000 0.946 101 N CB 1.137 39.506 38.487 -0.198 0.000 1.213 101 N HN 0.129 nan 8.380 nan 0.000 0.578 102 D N 0.375 120.882 120.400 0.178 0.000 2.517 102 D HA 0.198 4.840 4.640 0.004 0.000 0.263 102 D C -1.826 174.617 176.300 0.239 0.000 1.233 102 D CA -0.234 53.949 54.000 0.305 0.000 0.849 102 D CB 0.002 41.061 40.800 0.431 0.000 1.261 102 D HN 0.505 nan 8.370 nan 0.000 0.516 103 Y N -0.550 119.866 120.300 0.194 0.000 2.597 103 Y HA 0.871 5.423 4.550 0.004 0.000 0.340 103 Y C -0.296 175.719 175.900 0.191 0.000 1.097 103 Y CA -1.295 56.899 58.100 0.157 0.000 1.037 103 Y CB 1.209 39.757 38.460 0.147 0.000 1.305 103 Y HN 0.117 nan 8.280 nan 0.000 0.463 104 G N 0.950 110.003 108.800 0.421 0.000 2.649 104 G HA2 0.638 4.600 3.960 0.004 0.000 0.290 104 G HA3 0.638 4.600 3.960 0.004 0.000 0.290 104 G C -2.420 172.547 174.900 0.112 0.000 1.426 104 G CA -0.940 44.340 45.100 0.300 0.000 0.794 104 G HN 1.024 nan 8.290 nan 0.000 0.483 105 I N -0.192 120.276 120.570 -0.170 0.000 2.722 105 I HA 0.638 4.810 4.170 0.004 0.000 0.295 105 I C -1.320 174.535 176.117 -0.437 0.000 1.161 105 I CA -0.981 60.098 61.300 -0.369 0.000 1.032 105 I CB 2.304 39.920 38.000 -0.640 0.000 1.244 105 I HN 0.347 nan 8.210 nan 0.000 0.421 106 V N 7.060 126.576 119.914 -0.663 0.000 2.487 106 V HA 0.495 4.617 4.120 0.004 0.000 0.298 106 V C -0.143 175.625 176.094 -0.542 0.000 1.028 106 V CA -0.654 61.197 62.300 -0.747 0.000 0.860 106 V CB 1.726 32.630 31.823 -1.531 0.000 0.991 106 V HN 0.692 nan 8.190 nan 0.000 0.427 107 R N 3.265 123.637 120.500 -0.213 0.000 2.297 107 R HA 0.395 4.737 4.340 0.004 0.000 0.308 107 R C -1.050 175.169 176.300 -0.135 0.000 1.029 107 R CA -0.507 55.527 56.100 -0.110 0.000 0.929 107 R CB 0.556 30.834 30.300 -0.037 0.000 1.046 107 R HN 0.640 nan 8.270 nan 0.000 0.461 108 Y N 2.140 122.391 120.300 -0.082 0.000 2.620 108 Y HA -0.067 4.485 4.550 0.004 0.000 0.330 108 Y C 1.684 177.561 175.900 -0.037 0.000 1.186 108 Y CA 0.928 59.028 58.100 0.000 0.000 1.467 108 Y CB 1.254 39.751 38.460 0.060 0.000 1.262 108 Y HN 0.718 nan 8.280 nan 0.000 0.550 109 T N -2.043 112.598 114.554 0.144 0.000 2.985 109 T HA 0.066 4.418 4.350 0.004 0.000 0.254 109 T C 0.369 175.110 174.700 0.068 0.000 1.021 109 T CA -0.344 61.794 62.100 0.063 0.000 0.957 109 T CB 0.032 68.907 68.868 0.011 0.000 1.047 109 T HN 0.434 nan 8.240 nan 0.000 0.511 110 N N 3.003 121.775 118.700 0.121 0.000 2.415 110 N HA 0.119 4.862 4.740 0.004 0.000 0.246 110 N C 1.217 176.731 175.510 0.008 0.000 1.078 110 N CA 0.326 53.421 53.050 0.076 0.000 0.942 110 N CB 1.590 40.150 38.487 0.121 0.000 1.140 110 N HN 0.451 nan 8.380 nan 0.000 0.501 111 T N -0.788 113.750 114.554 -0.026 0.000 3.043 111 T HA -0.086 4.266 4.350 0.004 0.000 0.263 111 T C 1.476 176.108 174.700 -0.113 0.000 1.094 111 T CA 1.425 63.478 62.100 -0.078 0.000 1.127 111 T CB -0.235 68.600 68.868 -0.055 0.000 0.905 111 T HN 0.486 nan 8.240 nan 0.000 0.490 112 T N -0.706 113.803 114.554 -0.075 0.000 3.015 112 T HA 0.382 4.734 4.350 0.004 0.000 0.250 112 T C 0.848 175.499 174.700 -0.082 0.000 1.057 112 T CA -0.554 61.500 62.100 -0.076 0.000 1.066 112 T CB -0.468 68.375 68.868 -0.041 0.000 0.959 112 T HN 0.469 nan 8.240 nan 0.000 0.488 113 I N 3.554 124.083 120.570 -0.069 0.000 2.752 113 I HA 0.182 4.355 4.170 0.004 0.000 0.287 113 I C -2.338 173.708 176.117 -0.117 0.000 1.188 113 I CA -2.278 58.991 61.300 -0.053 0.000 1.427 113 I CB 0.981 38.987 38.000 0.009 0.000 1.365 113 I HN 0.033 nan 8.210 nan 0.000 0.585 114 P HA 0.104 nan 4.420 nan 0.000 0.268 114 P C -1.565 175.678 177.300 -0.094 0.000 1.205 114 P CA 0.071 63.118 63.100 -0.088 0.000 0.771 114 P CB 0.316 31.993 31.700 -0.039 0.000 0.858 115 K N 1.804 122.141 120.400 -0.106 0.000 2.682 115 K HA 0.229 4.551 4.320 0.004 0.000 0.189 115 K C -0.606 176.079 176.600 0.142 0.000 1.062 115 K CA -0.526 55.742 56.287 -0.033 0.000 0.997 115 K CB 0.455 32.829 32.500 -0.210 0.000 1.405 115 K HN 0.399 nan 8.250 nan 0.000 0.588 116 D N 0.093 120.539 120.400 0.077 0.000 2.423 116 D HA 0.043 4.686 4.640 0.004 0.000 0.238 116 D C 1.041 177.370 176.300 0.049 0.000 1.142 116 D CA 0.366 54.417 54.000 0.085 0.000 0.884 116 D CB 0.924 41.736 40.800 0.021 0.000 1.199 116 D HN 0.485 nan 8.370 nan 0.000 0.438 117 G N 1.358 110.218 108.800 0.100 0.000 3.233 117 G HA2 0.141 4.103 3.960 0.004 0.000 0.234 117 G HA3 0.141 4.103 3.960 0.004 0.000 0.234 117 G C 0.227 175.104 174.900 -0.038 0.000 1.137 117 G CA 0.279 45.372 45.100 -0.012 0.000 0.763 117 G HN 0.585 nan 8.290 nan 0.000 0.549 118 T N -2.413 112.116 114.554 -0.042 0.000 2.940 118 T HA 0.643 4.995 4.350 0.004 0.000 0.288 118 T C -0.894 173.727 174.700 -0.130 0.000 1.033 118 T CA -0.780 61.277 62.100 -0.072 0.000 1.033 118 T CB 2.616 71.459 68.868 -0.041 0.000 1.079 118 T HN -0.069 nan 8.240 nan 0.000 0.496 119 V N 2.554 122.334 119.914 -0.223 0.000 2.350 119 V HA 0.672 4.794 4.120 0.004 0.000 0.285 119 V C 1.239 177.207 176.094 -0.210 0.000 1.014 119 V CA 0.378 62.497 62.300 -0.303 0.000 0.831 119 V CB 0.039 31.521 31.823 -0.567 0.000 1.000 119 V HN 1.553 nan 8.190 nan 0.000 0.433 120 G N 4.944 113.689 108.800 -0.090 0.000 2.566 120 G HA2 -0.177 3.785 3.960 0.004 0.000 0.280 120 G HA3 -0.177 3.785 3.960 0.004 0.000 0.280 120 G C 0.928 175.805 174.900 -0.038 0.000 1.225 120 G CA 0.248 45.330 45.100 -0.029 0.000 0.966 120 G HN 1.433 nan 8.290 nan 0.000 0.560 121 G N -0.161 108.631 108.800 -0.012 0.000 3.026 121 G HA2 0.368 4.330 3.960 0.004 0.000 0.208 121 G HA3 0.368 4.330 3.960 0.004 0.000 0.208 121 G C 0.712 175.601 174.900 -0.019 0.000 1.169 121 G CA 1.383 46.476 45.100 -0.011 0.000 0.788 121 G HN 0.768 nan 8.290 nan 0.000 0.533 122 Q N 1.408 121.176 119.800 -0.054 0.000 2.296 122 Q HA 0.309 4.651 4.340 0.004 0.000 0.257 122 Q C -1.283 174.669 176.000 -0.081 0.000 0.942 122 Q CA -0.551 55.219 55.803 -0.055 0.000 0.939 122 Q CB 0.820 29.518 28.738 -0.066 0.000 1.198 122 Q HN 0.054 nan 8.270 nan 0.000 0.429 123 D N 4.661 125.044 120.400 -0.028 0.000 2.359 123 D HA 0.144 4.787 4.640 0.004 0.000 0.250 123 D C -0.377 175.917 176.300 -0.009 0.000 1.264 123 D CA 0.021 54.013 54.000 -0.013 0.000 0.911 123 D CB 0.347 41.156 40.800 0.015 0.000 1.056 123 D HN 0.453 nan 8.370 nan 0.000 0.499 124 I N 2.917 123.471 120.570 -0.025 0.000 2.291 124 I HA 0.083 4.255 4.170 0.004 0.000 0.292 124 I C 1.435 177.537 176.117 -0.025 0.000 1.064 124 I CA 0.043 61.322 61.300 -0.035 0.000 1.269 124 I CB 0.366 38.344 38.000 -0.037 0.000 1.418 124 I HN 0.358 nan 8.210 nan 0.000 0.485 125 T N 0.545 115.087 114.554 -0.019 0.000 3.003 125 T HA 0.213 4.565 4.350 0.004 0.000 0.261 125 T C 0.582 175.268 174.700 -0.023 0.000 1.003 125 T CA -0.034 62.069 62.100 0.004 0.000 0.917 125 T CB 0.291 69.171 68.868 0.020 0.000 1.084 125 T HN 0.555 nan 8.240 nan 0.000 0.522 126 S N 0.122 115.787 115.700 -0.059 0.000 2.705 126 S HA 0.866 5.338 4.470 0.004 0.000 0.280 126 S C -1.253 173.275 174.600 -0.120 0.000 1.174 126 S CA -0.698 57.460 58.200 -0.070 0.000 0.823 126 S CB 1.439 64.614 63.200 -0.042 0.000 1.162 126 S HN 0.750 nan 8.310 nan 0.000 0.487 127 A N -0.021 122.732 122.820 -0.113 0.000 2.356 127 A HA 1.018 5.341 4.320 0.004 0.000 0.323 127 A C -0.179 177.360 177.584 -0.076 0.000 1.119 127 A CA -0.504 51.456 52.037 -0.128 0.000 0.790 127 A CB 1.220 20.131 19.000 -0.149 0.000 1.273 127 A HN 1.992 nan 8.150 nan 0.000 0.452 128 A N 1.190 123.974 122.820 -0.061 0.000 2.566 128 A HA 0.749 5.071 4.320 0.004 0.000 0.292 128 A C -0.903 176.667 177.584 -0.023 0.000 1.112 128 A CA -0.836 51.180 52.037 -0.036 0.000 0.707 128 A CB 0.950 19.935 19.000 -0.025 0.000 1.302 128 A HN 0.724 nan 8.150 nan 0.000 0.409 129 N N 0.651 119.344 118.700 -0.013 0.000 2.530 129 N HA 0.530 5.272 4.740 0.004 0.000 0.277 129 N C 0.264 175.775 175.510 0.002 0.000 1.168 129 N CA 0.378 53.428 53.050 0.001 0.000 0.979 129 N CB 1.448 39.938 38.487 0.006 0.000 1.141 129 N HN 0.889 nan 8.380 nan 0.000 0.459 130 A N 0.855 123.682 122.820 0.011 0.000 2.425 130 A HA 0.432 4.755 4.320 0.004 0.000 0.242 130 A C 0.426 178.016 177.584 0.009 0.000 1.077 130 A CA -0.013 52.028 52.037 0.006 0.000 0.781 130 A CB -0.150 18.860 19.000 0.017 0.000 1.020 130 A HN 0.701 nan 8.150 nan 0.000 0.494 131 T N -1.273 113.281 114.554 0.001 0.000 2.900 131 T HA 0.539 4.891 4.350 0.004 0.000 0.295 131 T C -0.439 174.262 174.700 0.001 0.000 1.044 131 T CA -0.770 61.332 62.100 0.003 0.000 0.995 131 T CB 0.962 69.830 68.868 -0.000 0.000 1.072 131 T HN 0.637 nan 8.240 nan 0.000 0.473 132 V N 2.613 122.531 119.914 0.006 0.000 2.557 132 V HA 0.415 4.537 4.120 0.004 0.000 0.301 132 V C 1.807 177.899 176.094 -0.004 0.000 1.026 132 V CA 1.640 63.943 62.300 0.004 0.000 1.137 132 V CB -0.040 31.789 31.823 0.009 0.000 0.917 132 V HN 1.554 nan 8.190 nan 0.000 0.484 133 G N 4.012 112.806 108.800 -0.010 0.000 2.217 133 G HA2 -0.290 3.672 3.960 0.004 0.000 0.246 133 G HA3 -0.290 3.672 3.960 0.004 0.000 0.246 133 G C 0.314 175.200 174.900 -0.022 0.000 0.990 133 G CA 0.251 45.342 45.100 -0.015 0.000 0.627 133 G HN 0.711 nan 8.290 nan 0.000 0.522 134 M N 1.780 121.364 119.600 -0.026 0.000 2.248 134 M HA 0.534 5.016 4.480 0.004 0.000 0.345 134 M C 0.833 177.101 176.300 -0.053 0.000 1.243 134 M CA 0.478 55.757 55.300 -0.035 0.000 1.090 134 M CB 0.574 33.152 32.600 -0.036 0.000 1.683 134 M HN 0.803 nan 8.290 nan 0.000 0.450 135 A N 5.533 128.320 122.820 -0.054 0.000 2.362 135 A HA 0.575 4.897 4.320 0.004 0.000 0.276 135 A C -0.647 176.871 177.584 -0.110 0.000 1.153 135 A CA -0.548 51.447 52.037 -0.072 0.000 0.813 135 A CB 0.006 18.971 19.000 -0.057 0.000 1.081 135 A HN 0.920 nan 8.150 nan 0.000 0.507 136 V N 0.108 119.931 119.914 -0.151 0.000 2.925 136 V HA 0.891 5.013 4.120 0.004 0.000 0.311 136 V C -0.340 175.577 176.094 -0.295 0.000 1.104 136 V CA -0.527 61.632 62.300 -0.236 0.000 0.954 136 V CB 1.667 33.334 31.823 -0.261 0.000 1.022 136 V HN 0.732 nan 8.190 nan 0.000 0.427 137 T N 3.281 117.534 114.554 -0.500 0.000 2.861 137 T HA 0.629 4.981 4.350 0.004 0.000 0.287 137 T C -0.558 173.843 174.700 -0.497 0.000 1.003 137 T CA -0.515 61.263 62.100 -0.537 0.000 0.977 137 T CB 1.743 70.162 68.868 -0.749 0.000 0.996 137 T HN 0.961 nan 8.240 nan 0.000 0.448 138 R N 1.917 122.317 120.500 -0.166 0.000 2.664 138 R HA 0.682 5.025 4.340 0.004 0.000 0.286 138 R C -0.764 175.607 176.300 0.118 0.000 0.967 138 R CA -0.847 55.270 56.100 0.028 0.000 0.933 138 R CB 1.359 31.770 30.300 0.184 0.000 1.146 138 R HN 0.575 nan 8.270 nan 0.000 0.468 139 R N 1.715 122.307 120.500 0.152 0.000 2.686 139 R HA 0.595 4.937 4.340 0.004 0.000 0.286 139 R C -1.296 175.043 176.300 0.064 0.000 0.969 139 R CA -0.555 55.612 56.100 0.113 0.000 0.898 139 R CB 2.162 32.523 30.300 0.101 0.000 1.183 139 R HN 0.836 nan 8.270 nan 0.000 0.456 140 G N -0.346 108.489 108.800 0.059 0.000 2.682 140 G HA2 0.200 4.163 3.960 0.004 0.000 0.290 140 G HA3 0.200 4.163 3.960 0.004 0.000 0.290 140 G C -0.112 174.791 174.900 0.006 0.000 1.425 140 G CA -0.263 44.845 45.100 0.014 0.000 0.807 140 G HN 0.564 nan 8.290 nan 0.000 0.482 141 S N -1.544 114.139 115.700 -0.027 0.000 2.528 141 S HA 0.048 4.521 4.470 0.004 0.000 0.219 141 S C 1.668 176.265 174.600 -0.005 0.000 0.985 141 S CA 1.569 59.752 58.200 -0.029 0.000 0.914 141 S CB 0.155 63.307 63.200 -0.079 0.000 0.776 141 S HN 0.425 nan 8.310 nan 0.000 0.526 142 T N 2.404 116.959 114.554 0.002 0.000 2.901 142 T HA 0.113 4.465 4.350 0.004 0.000 0.252 142 T C 1.174 175.897 174.700 0.038 0.000 1.035 142 T CA 1.378 63.487 62.100 0.014 0.000 1.142 142 T CB -0.256 68.613 68.868 0.002 0.000 0.869 142 T HN 0.783 nan 8.240 nan 0.000 0.442 157 T N 1.752 116.282 114.554 -0.040 0.000 2.749 157 T HA 0.713 5.065 4.350 0.004 0.000 0.287 157 T C -1.017 173.464 174.700 -0.365 0.000 0.970 157 T CA -0.175 61.880 62.100 -0.075 0.000 0.980 157 T CB 0.637 69.478 68.868 -0.046 0.000 0.924 157 T HN 0.450 nan 8.240 nan 0.000 0.456 158 H N 1.024 120.097 119.070 0.004 0.000 2.930 158 H HA 0.573 5.133 4.556 0.008 0.000 0.371 158 H C -0.416 174.886 175.328 -0.044 0.000 1.169 158 H CA -0.695 55.348 56.048 -0.008 0.000 1.157 158 H CB 2.295 32.064 29.762 0.012 0.000 1.789 158 H HN 0.703 nan 8.280 nan 0.000 0.547 159 S N 0.989 116.714 115.700 0.041 0.000 2.638 159 S HA 0.934 5.406 4.470 0.004 0.000 0.302 159 S C 0.208 174.800 174.600 -0.013 0.000 1.096 159 S CA -0.163 58.017 58.200 -0.035 0.000 0.953 159 S CB 3.029 66.185 63.200 -0.074 0.000 1.107 159 S HN 0.966 nan 8.310 nan 0.000 0.503 160 G N 0.305 109.075 108.800 -0.049 0.000 2.393 160 G HA2 0.544 4.506 3.960 0.004 0.000 0.264 160 G HA3 0.544 4.506 3.960 0.004 0.000 0.264 160 G C -1.487 173.378 174.900 -0.058 0.000 1.221 160 G CA -0.556 44.522 45.100 -0.036 0.000 0.912 160 G HN 0.950 nan 8.290 nan 0.000 0.483 161 S N -1.151 114.520 115.700 -0.047 0.000 2.566 161 S HA 0.637 5.109 4.470 0.004 0.000 0.298 161 S C -0.178 174.392 174.600 -0.050 0.000 1.083 161 S CA -0.483 57.688 58.200 -0.050 0.000 0.978 161 S CB 1.942 65.122 63.200 -0.033 0.000 1.073 161 S HN 0.764 nan 8.310 nan 0.000 0.491 162 V N 2.973 122.857 119.914 -0.050 0.000 2.485 162 V HA 0.143 4.265 4.120 0.004 0.000 0.287 162 V C 1.487 177.571 176.094 -0.017 0.000 1.022 162 V CA 0.628 62.909 62.300 -0.032 0.000 1.067 162 V CB 0.422 32.229 31.823 -0.027 0.000 0.967 162 V HN 1.176 nan 8.190 nan 0.000 0.479 163 T N 0.975 115.521 114.554 -0.014 0.000 2.971 163 T HA 0.628 4.980 4.350 0.004 0.000 0.252 163 T C 0.330 175.036 174.700 0.010 0.000 1.022 163 T CA 0.463 62.557 62.100 -0.009 0.000 0.980 163 T CB 0.568 69.421 68.868 -0.025 0.000 1.044 163 T HN 1.075 nan 8.240 nan 0.000 0.501 164 A N 0.547 123.384 122.820 0.028 0.000 2.608 164 A HA 0.721 5.043 4.320 0.004 0.000 0.292 164 A C -1.805 175.828 177.584 0.082 0.000 1.066 164 A CA -0.980 51.091 52.037 0.057 0.000 0.676 164 A CB 0.871 19.918 19.000 0.079 0.000 1.277 164 A HN 0.309 nan 8.150 nan 0.000 0.413 165 L N 0.524 121.796 121.223 0.081 0.000 2.301 165 L HA 0.591 4.934 4.340 0.004 0.000 0.264 165 L C 0.692 177.623 176.870 0.102 0.000 1.016 165 L CA -0.847 54.049 54.840 0.093 0.000 0.821 165 L CB 1.563 43.662 42.059 0.066 0.000 1.346 165 L HN 0.994 nan 8.230 nan 0.000 0.429 166 N N 0.761 119.528 118.700 0.112 0.000 2.735 166 N HA -0.180 4.563 4.740 0.004 0.000 0.248 166 N C -0.504 175.072 175.510 0.110 0.000 1.083 166 N CA 0.769 53.883 53.050 0.107 0.000 0.703 166 N CB -0.425 38.109 38.487 0.078 0.000 1.005 166 N HN 0.814 nan 8.380 nan 0.000 0.550 167 A N -0.312 122.591 122.820 0.138 0.000 2.388 167 A HA 0.537 4.859 4.320 0.004 0.000 0.257 167 A C 0.549 178.133 177.584 -0.000 0.000 1.095 167 A CA 0.462 52.565 52.037 0.110 0.000 0.791 167 A CB 0.516 19.677 19.000 0.269 0.000 1.029 167 A HN 0.336 nan 8.150 nan 0.000 0.489 168 T N 1.676 116.190 114.554 -0.066 0.000 2.795 168 T HA 0.520 4.872 4.350 0.004 0.000 0.282 168 T C -0.526 173.940 174.700 -0.390 0.000 0.980 168 T CA -0.233 61.759 62.100 -0.181 0.000 1.012 168 T CB 1.057 69.894 68.868 -0.052 0.000 0.936 168 T HN 0.437 nan 8.240 nan 0.000 0.457 169 V N 4.274 123.836 119.914 -0.587 0.000 2.483 169 V HA 0.426 4.548 4.120 0.004 0.000 0.297 169 V C -0.165 175.453 176.094 -0.794 0.000 1.027 169 V CA -1.070 60.737 62.300 -0.821 0.000 0.855 169 V CB 1.685 32.828 31.823 -1.132 0.000 0.995 169 V HN 0.739 nan 8.190 nan 0.000 0.424 170 N N 3.089 121.430 118.700 -0.598 0.000 2.426 170 N HA 0.296 5.039 4.740 0.004 0.000 0.257 170 N C -0.134 175.141 175.510 -0.391 0.000 1.002 170 N CA -0.257 52.534 53.050 -0.431 0.000 0.942 170 N CB 0.969 39.308 38.487 -0.247 0.000 1.112 170 N HN 0.548 nan 8.380 nan 0.000 0.499 171 Y N 2.005 122.229 120.300 -0.127 0.000 2.466 171 Y HA 0.306 4.858 4.550 0.004 0.000 0.272 171 Y C 1.630 177.496 175.900 -0.057 0.000 1.169 171 Y CA 0.392 58.445 58.100 -0.079 0.000 1.285 171 Y CB -0.244 38.196 38.460 -0.033 0.000 1.078 171 Y HN 0.703 nan 8.280 nan 0.000 0.523 172 G N -0.904 107.921 108.800 0.043 0.000 2.699 172 G HA2 0.224 4.187 3.960 0.004 0.000 0.686 172 G HA3 0.224 4.187 3.960 0.004 0.000 0.686 172 G C 0.605 175.522 174.900 0.029 0.000 1.301 172 G CA -0.421 44.693 45.100 0.024 0.000 0.816 172 G HN 0.958 nan 8.290 nan 0.000 0.595 173 G N -1.081 107.726 108.800 0.012 0.000 2.168 173 G HA2 0.350 4.312 3.960 0.004 0.000 0.257 173 G HA3 0.350 4.312 3.960 0.004 0.000 0.257 173 G C 1.897 176.797 174.900 0.001 0.000 0.997 173 G CA 1.144 46.252 45.100 0.012 0.000 0.708 173 G HN 3.173 nan 8.290 nan 0.000 0.520 174 G N -1.355 107.434 108.800 -0.018 0.000 2.194 174 G HA2 -0.212 3.750 3.960 0.004 0.000 0.236 174 G HA3 -0.212 3.750 3.960 0.004 0.000 0.236 174 G C -0.049 174.803 174.900 -0.080 0.000 0.987 174 G CA 0.523 45.600 45.100 -0.039 0.000 0.635 174 G HN 0.828 nan 8.290 nan 0.000 0.520 175 D N 1.326 121.685 120.400 -0.069 0.000 2.468 175 D HA 0.496 5.138 4.640 0.004 0.000 0.218 175 D C 0.197 176.400 176.300 -0.163 0.000 1.155 175 D CA 0.106 54.017 54.000 -0.148 0.000 0.924 175 D CB 1.330 42.140 40.800 0.016 0.000 1.029 175 D HN 0.207 nan 8.370 nan 0.000 0.515 176 V N 2.131 121.870 119.914 -0.292 0.000 2.513 176 V HA 0.440 4.563 4.120 0.004 0.000 0.299 176 V C 0.397 176.101 176.094 -0.650 0.000 1.035 176 V CA -0.836 61.187 62.300 -0.460 0.000 0.889 176 V CB 2.192 33.762 31.823 -0.421 0.000 0.988 176 V HN 0.106 nan 8.190 nan 0.000 0.440 177 V N 4.557 124.057 119.914 -0.691 0.000 2.628 177 V HA 0.587 4.710 4.120 0.004 0.000 0.306 177 V C -0.980 174.678 176.094 -0.727 0.000 1.045 177 V CA -0.735 61.240 62.300 -0.541 0.000 0.905 177 V CB 1.739 33.478 31.823 -0.139 0.000 0.997 177 V HN 0.765 nan 8.190 nan 0.000 0.436 178 Y N 0.458 120.730 120.300 -0.046 0.000 2.621 178 Y HA 0.702 5.255 4.550 0.004 0.000 0.334 178 Y C 1.236 177.149 175.900 0.022 0.000 1.074 178 Y CA -0.207 57.875 58.100 -0.030 0.000 1.149 178 Y CB 1.583 40.025 38.460 -0.030 0.000 1.302 178 Y HN 0.828 nan 8.280 nan 0.000 0.501 179 G N 0.538 109.455 108.800 0.195 0.000 2.153 179 G HA2 -0.252 3.711 3.960 0.004 0.000 0.252 179 G HA3 -0.252 3.711 3.960 0.004 0.000 0.252 179 G C -0.205 174.789 174.900 0.157 0.000 0.994 179 G CA -0.090 45.105 45.100 0.158 0.000 0.698 179 G HN 0.392 nan 8.290 nan 0.000 0.521 180 M N -0.059 119.636 119.600 0.157 0.000 2.288 180 M HA 0.490 4.972 4.480 0.004 0.000 0.334 180 M C 0.803 177.266 176.300 0.272 0.000 1.150 180 M CA -0.304 55.130 55.300 0.225 0.000 1.118 180 M CB 1.015 33.748 32.600 0.221 0.000 1.501 180 M HN 0.051 nan 8.290 nan 0.000 0.462 181 I N 1.924 122.679 120.570 0.308 0.000 2.371 181 I HA 0.258 4.430 4.170 0.004 0.000 0.290 181 I C 0.409 176.712 176.117 0.309 0.000 1.028 181 I CA -0.158 61.304 61.300 0.270 0.000 1.345 181 I CB 0.525 38.666 38.000 0.235 0.000 1.407 181 I HN 0.616 nan 8.210 nan 0.000 0.501 182 R N 4.787 125.388 120.500 0.169 0.000 2.428 182 R HA 0.630 4.972 4.340 0.004 0.000 0.294 182 R C -0.548 175.713 176.300 -0.065 0.000 1.000 182 R CA -0.276 55.761 56.100 -0.106 0.000 0.960 182 R CB 1.419 31.667 30.300 -0.087 0.000 1.076 182 R HN 0.828 nan 8.270 nan 0.000 0.475 183 T N 0.274 114.755 114.554 -0.121 0.000 2.864 183 T HA 0.354 4.706 4.350 0.004 0.000 0.299 183 T C -0.631 174.024 174.700 -0.074 0.000 1.166 183 T CA -1.139 60.941 62.100 -0.034 0.000 1.007 183 T CB 1.422 70.343 68.868 0.089 0.000 1.219 183 T HN 0.706 nan 8.240 nan 0.000 0.506 191 c N 2.562 121.156 118.600 -0.011 0.000 2.470 191 c HA 0.806 5.378 4.570 0.004 0.000 0.350 191 c C -2.322 171.719 174.090 -0.081 0.000 1.341 191 c CA -1.613 54.671 56.329 -0.075 0.000 2.440 191 c CB 0.452 42.871 42.510 -0.152 0.000 2.295 191 c HN 0.689 nan 8.230 nan 0.000 0.645 192 P HA 0.434 nan 4.420 nan 0.000 0.281 192 P C 0.837 178.130 177.300 -0.013 0.000 1.252 192 P CA 1.900 64.989 63.100 -0.019 0.000 0.778 192 P CB 0.810 32.499 31.700 -0.019 0.000 0.895 193 G N 3.069 111.862 108.800 -0.012 0.000 2.232 193 G HA2 -0.219 3.743 3.960 0.004 0.000 0.226 193 G HA3 -0.219 3.743 3.960 0.004 0.000 0.226 193 G C 0.906 175.783 174.900 -0.038 0.000 0.996 193 G CA -0.050 45.036 45.100 -0.024 0.000 0.626 193 G HN 0.448 nan 8.290 nan 0.000 0.509 194 D N 1.265 121.650 120.400 -0.025 0.000 2.317 194 D HA 0.150 4.792 4.640 0.004 0.000 0.211 194 D C 1.486 177.767 176.300 -0.033 0.000 0.966 194 D CA 0.897 54.884 54.000 -0.022 0.000 0.876 194 D CB -0.040 40.758 40.800 -0.004 0.000 0.927 194 D HN 0.408 nan 8.370 nan 0.000 0.519 195 S N -0.716 114.963 115.700 -0.034 0.000 2.558 195 S HA 0.296 4.768 4.470 0.004 0.000 0.291 195 S C 1.574 176.103 174.600 -0.119 0.000 1.306 195 S CA 0.708 58.873 58.200 -0.057 0.000 1.056 195 S CB 1.027 64.213 63.200 -0.023 0.000 0.836 195 S HN 0.457 nan 8.310 nan 0.000 0.504 196 G N 1.971 110.707 108.800 -0.106 0.000 2.241 196 G HA2 -0.184 3.779 3.960 0.004 0.000 0.244 196 G HA3 -0.184 3.779 3.960 0.004 0.000 0.244 196 G C 0.423 175.278 174.900 -0.075 0.000 0.998 196 G CA -0.096 44.942 45.100 -0.103 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.519 197 G N 0.987 109.752 108.800 -0.059 0.000 2.606 197 G HA2 0.574 4.537 3.960 0.004 0.000 0.252 197 G HA3 0.574 4.537 3.960 0.004 0.000 0.252 197 G C -1.835 173.018 174.900 -0.078 0.000 1.206 197 G CA -0.226 44.818 45.100 -0.093 0.000 0.861 197 G HN 0.338 nan 8.290 nan 0.000 0.561 198 P HA 0.247 nan 4.420 nan 0.000 0.278 198 P C -0.901 176.428 177.300 0.048 0.000 1.238 198 P CA -0.473 62.384 63.100 -0.406 0.000 0.794 198 P CB 1.771 32.934 31.700 -0.894 0.000 0.955 199 L N 5.168 126.480 121.223 0.148 0.000 2.325 199 L HA 0.511 4.853 4.340 0.004 0.000 0.281 199 L C -0.852 176.144 176.870 0.210 0.000 1.004 199 L CA -0.732 54.084 54.840 -0.041 0.000 0.823 199 L CB 0.613 42.340 42.059 -0.554 0.000 1.236 199 L HN 0.377 nan 8.230 nan 0.000 0.415 200 Y N 1.741 122.059 120.300 0.029 0.000 2.638 200 Y HA 0.849 5.402 4.550 0.005 0.000 0.339 200 Y C -0.835 175.065 175.900 -0.000 0.000 1.084 200 Y CA -1.369 56.779 58.100 0.080 0.000 1.068 200 Y CB 1.779 40.345 38.460 0.176 0.000 1.294 200 Y HN 0.464 nan 8.280 nan 0.000 0.480 201 S N 1.574 117.352 115.700 0.130 0.000 2.680 201 S HA 0.597 5.069 4.470 0.004 0.000 0.262 201 S C -0.215 174.447 174.600 0.103 0.000 1.138 201 S CA 0.125 58.339 58.200 0.024 0.000 1.072 201 S CB -0.110 63.075 63.200 -0.025 0.000 1.097 201 S HN 2.080 nan 8.310 nan 0.000 0.468 208 R N 1.714 122.243 120.500 0.048 0.000 2.295 208 R HA 0.817 5.159 4.340 0.004 0.000 0.324 208 R C 0.140 176.447 176.300 0.012 0.000 0.968 208 R CA -0.356 55.744 56.100 -0.000 0.000 0.837 208 R CB 1.520 31.820 30.300 0.000 0.000 1.133 208 R HN 0.400 nan 8.270 nan 0.000 0.450 209 A N 4.181 126.910 122.820 -0.152 0.000 2.488 209 A HA 0.168 4.490 4.320 0.004 0.000 0.249 209 A C 0.780 178.294 177.584 -0.115 0.000 1.083 209 A CA -0.116 51.738 52.037 -0.305 0.000 0.768 209 A CB 0.113 18.498 19.000 -1.025 0.000 1.017 209 A HN 0.731 nan 8.150 nan 0.000 0.496 210 I N 1.281 121.882 120.570 0.052 0.000 3.812 210 I HA 0.258 4.430 4.170 0.004 0.000 0.292 210 I C 1.161 177.337 176.117 0.099 0.000 1.206 210 I CA 1.269 62.589 61.300 0.035 0.000 1.370 210 I CB -0.656 37.341 38.000 -0.005 0.000 1.328 210 I HN 0.707 nan 8.210 nan 0.000 0.453 211 G N 1.304 110.234 108.800 0.216 0.000 2.645 211 G HA2 0.681 4.643 3.960 0.004 0.000 0.292 211 G HA3 0.681 4.643 3.960 0.004 0.000 0.292 211 G C -1.842 173.317 174.900 0.431 0.000 1.415 211 G CA -0.433 44.838 45.100 0.286 0.000 0.785 211 G HN -0.047 nan 8.290 nan 0.000 0.483 212 L N 0.746 122.239 121.223 0.449 0.000 2.381 212 L HA 0.418 4.760 4.340 0.004 0.000 0.274 212 L C 0.142 177.245 176.870 0.388 0.000 0.988 212 L CA -0.815 54.248 54.840 0.370 0.000 0.824 212 L CB 2.402 44.625 42.059 0.272 0.000 1.263 212 L HN 0.485 nan 8.230 nan 0.000 0.410 213 T N 0.750 115.482 114.554 0.296 0.000 2.829 213 T HA -0.013 4.339 4.350 0.004 0.000 0.293 213 T C 0.850 175.524 174.700 -0.044 0.000 0.970 213 T CA 0.350 62.438 62.100 -0.020 0.000 1.168 213 T CB 1.198 70.073 68.868 0.012 0.000 0.911 213 T HN 0.749 nan 8.240 nan 0.000 0.535 214 S N 2.265 117.908 115.700 -0.095 0.000 2.527 214 S HA 0.580 5.053 4.470 0.004 0.000 0.225 214 S C 0.881 175.540 174.600 0.098 0.000 1.046 214 S CA 0.648 58.923 58.200 0.124 0.000 0.929 214 S CB 0.049 63.401 63.200 0.252 0.000 0.851 214 S HN 1.062 nan 8.310 nan 0.000 0.565 215 G N -1.556 107.297 108.800 0.088 0.000 2.340 215 G HA2 0.526 4.489 3.960 0.004 0.000 0.299 215 G HA3 0.526 4.489 3.960 0.004 0.000 0.299 215 G C -0.318 174.732 174.900 0.250 0.000 1.291 215 G CA 0.043 45.221 45.100 0.129 0.000 0.841 215 G HN 1.219 nan 8.290 nan 0.000 0.500 216 G N -1.442 107.525 108.800 0.278 0.000 2.344 216 G HA2 0.725 4.687 3.960 0.004 0.000 0.282 216 G HA3 0.725 4.687 3.960 0.004 0.000 0.282 216 G C -0.498 174.504 174.900 0.171 0.000 1.281 216 G CA 0.989 46.261 45.100 0.286 0.000 0.877 216 G HN 2.235 nan 8.290 nan 0.000 0.494 217 S N -1.369 114.401 115.700 0.117 0.000 2.632 217 S HA 0.978 5.450 4.470 0.004 0.000 0.289 217 S C 0.627 175.244 174.600 0.028 0.000 1.115 217 S CA 0.553 58.796 58.200 0.071 0.000 0.889 217 S CB 1.540 64.788 63.200 0.079 0.000 1.116 217 S HN 2.928 nan 8.310 nan 0.000 0.486 218 G N 1.325 110.134 108.800 0.016 0.000 2.593 218 G HA2 0.106 4.068 3.960 0.004 0.000 0.237 218 G HA3 0.106 4.068 3.960 0.004 0.000 0.237 218 G C -0.711 174.180 174.900 -0.015 0.000 1.312 218 G CA 0.244 45.343 45.100 -0.002 0.000 0.896 218 G HN 2.136 nan 8.290 nan 0.000 0.574 219 N N -3.699 114.983 118.700 -0.030 0.000 3.179 219 N HA 0.470 5.212 4.740 0.004 0.000 0.250 219 N C 0.211 175.676 175.510 -0.075 0.000 1.507 219 N CA 0.070 53.092 53.050 -0.047 0.000 0.883 219 N CB 0.708 39.176 38.487 -0.032 0.000 1.435 219 N HN 0.872 nan 8.380 nan 0.000 0.532 220 c N -0.283 118.251 118.600 -0.110 0.000 2.626 220 c HA 0.270 4.842 4.570 0.004 0.000 0.266 220 c C 1.910 175.961 174.090 -0.063 0.000 1.317 220 c CA 0.178 56.413 56.329 -0.157 0.000 1.716 220 c CB -1.767 40.539 42.510 -0.340 0.000 1.819 220 c HN 0.730 nan 8.230 nan 0.000 0.578 221 S N 1.397 117.078 115.700 -0.033 0.000 2.356 221 S HA -0.082 4.390 4.470 0.004 0.000 0.219 221 S C 1.989 176.587 174.600 -0.004 0.000 1.036 221 S CA 1.623 59.819 58.200 -0.007 0.000 0.965 221 S CB -0.149 63.049 63.200 -0.003 0.000 0.864 221 S HN 0.790 nan 8.310 nan 0.000 0.471 222 S N 0.093 115.786 115.700 -0.010 0.000 2.539 222 S HA 0.563 5.035 4.470 0.004 0.000 0.221 222 S C 0.748 175.343 174.600 -0.008 0.000 0.987 222 S CA 0.214 58.411 58.200 -0.005 0.000 0.929 222 S CB 0.474 63.672 63.200 -0.003 0.000 0.832 222 S HN 0.800 nan 8.310 nan 0.000 0.492 223 G N -0.915 107.874 108.800 -0.018 0.000 2.570 223 G HA2 0.444 4.407 3.960 0.004 0.000 0.686 223 G HA3 0.444 4.407 3.960 0.004 0.000 0.686 223 G C -0.301 174.585 174.900 -0.024 0.000 1.257 223 G CA -0.464 44.624 45.100 -0.020 0.000 0.846 223 G HN 1.330 nan 8.290 nan 0.000 0.627 224 G N -1.551 107.233 108.800 -0.027 0.000 2.619 224 G HA2 0.887 4.850 3.960 0.004 0.000 0.305 224 G HA3 0.887 4.850 3.960 0.004 0.000 0.305 224 G C -1.029 173.849 174.900 -0.036 0.000 1.330 224 G CA 0.596 45.680 45.100 -0.026 0.000 0.789 224 G HN 1.350 nan 8.290 nan 0.000 0.487 225 T N 0.862 115.388 114.554 -0.048 0.000 2.840 225 T HA 0.687 5.040 4.350 0.004 0.000 0.287 225 T C -0.730 173.872 174.700 -0.162 0.000 0.991 225 T CA -0.238 61.788 62.100 -0.123 0.000 0.964 225 T CB 1.599 70.393 68.868 -0.124 0.000 0.954 225 T HN 0.550 nan 8.240 nan 0.000 0.438 226 T N 3.244 117.665 114.554 -0.222 0.000 2.861 226 T HA 0.655 5.008 4.350 0.004 0.000 0.287 226 T C -0.909 173.547 174.700 -0.407 0.000 1.003 226 T CA -0.526 61.431 62.100 -0.238 0.000 0.977 226 T CB 0.745 69.501 68.868 -0.186 0.000 0.996 226 T HN 0.332 nan 8.240 nan 0.000 0.448 227 F N 1.980 121.792 119.950 -0.230 0.000 2.450 227 F HA 0.725 5.255 4.527 0.004 0.000 0.332 227 F C -0.435 175.127 175.800 -0.397 0.000 1.093 227 F CA -1.021 56.911 58.000 -0.114 0.000 1.003 227 F CB 1.148 40.139 39.000 -0.016 0.000 1.151 227 F HN 0.427 nan 8.300 nan 0.000 0.474 228 F N 0.523 120.639 119.950 0.276 0.000 2.551 228 F HA 0.390 4.919 4.527 0.004 0.000 0.316 228 F C -0.200 175.732 175.800 0.219 0.000 1.089 228 F CA -1.212 56.917 58.000 0.215 0.000 0.915 228 F CB 1.734 40.825 39.000 0.151 0.000 1.186 228 F HN 0.284 nan 8.300 nan 0.000 0.456 229 Q N 4.635 124.657 119.800 0.370 0.000 2.296 229 Q HA 0.345 4.687 4.340 0.004 0.000 0.262 229 Q C -2.707 173.471 176.000 0.297 0.000 0.981 229 Q CA -1.751 54.244 55.803 0.320 0.000 0.905 229 Q CB 1.047 29.984 28.738 0.332 0.000 1.186 229 Q HN 0.154 nan 8.270 nan 0.000 0.399 230 P HA -0.082 nan 4.420 nan 0.000 0.268 230 P C 0.074 177.444 177.300 0.116 0.000 1.204 230 P CA -0.023 63.174 63.100 0.161 0.000 0.768 230 P CB 1.034 32.805 31.700 0.118 0.000 0.842 231 V N 3.515 123.481 119.914 0.086 0.000 2.548 231 V HA -0.185 3.937 4.120 0.004 0.000 0.249 231 V C 2.079 178.129 176.094 -0.073 0.000 1.055 231 V CA 2.794 65.113 62.300 0.031 0.000 1.065 231 V CB -1.325 30.509 31.823 0.017 0.000 0.681 231 V HN 0.728 nan 8.190 nan 0.000 0.462 232 T N -1.842 112.674 114.554 -0.063 0.000 2.759 232 T HA -0.262 4.091 4.350 0.004 0.000 0.269 232 T C 1.603 176.222 174.700 -0.135 0.000 1.042 232 T CA 1.855 63.900 62.100 -0.091 0.000 1.140 232 T CB -0.513 68.321 68.868 -0.057 0.000 0.864 232 T HN 0.519 nan 8.240 nan 0.000 0.455 233 E N 2.296 122.416 120.200 -0.134 0.000 2.110 233 E HA 0.181 4.533 4.350 0.004 0.000 0.193 233 E C 2.131 178.422 176.600 -0.514 0.000 0.988 233 E CA 1.035 57.316 56.400 -0.198 0.000 0.804 233 E CB -0.668 29.005 29.700 -0.044 0.000 0.745 233 E HN 0.719 nan 8.360 nan 0.000 0.458 234 A N 0.902 123.294 122.820 -0.714 0.000 2.176 234 A HA -0.012 4.310 4.320 0.004 0.000 0.214 234 A C 1.649 178.917 177.584 -0.526 0.000 1.327 234 A CA 0.922 52.332 52.037 -1.045 0.000 1.015 234 A CB -1.239 17.368 19.000 -0.656 0.000 0.818 234 A HN 0.280 nan 8.150 nan 0.000 0.500 235 S N -0.793 114.791 115.700 -0.193 0.000 2.896 235 S HA -0.466 4.006 4.470 0.004 0.000 0.375 235 S C 1.909 176.399 174.600 -0.184 0.000 1.550 235 S CA 2.703 60.811 58.200 -0.154 0.000 1.046 235 S CB -1.738 61.389 63.200 -0.122 0.000 1.087 235 S HN 1.795 nan 8.310 nan 0.000 0.460 236 A N 0.300 122.922 122.820 -0.330 0.000 1.940 236 A HA 0.032 4.354 4.320 0.004 0.000 0.219 236 A C 1.940 179.366 177.584 -0.264 0.000 1.176 236 A CA 1.847 53.655 52.037 -0.383 0.000 0.631 236 A CB -0.782 17.825 19.000 -0.656 0.000 0.814 236 A HN 0.866 nan 8.150 nan 0.000 0.446 237 Y N -1.062 119.161 120.300 -0.127 0.000 2.467 237 Y HA 0.399 4.951 4.550 0.003 0.000 0.250 237 Y C 1.655 177.452 175.900 -0.172 0.000 1.155 237 Y CA -0.714 57.296 58.100 -0.150 0.000 1.249 237 Y CB -0.523 37.814 38.460 -0.205 0.000 1.146 237 Y HN 0.393 nan 8.280 nan 0.000 0.524 238 G N 1.377 110.173 108.800 -0.007 0.000 2.356 238 G HA2 -0.156 3.806 3.960 0.004 0.000 0.296 238 G HA3 -0.156 3.806 3.960 0.004 0.000 0.296 238 G C -0.082 174.787 174.900 -0.051 0.000 1.022 238 G CA 0.546 45.629 45.100 -0.030 0.000 0.961 238 G HN 0.440 nan 8.290 nan 0.000 0.510 239 V N -4.046 115.831 119.914 -0.062 0.000 3.102 239 V HA 0.975 5.097 4.120 0.004 0.000 0.312 239 V C 0.095 176.171 176.094 -0.030 0.000 1.135 239 V CA -0.710 61.555 62.300 -0.058 0.000 1.022 239 V CB 2.221 33.967 31.823 -0.128 0.000 1.056 239 V HN 0.616 nan 8.190 nan 0.000 0.436 240 S N 0.762 116.466 115.700 0.006 0.000 2.521 240 S HA 0.634 5.107 4.470 0.004 0.000 0.295 240 S C -0.468 174.166 174.600 0.058 0.000 1.098 240 S CA -0.437 57.768 58.200 0.009 0.000 0.999 240 S CB 1.738 64.945 63.200 0.011 0.000 1.034 240 S HN 1.080 nan 8.310 nan 0.000 0.483 241 V N 4.584 124.494 119.914 -0.007 0.000 2.963 241 V HA 0.501 4.623 4.120 0.004 0.000 0.306 241 V C -0.779 175.371 176.094 0.094 0.000 1.077 241 V CA 0.450 62.739 62.300 -0.019 0.000 1.124 241 V CB 0.389 32.070 31.823 -0.237 0.000 0.987 241 V HN 0.853 nan 8.190 nan 0.000 0.487 242 Y N 0.000 120.317 120.300 0.028 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 242 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 242 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758