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 2sgd_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 0.000 176.108 176.117 -0.015 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 38.024 38.000 0.040 0.000 1.214 17 S N 4.518 120.186 115.700 -0.053 0.000 2.811 17 S HA 0.810 5.281 4.470 0.001 0.000 0.311 17 S C 0.110 174.635 174.600 -0.125 0.000 1.152 17 S CA -0.341 57.814 58.200 -0.074 0.000 0.864 17 S CB 1.378 64.533 63.200 -0.075 0.000 1.226 17 S HN 0.982 nan 8.310 nan 0.000 0.541 18 G N -0.326 108.385 108.800 -0.148 0.000 2.225 18 G HA2 0.487 4.448 3.960 0.001 0.000 0.245 18 G HA3 0.487 4.448 3.960 0.001 0.000 0.245 18 G C 0.749 175.532 174.900 -0.195 0.000 1.249 18 G CA 0.397 45.362 45.100 -0.226 0.000 0.919 18 G HN 1.840 nan 8.290 nan 0.000 0.486 30 A N 0.615 123.378 122.820 -0.095 0.000 2.425 30 A HA 0.631 4.951 4.320 0.001 0.000 0.242 30 A C 0.304 177.777 177.584 -0.185 0.000 1.077 30 A CA -0.092 51.831 52.037 -0.190 0.000 0.781 30 A CB -0.009 18.856 19.000 -0.225 0.000 1.020 30 A HN 0.507 nan 8.150 nan 0.000 0.494 31 I N -1.421 118.988 120.570 -0.269 0.000 2.569 31 I HA 0.678 4.849 4.170 0.001 0.000 0.290 31 I C -1.804 174.355 176.117 0.069 0.000 1.088 31 I CA -0.801 60.495 61.300 -0.006 0.000 1.047 31 I CB 1.835 39.838 38.000 0.005 0.000 1.237 31 I HN 0.548 nan 8.210 nan 0.000 0.421 32 Y N 3.894 124.489 120.300 0.491 0.000 2.393 32 Y HA 0.645 5.197 4.550 0.003 0.000 0.341 32 Y C 0.738 176.823 175.900 0.309 0.000 0.988 32 Y CA -0.394 57.942 58.100 0.394 0.000 1.078 32 Y CB 2.207 40.817 38.460 0.249 0.000 1.203 32 Y HN 0.814 nan 8.280 nan 0.000 0.453 33 S N 0.478 116.247 115.700 0.115 0.000 2.801 33 S HA 0.690 5.161 4.470 0.001 0.000 0.312 33 S C 0.027 174.626 174.600 -0.001 0.000 1.112 33 S CA -0.556 57.449 58.200 -0.324 0.000 0.943 33 S CB 0.843 63.376 63.200 -1.112 0.000 1.269 33 S HN 0.689 nan 8.310 nan 0.000 0.558 40 G N 0.989 109.816 108.800 0.044 0.000 2.474 40 G HA2 0.589 4.550 3.960 0.001 0.000 0.234 40 G HA3 0.589 4.550 3.960 0.001 0.000 0.234 40 G C -2.018 172.963 174.900 0.136 0.000 1.204 40 G CA -0.543 44.609 45.100 0.087 0.000 0.939 40 G HN 0.475 nan 8.290 nan 0.000 0.491 41 R N -1.058 119.493 120.500 0.085 0.000 2.637 41 R HA 0.734 5.075 4.340 0.001 0.000 0.291 41 R C -0.957 175.338 176.300 -0.009 0.000 0.963 41 R CA -0.328 55.754 56.100 -0.029 0.000 0.901 41 R CB 1.582 31.784 30.300 -0.164 0.000 1.160 41 R HN 0.677 nan 8.270 nan 0.000 0.457 42 c N 0.320 118.903 118.600 -0.028 0.000 3.308 42 c HA 0.654 5.225 4.570 0.001 0.000 0.360 42 c C -0.735 173.279 174.090 -0.128 0.000 1.695 42 c CA -0.541 55.764 56.329 -0.040 0.000 1.366 42 c CB 2.479 44.989 42.510 0.001 0.000 2.121 42 c HN 0.831 nan 8.230 nan 0.000 0.442 43 S N 0.479 116.098 115.700 -0.136 0.000 2.500 43 S HA 0.585 5.056 4.470 0.001 0.000 0.301 43 S C -0.872 173.593 174.600 -0.226 0.000 1.092 43 S CA -0.342 57.761 58.200 -0.162 0.000 1.030 43 S CB 1.300 64.439 63.200 -0.102 0.000 1.031 43 S HN 0.601 nan 8.310 nan 0.000 0.483 44 L N 3.354 124.391 121.223 -0.309 0.000 2.410 44 L HA 0.437 4.778 4.340 0.001 0.000 0.273 44 L C 1.246 177.937 176.870 -0.299 0.000 1.152 44 L CA 0.215 54.795 54.840 -0.433 0.000 0.855 44 L CB 0.471 42.183 42.059 -0.578 0.000 1.129 44 L HN 0.850 nan 8.230 nan 0.000 0.463 45 G N 4.417 113.090 108.800 -0.212 0.000 2.624 45 G HA2 0.056 4.016 3.960 0.001 0.000 0.216 45 G HA3 0.056 4.016 3.960 0.001 0.000 0.216 45 G C -0.287 174.318 174.900 -0.491 0.000 1.274 45 G CA 0.064 44.982 45.100 -0.302 0.000 0.856 45 G HN 0.471 nan 8.290 nan 0.000 0.555 46 F N -0.284 119.695 119.950 0.049 0.000 2.599 46 F HA 0.466 4.994 4.527 0.001 0.000 0.311 46 F C -0.123 175.747 175.800 0.118 0.000 1.076 46 F CA -1.203 56.815 58.000 0.030 0.000 0.937 46 F CB 1.626 40.639 39.000 0.023 0.000 1.282 46 F HN -0.047 nan 8.300 nan 0.000 0.460 47 N N -0.218 118.651 118.700 0.283 0.000 2.379 47 N HA 0.112 4.853 4.740 0.001 0.000 0.260 47 N C 0.718 176.451 175.510 0.371 0.000 1.254 47 N CA 0.046 53.320 53.050 0.373 0.000 0.958 47 N CB 0.916 39.579 38.487 0.294 0.000 1.208 47 N HN 0.618 nan 8.380 nan 0.000 0.532 48 S N -1.605 113.997 115.700 -0.163 0.000 2.693 48 S HA -0.047 4.424 4.470 0.001 0.000 0.243 48 S C 0.403 174.833 174.600 -0.283 0.000 0.973 48 S CA 0.246 58.320 58.200 -0.210 0.000 0.969 48 S CB -0.758 62.390 63.200 -0.087 0.000 0.771 48 S HN 0.402 nan 8.310 nan 0.000 0.542 49 T N 2.587 116.968 114.554 -0.288 0.000 2.743 49 T HA 0.423 4.774 4.350 0.001 0.000 0.292 49 T C -0.773 173.691 174.700 -0.394 0.000 0.972 49 T CA -0.366 61.565 62.100 -0.280 0.000 0.967 49 T CB 0.207 68.987 68.868 -0.146 0.000 0.926 49 T HN 0.236 nan 8.240 nan 0.000 0.459 50 Y N 2.688 122.876 120.300 -0.188 0.000 2.323 50 Y HA 0.562 5.112 4.550 0.001 0.000 0.331 50 Y C -0.123 175.762 175.900 -0.026 0.000 1.092 50 Y CA -0.489 57.603 58.100 -0.014 0.000 1.150 50 Y CB 0.836 39.259 38.460 -0.061 0.000 1.200 50 Y HN 0.598 nan 8.280 nan 0.000 0.472 51 Y N 1.598 122.189 120.300 0.485 0.000 2.829 51 Y HA 0.622 5.173 4.550 0.002 0.000 0.322 51 Y C -1.052 175.083 175.900 0.392 0.000 1.357 51 Y CA -1.822 56.437 58.100 0.266 0.000 1.081 51 Y CB 1.619 40.092 38.460 0.022 0.000 1.339 51 Y HN 0.390 nan 8.280 nan 0.000 0.469 52 F N -0.548 119.513 119.950 0.185 0.000 2.608 52 F HA 0.814 5.342 4.527 0.000 0.000 0.309 52 F C -2.227 173.579 175.800 0.010 0.000 1.103 52 F CA -1.640 56.428 58.000 0.115 0.000 0.954 52 F CB 0.565 39.559 39.000 -0.011 0.000 1.267 52 F HN 0.260 nan 8.300 nan 0.000 0.444 53 L N 2.724 124.179 121.223 0.386 0.000 2.379 53 L HA 0.846 5.186 4.340 0.001 0.000 0.269 53 L C 0.431 177.449 176.870 0.246 0.000 1.084 53 L CA -0.393 54.601 54.840 0.256 0.000 0.802 53 L CB 1.644 43.875 42.059 0.287 0.000 1.175 53 L HN 1.056 nan 8.230 nan 0.000 0.448 54 T N 0.217 114.854 114.554 0.140 0.000 2.637 54 T HA 0.655 5.006 4.350 0.001 0.000 0.303 54 T C -1.416 173.298 174.700 0.024 0.000 1.288 54 T CA -0.029 62.094 62.100 0.039 0.000 1.040 54 T CB 0.993 69.820 68.868 -0.067 0.000 1.644 54 T HN 0.695 nan 8.240 nan 0.000 0.480 55 A N 0.139 122.896 122.820 -0.105 0.000 2.388 55 A HA 0.582 4.903 4.320 0.001 0.000 0.257 55 A C 1.554 179.020 177.584 -0.197 0.000 1.095 55 A CA 0.379 52.314 52.037 -0.171 0.000 0.791 55 A CB -0.055 18.658 19.000 -0.478 0.000 1.029 55 A HN 1.156 nan 8.150 nan 0.000 0.489 56 G N 0.744 109.515 108.800 -0.048 0.000 2.422 56 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 56 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 56 G C 1.244 176.031 174.900 -0.189 0.000 1.140 56 G CA 1.208 46.312 45.100 0.007 0.000 0.775 56 G HN 1.038 nan 8.290 nan 0.000 0.545 57 H N -0.576 118.153 119.070 -0.569 0.000 2.489 57 H HA -0.007 4.550 4.556 0.002 0.000 0.293 57 H C 2.064 177.194 175.328 -0.330 0.000 1.066 57 H CA 1.214 56.683 56.048 -0.964 0.000 1.305 57 H CB -0.797 27.984 29.762 -1.635 0.000 1.386 57 H HN 0.341 nan 8.280 nan 0.000 0.551 58 c N 1.441 119.724 118.600 -0.528 0.000 2.507 58 c HA -0.018 4.553 4.570 0.001 0.000 0.280 58 c C 3.040 177.272 174.090 0.237 0.000 1.345 58 c CA 1.073 57.348 56.329 -0.090 0.000 1.736 58 c CB -0.471 41.989 42.510 -0.083 0.000 2.060 58 c HN 0.813 nan 8.230 nan 0.000 0.498 59 T N -0.944 113.686 114.554 0.125 0.000 2.951 59 T HA -0.080 4.271 4.350 0.001 0.000 0.268 59 T C 0.450 175.261 174.700 0.185 0.000 1.073 59 T CA 0.906 63.164 62.100 0.263 0.000 1.134 59 T CB -0.372 68.578 68.868 0.136 0.000 0.884 59 T HN 0.494 nan 8.240 nan 0.000 0.479 63 A N 0.088 122.920 122.820 0.019 0.000 2.311 63 A HA 0.859 5.180 4.320 0.001 0.000 0.334 63 A C 1.064 178.598 177.584 -0.084 0.000 1.139 63 A CA 0.582 52.558 52.037 -0.102 0.000 0.830 63 A CB 1.345 20.210 19.000 -0.225 0.000 1.234 63 A HN 0.765 nan 8.150 nan 0.000 0.483 64 T N -2.532 111.906 114.554 -0.193 0.000 3.232 64 T HA 0.235 4.586 4.350 0.001 0.000 0.259 64 T C 0.636 175.194 174.700 -0.237 0.000 0.987 64 T CA 0.855 62.877 62.100 -0.129 0.000 1.096 64 T CB -0.213 68.605 68.868 -0.084 0.000 1.131 64 T HN 0.535 nan 8.240 nan 0.000 0.445 65 T N 1.650 115.952 114.554 -0.421 0.000 2.895 65 T HA 0.594 4.945 4.350 0.001 0.000 0.283 65 T C -1.803 172.291 174.700 -1.010 0.000 1.014 65 T CA -0.485 61.211 62.100 -0.674 0.000 1.037 65 T CB 1.155 69.531 68.868 -0.820 0.000 1.006 65 T HN 0.418 nan 8.240 nan 0.000 0.468 66 W N 1.782 122.761 121.300 -0.535 0.000 2.781 66 W HA 0.561 5.222 4.660 0.003 0.000 0.333 66 W C -1.002 175.391 176.519 -0.208 0.000 1.047 66 W CA -0.810 56.444 57.345 -0.152 0.000 1.236 66 W CB 1.198 30.672 29.460 0.023 0.000 1.394 66 W HN 0.464 nan 8.180 nan 0.000 0.466 67 W N 1.990 123.496 121.300 0.343 0.000 2.706 67 W HA 0.716 5.374 4.660 -0.003 0.000 0.346 67 W C 0.129 176.860 176.519 0.354 0.000 1.071 67 W CA -1.434 56.069 57.345 0.264 0.000 1.206 67 W CB 1.483 31.026 29.460 0.139 0.000 1.413 67 W HN 0.404 nan 8.180 nan 0.000 0.542 79 S N -0.740 114.295 115.700 -1.108 0.000 2.440 79 S HA -0.089 4.382 4.470 0.001 0.000 0.238 79 S C 1.610 175.888 174.600 -0.536 0.000 1.010 79 S CA 1.127 58.722 58.200 -1.009 0.000 0.972 79 S CB -0.472 62.417 63.200 -0.519 0.000 0.774 79 S HN 0.865 nan 8.310 nan 0.000 0.501 80 A N 0.964 123.546 122.820 -0.396 0.000 2.123 80 A HA 0.381 4.702 4.320 0.001 0.000 0.214 80 A C 1.240 178.615 177.584 -0.349 0.000 1.152 80 A CA 0.399 52.265 52.037 -0.285 0.000 0.728 80 A CB -0.369 18.526 19.000 -0.174 0.000 0.814 80 A HN 0.365 nan 8.150 nan 0.000 0.464 81 R N -1.463 118.779 120.500 -0.430 0.000 3.656 81 R HA -0.137 4.204 4.340 0.001 0.000 0.297 81 R C 1.086 177.212 176.300 -0.290 0.000 1.166 81 R CA 1.263 56.909 56.100 -0.755 0.000 0.799 81 R CB -2.857 26.662 30.300 -1.302 0.000 1.285 81 R HN 0.777 nan 8.270 nan 0.000 0.477 82 T N -6.168 108.365 114.554 -0.036 0.000 3.044 82 T HA 0.092 4.442 4.350 0.001 0.000 0.255 82 T C 0.765 175.582 174.700 0.194 0.000 1.073 82 T CA 0.833 62.974 62.100 0.068 0.000 1.125 82 T CB 0.394 69.269 68.868 0.011 0.000 0.908 82 T HN 0.147 nan 8.240 nan 0.000 0.480 83 T N 3.124 117.827 114.554 0.249 0.000 2.781 83 T HA 0.599 4.950 4.350 0.001 0.000 0.305 83 T C -0.291 174.612 174.700 0.338 0.000 1.001 83 T CA -0.545 61.702 62.100 0.246 0.000 0.950 83 T CB 1.385 70.363 68.868 0.185 0.000 0.955 83 T HN 0.103 nan 8.240 nan 0.000 0.471 84 V N 5.078 125.125 119.914 0.222 0.000 2.686 84 V HA 0.215 4.336 4.120 0.001 0.000 0.295 84 V C 1.042 177.185 176.094 0.083 0.000 1.055 84 V CA 0.040 62.356 62.300 0.026 0.000 1.050 84 V CB 1.127 32.918 31.823 -0.053 0.000 0.984 84 V HN 0.848 nan 8.190 nan 0.000 0.482 85 L N 2.992 124.258 121.223 0.072 0.000 2.435 85 L HA 0.562 4.903 4.340 0.001 0.000 0.195 85 L C 1.079 178.020 176.870 0.118 0.000 1.072 85 L CA 1.075 56.031 54.840 0.193 0.000 0.833 85 L CB 0.243 42.471 42.059 0.282 0.000 1.081 85 L HN 0.859 nan 8.230 nan 0.000 0.485 86 G N -0.970 107.835 108.800 0.008 0.000 2.364 86 G HA2 0.388 4.348 3.960 0.001 0.000 0.286 86 G HA3 0.388 4.348 3.960 0.001 0.000 0.286 86 G C -1.427 173.431 174.900 -0.069 0.000 1.241 86 G CA 0.178 45.241 45.100 -0.061 0.000 0.887 86 G HN -0.013 nan 8.290 nan 0.000 0.484 87 T N -1.958 112.552 114.554 -0.074 0.000 2.909 87 T HA 0.625 4.976 4.350 0.001 0.000 0.299 87 T C -0.107 174.589 174.700 -0.007 0.000 1.073 87 T CA -0.310 61.777 62.100 -0.021 0.000 0.999 87 T CB 1.408 70.240 68.868 -0.061 0.000 1.098 87 T HN 0.761 nan 8.240 nan 0.000 0.477 88 T N 2.509 117.118 114.554 0.092 0.000 2.905 88 T HA 0.160 4.511 4.350 0.001 0.000 0.299 88 T C 0.974 175.667 174.700 -0.011 0.000 1.024 88 T CA -0.198 61.938 62.100 0.059 0.000 1.151 88 T CB 0.298 69.259 68.868 0.155 0.000 0.987 88 T HN 0.741 nan 8.240 nan 0.000 0.535 89 S N 1.046 116.707 115.700 -0.065 0.000 2.549 89 S HA 0.458 4.929 4.470 0.001 0.000 0.225 89 S C 0.853 175.383 174.600 -0.116 0.000 1.039 89 S CA -0.144 58.014 58.200 -0.071 0.000 0.942 89 S CB 0.916 64.099 63.200 -0.028 0.000 0.881 89 S HN 1.069 nan 8.310 nan 0.000 0.503 90 G N 0.458 109.180 108.800 -0.130 0.000 2.616 90 G HA2 0.560 4.521 3.960 0.001 0.000 0.294 90 G HA3 0.560 4.521 3.960 0.001 0.000 0.294 90 G C -1.253 173.706 174.900 0.098 0.000 1.489 90 G CA -0.207 44.881 45.100 -0.019 0.000 0.836 90 G HN 0.124 nan 8.290 nan 0.000 0.527 100 N N -1.361 117.182 118.700 -0.261 0.000 1.712 100 N HA -0.122 4.618 4.740 0.001 0.000 0.212 100 N C 0.309 175.821 175.510 0.004 0.000 0.853 100 N CA 1.727 54.779 53.050 0.002 0.000 4.255 100 N CB -1.411 37.125 38.487 0.083 0.000 0.684 100 N HN 0.573 nan 8.380 nan 0.000 0.241 101 N N 1.440 120.098 118.700 -0.070 0.000 2.725 101 N HA 0.385 5.126 4.740 0.001 0.000 0.312 101 N C -0.916 174.630 175.510 0.061 0.000 1.295 101 N CA -0.103 52.920 53.050 -0.045 0.000 0.914 101 N CB 0.874 39.165 38.487 -0.326 0.000 1.177 101 N HN 0.233 nan 8.380 nan 0.000 0.601 102 D N -0.172 120.313 120.400 0.142 0.000 3.118 102 D HA 0.169 4.810 4.640 0.001 0.000 0.286 102 D C -1.657 174.814 176.300 0.284 0.000 1.255 102 D CA -0.203 54.007 54.000 0.349 0.000 0.748 102 D CB -0.340 40.753 40.800 0.489 0.000 1.332 102 D HN 0.439 nan 8.370 nan 0.000 0.575 103 Y N -1.223 119.209 120.300 0.221 0.000 2.534 103 Y HA 0.871 5.421 4.550 0.001 0.000 0.345 103 Y C -0.314 175.704 175.900 0.196 0.000 1.031 103 Y CA -1.439 56.768 58.100 0.178 0.000 1.022 103 Y CB 1.349 39.910 38.460 0.169 0.000 1.292 103 Y HN 0.013 nan 8.280 nan 0.000 0.459 104 G N 1.879 110.920 108.800 0.401 0.000 2.690 104 G HA2 0.638 4.599 3.960 0.001 0.000 0.293 104 G HA3 0.638 4.599 3.960 0.001 0.000 0.293 104 G C -2.327 172.647 174.900 0.123 0.000 1.399 104 G CA -1.058 44.206 45.100 0.273 0.000 0.890 104 G HN 1.014 nan 8.290 nan 0.000 0.485 105 I N 0.598 121.099 120.570 -0.115 0.000 2.545 105 I HA 0.684 4.854 4.170 0.001 0.000 0.292 105 I C -1.139 174.743 176.117 -0.391 0.000 1.040 105 I CA -1.016 60.080 61.300 -0.340 0.000 1.068 105 I CB 2.196 39.760 38.000 -0.728 0.000 1.251 105 I HN 0.281 nan 8.210 nan 0.000 0.424 106 V N 7.375 126.938 119.914 -0.584 0.000 2.448 106 V HA 0.470 4.591 4.120 0.001 0.000 0.295 106 V C -0.035 175.786 176.094 -0.455 0.000 1.025 106 V CA -0.678 61.191 62.300 -0.719 0.000 0.859 106 V CB 1.632 32.532 31.823 -1.539 0.000 0.988 106 V HN 0.702 nan 8.190 nan 0.000 0.431 107 R N 3.345 123.719 120.500 -0.211 0.000 2.265 107 R HA 0.340 4.681 4.340 0.001 0.000 0.314 107 R C -1.080 175.086 176.300 -0.223 0.000 1.053 107 R CA -0.435 55.528 56.100 -0.229 0.000 0.931 107 R CB 0.438 30.619 30.300 -0.199 0.000 1.024 107 R HN 0.631 nan 8.270 nan 0.000 0.457 108 Y N 2.323 122.522 120.300 -0.168 0.000 2.526 108 Y HA -0.024 4.526 4.550 0.000 0.000 0.330 108 Y C 1.561 177.419 175.900 -0.070 0.000 1.156 108 Y CA 0.969 59.045 58.100 -0.040 0.000 1.419 108 Y CB 1.515 39.999 38.460 0.039 0.000 1.250 108 Y HN 0.750 nan 8.280 nan 0.000 0.540 109 T N -1.754 112.878 114.554 0.130 0.000 2.975 109 T HA 0.132 4.483 4.350 0.001 0.000 0.261 109 T C 0.254 174.999 174.700 0.076 0.000 0.984 109 T CA -0.428 61.705 62.100 0.056 0.000 0.911 109 T CB -0.312 68.557 68.868 0.001 0.000 1.127 109 T HN 0.535 nan 8.240 nan 0.000 0.514 110 N N 1.954 120.739 118.700 0.142 0.000 2.497 110 N HA 0.211 4.952 4.740 0.001 0.000 0.271 110 N C 1.304 176.847 175.510 0.056 0.000 1.142 110 N CA 0.396 53.513 53.050 0.111 0.000 0.965 110 N CB 1.165 39.756 38.487 0.173 0.000 1.077 110 N HN 0.305 nan 8.380 nan 0.000 0.462 111 T N -1.280 113.286 114.554 0.020 0.000 3.010 111 T HA -0.078 4.273 4.350 0.001 0.000 0.252 111 T C 1.770 176.447 174.700 -0.038 0.000 1.047 111 T CA 1.086 63.176 62.100 -0.016 0.000 1.140 111 T CB -0.450 68.413 68.868 -0.009 0.000 0.885 111 T HN 0.614 nan 8.240 nan 0.000 0.464 112 T N 0.478 115.022 114.554 -0.016 0.000 2.942 112 T HA 0.209 4.560 4.350 0.001 0.000 0.265 112 T C 0.907 175.584 174.700 -0.038 0.000 1.062 112 T CA -0.267 61.819 62.100 -0.023 0.000 1.139 112 T CB -0.778 68.089 68.868 -0.000 0.000 0.883 112 T HN 0.305 nan 8.240 nan 0.000 0.468 113 I N 4.997 125.552 120.570 -0.024 0.000 2.741 113 I HA 0.139 4.310 4.170 0.001 0.000 0.288 113 I C -2.053 174.000 176.117 -0.107 0.000 1.192 113 I CA -1.936 59.347 61.300 -0.028 0.000 1.426 113 I CB 0.493 38.519 38.000 0.043 0.000 1.367 113 I HN 0.102 nan 8.210 nan 0.000 0.563 114 P HA 0.160 nan 4.420 nan 0.000 0.280 114 P C -1.637 175.582 177.300 -0.135 0.000 1.244 114 P CA -0.415 62.617 63.100 -0.113 0.000 0.784 114 P CB 0.427 32.090 31.700 -0.062 0.000 0.913 115 K N 2.253 122.532 120.400 -0.201 0.000 2.602 115 K HA 0.272 4.593 4.320 0.001 0.000 0.201 115 K C -0.611 176.011 176.600 0.037 0.000 1.070 115 K CA -0.562 55.627 56.287 -0.164 0.000 1.026 115 K CB 0.521 32.748 32.500 -0.455 0.000 1.534 115 K HN 0.342 nan 8.250 nan 0.000 0.560 116 D N 1.287 121.694 120.400 0.012 0.000 2.424 116 D HA 0.002 4.642 4.640 0.001 0.000 0.244 116 D C 0.878 177.135 176.300 -0.072 0.000 1.134 116 D CA 0.155 54.159 54.000 0.007 0.000 0.881 116 D CB 1.385 42.170 40.800 -0.025 0.000 1.191 116 D HN 0.565 nan 8.370 nan 0.000 0.445 117 G N 1.522 110.210 108.800 -0.186 0.000 3.541 117 G HA2 0.269 4.229 3.960 0.001 0.000 0.253 117 G HA3 0.269 4.229 3.960 0.001 0.000 0.253 117 G C 0.398 175.170 174.900 -0.214 0.000 1.017 117 G CA -0.233 44.589 45.100 -0.463 0.000 1.832 117 G HN 0.489 nan 8.290 nan 0.000 0.649 118 T N -3.344 111.126 114.554 -0.141 0.000 2.838 118 T HA 0.608 4.958 4.350 0.001 0.000 0.292 118 T C -0.947 173.668 174.700 -0.142 0.000 1.113 118 T CA -0.802 61.223 62.100 -0.125 0.000 1.008 118 T CB 2.472 71.278 68.868 -0.103 0.000 1.259 118 T HN 0.055 nan 8.240 nan 0.000 0.520 119 V N 2.021 121.806 119.914 -0.215 0.000 2.289 119 V HA 0.662 4.783 4.120 0.001 0.000 0.272 119 V C 1.243 177.210 176.094 -0.212 0.000 1.026 119 V CA 0.389 62.512 62.300 -0.294 0.000 0.807 119 V CB -0.258 31.197 31.823 -0.613 0.000 1.044 119 V HN 1.606 nan 8.190 nan 0.000 0.443 120 G N 4.612 113.334 108.800 -0.130 0.000 2.531 120 G HA2 -0.150 3.810 3.960 0.001 0.000 0.274 120 G HA3 -0.150 3.810 3.960 0.001 0.000 0.274 120 G C 0.786 175.640 174.900 -0.076 0.000 1.159 120 G CA 0.178 45.231 45.100 -0.079 0.000 0.969 120 G HN 1.421 nan 8.290 nan 0.000 0.554 121 G N -0.144 108.622 108.800 -0.057 0.000 3.609 121 G HA2 0.464 4.425 3.960 0.001 0.000 0.280 121 G HA3 0.464 4.425 3.960 0.001 0.000 0.280 121 G C 0.430 175.296 174.900 -0.057 0.000 1.155 121 G CA 1.148 46.218 45.100 -0.050 0.000 0.876 121 G HN 0.718 nan 8.290 nan 0.000 0.535 122 Q N 1.162 120.905 119.800 -0.094 0.000 2.294 122 Q HA 0.298 4.639 4.340 0.001 0.000 0.257 122 Q C -0.691 175.234 176.000 -0.125 0.000 0.955 122 Q CA -0.550 55.190 55.803 -0.105 0.000 0.936 122 Q CB 0.893 29.535 28.738 -0.161 0.000 1.188 122 Q HN 0.208 nan 8.270 nan 0.000 0.420 123 D N 3.295 123.653 120.400 -0.071 0.000 2.390 123 D HA 0.171 4.812 4.640 0.001 0.000 0.249 123 D C -0.653 175.604 176.300 -0.071 0.000 1.144 123 D CA -0.034 53.927 54.000 -0.065 0.000 0.880 123 D CB 0.502 41.282 40.800 -0.033 0.000 1.182 123 D HN 0.445 nan 8.370 nan 0.000 0.451 124 I N 3.466 123.987 120.570 -0.082 0.000 2.406 124 I HA 0.170 4.341 4.170 0.001 0.000 0.290 124 I C 1.060 177.136 176.117 -0.068 0.000 0.999 124 I CA -0.338 60.921 61.300 -0.069 0.000 1.124 124 I CB 1.168 39.128 38.000 -0.066 0.000 1.289 124 I HN 0.642 nan 8.210 nan 0.000 0.441 125 T N 0.770 115.296 114.554 -0.048 0.000 3.111 125 T HA 0.323 4.674 4.350 0.001 0.000 0.284 125 T C 0.228 174.904 174.700 -0.040 0.000 0.983 125 T CA 0.022 62.101 62.100 -0.035 0.000 0.900 125 T CB 0.042 68.901 68.868 -0.015 0.000 1.132 125 T HN 0.632 nan 8.240 nan 0.000 0.531 126 S N -0.122 115.539 115.700 -0.064 0.000 2.611 126 S HA 0.735 5.206 4.470 0.001 0.000 0.270 126 S C -1.390 173.147 174.600 -0.106 0.000 1.131 126 S CA -0.481 57.679 58.200 -0.067 0.000 0.826 126 S CB 0.976 64.153 63.200 -0.037 0.000 1.095 126 S HN 0.944 nan 8.310 nan 0.000 0.461 127 A N 0.914 123.671 122.820 -0.106 0.000 2.311 127 A HA 1.067 5.387 4.320 0.001 0.000 0.334 127 A C 0.071 177.611 177.584 -0.073 0.000 1.139 127 A CA -0.445 51.514 52.037 -0.131 0.000 0.830 127 A CB 1.096 20.000 19.000 -0.162 0.000 1.234 127 A HN 2.333 nan 8.150 nan 0.000 0.483 128 A N 1.007 123.793 122.820 -0.057 0.000 2.605 128 A HA 0.616 4.937 4.320 0.001 0.000 0.294 128 A C -1.198 176.377 177.584 -0.015 0.000 1.062 128 A CA -0.839 51.181 52.037 -0.029 0.000 0.682 128 A CB 0.788 19.776 19.000 -0.019 0.000 1.278 128 A HN 0.711 nan 8.150 nan 0.000 0.410 129 N N 1.122 119.818 118.700 -0.007 0.000 2.513 129 N HA 0.464 5.205 4.740 0.001 0.000 0.268 129 N C 0.450 175.965 175.510 0.009 0.000 1.180 129 N CA 0.640 53.693 53.050 0.006 0.000 0.948 129 N CB 1.526 40.017 38.487 0.008 0.000 1.083 129 N HN 0.939 nan 8.380 nan 0.000 0.455 130 A N 1.645 124.477 122.820 0.020 0.000 2.425 130 A HA 0.432 4.753 4.320 0.001 0.000 0.242 130 A C 0.503 178.096 177.584 0.015 0.000 1.077 130 A CA -0.046 51.999 52.037 0.014 0.000 0.781 130 A CB 0.046 19.064 19.000 0.030 0.000 1.020 130 A HN 0.696 nan 8.150 nan 0.000 0.494 131 T N -1.599 112.958 114.554 0.006 0.000 2.912 131 T HA 0.517 4.868 4.350 0.001 0.000 0.299 131 T C -0.538 174.165 174.700 0.005 0.000 1.052 131 T CA -0.735 61.370 62.100 0.007 0.000 0.996 131 T CB 0.826 69.695 68.868 0.002 0.000 1.070 131 T HN 0.746 nan 8.240 nan 0.000 0.465 132 V N 2.756 122.676 119.914 0.011 0.000 2.509 132 V HA 0.404 4.524 4.120 0.001 0.000 0.297 132 V C 1.812 177.906 176.094 -0.001 0.000 1.014 132 V CA 1.572 63.877 62.300 0.008 0.000 1.127 132 V CB -0.235 31.596 31.823 0.013 0.000 0.925 132 V HN 1.601 nan 8.190 nan 0.000 0.480 133 G N 3.847 112.643 108.800 -0.007 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 0.229 175.117 174.900 -0.020 0.000 0.987 133 G CA 0.179 45.271 45.100 -0.012 0.000 0.635 133 G HN 0.730 nan 8.290 nan 0.000 0.520 134 M N 1.697 121.282 119.600 -0.024 0.000 2.249 134 M HA 0.562 5.043 4.480 0.001 0.000 0.340 134 M C 0.699 176.968 176.300 -0.052 0.000 1.166 134 M CA 0.508 55.787 55.300 -0.035 0.000 1.115 134 M CB 0.686 33.264 32.600 -0.036 0.000 1.606 134 M HN 0.807 nan 8.290 nan 0.000 0.448 135 A N 5.528 128.314 122.820 -0.057 0.000 2.276 135 A HA 0.609 4.929 4.320 0.001 0.000 0.300 135 A C -0.656 176.857 177.584 -0.119 0.000 1.235 135 A CA -0.583 51.408 52.037 -0.076 0.000 0.867 135 A CB 0.157 19.120 19.000 -0.061 0.000 1.137 135 A HN 0.919 nan 8.150 nan 0.000 0.527 136 V N 0.124 119.941 119.914 -0.162 0.000 3.040 136 V HA 0.958 5.079 4.120 0.001 0.000 0.312 136 V C -0.315 175.593 176.094 -0.310 0.000 1.115 136 V CA -0.518 61.629 62.300 -0.255 0.000 0.998 136 V CB 1.720 33.377 31.823 -0.278 0.000 1.042 136 V HN 0.755 nan 8.190 nan 0.000 0.433 137 T N 2.335 116.589 114.554 -0.501 0.000 2.909 137 T HA 0.675 5.026 4.350 0.001 0.000 0.299 137 T C -0.793 173.631 174.700 -0.460 0.000 1.073 137 T CA -0.588 61.205 62.100 -0.512 0.000 0.999 137 T CB 2.020 70.391 68.868 -0.829 0.000 1.098 137 T HN 1.017 nan 8.240 nan 0.000 0.477 138 R N 1.317 121.737 120.500 -0.133 0.000 2.807 138 R HA 0.751 5.092 4.340 0.001 0.000 0.276 138 R C -1.240 175.149 176.300 0.148 0.000 0.979 138 R CA -0.918 55.219 56.100 0.062 0.000 0.928 138 R CB 1.726 32.137 30.300 0.186 0.000 1.191 138 R HN 0.637 nan 8.270 nan 0.000 0.471 139 R N 1.725 122.327 120.500 0.170 0.000 2.533 139 R HA 0.494 4.834 4.340 0.001 0.000 0.288 139 R C -1.657 174.683 176.300 0.068 0.000 1.039 139 R CA -0.524 55.649 56.100 0.122 0.000 0.909 139 R CB 2.132 32.506 30.300 0.123 0.000 1.195 139 R HN 0.824 nan 8.270 nan 0.000 0.438 140 G N 0.202 109.040 108.800 0.063 0.000 2.696 140 G HA2 0.224 4.185 3.960 0.001 0.000 0.295 140 G HA3 0.224 4.185 3.960 0.001 0.000 0.295 140 G C 0.401 175.309 174.900 0.014 0.000 1.398 140 G CA -0.276 44.843 45.100 0.032 0.000 0.920 140 G HN 0.584 nan 8.290 nan 0.000 0.492 141 S N -0.274 115.414 115.700 -0.021 0.000 2.447 141 S HA -0.081 4.390 4.470 0.001 0.000 0.233 141 S C 1.781 176.380 174.600 -0.001 0.000 1.006 141 S CA 2.149 60.332 58.200 -0.028 0.000 0.957 141 S CB -0.102 63.052 63.200 -0.077 0.000 0.773 141 S HN 0.432 nan 8.310 nan 0.000 0.507 142 T N 1.782 116.342 114.554 0.011 0.000 2.983 142 T HA 0.139 4.490 4.350 0.001 0.000 0.250 142 T C 1.113 175.844 174.700 0.052 0.000 1.037 142 T CA 1.173 63.288 62.100 0.026 0.000 1.142 142 T CB -0.144 68.735 68.868 0.018 0.000 0.876 142 T HN 0.801 nan 8.240 nan 0.000 0.455 157 T N 1.480 115.976 114.554 -0.096 0.000 2.799 157 T HA 0.680 5.031 4.350 0.001 0.000 0.286 157 T C -0.892 173.574 174.700 -0.389 0.000 0.973 157 T CA -0.106 61.932 62.100 -0.103 0.000 1.035 157 T CB 0.606 69.437 68.868 -0.063 0.000 0.932 157 T HN 0.428 nan 8.240 nan 0.000 0.469 158 H N 0.933 120.008 119.070 0.009 0.000 2.806 158 H HA 0.516 5.072 4.556 0.001 0.000 0.367 158 H C -0.565 174.738 175.328 -0.043 0.000 1.136 158 H CA -0.580 55.465 56.048 -0.006 0.000 1.178 158 H CB 2.248 32.018 29.762 0.013 0.000 1.718 158 H HN 0.531 nan 8.280 nan 0.000 0.540 159 S N 0.318 116.048 115.700 0.049 0.000 2.726 159 S HA 0.882 5.353 4.470 0.001 0.000 0.308 159 S C 0.393 174.984 174.600 -0.014 0.000 1.115 159 S CA -0.271 57.908 58.200 -0.034 0.000 0.965 159 S CB 2.540 65.697 63.200 -0.071 0.000 1.145 159 S HN 0.930 nan 8.310 nan 0.000 0.532 160 G N 0.135 108.903 108.800 -0.054 0.000 2.348 160 G HA2 0.516 4.477 3.960 0.001 0.000 0.296 160 G HA3 0.516 4.477 3.960 0.001 0.000 0.296 160 G C -1.638 173.225 174.900 -0.061 0.000 1.258 160 G CA -0.544 44.532 45.100 -0.039 0.000 0.868 160 G HN 0.693 nan 8.290 nan 0.000 0.488 161 S N -1.549 114.122 115.700 -0.049 0.000 2.634 161 S HA 0.705 5.176 4.470 0.001 0.000 0.296 161 S C -0.434 174.138 174.600 -0.047 0.000 1.104 161 S CA -0.556 57.614 58.200 -0.051 0.000 0.920 161 S CB 1.937 65.117 63.200 -0.034 0.000 1.111 161 S HN 0.788 nan 8.310 nan 0.000 0.493 162 V N 2.564 122.452 119.914 -0.042 0.000 2.432 162 V HA 0.255 4.376 4.120 0.001 0.000 0.271 162 V C 1.434 177.523 176.094 -0.008 0.000 1.046 162 V CA 0.057 62.344 62.300 -0.021 0.000 0.945 162 V CB 0.668 32.482 31.823 -0.014 0.000 0.992 162 V HN 1.180 nan 8.190 nan 0.000 0.471 163 T N 1.064 115.616 114.554 -0.003 0.000 3.014 163 T HA 0.603 4.954 4.350 0.001 0.000 0.250 163 T C 0.408 175.119 174.700 0.018 0.000 1.060 163 T CA 0.511 62.611 62.100 -0.001 0.000 1.040 163 T CB 0.480 69.338 68.868 -0.016 0.000 0.971 163 T HN 1.083 nan 8.240 nan 0.000 0.497 164 A N 0.238 123.080 122.820 0.037 0.000 2.586 164 A HA 0.699 5.020 4.320 0.001 0.000 0.291 164 A C -1.776 175.861 177.584 0.088 0.000 1.062 164 A CA -1.032 51.042 52.037 0.061 0.000 0.666 164 A CB 0.639 19.683 19.000 0.074 0.000 1.281 164 A HN 0.297 nan 8.150 nan 0.000 0.421 165 L N 0.468 121.742 121.223 0.085 0.000 2.279 165 L HA 0.573 4.914 4.340 0.001 0.000 0.262 165 L C 0.992 177.923 176.870 0.101 0.000 1.019 165 L CA -0.981 53.916 54.840 0.095 0.000 0.823 165 L CB 1.227 43.328 42.059 0.070 0.000 1.358 165 L HN 0.946 nan 8.230 nan 0.000 0.432 166 N N 0.594 119.357 118.700 0.105 0.000 2.710 166 N HA -0.186 4.555 4.740 0.001 0.000 0.249 166 N C -0.214 175.357 175.510 0.101 0.000 1.059 166 N CA 0.502 53.611 53.050 0.099 0.000 0.720 166 N CB -0.159 38.373 38.487 0.075 0.000 0.983 166 N HN 0.724 nan 8.380 nan 0.000 0.544 167 A N 0.403 123.298 122.820 0.125 0.000 2.401 167 A HA 0.343 4.664 4.320 0.001 0.000 0.259 167 A C 0.581 178.149 177.584 -0.028 0.000 1.103 167 A CA 0.339 52.434 52.037 0.097 0.000 0.789 167 A CB 0.520 19.669 19.000 0.249 0.000 1.035 167 A HN 0.215 nan 8.150 nan 0.000 0.491 168 T N 2.547 117.053 114.554 -0.080 0.000 2.749 168 T HA 0.438 4.789 4.350 0.001 0.000 0.295 168 T C -0.196 174.232 174.700 -0.454 0.000 0.936 168 T CA -0.052 61.920 62.100 -0.215 0.000 1.060 168 T CB 0.438 69.267 68.868 -0.065 0.000 0.904 168 T HN 0.400 nan 8.240 nan 0.000 0.500 169 V N 4.670 124.189 119.914 -0.658 0.000 2.378 169 V HA 0.393 4.514 4.120 0.001 0.000 0.288 169 V C 0.060 175.653 176.094 -0.835 0.000 1.016 169 V CA -1.081 60.680 62.300 -0.899 0.000 0.840 169 V CB 1.316 32.399 31.823 -1.234 0.000 0.994 169 V HN 0.813 nan 8.190 nan 0.000 0.431 170 N N 3.305 121.619 118.700 -0.644 0.000 2.501 170 N HA 0.321 5.061 4.740 0.001 0.000 0.245 170 N C -0.022 175.261 175.510 -0.379 0.000 0.974 170 N CA -0.407 52.365 53.050 -0.463 0.000 0.941 170 N CB 0.701 39.024 38.487 -0.273 0.000 1.122 170 N HN 0.518 nan 8.380 nan 0.000 0.507 171 Y N 2.648 122.861 120.300 -0.146 0.000 2.529 171 Y HA 0.319 4.871 4.550 0.002 0.000 0.290 171 Y C 1.577 177.443 175.900 -0.056 0.000 1.177 171 Y CA 0.478 58.529 58.100 -0.081 0.000 1.305 171 Y CB -0.222 38.220 38.460 -0.031 0.000 1.047 171 Y HN 0.699 nan 8.280 nan 0.000 0.522 172 G N -0.985 107.849 108.800 0.056 0.000 2.663 172 G HA2 0.234 4.195 3.960 0.001 0.000 0.686 172 G HA3 0.234 4.195 3.960 0.001 0.000 0.686 172 G C 0.334 175.253 174.900 0.031 0.000 1.246 172 G CA -0.481 44.637 45.100 0.029 0.000 0.795 172 G HN 0.911 nan 8.290 nan 0.000 0.627 173 G N -0.683 108.124 108.800 0.012 0.000 2.356 173 G HA2 0.378 4.339 3.960 0.001 0.000 0.296 173 G HA3 0.378 4.339 3.960 0.001 0.000 0.296 173 G C 2.195 177.099 174.900 0.005 0.000 1.022 173 G CA 1.180 46.287 45.100 0.012 0.000 0.961 173 G HN 3.117 nan 8.290 nan 0.000 0.510 174 G N -0.972 107.820 108.800 -0.014 0.000 2.168 174 G HA2 -0.269 3.692 3.960 0.001 0.000 0.263 174 G HA3 -0.269 3.692 3.960 0.001 0.000 0.263 174 G C 0.143 175.004 174.900 -0.065 0.000 0.977 174 G CA 0.572 45.653 45.100 -0.031 0.000 0.659 174 G HN 0.848 nan 8.290 nan 0.000 0.533 175 D N 0.994 121.360 120.400 -0.055 0.000 2.563 175 D HA 0.413 5.054 4.640 0.001 0.000 0.222 175 D C 0.462 176.659 176.300 -0.172 0.000 1.145 175 D CA 0.052 53.979 54.000 -0.122 0.000 1.001 175 D CB 1.110 41.928 40.800 0.029 0.000 1.049 175 D HN 0.185 nan 8.370 nan 0.000 0.515 176 V N 1.365 121.114 119.914 -0.274 0.000 2.532 176 V HA 0.413 4.534 4.120 0.001 0.000 0.295 176 V C 0.554 176.288 176.094 -0.601 0.000 1.041 176 V CA -0.857 61.169 62.300 -0.457 0.000 0.926 176 V CB 1.929 33.446 31.823 -0.511 0.000 0.992 176 V HN 0.253 nan 8.190 nan 0.000 0.457 177 V N 2.721 122.235 119.914 -0.666 0.000 2.769 177 V HA 0.772 4.893 4.120 0.001 0.000 0.312 177 V C -1.442 174.268 176.094 -0.641 0.000 1.061 177 V CA -0.587 61.426 62.300 -0.479 0.000 0.931 177 V CB 1.805 33.531 31.823 -0.162 0.000 1.010 177 V HN 0.675 nan 8.190 nan 0.000 0.433 178 Y N 1.394 121.643 120.300 -0.084 0.000 2.630 178 Y HA 0.788 5.339 4.550 0.001 0.000 0.337 178 Y C 1.217 177.112 175.900 -0.008 0.000 1.051 178 Y CA -0.179 57.884 58.100 -0.062 0.000 1.121 178 Y CB 1.907 40.337 38.460 -0.052 0.000 1.299 178 Y HN 1.233 nan 8.280 nan 0.000 0.498 179 G N 1.410 110.322 108.800 0.187 0.000 2.323 179 G HA2 -0.224 3.737 3.960 0.001 0.000 0.292 179 G HA3 -0.224 3.737 3.960 0.001 0.000 0.292 179 G C -0.499 174.488 174.900 0.144 0.000 1.040 179 G CA -0.202 44.983 45.100 0.141 0.000 0.942 179 G HN 0.207 nan 8.290 nan 0.000 0.506 180 M N -0.299 119.385 119.600 0.140 0.000 2.367 180 M HA 0.495 4.976 4.480 0.001 0.000 0.339 180 M C 0.991 177.444 176.300 0.255 0.000 1.177 180 M CA -1.460 53.958 55.300 0.196 0.000 1.068 180 M CB 1.141 33.833 32.600 0.153 0.000 1.602 180 M HN 0.109 nan 8.290 nan 0.000 0.457 181 I N 2.206 122.959 120.570 0.304 0.000 2.416 181 I HA 0.239 4.410 4.170 0.001 0.000 0.288 181 I C 0.625 176.953 176.117 0.353 0.000 1.051 181 I CA -0.306 61.167 61.300 0.288 0.000 1.375 181 I CB 0.455 38.628 38.000 0.290 0.000 1.407 181 I HN 0.580 nan 8.210 nan 0.000 0.516 182 R N 5.260 125.894 120.500 0.223 0.000 2.474 182 R HA 0.622 4.962 4.340 0.001 0.000 0.295 182 R C -0.522 175.777 176.300 -0.001 0.000 0.980 182 R CA -0.264 55.853 56.100 0.028 0.000 0.934 182 R CB 1.485 31.806 30.300 0.035 0.000 1.101 182 R HN 0.826 nan 8.270 nan 0.000 0.469 183 T N 0.156 114.674 114.554 -0.059 0.000 2.812 183 T HA 0.408 4.759 4.350 0.001 0.000 0.294 183 T C -0.707 173.955 174.700 -0.063 0.000 1.159 183 T CA -1.141 60.952 62.100 -0.012 0.000 1.008 183 T CB 1.290 70.208 68.868 0.084 0.000 1.289 183 T HN 0.719 nan 8.240 nan 0.000 0.514 191 c N 2.723 121.306 118.600 -0.028 0.000 2.452 191 c HA 0.811 5.382 4.570 0.001 0.000 0.358 191 c C -2.387 171.661 174.090 -0.070 0.000 1.404 191 c CA -1.905 54.372 56.329 -0.087 0.000 2.242 191 c CB 0.554 42.950 42.510 -0.189 0.000 2.090 191 c HN 0.656 nan 8.230 nan 0.000 0.596 192 P HA 0.391 nan 4.420 nan 0.000 0.276 192 P C 0.810 178.110 177.300 -0.000 0.000 1.253 192 P CA 2.025 65.121 63.100 -0.006 0.000 0.766 192 P CB 0.480 32.176 31.700 -0.006 0.000 0.845 193 G N 3.431 112.231 108.800 -0.000 0.000 2.253 193 G HA2 -0.184 3.777 3.960 0.001 0.000 0.209 193 G HA3 -0.184 3.777 3.960 0.001 0.000 0.209 193 G C 0.723 175.611 174.900 -0.021 0.000 0.997 193 G CA -0.213 44.879 45.100 -0.014 0.000 0.640 193 G HN 0.439 nan 8.290 nan 0.000 0.496 194 D N 0.994 121.393 120.400 -0.003 0.000 2.348 194 D HA 0.218 4.859 4.640 0.001 0.000 0.211 194 D C 1.367 177.672 176.300 0.007 0.000 0.998 194 D CA 0.642 54.645 54.000 0.005 0.000 0.873 194 D CB 0.189 41.005 40.800 0.027 0.000 0.925 194 D HN 0.309 nan 8.370 nan 0.000 0.524 195 S N -0.511 115.200 115.700 0.019 0.000 2.599 195 S HA 0.210 4.681 4.470 0.001 0.000 0.303 195 S C 1.542 176.127 174.600 -0.025 0.000 1.267 195 S CA 1.043 59.272 58.200 0.049 0.000 1.055 195 S CB 0.443 63.720 63.200 0.129 0.000 0.790 195 S HN 0.514 nan 8.310 nan 0.000 0.500 196 G N 2.761 111.554 108.800 -0.012 0.000 2.212 196 G HA2 -0.215 3.746 3.960 0.001 0.000 0.266 196 G HA3 -0.215 3.746 3.960 0.001 0.000 0.266 196 G C 0.473 175.351 174.900 -0.037 0.000 0.978 196 G CA 0.161 45.241 45.100 -0.033 0.000 0.632 196 G HN 1.163 nan 8.290 nan 0.000 0.537 197 G N 0.682 109.468 108.800 -0.023 0.000 2.636 197 G HA2 0.541 4.502 3.960 0.001 0.000 0.246 197 G HA3 0.541 4.502 3.960 0.001 0.000 0.246 197 G C -1.705 173.151 174.900 -0.074 0.000 1.216 197 G CA -0.170 44.890 45.100 -0.067 0.000 0.854 197 G HN 0.329 nan 8.290 nan 0.000 0.572 198 P HA 0.234 nan 4.420 nan 0.000 0.275 198 P C -0.817 176.506 177.300 0.038 0.000 1.228 198 P CA -0.427 62.421 63.100 -0.420 0.000 0.786 198 P CB 1.599 32.801 31.700 -0.830 0.000 0.927 199 L N 5.253 126.558 121.223 0.135 0.000 2.319 199 L HA 0.499 4.840 4.340 0.001 0.000 0.281 199 L C -0.829 176.187 176.870 0.243 0.000 1.005 199 L CA -0.682 54.156 54.840 -0.003 0.000 0.828 199 L CB 0.549 42.233 42.059 -0.626 0.000 1.227 199 L HN 0.369 nan 8.230 nan 0.000 0.415 200 Y N 1.922 122.238 120.300 0.027 0.000 2.698 200 Y HA 0.864 5.415 4.550 0.002 0.000 0.332 200 Y C -0.800 175.097 175.900 -0.006 0.000 1.119 200 Y CA -1.596 56.544 58.100 0.067 0.000 1.109 200 Y CB 1.646 40.194 38.460 0.146 0.000 1.308 200 Y HN 0.407 nan 8.280 nan 0.000 0.499 201 S N 1.195 116.946 115.700 0.085 0.000 2.609 201 S HA 0.580 5.051 4.470 0.001 0.000 0.250 201 S C -0.345 174.312 174.600 0.096 0.000 1.112 201 S CA 0.130 58.319 58.200 -0.018 0.000 1.102 201 S CB -0.311 62.871 63.200 -0.029 0.000 1.124 201 S HN 2.108 nan 8.310 nan 0.000 0.460 208 R N 1.682 122.237 120.500 0.092 0.000 2.265 208 R HA 0.803 5.144 4.340 0.001 0.000 0.319 208 R C 0.103 176.455 176.300 0.086 0.000 1.006 208 R CA -0.284 55.845 56.100 0.049 0.000 0.880 208 R CB 1.294 31.611 30.300 0.028 0.000 1.077 208 R HN 0.402 nan 8.270 nan 0.000 0.454 209 A N 4.037 126.825 122.820 -0.054 0.000 2.366 209 A HA 0.271 4.592 4.320 0.001 0.000 0.272 209 A C 0.681 178.233 177.584 -0.054 0.000 1.135 209 A CA -0.376 51.567 52.037 -0.156 0.000 0.804 209 A CB 0.236 18.662 19.000 -0.958 0.000 1.064 209 A HN 0.699 nan 8.150 nan 0.000 0.499 210 I N 1.174 121.827 120.570 0.138 0.000 3.812 210 I HA 0.277 4.447 4.170 0.001 0.000 0.292 210 I C 1.178 177.395 176.117 0.167 0.000 1.206 210 I CA 1.275 62.630 61.300 0.092 0.000 1.370 210 I CB -0.682 37.343 38.000 0.041 0.000 1.328 210 I HN 0.722 nan 8.210 nan 0.000 0.453 211 G N 1.173 110.160 108.800 0.311 0.000 2.619 211 G HA2 0.663 4.624 3.960 0.001 0.000 0.305 211 G HA3 0.663 4.624 3.960 0.001 0.000 0.305 211 G C -1.878 173.306 174.900 0.474 0.000 1.330 211 G CA -0.479 44.835 45.100 0.355 0.000 0.789 211 G HN -0.046 nan 8.290 nan 0.000 0.487 212 L N 0.516 122.019 121.223 0.466 0.000 2.386 212 L HA 0.463 4.803 4.340 0.001 0.000 0.271 212 L C 0.144 177.266 176.870 0.419 0.000 0.993 212 L CA -0.866 54.204 54.840 0.384 0.000 0.819 212 L CB 2.373 44.609 42.059 0.295 0.000 1.294 212 L HN 0.468 nan 8.230 nan 0.000 0.414 213 T N 0.555 115.300 114.554 0.320 0.000 2.831 213 T HA -0.016 4.335 4.350 0.001 0.000 0.291 213 T C 0.870 175.564 174.700 -0.011 0.000 0.981 213 T CA 0.343 62.444 62.100 0.002 0.000 1.174 213 T CB 1.054 69.943 68.868 0.035 0.000 0.929 213 T HN 0.769 nan 8.240 nan 0.000 0.532 214 S N 2.333 117.984 115.700 -0.082 0.000 2.517 214 S HA 0.563 5.033 4.470 0.001 0.000 0.228 214 S C 0.913 175.550 174.600 0.061 0.000 1.060 214 S CA 0.668 58.954 58.200 0.143 0.000 0.937 214 S CB 0.072 63.423 63.200 0.252 0.000 0.840 214 S HN 1.059 nan 8.310 nan 0.000 0.546 215 G N -1.516 107.325 108.800 0.068 0.000 2.325 215 G HA2 0.524 4.484 3.960 0.001 0.000 0.295 215 G HA3 0.524 4.484 3.960 0.001 0.000 0.295 215 G C -0.219 174.832 174.900 0.252 0.000 1.274 215 G CA 0.015 45.185 45.100 0.117 0.000 0.857 215 G HN 1.243 nan 8.290 nan 0.000 0.499 216 G N -1.386 107.590 108.800 0.293 0.000 2.441 216 G HA2 0.723 4.684 3.960 0.001 0.000 0.222 216 G HA3 0.723 4.684 3.960 0.001 0.000 0.222 216 G C -0.327 174.678 174.900 0.175 0.000 1.254 216 G CA 0.994 46.284 45.100 0.318 0.000 0.959 216 G HN 2.290 nan 8.290 nan 0.000 0.474 217 S N -1.476 114.281 115.700 0.096 0.000 2.732 217 S HA 0.982 5.453 4.470 0.001 0.000 0.293 217 S C 0.500 175.107 174.600 0.012 0.000 1.159 217 S CA 0.488 58.722 58.200 0.057 0.000 0.847 217 S CB 1.436 64.676 63.200 0.066 0.000 1.169 217 S HN 2.927 nan 8.310 nan 0.000 0.501 218 G N 0.913 109.717 108.800 0.005 0.000 2.760 218 G HA2 0.119 4.080 3.960 0.001 0.000 0.246 218 G HA3 0.119 4.080 3.960 0.001 0.000 0.246 218 G C -0.838 174.048 174.900 -0.023 0.000 1.359 218 G CA -0.061 45.031 45.100 -0.012 0.000 0.861 218 G HN 1.864 nan 8.290 nan 0.000 0.541 219 N N -3.336 115.343 118.700 -0.036 0.000 3.204 219 N HA 0.568 5.309 4.740 0.001 0.000 0.285 219 N C 0.597 176.060 175.510 -0.078 0.000 1.536 219 N CA -0.121 52.899 53.050 -0.051 0.000 0.832 219 N CB 0.907 39.373 38.487 -0.036 0.000 1.645 219 N HN 0.714 nan 8.380 nan 0.000 0.586 220 c N -0.990 117.543 118.600 -0.111 0.000 2.562 220 c HA 0.232 4.803 4.570 0.001 0.000 0.266 220 c C 2.355 176.399 174.090 -0.077 0.000 1.382 220 c CA 0.397 56.627 56.329 -0.165 0.000 1.742 220 c CB -1.411 40.912 42.510 -0.313 0.000 1.812 220 c HN 0.805 nan 8.230 nan 0.000 0.559 221 S N 0.562 116.238 115.700 -0.041 0.000 2.371 221 S HA -0.045 4.426 4.470 0.001 0.000 0.219 221 S C 2.007 176.599 174.600 -0.013 0.000 1.040 221 S CA 1.371 59.563 58.200 -0.014 0.000 0.958 221 S CB -0.041 63.154 63.200 -0.008 0.000 0.860 221 S HN 0.582 nan 8.310 nan 0.000 0.487 222 S N 0.383 116.072 115.700 -0.018 0.000 2.528 222 S HA 0.460 4.931 4.470 0.001 0.000 0.219 222 S C 0.730 175.319 174.600 -0.019 0.000 0.985 222 S CA 0.410 58.602 58.200 -0.014 0.000 0.914 222 S CB 0.225 63.418 63.200 -0.012 0.000 0.776 222 S HN 0.955 nan 8.310 nan 0.000 0.526 223 G N -0.134 108.647 108.800 -0.031 0.000 2.692 223 G HA2 0.354 4.314 3.960 0.001 0.000 0.686 223 G HA3 0.354 4.314 3.960 0.001 0.000 0.686 223 G C -0.341 174.536 174.900 -0.038 0.000 1.243 223 G CA -0.704 44.375 45.100 -0.035 0.000 0.782 223 G HN 0.783 nan 8.290 nan 0.000 0.625 224 G N -1.132 107.641 108.800 -0.046 0.000 2.619 224 G HA2 0.897 4.857 3.960 0.001 0.000 0.305 224 G HA3 0.897 4.857 3.960 0.001 0.000 0.305 224 G C -0.927 173.932 174.900 -0.068 0.000 1.330 224 G CA 0.590 45.662 45.100 -0.047 0.000 0.789 224 G HN 1.319 nan 8.290 nan 0.000 0.487 225 T N 0.770 115.268 114.554 -0.093 0.000 2.824 225 T HA 0.702 5.052 4.350 0.001 0.000 0.282 225 T C -0.789 173.756 174.700 -0.258 0.000 0.993 225 T CA -0.199 61.782 62.100 -0.198 0.000 0.967 225 T CB 1.629 70.353 68.868 -0.240 0.000 0.960 225 T HN 0.555 nan 8.240 nan 0.000 0.441 226 T N 3.368 117.731 114.554 -0.317 0.000 2.879 226 T HA 0.585 4.935 4.350 0.001 0.000 0.290 226 T C -0.977 173.491 174.700 -0.387 0.000 0.993 226 T CA -0.516 61.405 62.100 -0.298 0.000 0.975 226 T CB 0.526 69.285 68.868 -0.182 0.000 0.981 226 T HN 0.318 nan 8.240 nan 0.000 0.439 227 F N 2.533 122.340 119.950 -0.239 0.000 2.421 227 F HA 0.731 5.259 4.527 0.001 0.000 0.337 227 F C -0.296 175.286 175.800 -0.363 0.000 1.105 227 F CA -1.052 56.880 58.000 -0.113 0.000 1.049 227 F CB 0.989 39.961 39.000 -0.046 0.000 1.139 227 F HN 0.446 nan 8.300 nan 0.000 0.479 228 F N 0.435 120.561 119.950 0.293 0.000 2.577 228 F HA 0.447 4.975 4.527 0.001 0.000 0.318 228 F C -0.298 175.641 175.800 0.232 0.000 1.065 228 F CA -1.177 56.964 58.000 0.234 0.000 0.929 228 F CB 1.856 40.959 39.000 0.172 0.000 1.237 228 F HN 0.288 nan 8.300 nan 0.000 0.468 229 Q N 3.936 123.979 119.800 0.404 0.000 2.274 229 Q HA 0.448 4.789 4.340 0.001 0.000 0.256 229 Q C -2.783 173.406 176.000 0.314 0.000 0.927 229 Q CA -2.042 53.963 55.803 0.338 0.000 0.939 229 Q CB 1.491 30.439 28.738 0.351 0.000 1.201 229 Q HN 0.117 nan 8.270 nan 0.000 0.426 230 P HA -0.111 nan 4.420 nan 0.000 0.263 230 P C 0.041 177.426 177.300 0.141 0.000 1.195 230 P CA 0.128 63.331 63.100 0.173 0.000 0.762 230 P CB 0.967 32.744 31.700 0.127 0.000 0.799 231 V N 3.563 123.547 119.914 0.117 0.000 3.041 231 V HA -0.142 3.979 4.120 0.001 0.000 0.260 231 V C 1.928 177.991 176.094 -0.051 0.000 1.105 231 V CA 2.431 64.769 62.300 0.062 0.000 1.125 231 V CB -1.228 30.640 31.823 0.075 0.000 0.730 231 V HN 0.675 nan 8.190 nan 0.000 0.479 232 T N -2.768 111.762 114.554 -0.041 0.000 2.746 232 T HA -0.194 4.157 4.350 0.001 0.000 0.267 232 T C 1.763 176.403 174.700 -0.100 0.000 1.039 232 T CA 1.422 63.480 62.100 -0.070 0.000 1.142 232 T CB -0.430 68.412 68.868 -0.042 0.000 0.866 232 T HN 0.505 nan 8.240 nan 0.000 0.444 233 E N 2.045 122.200 120.200 -0.076 0.000 2.118 233 E HA -0.038 4.313 4.350 0.001 0.000 0.195 233 E C 2.009 178.381 176.600 -0.380 0.000 0.992 233 E CA 1.227 57.558 56.400 -0.115 0.000 0.804 233 E CB -0.456 29.264 29.700 0.034 0.000 0.741 233 E HN 0.703 nan 8.360 nan 0.000 0.458 234 A N 0.917 123.424 122.820 -0.522 0.000 2.426 234 A HA 0.097 4.418 4.320 0.001 0.000 0.247 234 A C 1.467 178.723 177.584 -0.546 0.000 1.389 234 A CA 0.850 52.304 52.037 -0.971 0.000 1.129 234 A CB -0.539 17.974 19.000 -0.812 0.000 0.928 234 A HN 0.147 nan 8.150 nan 0.000 0.557 235 S N -0.940 114.644 115.700 -0.193 0.000 2.821 235 S HA -0.450 4.021 4.470 0.001 0.000 0.364 235 S C 1.956 176.453 174.600 -0.173 0.000 1.615 235 S CA 2.668 60.780 58.200 -0.146 0.000 1.180 235 S CB -1.083 62.050 63.200 -0.112 0.000 1.129 235 S HN 1.583 nan 8.310 nan 0.000 0.503 236 A N -1.179 121.452 122.820 -0.314 0.000 1.972 236 A HA 0.009 4.329 4.320 0.001 0.000 0.219 236 A C 1.613 179.015 177.584 -0.303 0.000 1.169 236 A CA 1.922 53.739 52.037 -0.367 0.000 0.635 236 A CB -0.523 18.101 19.000 -0.628 0.000 0.810 236 A HN 0.777 nan 8.150 nan 0.000 0.446 237 Y N -1.514 118.701 120.300 -0.141 0.000 2.444 237 Y HA 0.392 4.943 4.550 0.002 0.000 0.249 237 Y C 1.715 177.525 175.900 -0.150 0.000 1.134 237 Y CA -0.554 57.450 58.100 -0.160 0.000 1.261 237 Y CB -0.373 37.943 38.460 -0.241 0.000 1.143 237 Y HN 0.395 nan 8.280 nan 0.000 0.523 238 G N 1.167 109.963 108.800 -0.007 0.000 2.246 238 G HA2 -0.180 3.781 3.960 0.001 0.000 0.273 238 G HA3 -0.180 3.781 3.960 0.001 0.000 0.273 238 G C 0.071 174.960 174.900 -0.017 0.000 1.055 238 G CA 0.389 45.480 45.100 -0.015 0.000 0.851 238 G HN 0.424 nan 8.290 nan 0.000 0.500 239 V N -3.512 116.391 119.914 -0.018 0.000 3.229 239 V HA 1.038 5.159 4.120 0.001 0.000 0.310 239 V C 0.334 176.431 176.094 0.006 0.000 1.206 239 V CA -0.089 62.208 62.300 -0.005 0.000 1.051 239 V CB 1.845 33.658 31.823 -0.016 0.000 1.183 239 V HN 1.595 nan 8.190 nan 0.000 0.466 240 S N -0.830 114.896 115.700 0.044 0.000 2.570 240 S HA 0.715 5.186 4.470 0.001 0.000 0.270 240 S C -0.591 174.075 174.600 0.110 0.000 1.149 240 S CA -0.233 57.993 58.200 0.043 0.000 0.837 240 S CB 1.004 64.219 63.200 0.024 0.000 1.124 240 S HN 2.189 nan 8.310 nan 0.000 0.465 241 V N 0.486 120.422 119.914 0.037 0.000 3.051 241 V HA 0.779 4.900 4.120 0.001 0.000 0.306 241 V C -0.441 175.721 176.094 0.112 0.000 1.083 241 V CA -0.154 62.149 62.300 0.006 0.000 1.104 241 V CB -0.208 31.533 31.823 -0.137 0.000 1.027 241 V HN 1.290 nan 8.190 nan 0.000 0.483 242 Y N 0.000 120.330 120.300 0.050 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 242 Y CB 0.000 38.524 38.460 0.107 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758