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 1sgq_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 TFFQPVTEAV 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 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 38.020 38.000 0.033 0.000 1.214 17 S N 4.150 119.819 115.700 -0.050 0.000 2.732 17 S HA 0.790 5.261 4.470 0.001 0.000 0.293 17 S C -0.079 174.443 174.600 -0.129 0.000 1.159 17 S CA -0.235 57.922 58.200 -0.072 0.000 0.847 17 S CB 1.465 64.623 63.200 -0.071 0.000 1.169 17 S HN 1.048 nan 8.310 nan 0.000 0.501 18 G N -0.304 108.397 108.800 -0.165 0.000 2.272 18 G HA2 0.505 4.466 3.960 0.001 0.000 0.247 18 G HA3 0.505 4.466 3.960 0.001 0.000 0.247 18 G C 0.733 175.508 174.900 -0.208 0.000 1.272 18 G CA 0.381 45.325 45.100 -0.260 0.000 0.921 18 G HN 1.872 nan 8.290 nan 0.000 0.495 30 A N 0.842 123.614 122.820 -0.081 0.000 2.498 30 A HA 0.563 4.883 4.320 0.001 0.000 0.239 30 A C 0.354 177.854 177.584 -0.140 0.000 1.068 30 A CA 0.092 52.035 52.037 -0.155 0.000 0.766 30 A CB -0.192 18.731 19.000 -0.127 0.000 1.003 30 A HN 0.494 nan 8.150 nan 0.000 0.497 31 I N -1.326 119.112 120.570 -0.220 0.000 2.647 31 I HA 0.767 4.938 4.170 0.001 0.000 0.295 31 I C -1.649 174.526 176.117 0.097 0.000 1.078 31 I CA -0.953 60.379 61.300 0.053 0.000 1.048 31 I CB 2.052 40.027 38.000 -0.041 0.000 1.239 31 I HN 0.527 nan 8.210 nan 0.000 0.421 32 Y N 3.126 123.748 120.300 0.538 0.000 2.406 32 Y HA 0.637 5.189 4.550 0.003 0.000 0.340 32 Y C 0.451 176.485 175.900 0.224 0.000 0.975 32 Y CA -0.503 57.818 58.100 0.368 0.000 1.056 32 Y CB 2.328 40.939 38.460 0.252 0.000 1.210 32 Y HN 0.839 nan 8.280 nan 0.000 0.448 33 S N 0.176 115.842 115.700 -0.058 0.000 2.721 33 S HA 0.623 5.093 4.470 0.001 0.000 0.296 33 S C 0.078 174.652 174.600 -0.044 0.000 1.093 33 S CA -0.804 57.059 58.200 -0.561 0.000 0.959 33 S CB 1.232 63.623 63.200 -1.348 0.000 1.301 33 S HN 0.489 nan 8.310 nan 0.000 0.550 40 G N 0.850 109.671 108.800 0.036 0.000 2.435 40 G HA2 0.605 4.565 3.960 0.001 0.000 0.296 40 G HA3 0.605 4.565 3.960 0.001 0.000 0.296 40 G C -2.141 172.821 174.900 0.102 0.000 1.240 40 G CA -0.635 44.510 45.100 0.075 0.000 0.872 40 G HN 0.469 nan 8.290 nan 0.000 0.480 41 R N -1.066 119.458 120.500 0.040 0.000 2.621 41 R HA 0.732 5.073 4.340 0.001 0.000 0.292 41 R C -0.903 175.371 176.300 -0.044 0.000 0.969 41 R CA -0.393 55.639 56.100 -0.114 0.000 0.887 41 R CB 1.521 31.628 30.300 -0.322 0.000 1.180 41 R HN 0.683 nan 8.270 nan 0.000 0.450 42 c N 0.558 119.144 118.600 -0.022 0.000 3.292 42 c HA 0.708 5.279 4.570 0.001 0.000 0.369 42 c C -0.576 173.440 174.090 -0.124 0.000 2.360 42 c CA -0.466 55.844 56.329 -0.032 0.000 1.526 42 c CB 2.341 44.854 42.510 0.006 0.000 2.784 42 c HN 0.877 nan 8.230 nan 0.000 0.490 43 S N 0.069 115.685 115.700 -0.141 0.000 2.542 43 S HA 0.612 5.083 4.470 0.001 0.000 0.293 43 S C -0.975 173.478 174.600 -0.245 0.000 1.089 43 S CA -0.363 57.734 58.200 -0.173 0.000 0.961 43 S CB 1.385 64.516 63.200 -0.116 0.000 1.062 43 S HN 0.584 nan 8.310 nan 0.000 0.483 44 L N 2.411 123.438 121.223 -0.326 0.000 2.416 44 L HA 0.438 4.779 4.340 0.001 0.000 0.272 44 L C 1.251 177.945 176.870 -0.294 0.000 1.161 44 L CA 0.366 54.944 54.840 -0.436 0.000 0.845 44 L CB 0.491 42.236 42.059 -0.523 0.000 1.119 44 L HN 0.884 nan 8.230 nan 0.000 0.464 45 G N 3.927 112.606 108.800 -0.202 0.000 2.664 45 G HA2 0.086 4.046 3.960 0.001 0.000 0.216 45 G HA3 0.086 4.046 3.960 0.001 0.000 0.216 45 G C -0.355 174.191 174.900 -0.590 0.000 1.243 45 G CA 0.023 44.933 45.100 -0.316 0.000 0.859 45 G HN 0.425 nan 8.290 nan 0.000 0.574 46 F N -0.108 119.867 119.950 0.041 0.000 2.588 46 F HA 0.482 5.009 4.527 0.001 0.000 0.310 46 F C -0.111 175.749 175.800 0.101 0.000 1.082 46 F CA -1.173 56.836 58.000 0.015 0.000 0.929 46 F CB 1.726 40.730 39.000 0.007 0.000 1.254 46 F HN -0.070 nan 8.300 nan 0.000 0.455 47 N N -0.150 118.705 118.700 0.258 0.000 2.364 47 N HA 0.083 4.824 4.740 0.001 0.000 0.264 47 N C 0.922 176.638 175.510 0.343 0.000 1.263 47 N CA 0.275 53.546 53.050 0.369 0.000 0.959 47 N CB 0.793 39.443 38.487 0.271 0.000 1.204 47 N HN 0.615 nan 8.380 nan 0.000 0.550 48 S N -1.752 113.849 115.700 -0.165 0.000 2.626 48 S HA -0.053 4.418 4.470 0.001 0.000 0.245 48 S C 0.410 174.849 174.600 -0.269 0.000 0.973 48 S CA 0.333 58.415 58.200 -0.197 0.000 0.959 48 S CB -0.699 62.460 63.200 -0.069 0.000 0.762 48 S HN 0.410 nan 8.310 nan 0.000 0.539 49 T N 2.483 116.868 114.554 -0.282 0.000 2.749 49 T HA 0.434 4.785 4.350 0.001 0.000 0.287 49 T C -0.809 173.638 174.700 -0.421 0.000 0.970 49 T CA -0.385 61.540 62.100 -0.291 0.000 0.980 49 T CB 0.315 69.059 68.868 -0.206 0.000 0.924 49 T HN 0.235 nan 8.240 nan 0.000 0.456 50 Y N 2.615 122.824 120.300 -0.152 0.000 2.308 50 Y HA 0.531 5.081 4.550 0.001 0.000 0.329 50 Y C -0.133 175.758 175.900 -0.015 0.000 1.111 50 Y CA -0.443 57.688 58.100 0.052 0.000 1.179 50 Y CB 0.719 39.213 38.460 0.057 0.000 1.201 50 Y HN 0.597 nan 8.280 nan 0.000 0.483 51 Y N 2.013 122.575 120.300 0.436 0.000 2.677 51 Y HA 0.576 5.127 4.550 0.002 0.000 0.334 51 Y C -0.968 175.057 175.900 0.209 0.000 1.154 51 Y CA -1.817 56.360 58.100 0.128 0.000 1.070 51 Y CB 1.693 40.119 38.460 -0.057 0.000 1.294 51 Y HN 0.425 nan 8.280 nan 0.000 0.475 52 F N -0.279 119.698 119.950 0.045 0.000 2.565 52 F HA 0.853 5.380 4.527 0.000 0.000 0.313 52 F C -2.006 173.753 175.800 -0.069 0.000 1.091 52 F CA -1.416 56.577 58.000 -0.012 0.000 0.915 52 F CB 0.879 39.801 39.000 -0.129 0.000 1.208 52 F HN 0.241 nan 8.300 nan 0.000 0.453 53 L N 2.643 124.047 121.223 0.303 0.000 2.343 53 L HA 0.782 5.123 4.340 0.001 0.000 0.275 53 L C 0.253 177.251 176.870 0.213 0.000 1.056 53 L CA -0.501 54.452 54.840 0.188 0.000 0.804 53 L CB 1.904 44.107 42.059 0.241 0.000 1.203 53 L HN 1.022 nan 8.230 nan 0.000 0.440 54 T N 0.461 115.070 114.554 0.092 0.000 2.645 54 T HA 0.643 4.994 4.350 0.001 0.000 0.300 54 T C -1.209 173.480 174.700 -0.018 0.000 1.210 54 T CA -0.127 61.969 62.100 -0.007 0.000 1.034 54 T CB 1.354 70.147 68.868 -0.125 0.000 1.537 54 T HN 0.665 nan 8.240 nan 0.000 0.492 55 A N 0.227 122.964 122.820 -0.137 0.000 2.462 55 A HA 0.538 4.859 4.320 0.001 0.000 0.243 55 A C 1.582 179.018 177.584 -0.247 0.000 1.076 55 A CA 0.463 52.367 52.037 -0.222 0.000 0.773 55 A CB -0.264 18.385 19.000 -0.585 0.000 1.010 55 A HN 1.113 nan 8.150 nan 0.000 0.493 56 G N 0.723 109.450 108.800 -0.123 0.000 2.422 56 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 56 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 56 G C 1.276 176.044 174.900 -0.220 0.000 1.146 56 G CA 1.214 46.288 45.100 -0.043 0.000 0.769 56 G HN 1.059 nan 8.290 nan 0.000 0.547 57 H N -0.650 118.074 119.070 -0.577 0.000 2.489 57 H HA -0.018 4.538 4.556 0.001 0.000 0.293 57 H C 2.072 177.202 175.328 -0.330 0.000 1.066 57 H CA 1.222 56.700 56.048 -0.951 0.000 1.305 57 H CB -0.729 28.087 29.762 -1.577 0.000 1.386 57 H HN 0.332 nan 8.280 nan 0.000 0.551 58 c N 1.485 119.813 118.600 -0.453 0.000 2.507 58 c HA -0.025 4.546 4.570 0.001 0.000 0.280 58 c C 3.035 177.289 174.090 0.272 0.000 1.345 58 c CA 1.162 57.474 56.329 -0.028 0.000 1.736 58 c CB -0.501 41.980 42.510 -0.048 0.000 2.060 58 c HN 0.828 nan 8.230 nan 0.000 0.498 59 T N -1.017 113.628 114.554 0.152 0.000 3.023 59 T HA -0.068 4.283 4.350 0.001 0.000 0.266 59 T C 0.401 175.213 174.700 0.187 0.000 1.093 59 T CA 0.841 63.103 62.100 0.270 0.000 1.129 59 T CB -0.334 68.611 68.868 0.128 0.000 0.899 59 T HN 0.532 nan 8.240 nan 0.000 0.491 63 A N -0.042 122.800 122.820 0.037 0.000 2.337 63 A HA 0.871 5.191 4.320 0.001 0.000 0.331 63 A C 0.991 178.546 177.584 -0.049 0.000 1.137 63 A CA 0.463 52.455 52.037 -0.075 0.000 0.807 63 A CB 1.424 20.351 19.000 -0.121 0.000 1.250 63 A HN 0.700 nan 8.150 nan 0.000 0.468 64 T N -1.892 112.583 114.554 -0.131 0.000 3.182 64 T HA 0.227 4.578 4.350 0.001 0.000 0.244 64 T C 0.661 175.274 174.700 -0.144 0.000 0.981 64 T CA 0.966 63.022 62.100 -0.074 0.000 1.182 64 T CB -0.346 68.491 68.868 -0.051 0.000 1.043 64 T HN 0.545 nan 8.240 nan 0.000 0.424 65 T N 1.714 116.077 114.554 -0.319 0.000 2.895 65 T HA 0.570 4.920 4.350 0.001 0.000 0.283 65 T C -1.599 172.580 174.700 -0.868 0.000 1.014 65 T CA -0.535 61.248 62.100 -0.528 0.000 1.037 65 T CB 1.105 69.529 68.868 -0.739 0.000 1.006 65 T HN 0.387 nan 8.240 nan 0.000 0.468 66 W N 1.423 122.393 121.300 -0.550 0.000 2.736 66 W HA 0.629 5.290 4.660 0.003 0.000 0.335 66 W C -0.790 175.502 176.519 -0.379 0.000 1.059 66 W CA -0.727 56.470 57.345 -0.247 0.000 1.226 66 W CB 1.197 30.696 29.460 0.065 0.000 1.416 66 W HN 0.495 nan 8.180 nan 0.000 0.505 67 W N 1.298 122.810 121.300 0.352 0.000 2.799 67 W HA 0.711 5.370 4.660 -0.002 0.000 0.349 67 W C 0.018 176.746 176.519 0.348 0.000 1.100 67 W CA -1.538 55.969 57.345 0.270 0.000 1.174 67 W CB 1.260 30.798 29.460 0.130 0.000 1.427 67 W HN 0.421 nan 8.180 nan 0.000 0.547 79 S N -0.740 114.360 115.700 -0.999 0.000 2.383 79 S HA -0.110 4.360 4.470 0.001 0.000 0.229 79 S C 1.729 176.019 174.600 -0.516 0.000 1.030 79 S CA 1.227 58.874 58.200 -0.921 0.000 1.002 79 S CB -0.703 62.214 63.200 -0.471 0.000 0.829 79 S HN 0.905 nan 8.310 nan 0.000 0.467 80 A N 0.871 123.473 122.820 -0.362 0.000 2.209 80 A HA 0.227 4.548 4.320 0.001 0.000 0.212 80 A C 1.099 178.464 177.584 -0.364 0.000 1.158 80 A CA 0.561 52.429 52.037 -0.282 0.000 0.742 80 A CB -0.502 18.389 19.000 -0.181 0.000 0.790 80 A HN 0.320 nan 8.150 nan 0.000 0.472 81 R N -1.539 118.684 120.500 -0.462 0.000 3.531 81 R HA -0.137 4.204 4.340 0.001 0.000 0.280 81 R C 1.036 177.109 176.300 -0.378 0.000 1.130 81 R CA 1.313 56.941 56.100 -0.788 0.000 0.757 81 R CB -2.979 26.505 30.300 -1.361 0.000 1.218 81 R HN 0.807 nan 8.270 nan 0.000 0.454 82 T N -6.863 107.635 114.554 -0.093 0.000 3.040 82 T HA 0.126 4.477 4.350 0.001 0.000 0.252 82 T C 0.768 175.579 174.700 0.186 0.000 1.064 82 T CA 0.658 62.778 62.100 0.034 0.000 1.110 82 T CB 0.482 69.347 68.868 -0.005 0.000 0.921 82 T HN 0.135 nan 8.240 nan 0.000 0.480 83 T N 3.216 117.917 114.554 0.244 0.000 2.753 83 T HA 0.609 4.960 4.350 0.001 0.000 0.297 83 T C -0.210 174.699 174.700 0.347 0.000 0.981 83 T CA -0.537 61.709 62.100 0.244 0.000 0.956 83 T CB 1.453 70.424 68.868 0.171 0.000 0.936 83 T HN 0.120 nan 8.240 nan 0.000 0.463 84 V N 5.037 125.105 119.914 0.255 0.000 2.732 84 V HA 0.288 4.409 4.120 0.001 0.000 0.297 84 V C 0.997 177.152 176.094 0.101 0.000 1.060 84 V CA -0.157 62.179 62.300 0.060 0.000 1.038 84 V CB 1.242 33.071 31.823 0.011 0.000 1.003 84 V HN 0.838 nan 8.190 nan 0.000 0.481 85 L N 1.894 123.166 121.223 0.080 0.000 2.519 85 L HA 0.613 4.954 4.340 0.001 0.000 0.194 85 L C 1.013 177.991 176.870 0.180 0.000 1.072 85 L CA 0.965 55.951 54.840 0.242 0.000 0.845 85 L CB 0.452 42.714 42.059 0.338 0.000 1.138 85 L HN 0.886 nan 8.230 nan 0.000 0.487 86 G N -0.533 108.294 108.800 0.044 0.000 2.336 86 G HA2 0.333 4.294 3.960 0.001 0.000 0.286 86 G HA3 0.333 4.294 3.960 0.001 0.000 0.286 86 G C -1.360 173.513 174.900 -0.044 0.000 1.269 86 G CA 0.096 45.182 45.100 -0.022 0.000 0.873 86 G HN -0.006 nan 8.290 nan 0.000 0.494 87 T N -2.116 112.403 114.554 -0.058 0.000 2.907 87 T HA 0.655 5.005 4.350 0.001 0.000 0.292 87 T C 0.018 174.710 174.700 -0.013 0.000 1.043 87 T CA -0.248 61.845 62.100 -0.010 0.000 1.003 87 T CB 1.558 70.402 68.868 -0.040 0.000 1.084 87 T HN 0.735 nan 8.240 nan 0.000 0.483 88 T N 2.526 117.128 114.554 0.081 0.000 2.908 88 T HA 0.168 4.518 4.350 0.001 0.000 0.301 88 T C 1.057 175.745 174.700 -0.021 0.000 1.019 88 T CA -0.241 61.880 62.100 0.034 0.000 1.152 88 T CB 0.514 69.467 68.868 0.141 0.000 0.966 88 T HN 0.721 nan 8.240 nan 0.000 0.540 89 S N 1.392 117.044 115.700 -0.081 0.000 2.506 89 S HA 0.422 4.892 4.470 0.001 0.000 0.219 89 S C 0.930 175.460 174.600 -0.117 0.000 1.031 89 S CA -0.036 58.116 58.200 -0.080 0.000 0.911 89 S CB 0.616 63.784 63.200 -0.053 0.000 0.812 89 S HN 1.010 nan 8.310 nan 0.000 0.497 90 G N 0.134 108.844 108.800 -0.150 0.000 2.632 90 G HA2 0.574 4.535 3.960 0.001 0.000 0.292 90 G HA3 0.574 4.535 3.960 0.001 0.000 0.292 90 G C -1.246 173.694 174.900 0.066 0.000 1.465 90 G CA -0.235 44.844 45.100 -0.036 0.000 0.824 90 G HN 0.110 nan 8.290 nan 0.000 0.509 100 N N -1.499 117.078 118.700 -0.205 0.000 1.829 100 N HA -0.114 4.626 4.740 0.001 0.000 0.213 100 N C 0.277 175.818 175.510 0.051 0.000 0.597 100 N CA 1.835 54.911 53.050 0.045 0.000 4.299 100 N CB -1.446 37.085 38.487 0.075 0.000 0.708 100 N HN 0.608 nan 8.380 nan 0.000 0.229 101 N N 1.264 119.945 118.700 -0.032 0.000 2.813 101 N HA 0.412 5.152 4.740 0.001 0.000 0.320 101 N C -1.044 174.503 175.510 0.062 0.000 1.315 101 N CA -0.139 52.895 53.050 -0.027 0.000 0.871 101 N CB 0.908 39.213 38.487 -0.304 0.000 1.241 101 N HN 0.258 nan 8.380 nan 0.000 0.602 102 D N -0.083 120.382 120.400 0.109 0.000 2.823 102 D HA 0.183 4.823 4.640 0.001 0.000 0.255 102 D C -1.663 174.758 176.300 0.202 0.000 1.257 102 D CA -0.201 53.961 54.000 0.271 0.000 0.803 102 D CB -0.296 40.745 40.800 0.402 0.000 1.384 102 D HN 0.445 nan 8.370 nan 0.000 0.541 103 Y N -0.903 119.503 120.300 0.178 0.000 2.571 103 Y HA 0.878 5.429 4.550 0.001 0.000 0.341 103 Y C -0.346 175.650 175.900 0.160 0.000 1.076 103 Y CA -1.361 56.826 58.100 0.144 0.000 1.029 103 Y CB 1.294 39.844 38.460 0.150 0.000 1.308 103 Y HN 0.061 nan 8.280 nan 0.000 0.461 104 G N 1.408 110.428 108.800 0.366 0.000 2.692 104 G HA2 0.643 4.603 3.960 0.001 0.000 0.291 104 G HA3 0.643 4.603 3.960 0.001 0.000 0.291 104 G C -2.376 172.561 174.900 0.060 0.000 1.423 104 G CA -0.983 44.246 45.100 0.216 0.000 0.843 104 G HN 1.074 nan 8.290 nan 0.000 0.486 105 I N -0.027 120.420 120.570 -0.205 0.000 2.769 105 I HA 0.715 4.886 4.170 0.001 0.000 0.298 105 I C -1.345 174.494 176.117 -0.464 0.000 1.128 105 I CA -1.029 60.026 61.300 -0.409 0.000 1.031 105 I CB 2.317 39.845 38.000 -0.787 0.000 1.235 105 I HN 0.348 nan 8.210 nan 0.000 0.423 106 V N 6.886 126.384 119.914 -0.694 0.000 2.487 106 V HA 0.496 4.616 4.120 0.001 0.000 0.298 106 V C -0.147 175.639 176.094 -0.512 0.000 1.028 106 V CA -0.669 61.176 62.300 -0.758 0.000 0.860 106 V CB 1.732 32.603 31.823 -1.586 0.000 0.991 106 V HN 0.729 nan 8.190 nan 0.000 0.427 107 R N 3.233 123.604 120.500 -0.214 0.000 2.308 107 R HA 0.365 4.705 4.340 0.001 0.000 0.305 107 R C -1.201 174.966 176.300 -0.220 0.000 1.053 107 R CA -0.458 55.502 56.100 -0.233 0.000 0.957 107 R CB 0.544 30.730 30.300 -0.189 0.000 1.022 107 R HN 0.626 nan 8.270 nan 0.000 0.461 108 Y N 2.191 122.386 120.300 -0.176 0.000 2.442 108 Y HA 0.004 4.554 4.550 0.000 0.000 0.330 108 Y C 1.416 177.277 175.900 -0.064 0.000 1.129 108 Y CA 0.791 58.864 58.100 -0.044 0.000 1.365 108 Y CB 1.568 40.050 38.460 0.038 0.000 1.233 108 Y HN 0.727 nan 8.280 nan 0.000 0.529 109 T N -1.750 112.899 114.554 0.159 0.000 3.043 109 T HA 0.140 4.490 4.350 0.001 0.000 0.272 109 T C 0.085 174.833 174.700 0.080 0.000 0.990 109 T CA -0.530 61.612 62.100 0.069 0.000 0.897 109 T CB -0.364 68.515 68.868 0.019 0.000 1.111 109 T HN 0.588 nan 8.240 nan 0.000 0.529 110 N N 1.623 120.403 118.700 0.134 0.000 2.425 110 N HA 0.246 4.987 4.740 0.001 0.000 0.268 110 N C 1.338 176.859 175.510 0.019 0.000 0.991 110 N CA -0.070 53.030 53.050 0.084 0.000 0.931 110 N CB 1.508 40.073 38.487 0.129 0.000 1.130 110 N HN 0.196 nan 8.380 nan 0.000 0.493 111 T N -0.790 113.761 114.554 -0.005 0.000 2.942 111 T HA -0.124 4.226 4.350 0.001 0.000 0.265 111 T C 1.690 176.348 174.700 -0.071 0.000 1.062 111 T CA 1.566 63.641 62.100 -0.042 0.000 1.139 111 T CB -0.399 68.456 68.868 -0.022 0.000 0.883 111 T HN 0.622 nan 8.240 nan 0.000 0.468 112 T N -0.907 113.618 114.554 -0.047 0.000 3.037 112 T HA 0.366 4.717 4.350 0.001 0.000 0.252 112 T C 0.817 175.476 174.700 -0.069 0.000 1.073 112 T CA -0.551 61.516 62.100 -0.055 0.000 1.091 112 T CB -0.581 68.272 68.868 -0.025 0.000 0.935 112 T HN 0.467 nan 8.240 nan 0.000 0.488 113 I N 4.246 124.781 120.570 -0.060 0.000 2.710 113 I HA 0.200 4.371 4.170 0.001 0.000 0.286 113 I C -2.158 173.881 176.117 -0.130 0.000 1.181 113 I CA -2.455 58.811 61.300 -0.056 0.000 1.430 113 I CB 0.952 38.953 38.000 0.002 0.000 1.367 113 I HN 0.054 nan 8.210 nan 0.000 0.577 114 P HA 0.094 nan 4.420 nan 0.000 0.271 114 P C -1.610 175.606 177.300 -0.139 0.000 1.220 114 P CA -0.049 62.978 63.100 -0.121 0.000 0.768 114 P CB 0.230 31.890 31.700 -0.066 0.000 0.848 115 K N 2.388 122.669 120.400 -0.198 0.000 2.459 115 K HA 0.248 4.569 4.320 0.001 0.000 0.218 115 K C -0.527 176.097 176.600 0.039 0.000 1.067 115 K CA -0.496 55.706 56.287 -0.141 0.000 1.045 115 K CB 0.334 32.588 32.500 -0.411 0.000 1.623 115 K HN 0.337 nan 8.250 nan 0.000 0.509 116 D N 1.037 121.450 120.400 0.021 0.000 2.389 116 D HA 0.010 4.651 4.640 0.001 0.000 0.247 116 D C 0.993 177.266 176.300 -0.045 0.000 1.128 116 D CA 0.079 54.093 54.000 0.024 0.000 0.884 116 D CB 1.373 42.166 40.800 -0.013 0.000 1.194 116 D HN 0.567 nan 8.370 nan 0.000 0.441 117 G N 1.339 110.063 108.800 -0.125 0.000 3.471 117 G HA2 0.234 4.194 3.960 0.001 0.000 0.254 117 G HA3 0.234 4.194 3.960 0.001 0.000 0.254 117 G C 0.442 175.233 174.900 -0.182 0.000 1.199 117 G CA -0.114 44.741 45.100 -0.408 0.000 1.683 117 G HN 0.502 nan 8.290 nan 0.000 0.625 118 T N -3.894 110.588 114.554 -0.119 0.000 2.716 118 T HA 0.612 4.963 4.350 0.001 0.000 0.286 118 T C -1.023 173.595 174.700 -0.138 0.000 1.052 118 T CA -0.810 61.223 62.100 -0.111 0.000 1.024 118 T CB 2.468 71.282 68.868 -0.090 0.000 1.349 118 T HN -0.003 nan 8.240 nan 0.000 0.525 119 V N 1.788 121.574 119.914 -0.213 0.000 2.325 119 V HA 0.652 4.773 4.120 0.001 0.000 0.280 119 V C 1.171 177.149 176.094 -0.193 0.000 1.016 119 V CA 0.570 62.702 62.300 -0.280 0.000 0.818 119 V CB -0.033 31.441 31.823 -0.581 0.000 1.019 119 V HN 1.595 nan 8.190 nan 0.000 0.434 120 G N 4.970 113.697 108.800 -0.121 0.000 2.547 120 G HA2 -0.195 3.766 3.960 0.001 0.000 0.271 120 G HA3 -0.195 3.766 3.960 0.001 0.000 0.271 120 G C 0.978 175.840 174.900 -0.063 0.000 1.209 120 G CA 0.305 45.363 45.100 -0.070 0.000 0.959 120 G HN 1.335 nan 8.290 nan 0.000 0.563 121 G N -0.123 108.653 108.800 -0.040 0.000 2.920 121 G HA2 0.345 4.306 3.960 0.001 0.000 0.208 121 G HA3 0.345 4.306 3.960 0.001 0.000 0.208 121 G C 0.815 175.688 174.900 -0.045 0.000 1.159 121 G CA 1.350 46.429 45.100 -0.035 0.000 0.784 121 G HN 0.815 nan 8.290 nan 0.000 0.535 122 Q N 1.305 121.060 119.800 -0.076 0.000 2.297 122 Q HA 0.249 4.590 4.340 0.001 0.000 0.267 122 Q C -0.604 175.332 176.000 -0.108 0.000 1.006 122 Q CA -0.318 55.432 55.803 -0.089 0.000 0.896 122 Q CB 0.783 29.437 28.738 -0.140 0.000 1.186 122 Q HN 0.188 nan 8.270 nan 0.000 0.392 123 D N 2.763 123.128 120.400 -0.058 0.000 2.313 123 D HA 0.312 4.952 4.640 0.001 0.000 0.247 123 D C -0.729 175.535 176.300 -0.061 0.000 1.094 123 D CA -0.260 53.706 54.000 -0.056 0.000 0.925 123 D CB 0.611 41.396 40.800 -0.024 0.000 1.188 123 D HN 0.452 nan 8.370 nan 0.000 0.430 124 I N 2.209 122.740 120.570 -0.066 0.000 2.466 124 I HA 0.166 4.337 4.170 0.001 0.000 0.289 124 I C 0.995 177.076 176.117 -0.059 0.000 1.026 124 I CA -0.384 60.880 61.300 -0.060 0.000 1.078 124 I CB 1.306 39.269 38.000 -0.062 0.000 1.249 124 I HN 0.647 nan 8.210 nan 0.000 0.429 125 T N 0.425 114.953 114.554 -0.043 0.000 3.043 125 T HA 0.321 4.671 4.350 0.001 0.000 0.272 125 T C 0.371 175.049 174.700 -0.037 0.000 0.990 125 T CA 0.215 62.298 62.100 -0.027 0.000 0.897 125 T CB 0.206 69.070 68.868 -0.006 0.000 1.111 125 T HN 0.640 nan 8.240 nan 0.000 0.529 126 S N -0.150 115.510 115.700 -0.067 0.000 2.636 126 S HA 0.798 5.269 4.470 0.001 0.000 0.266 126 S C -1.377 173.148 174.600 -0.124 0.000 1.147 126 S CA -0.658 57.497 58.200 -0.075 0.000 0.815 126 S CB 1.088 64.263 63.200 -0.043 0.000 1.119 126 S HN 0.896 nan 8.310 nan 0.000 0.470 127 A N 0.085 122.832 122.820 -0.122 0.000 2.354 127 A HA 1.060 5.380 4.320 0.001 0.000 0.321 127 A C -0.101 177.432 177.584 -0.085 0.000 1.125 127 A CA -0.485 51.462 52.037 -0.150 0.000 0.799 127 A CB 1.189 20.086 19.000 -0.172 0.000 1.293 127 A HN 2.253 nan 8.150 nan 0.000 0.452 128 A N 0.995 123.775 122.820 -0.066 0.000 2.599 128 A HA 0.702 5.022 4.320 0.001 0.000 0.290 128 A C -1.254 176.315 177.584 -0.025 0.000 1.101 128 A CA -0.828 51.187 52.037 -0.037 0.000 0.674 128 A CB 0.913 19.898 19.000 -0.026 0.000 1.277 128 A HN 0.710 nan 8.150 nan 0.000 0.419 129 N N 0.665 119.357 118.700 -0.013 0.000 2.498 129 N HA 0.547 5.288 4.740 0.001 0.000 0.287 129 N C 0.191 175.703 175.510 0.003 0.000 1.097 129 N CA 0.298 53.348 53.050 0.000 0.000 0.973 129 N CB 1.759 40.249 38.487 0.004 0.000 1.153 129 N HN 0.924 nan 8.380 nan 0.000 0.472 130 A N 1.063 123.891 122.820 0.014 0.000 2.425 130 A HA 0.458 4.779 4.320 0.001 0.000 0.242 130 A C 0.495 178.086 177.584 0.012 0.000 1.077 130 A CA -0.031 52.012 52.037 0.009 0.000 0.781 130 A CB -0.004 19.011 19.000 0.025 0.000 1.020 130 A HN 0.700 nan 8.150 nan 0.000 0.494 131 T N -1.532 113.024 114.554 0.004 0.000 2.903 131 T HA 0.535 4.885 4.350 0.001 0.000 0.299 131 T C -0.474 174.228 174.700 0.004 0.000 1.093 131 T CA -0.750 61.354 62.100 0.007 0.000 1.002 131 T CB 0.861 69.730 68.868 0.002 0.000 1.127 131 T HN 0.645 nan 8.240 nan 0.000 0.488 132 V N 2.307 122.227 119.914 0.010 0.000 2.617 132 V HA 0.420 4.540 4.120 0.001 0.000 0.304 132 V C 1.785 177.878 176.094 -0.001 0.000 1.040 132 V CA 1.666 63.971 62.300 0.007 0.000 1.149 132 V CB 0.055 31.886 31.823 0.013 0.000 0.914 132 V HN 1.611 nan 8.190 nan 0.000 0.487 133 G N 4.126 112.922 108.800 -0.007 0.000 2.176 133 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 133 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 133 G C 0.201 175.090 174.900 -0.019 0.000 0.979 133 G CA 0.249 45.342 45.100 -0.012 0.000 0.641 133 G HN 0.698 nan 8.290 nan 0.000 0.530 134 M N 1.550 121.136 119.600 -0.023 0.000 2.228 134 M HA 0.592 5.073 4.480 0.001 0.000 0.351 134 M C 0.752 177.023 176.300 -0.050 0.000 1.233 134 M CA 0.271 55.551 55.300 -0.033 0.000 1.129 134 M CB 0.669 33.250 32.600 -0.033 0.000 1.604 134 M HN 0.698 nan 8.290 nan 0.000 0.457 135 A N 5.643 128.431 122.820 -0.053 0.000 2.362 135 A HA 0.590 4.911 4.320 0.001 0.000 0.276 135 A C -0.506 177.014 177.584 -0.108 0.000 1.153 135 A CA -0.554 51.441 52.037 -0.071 0.000 0.813 135 A CB 0.055 19.020 19.000 -0.059 0.000 1.081 135 A HN 0.880 nan 8.150 nan 0.000 0.507 136 V N -0.042 119.783 119.914 -0.148 0.000 3.158 136 V HA 0.980 5.100 4.120 0.001 0.000 0.311 136 V C -0.303 175.614 176.094 -0.296 0.000 1.181 136 V CA -0.629 61.532 62.300 -0.232 0.000 1.054 136 V CB 1.685 33.358 31.823 -0.250 0.000 1.085 136 V HN 0.816 nan 8.190 nan 0.000 0.446 137 T N 1.405 115.675 114.554 -0.473 0.000 2.993 137 T HA 0.620 4.971 4.350 0.001 0.000 0.312 137 T C -0.913 173.516 174.700 -0.452 0.000 1.115 137 T CA -0.566 61.231 62.100 -0.504 0.000 1.027 137 T CB 1.957 70.259 68.868 -0.944 0.000 1.116 137 T HN 1.053 nan 8.240 nan 0.000 0.464 138 R N 1.573 121.995 120.500 -0.131 0.000 2.711 138 R HA 0.753 5.094 4.340 0.001 0.000 0.284 138 R C -1.009 175.388 176.300 0.161 0.000 0.968 138 R CA -0.922 55.218 56.100 0.066 0.000 0.924 138 R CB 1.676 32.094 30.300 0.196 0.000 1.162 138 R HN 0.662 nan 8.270 nan 0.000 0.465 139 R N 1.793 122.409 120.500 0.195 0.000 2.628 139 R HA 0.578 4.919 4.340 0.001 0.000 0.288 139 R C -1.451 174.899 176.300 0.084 0.000 0.980 139 R CA -0.573 55.615 56.100 0.146 0.000 0.891 139 R CB 2.176 32.558 30.300 0.138 0.000 1.188 139 R HN 0.813 nan 8.270 nan 0.000 0.450 140 G N -0.049 108.795 108.800 0.074 0.000 2.690 140 G HA2 0.211 4.171 3.960 0.001 0.000 0.291 140 G HA3 0.211 4.171 3.960 0.001 0.000 0.291 140 G C 0.211 175.121 174.900 0.017 0.000 1.403 140 G CA -0.286 44.834 45.100 0.033 0.000 0.864 140 G HN 0.603 nan 8.290 nan 0.000 0.480 141 S N -0.732 114.957 115.700 -0.017 0.000 2.481 141 S HA -0.051 4.419 4.470 0.001 0.000 0.231 141 S C 1.733 176.334 174.600 0.002 0.000 0.996 141 S CA 2.050 60.237 58.200 -0.021 0.000 0.942 141 S CB -0.087 63.073 63.200 -0.066 0.000 0.768 141 S HN 0.439 nan 8.310 nan 0.000 0.520 142 T N 1.941 116.501 114.554 0.009 0.000 2.925 142 T HA 0.131 4.482 4.350 0.001 0.000 0.245 142 T C 1.154 175.882 174.700 0.047 0.000 1.025 142 T CA 1.234 63.347 62.100 0.021 0.000 1.149 142 T CB -0.303 68.571 68.868 0.009 0.000 0.866 142 T HN 0.779 nan 8.240 nan 0.000 0.437 157 T N 1.656 116.219 114.554 0.014 0.000 2.799 157 T HA 0.695 5.046 4.350 0.001 0.000 0.286 157 T C -0.857 173.706 174.700 -0.229 0.000 0.973 157 T CA -0.026 62.066 62.100 -0.012 0.000 1.035 157 T CB 0.563 69.408 68.868 -0.039 0.000 0.932 157 T HN 0.435 nan 8.240 nan 0.000 0.469 158 H N 0.707 119.780 119.070 0.006 0.000 2.930 158 H HA 0.527 5.084 4.556 0.001 0.000 0.371 158 H C -0.652 174.649 175.328 -0.045 0.000 1.169 158 H CA -0.673 55.370 56.048 -0.008 0.000 1.157 158 H CB 2.373 32.142 29.762 0.013 0.000 1.789 158 H HN 0.512 nan 8.280 nan 0.000 0.547 159 S N -0.151 115.580 115.700 0.051 0.000 2.715 159 S HA 0.859 5.329 4.470 0.001 0.000 0.307 159 S C 0.210 174.803 174.600 -0.012 0.000 1.119 159 S CA -0.092 58.088 58.200 -0.033 0.000 0.937 159 S CB 2.563 65.719 63.200 -0.072 0.000 1.150 159 S HN 0.936 nan 8.310 nan 0.000 0.521 160 G N 0.266 109.036 108.800 -0.050 0.000 2.392 160 G HA2 0.513 4.473 3.960 0.001 0.000 0.260 160 G HA3 0.513 4.473 3.960 0.001 0.000 0.260 160 G C -1.633 173.235 174.900 -0.054 0.000 1.226 160 G CA -0.407 44.674 45.100 -0.031 0.000 0.913 160 G HN 0.711 nan 8.290 nan 0.000 0.483 161 S N -1.545 114.128 115.700 -0.044 0.000 2.595 161 S HA 0.645 5.116 4.470 0.001 0.000 0.281 161 S C -0.567 174.008 174.600 -0.042 0.000 1.117 161 S CA -0.455 57.717 58.200 -0.047 0.000 0.873 161 S CB 1.984 65.166 63.200 -0.030 0.000 1.108 161 S HN 0.831 nan 8.310 nan 0.000 0.477 162 V N 2.877 122.767 119.914 -0.040 0.000 2.470 162 V HA 0.213 4.334 4.120 0.001 0.000 0.276 162 V C 1.479 177.567 176.094 -0.010 0.000 1.040 162 V CA 0.442 62.730 62.300 -0.021 0.000 1.008 162 V CB 0.693 32.506 31.823 -0.017 0.000 0.990 162 V HN 1.172 nan 8.190 nan 0.000 0.477 163 T N 1.271 115.821 114.554 -0.007 0.000 2.990 163 T HA 0.608 4.958 4.350 0.001 0.000 0.250 163 T C 0.382 175.090 174.700 0.014 0.000 1.041 163 T CA 0.488 62.585 62.100 -0.004 0.000 1.010 163 T CB 0.518 69.375 68.868 -0.019 0.000 1.003 163 T HN 1.032 nan 8.240 nan 0.000 0.499 164 A N 0.329 123.167 122.820 0.031 0.000 2.601 164 A HA 0.715 5.036 4.320 0.001 0.000 0.291 164 A C -1.834 175.800 177.584 0.084 0.000 1.075 164 A CA -1.000 51.071 52.037 0.056 0.000 0.671 164 A CB 0.756 19.797 19.000 0.069 0.000 1.277 164 A HN 0.301 nan 8.150 nan 0.000 0.417 165 L N 0.661 121.935 121.223 0.086 0.000 2.301 165 L HA 0.578 4.918 4.340 0.001 0.000 0.264 165 L C 1.040 177.975 176.870 0.108 0.000 1.016 165 L CA -0.815 54.085 54.840 0.099 0.000 0.821 165 L CB 1.590 43.693 42.059 0.072 0.000 1.346 165 L HN 1.022 nan 8.230 nan 0.000 0.429 166 N N 0.481 119.251 118.700 0.116 0.000 2.725 166 N HA -0.177 4.563 4.740 0.001 0.000 0.249 166 N C -0.323 175.255 175.510 0.113 0.000 1.103 166 N CA 0.345 53.460 53.050 0.108 0.000 0.707 166 N CB -0.064 38.471 38.487 0.080 0.000 1.043 166 N HN 0.754 nan 8.380 nan 0.000 0.553 167 A N -0.022 122.882 122.820 0.141 0.000 2.286 167 A HA 0.561 4.882 4.320 0.001 0.000 0.286 167 A C 0.355 177.940 177.584 0.002 0.000 1.097 167 A CA 0.200 52.302 52.037 0.109 0.000 0.821 167 A CB 0.882 20.027 19.000 0.242 0.000 1.076 167 A HN 0.241 nan 8.150 nan 0.000 0.490 168 T N 1.167 115.674 114.554 -0.078 0.000 2.794 168 T HA 0.525 4.876 4.350 0.001 0.000 0.280 168 T C -0.634 173.811 174.700 -0.426 0.000 0.987 168 T CA -0.223 61.751 62.100 -0.211 0.000 0.993 168 T CB 1.015 69.838 68.868 -0.075 0.000 0.939 168 T HN 0.443 nan 8.240 nan 0.000 0.449 169 V N 4.237 123.768 119.914 -0.638 0.000 2.444 169 V HA 0.474 4.594 4.120 0.001 0.000 0.294 169 V C -0.141 175.467 176.094 -0.810 0.000 1.022 169 V CA -1.078 60.699 62.300 -0.873 0.000 0.850 169 V CB 1.601 32.700 31.823 -1.207 0.000 0.992 169 V HN 0.781 nan 8.190 nan 0.000 0.426 170 N N 3.166 121.493 118.700 -0.620 0.000 2.457 170 N HA 0.314 5.055 4.740 0.001 0.000 0.250 170 N C -0.212 175.047 175.510 -0.418 0.000 0.982 170 N CA -0.387 52.388 53.050 -0.460 0.000 0.941 170 N CB 0.929 39.251 38.487 -0.276 0.000 1.120 170 N HN 0.522 nan 8.380 nan 0.000 0.505 171 Y N 2.452 122.667 120.300 -0.142 0.000 2.490 171 Y HA 0.332 4.883 4.550 0.002 0.000 0.281 171 Y C 1.637 177.503 175.900 -0.057 0.000 1.174 171 Y CA 0.510 58.562 58.100 -0.080 0.000 1.295 171 Y CB -0.251 38.198 38.460 -0.019 0.000 1.062 171 Y HN 0.754 nan 8.280 nan 0.000 0.522 172 G N -0.823 107.998 108.800 0.035 0.000 2.746 172 G HA2 0.196 4.156 3.960 0.001 0.000 0.685 172 G HA3 0.196 4.156 3.960 0.001 0.000 0.685 172 G C 0.645 175.557 174.900 0.021 0.000 1.350 172 G CA -0.399 44.710 45.100 0.014 0.000 0.837 172 G HN 0.980 nan 8.290 nan 0.000 0.564 173 G N -1.168 107.635 108.800 0.006 0.000 2.168 173 G HA2 0.365 4.326 3.960 0.001 0.000 0.257 173 G HA3 0.365 4.326 3.960 0.001 0.000 0.257 173 G C 1.953 176.848 174.900 -0.008 0.000 0.997 173 G CA 1.097 46.201 45.100 0.007 0.000 0.708 173 G HN 3.177 nan 8.290 nan 0.000 0.520 174 G N -1.272 107.512 108.800 -0.027 0.000 2.141 174 G HA2 -0.196 3.765 3.960 0.001 0.000 0.242 174 G HA3 -0.196 3.765 3.960 0.001 0.000 0.242 174 G C -0.114 174.734 174.900 -0.086 0.000 0.982 174 G CA 0.510 45.583 45.100 -0.045 0.000 0.662 174 G HN 0.812 nan 8.290 nan 0.000 0.527 175 D N 0.964 121.316 120.400 -0.080 0.000 2.494 175 D HA 0.479 5.120 4.640 0.001 0.000 0.217 175 D C 0.257 176.439 176.300 -0.197 0.000 1.153 175 D CA 0.082 53.985 54.000 -0.162 0.000 0.954 175 D CB 1.288 42.084 40.800 -0.007 0.000 1.034 175 D HN 0.175 nan 8.370 nan 0.000 0.518 176 V N 1.889 121.626 119.914 -0.296 0.000 2.581 176 V HA 0.472 4.593 4.120 0.001 0.000 0.303 176 V C 0.347 176.069 176.094 -0.619 0.000 1.041 176 V CA -0.962 61.060 62.300 -0.463 0.000 0.907 176 V CB 2.076 33.603 31.823 -0.493 0.000 0.994 176 V HN 0.276 nan 8.190 nan 0.000 0.442 177 V N 2.454 121.980 119.914 -0.648 0.000 2.628 177 V HA 0.762 4.883 4.120 0.001 0.000 0.306 177 V C -1.435 174.309 176.094 -0.584 0.000 1.045 177 V CA -0.582 61.451 62.300 -0.446 0.000 0.905 177 V CB 1.659 33.444 31.823 -0.062 0.000 0.997 177 V HN 0.672 nan 8.190 nan 0.000 0.436 178 Y N 1.897 122.167 120.300 -0.051 0.000 2.562 178 Y HA 0.798 5.349 4.550 0.001 0.000 0.343 178 Y C 1.196 177.105 175.900 0.014 0.000 1.025 178 Y CA -0.029 58.049 58.100 -0.037 0.000 1.082 178 Y CB 2.260 40.699 38.460 -0.035 0.000 1.264 178 Y HN 1.194 nan 8.280 nan 0.000 0.478 179 G N 0.949 109.865 108.800 0.193 0.000 2.143 179 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 179 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 179 G C -0.246 174.750 174.900 0.160 0.000 0.991 179 G CA -0.358 44.835 45.100 0.156 0.000 0.689 179 G HN 0.274 nan 8.290 nan 0.000 0.522 180 M N 0.124 119.819 119.600 0.158 0.000 2.255 180 M HA 0.497 4.978 4.480 0.001 0.000 0.336 180 M C 0.992 177.460 176.300 0.280 0.000 1.135 180 M CA -1.010 54.426 55.300 0.227 0.000 1.145 180 M CB 0.613 33.334 32.600 0.201 0.000 1.473 180 M HN 0.098 nan 8.290 nan 0.000 0.462 181 I N 1.933 122.695 120.570 0.321 0.000 2.342 181 I HA 0.290 4.460 4.170 0.001 0.000 0.291 181 I C 0.621 176.935 176.117 0.328 0.000 1.010 181 I CA -0.302 61.169 61.300 0.285 0.000 1.308 181 I CB 0.662 38.827 38.000 0.276 0.000 1.400 181 I HN 0.542 nan 8.210 nan 0.000 0.488 182 R N 4.892 125.505 120.500 0.189 0.000 2.407 182 R HA 0.628 4.969 4.340 0.001 0.000 0.303 182 R C -0.543 175.733 176.300 -0.039 0.000 0.981 182 R CA -0.210 55.861 56.100 -0.049 0.000 0.905 182 R CB 1.463 31.737 30.300 -0.044 0.000 1.099 182 R HN 0.853 nan 8.270 nan 0.000 0.459 183 T N -0.049 114.447 114.554 -0.096 0.000 2.778 183 T HA 0.386 4.737 4.350 0.001 0.000 0.293 183 T C -0.698 173.962 174.700 -0.066 0.000 1.144 183 T CA -1.097 60.990 62.100 -0.021 0.000 1.010 183 T CB 1.316 70.246 68.868 0.103 0.000 1.325 183 T HN 0.680 nan 8.240 nan 0.000 0.515 191 c N 2.029 120.615 118.600 -0.023 0.000 2.411 191 c HA 0.808 5.379 4.570 0.001 0.000 0.358 191 c C -2.360 171.671 174.090 -0.098 0.000 1.349 191 c CA -1.746 54.528 56.329 -0.091 0.000 2.326 191 c CB 0.388 42.795 42.510 -0.171 0.000 2.166 191 c HN 0.692 nan 8.230 nan 0.000 0.609 192 P HA 0.417 nan 4.420 nan 0.000 0.276 192 P C 0.785 178.078 177.300 -0.012 0.000 1.243 192 P CA 1.953 65.041 63.100 -0.019 0.000 0.768 192 P CB 0.618 32.307 31.700 -0.018 0.000 0.856 193 G N 3.211 112.005 108.800 -0.010 0.000 2.218 193 G HA2 -0.187 3.774 3.960 0.001 0.000 0.216 193 G HA3 -0.187 3.774 3.960 0.001 0.000 0.216 193 G C 0.766 175.651 174.900 -0.026 0.000 0.994 193 G CA -0.178 44.909 45.100 -0.022 0.000 0.637 193 G HN 0.443 nan 8.290 nan 0.000 0.505 194 D N 0.969 121.362 120.400 -0.012 0.000 2.354 194 D HA 0.243 4.884 4.640 0.001 0.000 0.209 194 D C 1.402 177.702 176.300 0.000 0.000 1.015 194 D CA 0.609 54.606 54.000 -0.004 0.000 0.867 194 D CB 0.201 41.005 40.800 0.008 0.000 0.933 194 D HN 0.318 nan 8.370 nan 0.000 0.520 195 S N -0.548 115.160 115.700 0.013 0.000 2.561 195 S HA 0.260 4.730 4.470 0.001 0.000 0.294 195 S C 1.550 176.124 174.600 -0.043 0.000 1.294 195 S CA 0.966 59.188 58.200 0.036 0.000 1.055 195 S CB 0.690 63.968 63.200 0.131 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 2.211 110.985 108.800 -0.044 0.000 2.212 196 G HA2 -0.211 3.749 3.960 0.001 0.000 0.266 196 G HA3 -0.211 3.749 3.960 0.001 0.000 0.266 196 G C 0.434 175.308 174.900 -0.044 0.000 0.978 196 G CA 0.107 45.171 45.100 -0.059 0.000 0.632 196 G HN 1.128 nan 8.290 nan 0.000 0.537 197 G N 0.507 109.293 108.800 -0.022 0.000 2.599 197 G HA2 0.610 4.571 3.960 0.001 0.000 0.264 197 G HA3 0.610 4.571 3.960 0.001 0.000 0.264 197 G C -1.783 173.092 174.900 -0.041 0.000 1.200 197 G CA -0.380 44.678 45.100 -0.069 0.000 0.896 197 G HN 0.298 nan 8.290 nan 0.000 0.536 198 P HA 0.224 nan 4.420 nan 0.000 0.275 198 P C -0.822 176.538 177.300 0.100 0.000 1.228 198 P CA -0.427 62.491 63.100 -0.303 0.000 0.786 198 P CB 1.558 32.806 31.700 -0.752 0.000 0.927 199 L N 4.970 126.302 121.223 0.182 0.000 2.325 199 L HA 0.526 4.866 4.340 0.001 0.000 0.281 199 L C -0.936 176.091 176.870 0.263 0.000 1.004 199 L CA -0.668 54.163 54.840 -0.015 0.000 0.823 199 L CB 0.504 42.173 42.059 -0.651 0.000 1.236 199 L HN 0.389 nan 8.230 nan 0.000 0.415 200 Y N 1.598 121.907 120.300 0.014 0.000 2.644 200 Y HA 0.797 5.348 4.550 0.001 0.000 0.338 200 Y C -0.910 174.989 175.900 -0.003 0.000 1.119 200 Y CA -1.392 56.748 58.100 0.067 0.000 1.060 200 Y CB 1.651 40.203 38.460 0.155 0.000 1.294 200 Y HN 0.399 nan 8.280 nan 0.000 0.472 201 S N 1.752 117.538 115.700 0.142 0.000 2.652 201 S HA 0.639 5.110 4.470 0.001 0.000 0.252 201 S C -0.145 174.514 174.600 0.098 0.000 1.219 201 S CA 0.233 58.434 58.200 0.002 0.000 1.151 201 S CB -0.455 62.732 63.200 -0.021 0.000 1.080 201 S HN 2.025 nan 8.310 nan 0.000 0.481 208 R N 1.623 122.160 120.500 0.062 0.000 2.265 208 R HA 0.798 5.139 4.340 0.001 0.000 0.319 208 R C 0.112 176.435 176.300 0.037 0.000 1.006 208 R CA -0.313 55.797 56.100 0.017 0.000 0.880 208 R CB 1.335 31.643 30.300 0.012 0.000 1.077 208 R HN 0.403 nan 8.270 nan 0.000 0.454 209 A N 4.091 126.836 122.820 -0.126 0.000 2.409 209 A HA 0.248 4.569 4.320 0.001 0.000 0.267 209 A C 0.699 178.203 177.584 -0.132 0.000 1.127 209 A CA -0.321 51.525 52.037 -0.317 0.000 0.795 209 A CB 0.208 18.577 19.000 -1.051 0.000 1.061 209 A HN 0.702 nan 8.150 nan 0.000 0.502 210 I N 1.291 121.900 120.570 0.064 0.000 4.033 210 I HA 0.263 4.434 4.170 0.001 0.000 0.296 210 I C 1.168 177.351 176.117 0.110 0.000 1.210 210 I CA 1.271 62.598 61.300 0.044 0.000 1.341 210 I CB -0.527 37.485 38.000 0.020 0.000 1.369 210 I HN 0.711 nan 8.210 nan 0.000 0.453 211 G N 1.216 110.160 108.800 0.240 0.000 2.663 211 G HA2 0.678 4.639 3.960 0.001 0.000 0.299 211 G HA3 0.678 4.639 3.960 0.001 0.000 0.299 211 G C -1.845 173.325 174.900 0.449 0.000 1.372 211 G CA -0.454 44.831 45.100 0.309 0.000 0.781 211 G HN -0.046 nan 8.290 nan 0.000 0.491 212 L N 0.672 122.174 121.223 0.464 0.000 2.385 212 L HA 0.437 4.777 4.340 0.001 0.000 0.273 212 L C 0.128 177.253 176.870 0.424 0.000 0.990 212 L CA -0.825 54.249 54.840 0.390 0.000 0.821 212 L CB 2.297 44.527 42.059 0.284 0.000 1.279 212 L HN 0.446 nan 8.230 nan 0.000 0.412 213 T N 0.644 115.405 114.554 0.344 0.000 2.829 213 T HA -0.012 4.338 4.350 0.001 0.000 0.293 213 T C 0.910 175.610 174.700 0.000 0.000 0.970 213 T CA 0.338 62.458 62.100 0.032 0.000 1.168 213 T CB 1.152 70.060 68.868 0.067 0.000 0.911 213 T HN 0.777 nan 8.240 nan 0.000 0.535 214 S N 2.327 117.993 115.700 -0.058 0.000 2.510 214 S HA 0.556 5.027 4.470 0.001 0.000 0.230 214 S C 0.919 175.577 174.600 0.097 0.000 1.066 214 S CA 0.710 59.001 58.200 0.151 0.000 0.941 214 S CB 0.030 63.384 63.200 0.256 0.000 0.829 214 S HN 1.098 nan 8.310 nan 0.000 0.530 215 G N -1.497 107.342 108.800 0.065 0.000 2.323 215 G HA2 0.503 4.464 3.960 0.001 0.000 0.291 215 G HA3 0.503 4.464 3.960 0.001 0.000 0.291 215 G C -0.128 174.917 174.900 0.242 0.000 1.278 215 G CA -0.098 45.059 45.100 0.096 0.000 0.860 215 G HN 1.304 nan 8.290 nan 0.000 0.504 216 G N -1.398 107.566 108.800 0.274 0.000 2.534 216 G HA2 0.724 4.684 3.960 0.001 0.000 0.142 216 G HA3 0.724 4.684 3.960 0.001 0.000 0.142 216 G C -0.241 174.762 174.900 0.172 0.000 1.178 216 G CA 1.021 46.320 45.100 0.332 0.000 1.037 216 G HN 2.399 nan 8.290 nan 0.000 0.474 217 S N -1.405 114.357 115.700 0.103 0.000 2.705 217 S HA 0.960 5.431 4.470 0.001 0.000 0.280 217 S C 0.551 175.162 174.600 0.018 0.000 1.174 217 S CA 0.520 58.755 58.200 0.058 0.000 0.823 217 S CB 1.352 64.591 63.200 0.066 0.000 1.162 217 S HN 2.910 nan 8.310 nan 0.000 0.487 218 G N 0.975 109.780 108.800 0.010 0.000 2.642 218 G HA2 0.164 4.125 3.960 0.001 0.000 0.231 218 G HA3 0.164 4.125 3.960 0.001 0.000 0.231 218 G C -0.794 174.094 174.900 -0.019 0.000 1.338 218 G CA 0.245 45.341 45.100 -0.006 0.000 0.883 218 G HN 2.135 nan 8.290 nan 0.000 0.570 219 N N -3.670 115.011 118.700 -0.032 0.000 3.116 219 N HA 0.476 5.217 4.740 0.001 0.000 0.244 219 N C 0.431 175.900 175.510 -0.069 0.000 1.485 219 N CA 0.059 53.081 53.050 -0.048 0.000 0.884 219 N CB 0.675 39.144 38.487 -0.032 0.000 1.415 219 N HN 0.836 nan 8.380 nan 0.000 0.524 220 c N -0.880 117.659 118.600 -0.102 0.000 2.500 220 c HA 0.171 4.741 4.570 0.001 0.000 0.273 220 c C 2.461 176.528 174.090 -0.038 0.000 1.428 220 c CA 0.868 57.117 56.329 -0.133 0.000 1.766 220 c CB -1.415 40.927 42.510 -0.280 0.000 1.817 220 c HN 0.804 nan 8.230 nan 0.000 0.543 221 S N 0.719 116.407 115.700 -0.019 0.000 2.356 221 S HA -0.068 4.403 4.470 0.001 0.000 0.219 221 S C 1.952 176.553 174.600 0.002 0.000 1.036 221 S CA 1.690 59.891 58.200 0.002 0.000 0.965 221 S CB -0.092 63.111 63.200 0.004 0.000 0.864 221 S HN 0.587 nan 8.310 nan 0.000 0.471 222 S N 0.337 116.034 115.700 -0.006 0.000 2.548 222 S HA 0.495 4.966 4.470 0.001 0.000 0.215 222 S C 0.657 175.254 174.600 -0.006 0.000 0.976 222 S CA 0.383 58.581 58.200 -0.003 0.000 0.908 222 S CB 0.345 63.542 63.200 -0.004 0.000 0.781 222 S HN 0.992 nan 8.310 nan 0.000 0.519 223 G N -0.364 108.427 108.800 -0.015 0.000 2.617 223 G HA2 0.396 4.357 3.960 0.001 0.000 0.686 223 G HA3 0.396 4.357 3.960 0.001 0.000 0.686 223 G C -0.451 174.434 174.900 -0.024 0.000 1.214 223 G CA -0.694 44.396 45.100 -0.016 0.000 0.796 223 G HN 0.705 nan 8.290 nan 0.000 0.654 224 G N -1.237 107.545 108.800 -0.030 0.000 2.619 224 G HA2 0.902 4.863 3.960 0.001 0.000 0.305 224 G HA3 0.902 4.863 3.960 0.001 0.000 0.305 224 G C -1.006 173.864 174.900 -0.050 0.000 1.330 224 G CA 0.551 45.631 45.100 -0.034 0.000 0.789 224 G HN 1.313 nan 8.290 nan 0.000 0.487 225 T N 0.796 115.307 114.554 -0.072 0.000 2.841 225 T HA 0.702 5.052 4.350 0.001 0.000 0.285 225 T C -0.723 173.847 174.700 -0.217 0.000 0.991 225 T CA -0.219 61.783 62.100 -0.163 0.000 0.966 225 T CB 1.638 70.396 68.868 -0.183 0.000 0.962 225 T HN 0.561 nan 8.240 nan 0.000 0.438 226 T N 3.136 117.521 114.554 -0.283 0.000 2.876 226 T HA 0.664 5.015 4.350 0.001 0.000 0.289 226 T C -0.989 173.433 174.700 -0.465 0.000 1.014 226 T CA -0.533 61.391 62.100 -0.293 0.000 0.986 226 T CB 0.779 69.511 68.868 -0.226 0.000 1.021 226 T HN 0.337 nan 8.240 nan 0.000 0.458 227 F N 1.874 121.687 119.950 -0.228 0.000 2.443 227 F HA 0.725 5.252 4.527 0.001 0.000 0.335 227 F C -0.444 175.135 175.800 -0.368 0.000 1.104 227 F CA -1.015 56.922 58.000 -0.104 0.000 1.013 227 F CB 1.146 40.136 39.000 -0.017 0.000 1.136 227 F HN 0.424 nan 8.300 nan 0.000 0.470 228 F N 0.507 120.630 119.950 0.288 0.000 2.546 228 F HA 0.445 4.973 4.527 0.001 0.000 0.320 228 F C -0.173 175.767 175.800 0.233 0.000 1.076 228 F CA -1.190 56.948 58.000 0.229 0.000 0.928 228 F CB 1.716 40.817 39.000 0.168 0.000 1.189 228 F HN 0.291 nan 8.300 nan 0.000 0.465 229 Q N 3.944 123.979 119.800 0.393 0.000 2.286 229 Q HA 0.407 4.747 4.340 0.001 0.000 0.257 229 Q C -2.781 173.402 176.000 0.304 0.000 0.941 229 Q CA -2.025 53.977 55.803 0.331 0.000 0.912 229 Q CB 1.309 30.252 28.738 0.341 0.000 1.192 229 Q HN 0.144 nan 8.270 nan 0.000 0.410 230 P HA -0.081 nan 4.420 nan 0.000 0.266 230 P C 0.135 177.507 177.300 0.120 0.000 1.215 230 P CA 0.068 63.266 63.100 0.163 0.000 0.763 230 P CB 0.956 32.728 31.700 0.119 0.000 0.806 231 V N 3.883 123.856 119.914 0.097 0.000 2.626 231 V HA -0.194 3.926 4.120 0.001 0.000 0.252 231 V C 1.955 178.015 176.094 -0.057 0.000 1.067 231 V CA 2.784 65.108 62.300 0.040 0.000 1.081 231 V CB -1.261 30.578 31.823 0.026 0.000 0.686 231 V HN 0.670 nan 8.190 nan 0.000 0.468 232 T N -2.775 111.750 114.554 -0.049 0.000 2.803 232 T HA -0.222 4.128 4.350 0.001 0.000 0.269 232 T C 1.717 176.352 174.700 -0.108 0.000 1.052 232 T CA 1.647 63.702 62.100 -0.076 0.000 1.136 232 T CB -0.422 68.418 68.868 -0.047 0.000 0.864 232 T HN 0.597 nan 8.240 nan 0.000 0.467 233 E N 1.493 121.635 120.200 -0.095 0.000 2.152 233 E HA 0.095 4.446 4.350 0.001 0.000 0.192 233 E C 1.859 178.213 176.600 -0.410 0.000 0.983 233 E CA 0.736 57.048 56.400 -0.145 0.000 0.818 233 E CB -0.184 29.510 29.700 -0.010 0.000 0.758 233 E HN 0.659 nan 8.360 nan 0.000 0.467 234 A N 1.152 123.641 122.820 -0.551 0.000 2.426 234 A HA 0.112 4.432 4.320 0.001 0.000 0.247 234 A C 1.696 178.967 177.584 -0.521 0.000 1.389 234 A CA -0.025 51.419 52.037 -0.989 0.000 1.129 234 A CB -0.616 17.981 19.000 -0.672 0.000 0.928 234 A HN 0.087 nan 8.150 nan 0.000 0.557 235 V N -0.735 119.066 119.914 -0.190 0.000 2.514 235 V HA -0.517 3.604 4.120 0.001 0.000 0.201 235 V C 2.820 178.796 176.094 -0.197 0.000 1.178 235 V CA 2.766 64.976 62.300 -0.151 0.000 1.100 235 V CB -1.492 30.255 31.823 -0.127 0.000 1.179 235 V HN 0.823 nan 8.190 nan 0.000 0.487 236 A N -2.024 120.586 122.820 -0.351 0.000 1.940 236 A HA -0.229 4.091 4.320 0.001 0.000 0.219 236 A C 1.722 179.078 177.584 -0.380 0.000 1.176 236 A CA 2.495 54.273 52.037 -0.431 0.000 0.631 236 A CB -0.523 18.006 19.000 -0.784 0.000 0.814 236 A HN 0.748 nan 8.150 nan 0.000 0.446 237 Y N -1.213 118.994 120.300 -0.155 0.000 2.457 237 Y HA 0.388 4.940 4.550 0.002 0.000 0.263 237 Y C 1.771 177.578 175.900 -0.154 0.000 1.164 237 Y CA -0.409 57.589 58.100 -0.170 0.000 1.274 237 Y CB -0.462 37.843 38.460 -0.258 0.000 1.097 237 Y HN 0.423 nan 8.280 nan 0.000 0.523 238 G N 0.970 109.769 108.800 -0.001 0.000 2.221 238 G HA2 -0.190 3.771 3.960 0.001 0.000 0.265 238 G HA3 -0.190 3.771 3.960 0.001 0.000 0.265 238 G C -0.006 174.887 174.900 -0.011 0.000 1.041 238 G CA 0.360 45.453 45.100 -0.010 0.000 0.807 238 G HN 0.439 nan 8.290 nan 0.000 0.502 239 V N -3.254 116.652 119.914 -0.013 0.000 3.158 239 V HA 1.030 5.151 4.120 0.001 0.000 0.315 239 V C 0.207 176.310 176.094 0.015 0.000 1.148 239 V CA -0.140 62.161 62.300 0.002 0.000 1.042 239 V CB 1.954 33.770 31.823 -0.012 0.000 1.101 239 V HN 1.689 nan 8.190 nan 0.000 0.448 240 S N -0.294 115.439 115.700 0.056 0.000 2.579 240 S HA 0.767 5.238 4.470 0.001 0.000 0.272 240 S C -0.491 174.186 174.600 0.129 0.000 1.141 240 S CA -0.227 58.005 58.200 0.053 0.000 0.843 240 S CB 1.182 64.400 63.200 0.031 0.000 1.122 240 S HN 2.240 nan 8.310 nan 0.000 0.468 241 V N 0.514 120.454 119.914 0.043 0.000 3.051 241 V HA 0.787 4.908 4.120 0.001 0.000 0.306 241 V C -0.393 175.774 176.094 0.122 0.000 1.083 241 V CA -0.211 62.093 62.300 0.007 0.000 1.104 241 V CB -0.345 31.376 31.823 -0.170 0.000 1.027 241 V HN 1.343 nan 8.190 nan 0.000 0.483 242 Y N 0.000 120.332 120.300 0.054 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 242 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758