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 2hfg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS SSSIHWVRQA PGKGLEWVAW DATA SEQUENCE VPSVGFTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARRVCYNM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.522 176.600 -0.130 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 V N 1.345 121.055 119.914 -0.339 0.000 2.649 2 V HA 0.337 4.457 4.120 -0.001 0.000 0.292 2 V C -0.073 175.831 176.094 -0.316 0.000 1.055 2 V CA -0.049 61.971 62.300 -0.466 0.000 1.023 2 V CB 1.123 32.242 31.823 -1.174 0.000 0.992 2 V HN 0.505 nan 8.190 nan 0.000 0.480 3 Q N 3.796 123.541 119.800 -0.092 0.000 2.309 3 Q HA 0.535 4.875 4.340 -0.001 0.000 0.273 3 Q C -1.686 174.354 176.000 0.066 0.000 1.040 3 Q CA -0.553 55.256 55.803 0.010 0.000 0.834 3 Q CB 2.790 31.537 28.738 0.014 0.000 1.345 3 Q HN 0.625 nan 8.270 nan 0.000 0.414 4 L N 2.569 123.849 121.223 0.096 0.000 2.316 4 L HA 0.514 4.854 4.340 -0.001 0.000 0.280 4 L C -0.543 176.368 176.870 0.068 0.000 1.006 4 L CA -0.850 54.035 54.840 0.077 0.000 0.836 4 L CB 1.814 43.923 42.059 0.083 0.000 1.221 4 L HN 0.235 nan 8.230 nan 0.000 0.418 5 V N 3.137 123.075 119.914 0.039 0.000 2.333 5 V HA 0.261 4.380 4.120 -0.001 0.000 0.274 5 V C 0.269 176.395 176.094 0.054 0.000 1.028 5 V CA -0.680 61.650 62.300 0.049 0.000 0.851 5 V CB 1.164 33.006 31.823 0.033 0.000 1.000 5 V HN 0.693 nan 8.190 nan 0.000 0.456 6 E N 3.018 123.269 120.200 0.085 0.000 2.349 6 E HA 0.701 5.051 4.350 -0.001 0.000 0.262 6 E C -0.161 176.502 176.600 0.105 0.000 1.088 6 E CA -0.301 56.175 56.400 0.126 0.000 0.899 6 E CB 1.576 31.382 29.700 0.176 0.000 1.044 6 E HN 0.815 nan 8.360 nan 0.000 0.420 7 S N -1.060 114.713 115.700 0.121 0.000 2.611 7 S HA 0.638 5.108 4.470 -0.001 0.000 0.268 7 S C 0.343 174.981 174.600 0.064 0.000 1.156 7 S CA -0.452 57.794 58.200 0.076 0.000 0.817 7 S CB 1.554 64.790 63.200 0.060 0.000 1.122 7 S HN 0.867 nan 8.310 nan 0.000 0.466 8 G N -0.476 108.335 108.800 0.019 0.000 2.163 8 G HA2 0.093 4.052 3.960 -0.001 0.000 0.213 8 G HA3 0.093 4.052 3.960 -0.001 0.000 0.213 8 G C 0.669 175.533 174.900 -0.061 0.000 0.991 8 G CA 0.155 45.244 45.100 -0.019 0.000 0.653 8 G HN 1.525 nan 8.290 nan 0.000 0.518 9 G N -0.636 108.136 108.800 -0.047 0.000 2.712 9 G HA2 0.728 4.688 3.960 -0.001 0.000 0.258 9 G HA3 0.728 4.688 3.960 -0.001 0.000 0.258 9 G C 0.819 175.675 174.900 -0.073 0.000 1.241 9 G CA 1.210 46.268 45.100 -0.071 0.000 0.923 9 G HN 1.830 nan 8.290 nan 0.000 0.548 10 G N -1.683 107.072 108.800 -0.075 0.000 2.334 10 G HA2 0.434 4.394 3.960 -0.001 0.000 0.249 10 G HA3 0.434 4.394 3.960 -0.001 0.000 0.249 10 G C -1.641 173.223 174.900 -0.059 0.000 1.327 10 G CA -0.143 44.917 45.100 -0.068 0.000 0.979 10 G HN 1.365 nan 8.290 nan 0.000 0.471 11 L N 0.703 121.901 121.223 -0.042 0.000 2.325 11 L HA 0.884 5.223 4.340 -0.001 0.000 0.278 11 L C 0.106 176.978 176.870 0.003 0.000 1.023 11 L CA -0.678 54.157 54.840 -0.008 0.000 0.811 11 L CB 1.742 43.811 42.059 0.018 0.000 1.249 11 L HN 1.415 nan 8.230 nan 0.000 0.431 12 V N 1.073 121.000 119.914 0.022 0.000 3.147 12 V HA 0.552 4.671 4.120 -0.001 0.000 0.306 12 V C -0.894 175.223 176.094 0.039 0.000 1.209 12 V CA -1.063 61.245 62.300 0.013 0.000 1.023 12 V CB 1.649 33.457 31.823 -0.026 0.000 1.059 12 V HN 0.728 nan 8.190 nan 0.000 0.435 13 Q N 1.342 121.159 119.800 0.028 0.000 2.332 13 Q HA 0.353 4.693 4.340 -0.001 0.000 0.263 13 Q C -2.527 173.490 176.000 0.028 0.000 0.979 13 Q CA -1.585 54.238 55.803 0.032 0.000 0.885 13 Q CB 0.652 29.401 28.738 0.019 0.000 1.218 13 Q HN 0.523 nan 8.270 nan 0.000 0.405 14 P HA -0.071 nan 4.420 nan 0.000 0.263 14 P C 0.776 178.089 177.300 0.022 0.000 1.175 14 P CA 1.224 64.345 63.100 0.035 0.000 0.761 14 P CB 0.319 32.040 31.700 0.034 0.000 0.794 15 G N 1.639 110.452 108.800 0.021 0.000 2.284 15 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.247 15 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.247 15 G C 0.696 175.596 174.900 0.001 0.000 1.012 15 G CA 0.017 45.124 45.100 0.012 0.000 0.618 15 G HN 0.898 nan 8.290 nan 0.000 0.521 16 G N -0.294 108.504 108.800 -0.004 0.000 2.653 16 G HA2 0.569 4.528 3.960 -0.001 0.000 0.265 16 G HA3 0.569 4.528 3.960 -0.001 0.000 0.265 16 G C 0.068 174.942 174.900 -0.045 0.000 1.237 16 G CA 0.900 45.987 45.100 -0.022 0.000 0.946 16 G HN 1.045 nan 8.290 nan 0.000 0.522 17 S N -1.467 114.192 115.700 -0.068 0.000 2.634 17 S HA 0.753 5.223 4.470 -0.001 0.000 0.296 17 S C -1.353 173.163 174.600 -0.140 0.000 1.104 17 S CA -0.453 57.681 58.200 -0.110 0.000 0.920 17 S CB 1.919 65.061 63.200 -0.097 0.000 1.111 17 S HN 0.535 nan 8.310 nan 0.000 0.493 18 L N 1.460 122.560 121.223 -0.205 0.000 2.612 18 L HA 0.534 4.874 4.340 -0.001 0.000 0.256 18 L C -1.233 175.474 176.870 -0.271 0.000 0.949 18 L CA -0.271 54.438 54.840 -0.218 0.000 0.867 18 L CB 2.052 43.968 42.059 -0.238 0.000 1.417 18 L HN 0.751 nan 8.230 nan 0.000 0.414 19 R N 3.698 124.071 120.500 -0.211 0.000 2.360 19 R HA 0.738 5.078 4.340 -0.001 0.000 0.318 19 R C -1.423 174.783 176.300 -0.156 0.000 0.950 19 R CA -0.567 55.416 56.100 -0.195 0.000 0.837 19 R CB 0.859 31.079 30.300 -0.133 0.000 1.165 19 R HN 0.671 nan 8.270 nan 0.000 0.458 20 L N 2.517 123.596 121.223 -0.240 0.000 2.375 20 L HA 0.457 4.797 4.340 -0.001 0.000 0.271 20 L C -0.004 176.941 176.870 0.126 0.000 1.107 20 L CA -0.552 54.201 54.840 -0.144 0.000 0.806 20 L CB 1.798 43.590 42.059 -0.445 0.000 1.146 20 L HN 0.619 nan 8.230 nan 0.000 0.447 21 S N 0.467 116.317 115.700 0.249 0.000 2.566 21 S HA 0.479 4.949 4.470 -0.001 0.000 0.298 21 S C -0.971 173.780 174.600 0.252 0.000 1.083 21 S CA -0.567 57.789 58.200 0.260 0.000 0.978 21 S CB 2.080 65.410 63.200 0.217 0.000 1.073 21 S HN 0.723 nan 8.310 nan 0.000 0.491 22 c N 3.101 121.745 118.600 0.073 0.000 3.123 22 c HA 0.740 5.310 4.570 -0.001 0.000 0.284 22 c C 0.063 174.090 174.090 -0.105 0.000 1.076 22 c CA -0.489 55.829 56.329 -0.018 0.000 1.416 22 c CB -1.591 40.808 42.510 -0.186 0.000 1.841 22 c HN 0.952 nan 8.230 nan 0.000 0.501 23 A N 3.932 126.713 122.820 -0.065 0.000 2.328 23 A HA 0.805 5.125 4.320 -0.001 0.000 0.284 23 A C 0.328 177.863 177.584 -0.082 0.000 1.160 23 A CA 0.282 52.268 52.037 -0.086 0.000 0.818 23 A CB 0.596 19.571 19.000 -0.043 0.000 1.087 23 A HN 1.694 nan 8.150 nan 0.000 0.504 24 A N 2.237 124.971 122.820 -0.143 0.000 2.340 24 A HA 0.821 5.141 4.320 -0.001 0.000 0.331 24 A C 0.103 177.575 177.584 -0.187 0.000 1.140 24 A CA -0.429 51.505 52.037 -0.171 0.000 0.801 24 A CB 1.119 19.887 19.000 -0.385 0.000 1.234 24 A HN 0.930 nan 8.150 nan 0.000 0.469 25 S N -0.806 114.830 115.700 -0.106 0.000 2.569 25 S HA 0.708 5.177 4.470 -0.001 0.000 0.280 25 S C 0.775 175.373 174.600 -0.004 0.000 1.111 25 S CA 0.225 58.378 58.200 -0.077 0.000 0.887 25 S CB 1.728 64.906 63.200 -0.037 0.000 1.095 25 S HN 2.370 nan 8.310 nan 0.000 0.476 26 G N 0.788 109.581 108.800 -0.012 0.000 2.234 26 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 26 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 26 G C -0.159 174.829 174.900 0.146 0.000 0.987 26 G CA 0.945 46.068 45.100 0.039 0.000 0.625 26 G HN 1.332 nan 8.290 nan 0.000 0.532 27 F N -1.311 118.575 119.950 -0.107 0.000 2.711 27 F HA 0.797 5.324 4.527 -0.001 0.000 0.313 27 F C -0.491 175.263 175.800 -0.077 0.000 1.141 27 F CA -0.938 57.008 58.000 -0.091 0.000 0.941 27 F CB 1.180 40.117 39.000 -0.105 0.000 1.349 27 F HN 0.260 nan 8.300 nan 0.000 0.464 28 T N 2.281 116.726 114.554 -0.180 0.000 2.767 28 T HA 0.425 4.775 4.350 -0.001 0.000 0.288 28 T C 1.186 175.722 174.700 -0.273 0.000 0.963 28 T CA -0.311 61.623 62.100 -0.277 0.000 1.019 28 T CB 0.327 69.133 68.868 -0.103 0.000 0.923 28 T HN 0.788 nan 8.240 nan 0.000 0.468 29 I N 3.050 123.380 120.570 -0.400 0.000 2.928 29 I HA 0.053 4.223 4.170 -0.001 0.000 0.266 29 I C 2.140 178.228 176.117 -0.050 0.000 1.234 29 I CA 0.829 62.006 61.300 -0.204 0.000 1.483 29 I CB -0.397 37.463 38.000 -0.234 0.000 1.097 29 I HN 0.586 nan 8.210 nan 0.000 0.455 30 S N 1.867 117.528 115.700 -0.066 0.000 2.382 30 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 30 S C 2.016 176.600 174.600 -0.026 0.000 1.027 30 S CA 1.399 59.575 58.200 -0.039 0.000 0.991 30 S CB -0.991 62.181 63.200 -0.045 0.000 0.823 30 S HN 0.731 nan 8.310 nan 0.000 0.469 31 S N 0.207 115.903 115.700 -0.008 0.000 2.593 31 S HA 0.310 4.780 4.470 -0.001 0.000 0.217 31 S C 0.526 175.126 174.600 0.001 0.000 0.966 31 S CA -0.405 57.790 58.200 -0.009 0.000 0.914 31 S CB -0.144 63.057 63.200 0.001 0.000 0.776 31 S HN 0.320 nan 8.310 nan 0.000 0.523 32 S N 1.681 117.407 115.700 0.044 0.000 2.600 32 S HA 0.661 5.131 4.470 -0.001 0.000 0.300 32 S C -0.388 174.227 174.600 0.025 0.000 1.087 32 S CA -0.725 57.498 58.200 0.039 0.000 0.965 32 S CB 1.882 65.159 63.200 0.127 0.000 1.089 32 S HN 0.557 nan 8.310 nan 0.000 0.496 33 S N 1.738 117.432 115.700 -0.010 0.000 2.499 33 S HA 0.590 5.060 4.470 -0.001 0.000 0.279 33 S C -0.406 174.241 174.600 0.078 0.000 1.219 33 S CA -0.666 57.518 58.200 -0.027 0.000 1.062 33 S CB 0.008 63.096 63.200 -0.187 0.000 0.978 33 S HN 0.466 nan 8.310 nan 0.000 0.489 34 I N 3.762 124.349 120.570 0.029 0.000 2.412 34 I HA 0.412 4.582 4.170 -0.001 0.000 0.296 34 I C 0.421 176.496 176.117 -0.071 0.000 0.987 34 I CA -0.426 60.888 61.300 0.024 0.000 1.180 34 I CB 0.972 38.953 38.000 -0.031 0.000 1.340 34 I HN 0.760 nan 8.210 nan 0.000 0.455 35 H N 3.909 122.919 119.070 -0.100 0.000 2.637 35 H HA 0.306 4.861 4.556 -0.001 0.000 0.363 35 H C -1.437 173.764 175.328 -0.213 0.000 1.131 35 H CA -0.479 55.588 56.048 0.032 0.000 1.183 35 H CB 2.108 31.955 29.762 0.141 0.000 1.637 35 H HN 0.505 nan 8.280 nan 0.000 0.531 36 W N 2.080 123.440 121.300 0.100 0.000 2.478 36 W HA 0.481 5.141 4.660 -0.000 0.000 0.318 36 W C -0.559 175.989 176.519 0.048 0.000 1.062 36 W CA -0.435 56.964 57.345 0.090 0.000 1.210 36 W CB 1.526 31.040 29.460 0.090 0.000 1.325 36 W HN 0.155 nan 8.180 nan 0.000 0.496 37 V N 3.822 123.993 119.914 0.427 0.000 2.962 37 V HA 0.691 4.811 4.120 -0.001 0.000 0.313 37 V C -0.359 175.958 176.094 0.372 0.000 1.099 37 V CA -1.395 61.136 62.300 0.384 0.000 0.971 37 V CB 2.120 34.239 31.823 0.494 0.000 1.028 37 V HN 0.596 nan 8.190 nan 0.000 0.430 38 R N 2.280 122.893 120.500 0.188 0.000 2.740 38 R HA 0.762 5.102 4.340 -0.001 0.000 0.273 38 R C -1.396 174.920 176.300 0.026 0.000 0.998 38 R CA -0.930 55.136 56.100 -0.055 0.000 0.900 38 R CB 2.286 32.203 30.300 -0.639 0.000 1.223 38 R HN 0.636 nan 8.270 nan 0.000 0.466 39 Q N 2.044 121.851 119.800 0.012 0.000 2.347 39 Q HA 0.518 4.857 4.340 -0.001 0.000 0.265 39 Q C -1.216 174.794 176.000 0.016 0.000 1.024 39 Q CA -0.555 55.285 55.803 0.062 0.000 0.731 39 Q CB 2.083 30.910 28.738 0.149 0.000 1.245 39 Q HN 0.818 nan 8.270 nan 0.000 0.472 40 A N 4.777 127.607 122.820 0.018 0.000 2.386 40 A HA 0.518 4.838 4.320 -0.001 0.000 0.248 40 A C -2.304 175.315 177.584 0.058 0.000 1.082 40 A CA -1.173 50.888 52.037 0.039 0.000 0.789 40 A CB -0.132 18.898 19.000 0.049 0.000 1.025 40 A HN 0.605 nan 8.150 nan 0.000 0.490 41 P HA 0.245 nan 4.420 nan 0.000 0.263 41 P C 0.730 178.073 177.300 0.072 0.000 1.195 41 P CA 1.755 64.902 63.100 0.077 0.000 0.762 41 P CB 0.391 32.150 31.700 0.098 0.000 0.799 42 G N 2.007 110.847 108.800 0.066 0.000 2.323 42 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.292 42 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.292 42 G C -0.133 174.799 174.900 0.053 0.000 1.040 42 G CA 0.084 45.218 45.100 0.058 0.000 0.942 42 G HN 0.575 nan 8.290 nan 0.000 0.506 43 K N -1.087 119.345 120.400 0.054 0.000 2.533 43 K HA 0.610 4.929 4.320 -0.001 0.000 0.272 43 K C 0.801 177.434 176.600 0.054 0.000 0.985 43 K CA -0.504 55.814 56.287 0.052 0.000 0.876 43 K CB 1.738 34.270 32.500 0.054 0.000 1.452 43 K HN 0.356 nan 8.250 nan 0.000 0.439 44 G N 0.821 109.654 108.800 0.055 0.000 2.667 44 G HA2 0.195 4.155 3.960 -0.001 0.000 0.250 44 G HA3 0.195 4.155 3.960 -0.001 0.000 0.250 44 G C -0.049 174.897 174.900 0.077 0.000 1.212 44 G CA -0.566 44.570 45.100 0.059 0.000 0.874 44 G HN 0.394 nan 8.290 nan 0.000 0.561 45 L N 0.178 121.453 121.223 0.087 0.000 2.453 45 L HA 0.188 4.527 4.340 -0.001 0.000 0.272 45 L C 0.659 177.624 176.870 0.159 0.000 1.182 45 L CA 0.452 55.368 54.840 0.127 0.000 0.858 45 L CB 0.652 42.791 42.059 0.133 0.000 1.120 45 L HN 0.538 nan 8.230 nan 0.000 0.474 46 E N 3.328 123.636 120.200 0.180 0.000 2.220 46 E HA 0.098 4.447 4.350 -0.001 0.000 0.256 46 E C -1.370 175.394 176.600 0.272 0.000 0.881 46 E CA -0.758 55.765 56.400 0.205 0.000 0.766 46 E CB 1.163 30.940 29.700 0.129 0.000 1.187 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.885 127.288 121.300 0.171 0.000 2.251 47 W HA 0.131 4.790 4.660 -0.000 0.000 0.327 47 W C 0.585 177.233 176.519 0.216 0.000 1.361 47 W CA 0.176 57.651 57.345 0.217 0.000 1.234 47 W CB 0.928 30.512 29.460 0.206 0.000 1.212 47 W HN 0.366 nan 8.180 nan 0.000 0.557 48 V N 2.997 122.488 119.914 -0.704 0.000 3.013 48 V HA 0.690 4.810 4.120 -0.001 0.000 0.238 48 V C 0.382 175.851 176.094 -1.042 0.000 1.161 48 V CA 0.598 62.566 62.300 -0.555 0.000 1.170 48 V CB -0.421 31.383 31.823 -0.031 0.000 0.917 48 V HN 0.970 nan 8.190 nan 0.000 0.478 49 A N -0.178 121.899 122.820 -1.238 0.000 2.601 49 A HA 0.701 5.021 4.320 -0.001 0.000 0.291 49 A C -1.686 175.783 177.584 -0.191 0.000 1.075 49 A CA -0.240 51.323 52.037 -0.791 0.000 0.671 49 A CB 0.965 19.778 19.000 -0.311 0.000 1.277 49 A HN 1.127 nan 8.150 nan 0.000 0.417 50 W N 0.639 121.907 121.300 -0.052 0.000 3.031 50 W HA 0.782 5.442 4.660 -0.000 0.000 0.337 50 W C -1.446 174.992 176.519 -0.135 0.000 1.187 50 W CA -0.781 56.469 57.345 -0.159 0.000 1.166 50 W CB 0.993 30.211 29.460 -0.403 0.000 1.437 50 W HN 0.960 nan 8.180 nan 0.000 0.551 51 V N 1.286 121.437 119.914 0.394 0.000 3.703 51 V HA 0.659 4.778 4.120 -0.001 0.000 0.306 51 V C -2.474 173.840 176.094 0.367 0.000 1.407 51 V CA -1.443 61.084 62.300 0.380 0.000 0.974 51 V CB 2.399 34.340 31.823 0.197 0.000 1.188 51 V HN 0.495 nan 8.190 nan 0.000 0.477 52 P HA 0.169 nan 4.420 nan 0.000 0.524 52 P C 1.335 178.634 177.300 -0.001 0.000 1.093 52 P CA 1.236 64.360 63.100 0.040 0.000 2.373 52 P CB 0.684 32.395 31.700 0.019 0.000 1.201 53 S N 0.693 116.368 115.700 -0.042 0.000 2.380 53 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 53 S C 1.743 176.292 174.600 -0.085 0.000 1.043 53 S CA 2.203 60.362 58.200 -0.068 0.000 1.038 53 S CB -1.772 61.372 63.200 -0.094 0.000 0.872 53 S HN 0.116 nan 8.310 nan 0.000 0.456 54 V N -3.457 116.370 119.914 -0.145 0.000 3.635 54 V HA 0.717 4.837 4.120 -0.001 0.000 0.266 54 V C 1.558 177.658 176.094 0.011 0.000 1.316 54 V CA 0.216 62.416 62.300 -0.167 0.000 1.060 54 V CB -0.637 30.864 31.823 -0.536 0.000 0.820 54 V HN 0.931 nan 8.190 nan 0.000 0.447 55 G N 0.189 109.034 108.800 0.075 0.000 2.141 55 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 55 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 55 G C -0.297 174.818 174.900 0.358 0.000 0.982 55 G CA 0.038 45.254 45.100 0.192 0.000 0.662 55 G HN 0.380 nan 8.290 nan 0.000 0.527 56 F N 1.938 121.977 119.950 0.148 0.000 2.563 56 F HA 0.519 5.046 4.527 -0.001 0.000 0.363 56 F C 1.373 177.263 175.800 0.150 0.000 1.123 56 F CA 0.190 58.302 58.000 0.186 0.000 1.307 56 F CB 0.765 39.957 39.000 0.319 0.000 1.115 56 F HN 0.401 nan 8.300 nan 0.000 0.592 57 T N -0.805 113.742 114.554 -0.012 0.000 2.841 57 T HA 0.670 5.019 4.350 -0.001 0.000 0.296 57 T C -1.603 172.440 174.700 -1.094 0.000 1.166 57 T CA -0.832 60.953 62.100 -0.526 0.000 1.007 57 T CB 2.832 71.494 68.868 -0.343 0.000 1.253 57 T HN 0.414 nan 8.240 nan 0.000 0.511 58 D N -0.990 118.530 120.400 -1.467 0.000 2.717 58 D HA 0.562 5.202 4.640 -0.001 0.000 0.223 58 D C -2.070 173.760 176.300 -0.784 0.000 1.240 58 D CA -0.317 53.072 54.000 -1.020 0.000 0.801 58 D CB 1.586 41.703 40.800 -1.139 0.000 1.556 58 D HN 0.625 nan 8.370 nan 0.000 0.462 59 Y N 0.321 120.578 120.300 -0.071 0.000 2.512 59 Y HA 0.683 5.233 4.550 -0.000 0.000 0.348 59 Y C 0.398 176.362 175.900 0.108 0.000 0.990 59 Y CA -1.196 56.859 58.100 -0.075 0.000 1.033 59 Y CB 2.171 40.567 38.460 -0.107 0.000 1.259 59 Y HN 0.461 nan 8.280 nan 0.000 0.461 60 A N 1.338 124.273 122.820 0.192 0.000 2.425 60 A HA 0.155 4.474 4.320 -0.001 0.000 0.249 60 A C 0.683 178.337 177.584 0.116 0.000 1.084 60 A CA -0.300 51.895 52.037 0.263 0.000 0.781 60 A CB 0.121 19.244 19.000 0.204 0.000 1.019 60 A HN 0.892 nan 8.150 nan 0.000 0.490 61 D N 1.378 121.841 120.400 0.106 0.000 2.203 61 D HA -0.187 4.453 4.640 -0.001 0.000 0.199 61 D C 2.240 178.524 176.300 -0.027 0.000 0.997 61 D CA 2.130 56.150 54.000 0.034 0.000 0.863 61 D CB -0.247 40.578 40.800 0.041 0.000 0.928 61 D HN 0.695 nan 8.370 nan 0.000 0.458 62 S N -0.781 114.903 115.700 -0.027 0.000 2.474 62 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 62 S C 1.729 176.207 174.600 -0.202 0.000 0.997 62 S CA 0.532 58.687 58.200 -0.076 0.000 0.949 62 S CB 0.155 63.332 63.200 -0.037 0.000 0.766 62 S HN 0.138 nan 8.310 nan 0.000 0.517 63 V N 0.079 119.828 119.914 -0.275 0.000 3.451 63 V HA 0.329 4.449 4.120 -0.001 0.000 0.288 63 V C 0.548 176.373 176.094 -0.448 0.000 1.502 63 V CA -0.319 61.631 62.300 -0.583 0.000 1.026 63 V CB 0.301 31.688 31.823 -0.728 0.000 0.840 63 V HN 0.330 nan 8.190 nan 0.000 0.437 64 K N 0.766 121.005 120.400 -0.268 0.000 2.379 64 K HA 0.398 4.717 4.320 -0.001 0.000 0.284 64 K C 1.168 177.609 176.600 -0.265 0.000 1.044 64 K CA 1.069 57.177 56.287 -0.299 0.000 0.974 64 K CB 0.527 32.941 32.500 -0.144 0.000 0.962 64 K HN 0.373 nan 8.250 nan 0.000 0.474 65 G N 3.784 112.394 108.800 -0.317 0.000 2.194 65 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.236 65 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.236 65 G C 0.820 175.635 174.900 -0.142 0.000 0.987 65 G CA 0.262 45.242 45.100 -0.199 0.000 0.635 65 G HN 0.707 nan 8.290 nan 0.000 0.520 66 R N -1.455 118.962 120.500 -0.138 0.000 2.276 66 R HA 0.390 4.730 4.340 -0.001 0.000 0.195 66 R C 0.174 176.619 176.300 0.242 0.000 0.908 66 R CA 0.142 56.256 56.100 0.024 0.000 1.083 66 R CB 0.395 30.709 30.300 0.024 0.000 1.182 66 R HN 0.227 nan 8.270 nan 0.000 0.608 67 F N 0.807 120.645 119.950 -0.187 0.000 2.432 67 F HA 0.427 4.954 4.527 -0.001 0.000 0.329 67 F C 0.206 175.908 175.800 -0.163 0.000 1.076 67 F CA -1.088 56.823 58.000 -0.149 0.000 1.018 67 F CB 1.844 40.791 39.000 -0.089 0.000 1.201 67 F HN -0.305 nan 8.300 nan 0.000 0.489 68 T N 3.841 118.466 114.554 0.119 0.000 2.906 68 T HA 0.435 4.785 4.350 -0.001 0.000 0.302 68 T C -0.414 174.402 174.700 0.193 0.000 1.002 68 T CA -0.356 61.834 62.100 0.151 0.000 0.988 68 T CB 1.133 70.032 68.868 0.052 0.000 0.972 68 T HN 0.442 nan 8.240 nan 0.000 0.447 69 I N 3.704 124.469 120.570 0.326 0.000 2.440 69 I HA 0.673 4.843 4.170 -0.001 0.000 0.294 69 I C 0.010 176.250 176.117 0.204 0.000 0.995 69 I CA 0.126 61.555 61.300 0.214 0.000 1.306 69 I CB 0.869 38.959 38.000 0.150 0.000 1.407 69 I HN 0.838 nan 8.210 nan 0.000 0.501 70 S N 5.450 121.293 115.700 0.239 0.000 2.636 70 S HA 0.904 5.374 4.470 -0.001 0.000 0.268 70 S C -1.160 173.600 174.600 0.266 0.000 1.159 70 S CA -0.676 57.664 58.200 0.233 0.000 0.815 70 S CB 1.688 65.019 63.200 0.218 0.000 1.130 70 S HN 0.946 nan 8.310 nan 0.000 0.471 71 A N 0.305 123.258 122.820 0.222 0.000 2.572 71 A HA 0.789 5.109 4.320 -0.001 0.000 0.295 71 A C -2.010 175.677 177.584 0.171 0.000 1.072 71 A CA -0.467 51.663 52.037 0.154 0.000 0.691 71 A CB 1.841 20.883 19.000 0.069 0.000 1.291 71 A HN 0.838 nan 8.150 nan 0.000 0.404 72 D N 1.316 121.803 120.400 0.145 0.000 2.462 72 D HA 0.337 4.977 4.640 -0.001 0.000 0.245 72 D C 1.343 177.665 176.300 0.037 0.000 1.122 72 D CA 0.402 54.479 54.000 0.128 0.000 0.864 72 D CB 1.420 42.353 40.800 0.220 0.000 1.098 72 D HN 0.556 nan 8.370 nan 0.000 0.541 73 T N 0.387 114.950 114.554 0.015 0.000 2.788 73 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 73 T C 1.778 176.458 174.700 -0.034 0.000 1.044 73 T CA 1.635 63.720 62.100 -0.024 0.000 1.139 73 T CB -0.282 68.573 68.868 -0.021 0.000 0.867 73 T HN 0.293 nan 8.240 nan 0.000 0.454 74 S N 1.689 117.382 115.700 -0.011 0.000 2.428 74 S HA 0.047 4.517 4.470 -0.001 0.000 0.230 74 S C 1.871 176.460 174.600 -0.018 0.000 1.014 74 S CA 0.365 58.556 58.200 -0.015 0.000 0.957 74 S CB -0.396 62.803 63.200 -0.002 0.000 0.784 74 S HN 0.586 nan 8.310 nan 0.000 0.499 75 K N 0.925 121.323 120.400 -0.004 0.000 2.404 75 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 75 K C 0.219 176.785 176.600 -0.058 0.000 1.023 75 K CA 0.181 56.465 56.287 -0.006 0.000 1.094 75 K CB -0.191 32.342 32.500 0.054 0.000 0.841 75 K HN 0.329 nan 8.250 nan 0.000 0.523 76 N N 1.562 120.207 118.700 -0.090 0.000 2.710 76 N HA -0.146 4.594 4.740 -0.001 0.000 0.249 76 N C -1.531 173.861 175.510 -0.195 0.000 1.059 76 N CA 1.062 54.013 53.050 -0.165 0.000 0.720 76 N CB -0.924 37.445 38.487 -0.197 0.000 0.983 76 N HN 0.073 nan 8.380 nan 0.000 0.544 77 T N -0.489 113.954 114.554 -0.185 0.000 2.876 77 T HA 0.815 5.165 4.350 -0.001 0.000 0.289 77 T C -0.265 174.176 174.700 -0.431 0.000 1.014 77 T CA -0.009 61.913 62.100 -0.296 0.000 0.986 77 T CB 1.872 70.560 68.868 -0.301 0.000 1.021 77 T HN 0.365 nan 8.240 nan 0.000 0.458 78 A N 2.149 124.711 122.820 -0.430 0.000 2.330 78 A HA 0.899 5.219 4.320 -0.001 0.000 0.329 78 A C -1.695 175.663 177.584 -0.377 0.000 1.135 78 A CA -0.649 51.206 52.037 -0.302 0.000 0.817 78 A CB 0.822 19.791 19.000 -0.052 0.000 1.269 78 A HN 0.774 nan 8.150 nan 0.000 0.469 79 Y N -0.559 119.913 120.300 0.287 0.000 2.570 79 Y HA 0.652 5.202 4.550 -0.001 0.000 0.345 79 Y C -0.551 175.423 175.900 0.123 0.000 1.014 79 Y CA -0.960 57.267 58.100 0.212 0.000 1.063 79 Y CB 2.148 40.651 38.460 0.071 0.000 1.272 79 Y HN 0.516 nan 8.280 nan 0.000 0.477 80 L N 2.727 123.902 121.223 -0.081 0.000 2.427 80 L HA 0.481 4.821 4.340 -0.001 0.000 0.264 80 L C -0.816 175.815 176.870 -0.398 0.000 0.989 80 L CA -0.599 53.962 54.840 -0.466 0.000 0.865 80 L CB 1.054 42.310 42.059 -1.338 0.000 1.209 80 L HN 0.670 nan 8.230 nan 0.000 0.430 81 Q N 3.737 123.395 119.800 -0.236 0.000 2.306 81 Q HA 0.805 5.145 4.340 -0.001 0.000 0.241 81 Q C -1.625 174.144 176.000 -0.385 0.000 0.948 81 Q CA 0.249 55.900 55.803 -0.253 0.000 0.886 81 Q CB 1.095 29.751 28.738 -0.137 0.000 1.227 81 Q HN 0.706 nan 8.270 nan 0.000 0.457 82 L N 2.364 123.628 121.223 0.068 0.000 2.731 82 L HA 0.539 4.879 4.340 -0.001 0.000 0.256 82 L C -1.017 175.903 176.870 0.084 0.000 0.947 82 L CA -0.690 54.209 54.840 0.099 0.000 0.914 82 L CB 2.225 44.308 42.059 0.041 0.000 1.470 82 L HN 0.664 nan 8.230 nan 0.000 0.421 83 R N 0.319 120.882 120.500 0.106 0.000 2.867 83 R HA 0.700 5.040 4.340 -0.001 0.000 0.268 83 R C 0.654 177.013 176.300 0.098 0.000 1.014 83 R CA -0.240 55.910 56.100 0.083 0.000 0.946 83 R CB 1.657 31.997 30.300 0.067 0.000 1.208 83 R HN 0.719 nan 8.270 nan 0.000 0.477 84 A N 1.429 124.299 122.820 0.084 0.000 1.915 84 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 84 A C 1.757 179.404 177.584 0.105 0.000 1.198 84 A CA 2.294 54.388 52.037 0.094 0.000 0.647 84 A CB -0.797 18.249 19.000 0.076 0.000 0.825 84 A HN 0.919 nan 8.150 nan 0.000 0.456 85 E N -0.664 119.590 120.200 0.090 0.000 2.401 85 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 85 E C 0.321 176.994 176.600 0.122 0.000 1.023 85 E CA 1.176 57.629 56.400 0.089 0.000 0.859 85 E CB -0.365 29.373 29.700 0.062 0.000 0.780 85 E HN 0.584 nan 8.360 nan 0.000 0.523 86 D N 1.230 121.730 120.400 0.167 0.000 2.347 86 D HA -0.019 4.621 4.640 -0.001 0.000 0.213 86 D C 0.054 176.537 176.300 0.305 0.000 0.985 86 D CA 0.448 54.615 54.000 0.278 0.000 0.879 86 D CB 0.020 41.032 40.800 0.353 0.000 0.919 86 D HN 0.043 nan 8.370 nan 0.000 0.526 87 T N 1.685 116.364 114.554 0.208 0.000 2.792 87 T HA 0.345 4.695 4.350 -0.001 0.000 0.286 87 T C 0.206 175.012 174.700 0.176 0.000 0.970 87 T CA 0.179 62.395 62.100 0.194 0.000 1.187 87 T CB 0.334 69.295 68.868 0.156 0.000 0.915 87 T HN 0.154 nan 8.240 nan 0.000 0.529 88 A N 3.453 126.406 122.820 0.221 0.000 2.540 88 A HA 0.624 4.943 4.320 -0.001 0.000 0.291 88 A C -0.986 176.655 177.584 0.095 0.000 1.083 88 A CA -0.798 51.277 52.037 0.064 0.000 0.650 88 A CB 0.946 19.829 19.000 -0.195 0.000 1.292 88 A HN 0.520 nan 8.150 nan 0.000 0.435 89 V N 1.217 121.113 119.914 -0.031 0.000 2.432 89 V HA 0.358 4.478 4.120 -0.001 0.000 0.271 89 V C -1.139 174.848 176.094 -0.179 0.000 1.046 89 V CA 0.152 62.405 62.300 -0.078 0.000 0.945 89 V CB 0.194 31.925 31.823 -0.153 0.000 0.992 89 V HN 0.617 nan 8.190 nan 0.000 0.471 90 Y N 4.840 125.079 120.300 -0.102 0.000 2.342 90 Y HA 0.556 5.106 4.550 -0.001 0.000 0.338 90 Y C -0.177 175.779 175.900 0.092 0.000 0.965 90 Y CA -0.665 57.493 58.100 0.095 0.000 1.159 90 Y CB 0.899 39.436 38.460 0.127 0.000 1.157 90 Y HN 0.532 nan 8.280 nan 0.000 0.486 91 Y N 1.981 122.564 120.300 0.473 0.000 2.387 91 Y HA 0.539 5.089 4.550 -0.001 0.000 0.330 91 Y C 0.479 176.516 175.900 0.229 0.000 1.133 91 Y CA -1.220 57.118 58.100 0.397 0.000 1.152 91 Y CB 1.147 39.904 38.460 0.494 0.000 1.215 91 Y HN 0.686 nan 8.280 nan 0.000 0.466 92 c N 0.651 119.249 118.600 -0.003 0.000 2.470 92 c HA 1.027 5.597 4.570 -0.001 0.000 0.341 92 c C -0.199 173.694 174.090 -0.329 0.000 1.190 92 c CA -0.734 55.230 56.329 -0.608 0.000 1.904 92 c CB 0.500 42.248 42.510 -1.270 0.000 2.354 92 c HN 1.052 nan 8.230 nan 0.000 0.509 93 A N 2.138 124.682 122.820 -0.460 0.000 2.594 93 A HA 0.847 5.166 4.320 -0.001 0.000 0.295 93 A C -0.753 176.627 177.584 -0.340 0.000 1.071 93 A CA -0.715 50.961 52.037 -0.602 0.000 0.685 93 A CB 1.195 19.411 19.000 -1.306 0.000 1.285 93 A HN 1.206 nan 8.150 nan 0.000 0.405 94 R N 1.409 121.726 120.500 -0.305 0.000 2.368 94 R HA 0.563 4.903 4.340 -0.001 0.000 0.302 94 R C -0.377 175.766 176.300 -0.262 0.000 1.002 94 R CA -0.537 55.455 56.100 -0.180 0.000 0.929 94 R CB 0.942 31.093 30.300 -0.249 0.000 1.073 94 R HN 0.757 nan 8.270 nan 0.000 0.464 95 R N 4.275 124.673 120.500 -0.171 0.000 2.210 95 R HA 0.155 4.494 4.340 -0.001 0.000 0.338 95 R C -0.765 175.393 176.300 -0.236 0.000 1.062 95 R CA -0.375 55.577 56.100 -0.246 0.000 0.902 95 R CB 1.008 31.190 30.300 -0.197 0.000 1.050 95 R HN 0.510 nan 8.270 nan 0.000 0.461 96 V N 5.855 125.599 119.914 -0.284 0.000 2.649 96 V HA 0.232 4.352 4.120 -0.001 0.000 0.292 96 V C -0.574 175.270 176.094 -0.418 0.000 1.055 96 V CA -0.264 61.812 62.300 -0.375 0.000 1.023 96 V CB 1.058 32.628 31.823 -0.421 0.000 0.992 96 V HN 0.914 nan 8.190 nan 0.000 0.480 97 C N 6.081 125.105 119.300 -0.460 0.000 2.507 97 C HA 0.705 5.164 4.460 -0.001 0.000 0.319 97 C C -0.974 173.738 174.990 -0.464 0.000 1.208 97 C CA -0.860 57.941 59.018 -0.363 0.000 1.619 97 C CB 1.152 28.774 27.740 -0.196 0.000 2.230 97 C HN 0.837 nan 8.230 nan 0.000 0.492 98 Y N 1.229 121.500 120.300 -0.049 0.000 2.468 98 Y HA 0.373 4.923 4.550 -0.001 0.000 0.342 98 Y C 0.908 176.787 175.900 -0.034 0.000 1.021 98 Y CA -0.752 57.325 58.100 -0.038 0.000 1.079 98 Y CB 0.771 39.209 38.460 -0.036 0.000 1.226 98 Y HN 0.595 nan 8.280 nan 0.000 0.460 99 N N 2.900 121.679 118.700 0.131 0.000 2.683 99 N HA 0.041 4.781 4.740 -0.001 0.000 0.256 99 N C -0.880 174.660 175.510 0.049 0.000 1.270 99 N CA 0.194 53.280 53.050 0.060 0.000 0.954 99 N CB -0.149 38.362 38.487 0.040 0.000 1.289 99 N HN 0.666 nan 8.380 nan 0.000 0.508 100 M N 1.091 120.603 119.600 -0.147 0.000 2.201 100 M HA 0.042 4.522 4.480 -0.001 0.000 0.345 100 M C 0.911 177.178 176.300 -0.055 0.000 1.352 100 M CA -0.348 54.801 55.300 -0.251 0.000 1.218 100 M CB 0.872 33.200 32.600 -0.453 0.000 1.512 100 M HN 0.089 nan 8.290 nan 0.000 0.447 101 D N 2.079 122.396 120.400 -0.138 0.000 2.323 101 D HA -0.062 4.577 4.640 -0.001 0.000 0.218 101 D C -0.197 175.956 176.300 -0.245 0.000 0.973 101 D CA 0.994 54.909 54.000 -0.142 0.000 0.890 101 D CB 0.120 40.791 40.800 -0.215 0.000 1.011 101 D HN 0.346 nan 8.370 nan 0.000 0.499 102 Y N -0.739 119.524 120.300 -0.062 0.000 2.377 102 Y HA 0.452 5.001 4.550 -0.001 0.000 0.339 102 Y C -0.716 175.134 175.900 -0.083 0.000 1.011 102 Y CA -0.941 57.169 58.100 0.017 0.000 1.093 102 Y CB 1.422 39.835 38.460 -0.079 0.000 1.201 102 Y HN -0.174 nan 8.280 nan 0.000 0.455 103 W N 1.002 122.369 121.300 0.112 0.000 2.915 103 W HA 0.646 5.306 4.660 -0.001 0.000 0.337 103 W C 0.287 176.875 176.519 0.115 0.000 1.102 103 W CA -1.300 56.087 57.345 0.069 0.000 1.224 103 W CB 1.441 30.898 29.460 -0.003 0.000 1.416 103 W HN 0.716 nan 8.180 nan 0.000 0.503 104 G N 0.928 109.925 108.800 0.329 0.000 2.683 104 G HA2 0.242 4.201 3.960 -0.001 0.000 0.260 104 G HA3 0.242 4.201 3.960 -0.001 0.000 0.260 104 G C 0.249 175.372 174.900 0.371 0.000 1.238 104 G CA -0.290 44.974 45.100 0.273 0.000 0.934 104 G HN 0.565 nan 8.290 nan 0.000 0.534 105 Q N -0.731 119.227 119.800 0.264 0.000 2.432 105 Q HA 0.393 4.733 4.340 -0.001 0.000 0.205 105 Q C 1.077 177.225 176.000 0.245 0.000 0.945 105 Q CA 0.378 56.330 55.803 0.248 0.000 0.924 105 Q CB 0.030 28.855 28.738 0.146 0.000 1.016 105 Q HN 1.414 nan 8.270 nan 0.000 0.503 106 G N -0.309 108.580 108.800 0.149 0.000 2.879 106 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.686 106 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.686 106 G C -0.754 174.068 174.900 -0.130 0.000 1.115 106 G CA -0.259 44.657 45.100 -0.306 0.000 0.770 106 G HN 0.211 nan 8.290 nan 0.000 0.601 107 T N 2.530 117.035 114.554 -0.082 0.000 2.881 107 T HA 0.581 4.931 4.350 -0.001 0.000 0.290 107 T C 0.186 174.899 174.700 0.022 0.000 1.000 107 T CA -0.653 61.446 62.100 -0.001 0.000 0.978 107 T CB 1.060 69.959 68.868 0.051 0.000 0.997 107 T HN 0.904 nan 8.240 nan 0.000 0.443 108 L N 6.084 127.306 121.223 -0.001 0.000 2.361 108 L HA 0.543 4.882 4.340 -0.001 0.000 0.278 108 L C -0.791 176.094 176.870 0.024 0.000 1.113 108 L CA -0.350 54.503 54.840 0.021 0.000 0.849 108 L CB 0.796 42.841 42.059 -0.023 0.000 1.155 108 L HN 0.448 nan 8.230 nan 0.000 0.452 109 V N 3.924 123.894 119.914 0.094 0.000 2.357 109 V HA 0.337 4.457 4.120 -0.001 0.000 0.284 109 V C 0.095 176.233 176.094 0.072 0.000 1.018 109 V CA -0.531 61.785 62.300 0.027 0.000 0.841 109 V CB 1.634 33.405 31.823 -0.088 0.000 0.991 109 V HN 0.760 nan 8.190 nan 0.000 0.437 110 T N 4.497 119.067 114.554 0.026 0.000 2.770 110 T HA 0.499 4.849 4.350 -0.001 0.000 0.283 110 T C -0.236 174.514 174.700 0.084 0.000 0.988 110 T CA -0.384 61.749 62.100 0.055 0.000 0.957 110 T CB 1.525 70.376 68.868 -0.028 0.000 0.930 110 T HN 0.326 nan 8.240 nan 0.000 0.443 111 V N 3.662 123.649 119.914 0.120 0.000 2.333 111 V HA 0.767 4.887 4.120 -0.001 0.000 0.274 111 V C 0.089 176.272 176.094 0.148 0.000 1.028 111 V CA -0.272 62.094 62.300 0.111 0.000 0.851 111 V CB 0.835 32.718 31.823 0.099 0.000 1.000 111 V HN 1.000 nan 8.190 nan 0.000 0.456 112 S N 3.044 118.837 115.700 0.155 0.000 2.608 112 S HA 0.254 4.724 4.470 -0.001 0.000 0.285 112 S C 0.557 175.239 174.600 0.137 0.000 1.108 112 S CA 0.109 58.414 58.200 0.174 0.000 0.858 112 S CB 1.753 65.155 63.200 0.336 0.000 1.077 112 S HN 0.940 nan 8.310 nan 0.000 0.450 113 S N 2.234 117.975 115.700 0.068 0.000 2.548 113 S HA 0.495 4.965 4.470 -0.001 0.000 0.215 113 S C 1.005 175.615 174.600 0.016 0.000 0.976 113 S CA 0.319 58.543 58.200 0.040 0.000 0.908 113 S CB -0.272 62.934 63.200 0.011 0.000 0.781 113 S HN 1.405 nan 8.310 nan 0.000 0.519 114 A N 2.029 124.826 122.820 -0.039 0.000 2.466 114 A HA 0.541 4.861 4.320 -0.001 0.000 0.238 114 A C 0.533 178.142 177.584 0.042 0.000 1.074 114 A CA -0.294 51.645 52.037 -0.162 0.000 0.774 114 A CB 0.018 18.601 19.000 -0.695 0.000 1.015 114 A HN 0.488 nan 8.150 nan 0.000 0.498 115 S N 0.115 115.836 115.700 0.035 0.000 2.610 115 S HA 0.463 4.932 4.470 -0.001 0.000 0.273 115 S C 0.493 175.254 174.600 0.268 0.000 1.274 115 S CA 0.022 58.302 58.200 0.132 0.000 1.023 115 S CB 1.215 64.458 63.200 0.073 0.000 0.962 115 S HN 1.081 nan 8.310 nan 0.000 0.523 116 T N 0.925 115.638 114.554 0.265 0.000 2.799 116 T HA 0.256 4.606 4.350 -0.001 0.000 0.296 116 T C -0.443 174.412 174.700 0.258 0.000 0.947 116 T CA -0.357 61.930 62.100 0.311 0.000 1.141 116 T CB -0.169 68.822 68.868 0.206 0.000 0.891 116 T HN 0.583 nan 8.240 nan 0.000 0.533 117 K N 3.434 124.016 120.400 0.304 0.000 2.270 117 K HA 0.599 4.918 4.320 -0.001 0.000 0.255 117 K C 0.413 177.135 176.600 0.203 0.000 0.936 117 K CA -0.901 55.512 56.287 0.209 0.000 0.809 117 K CB 1.469 34.061 32.500 0.153 0.000 1.131 117 K HN 0.852 nan 8.250 nan 0.000 0.427 118 G N 3.838 112.728 108.800 0.150 0.000 2.476 118 G HA2 0.317 4.277 3.960 -0.001 0.000 0.269 118 G HA3 0.317 4.277 3.960 -0.001 0.000 0.269 118 G C -2.387 172.513 174.900 0.000 0.000 1.195 118 G CA -1.014 44.136 45.100 0.084 0.000 0.843 118 G HN 0.439 nan 8.290 nan 0.000 0.545 119 P HA 0.275 nan 4.420 nan 0.000 0.276 119 P C -0.441 176.799 177.300 -0.101 0.000 1.261 119 P CA -0.421 62.656 63.100 -0.038 0.000 0.800 119 P CB 1.355 33.002 31.700 -0.089 0.000 1.066 120 S N -0.385 115.211 115.700 -0.172 0.000 2.509 120 S HA 0.424 4.894 4.470 -0.001 0.000 0.297 120 S C -0.232 173.979 174.600 -0.648 0.000 1.118 120 S CA -0.655 57.289 58.200 -0.427 0.000 1.074 120 S CB 1.040 63.927 63.200 -0.520 0.000 1.038 120 S HN 0.197 nan 8.310 nan 0.000 0.498 121 V N 3.979 123.510 119.914 -0.639 0.000 2.357 121 V HA 0.495 4.615 4.120 -0.001 0.000 0.284 121 V C -1.170 174.639 176.094 -0.476 0.000 1.018 121 V CA -0.518 61.511 62.300 -0.452 0.000 0.841 121 V CB 0.084 31.769 31.823 -0.230 0.000 0.991 121 V HN 0.702 nan 8.190 nan 0.000 0.437 122 F N 6.267 126.242 119.950 0.040 0.000 2.480 122 F HA 0.667 5.194 4.527 -0.001 0.000 0.329 122 F C -2.110 173.728 175.800 0.064 0.000 1.091 122 F CA -3.085 54.943 58.000 0.047 0.000 0.972 122 F CB 1.744 40.771 39.000 0.046 0.000 1.150 122 F HN 0.275 nan 8.300 nan 0.000 0.467 123 P HA 0.282 nan 4.420 nan 0.000 0.278 123 P C -0.983 176.426 177.300 0.182 0.000 1.238 123 P CA -0.254 62.966 63.100 0.200 0.000 0.794 123 P CB 1.242 33.042 31.700 0.167 0.000 0.955 124 L N 2.054 123.383 121.223 0.177 0.000 2.283 124 L HA 0.501 4.841 4.340 -0.001 0.000 0.281 124 L C 0.750 177.685 176.870 0.108 0.000 1.033 124 L CA -0.862 54.058 54.840 0.134 0.000 0.848 124 L CB 0.893 43.036 42.059 0.140 0.000 1.226 124 L HN 0.358 nan 8.230 nan 0.000 0.429 125 A N 5.805 128.677 122.820 0.086 0.000 2.401 125 A HA 0.635 4.954 4.320 -0.001 0.000 0.259 125 A C -2.130 175.482 177.584 0.047 0.000 1.103 125 A CA -1.098 50.983 52.037 0.073 0.000 0.789 125 A CB -0.152 18.888 19.000 0.066 0.000 1.035 125 A HN 0.432 nan 8.150 nan 0.000 0.491 126 P HA 0.264 nan 4.420 nan 0.000 0.275 126 P C 0.244 177.556 177.300 0.020 0.000 1.227 126 P CA 0.619 63.727 63.100 0.014 0.000 0.781 126 P CB 1.054 32.753 31.700 -0.000 0.000 0.906 135 T N 0.831 115.379 114.554 -0.011 0.000 2.861 135 T HA 0.755 5.105 4.350 -0.001 0.000 0.287 135 T C -0.343 174.340 174.700 -0.028 0.000 1.003 135 T CA 0.398 62.485 62.100 -0.022 0.000 0.977 135 T CB 1.653 70.507 68.868 -0.024 0.000 0.996 135 T HN 1.239 nan 8.240 nan 0.000 0.448 136 A N 1.878 124.670 122.820 -0.047 0.000 2.350 136 A HA 0.903 5.223 4.320 -0.001 0.000 0.324 136 A C -0.192 177.337 177.584 -0.092 0.000 1.118 136 A CA -0.871 51.133 52.037 -0.055 0.000 0.783 136 A CB 0.964 19.934 19.000 -0.050 0.000 1.236 136 A HN 1.055 nan 8.150 nan 0.000 0.457 137 A N 1.360 124.139 122.820 -0.069 0.000 2.305 137 A HA 0.777 5.096 4.320 -0.001 0.000 0.322 137 A C -0.410 177.120 177.584 -0.090 0.000 1.187 137 A CA -0.322 51.667 52.037 -0.080 0.000 0.825 137 A CB 0.210 19.196 19.000 -0.023 0.000 1.164 137 A HN 1.968 nan 8.150 nan 0.000 0.498 138 L N -0.346 120.790 121.223 -0.145 0.000 2.502 138 L HA 1.091 5.431 4.340 -0.001 0.000 0.253 138 L C 0.018 176.840 176.870 -0.080 0.000 1.070 138 L CA 0.043 54.824 54.840 -0.098 0.000 0.871 138 L CB 1.287 43.260 42.059 -0.143 0.000 1.487 138 L HN 1.428 nan 8.230 nan 0.000 0.408 139 G N -1.593 107.266 108.800 0.098 0.000 2.341 139 G HA2 0.563 4.523 3.960 -0.001 0.000 0.299 139 G HA3 0.563 4.523 3.960 -0.001 0.000 0.299 139 G C -1.615 173.560 174.900 0.457 0.000 1.274 139 G CA -0.056 45.245 45.100 0.336 0.000 0.853 139 G HN 1.800 nan 8.290 nan 0.000 0.493 140 c N -1.202 117.660 118.600 0.438 0.000 3.170 140 c HA 0.862 5.432 4.570 -0.001 0.000 0.319 140 c C -1.187 173.022 174.090 0.197 0.000 1.260 140 c CA -1.015 55.466 56.329 0.254 0.000 1.374 140 c CB 0.746 43.342 42.510 0.143 0.000 1.739 140 c HN 1.484 nan 8.230 nan 0.000 0.479 141 L N 3.290 124.618 121.223 0.175 0.000 2.305 141 L HA 0.809 5.149 4.340 -0.001 0.000 0.284 141 L C -0.740 176.200 176.870 0.117 0.000 1.013 141 L CA -0.239 54.712 54.840 0.185 0.000 0.819 141 L CB 1.652 43.859 42.059 0.248 0.000 1.227 141 L HN 0.725 nan 8.230 nan 0.000 0.417 142 V N 5.547 125.530 119.914 0.116 0.000 2.275 142 V HA 0.449 4.569 4.120 -0.001 0.000 0.272 142 V C -0.017 176.183 176.094 0.176 0.000 1.028 142 V CA -0.586 61.753 62.300 0.066 0.000 0.810 142 V CB 0.711 32.559 31.823 0.042 0.000 1.043 142 V HN 0.760 nan 8.190 nan 0.000 0.453 143 K N 3.088 123.556 120.400 0.114 0.000 2.221 143 K HA 0.472 4.792 4.320 -0.001 0.000 0.258 143 K C -0.878 175.808 176.600 0.144 0.000 0.944 143 K CA -0.479 55.911 56.287 0.172 0.000 0.823 143 K CB 1.038 33.699 32.500 0.267 0.000 1.113 143 K HN 0.642 nan 8.250 nan 0.000 0.431 144 D N 2.406 122.865 120.400 0.098 0.000 2.897 144 D HA -0.189 4.451 4.640 -0.001 0.000 0.250 144 D C -1.307 175.046 176.300 0.088 0.000 1.086 144 D CA 1.058 55.087 54.000 0.048 0.000 0.799 144 D CB -1.474 39.368 40.800 0.069 0.000 1.043 144 D HN 0.516 nan 8.370 nan 0.000 0.427 145 Y N -1.435 118.885 120.300 0.034 0.000 2.562 145 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 145 Y C -1.105 174.941 175.900 0.244 0.000 1.025 145 Y CA -1.678 56.400 58.100 -0.036 0.000 1.082 145 Y CB 1.601 39.813 38.460 -0.415 0.000 1.264 145 Y HN -0.034 nan 8.280 nan 0.000 0.478 146 F N 3.473 123.570 119.950 0.246 0.000 2.628 146 F HA 0.682 5.208 4.527 -0.000 0.000 0.309 146 F C -2.943 173.116 175.800 0.431 0.000 1.108 146 F CA -2.271 55.931 58.000 0.336 0.000 0.971 146 F CB 2.477 41.582 39.000 0.175 0.000 1.279 146 F HN 0.445 nan 8.300 nan 0.000 0.441 147 P HA 0.232 nan 4.420 nan 0.000 0.306 147 P C -0.921 176.383 177.300 0.006 0.000 1.309 147 P CA -0.286 62.400 63.100 -0.690 0.000 0.759 147 P CB 0.950 32.167 31.700 -0.804 0.000 1.314 148 E N 0.117 120.190 120.200 -0.212 0.000 2.422 148 E HA 0.161 4.511 4.350 -0.001 0.000 0.260 148 E C -1.848 174.715 176.600 -0.062 0.000 1.108 148 E CA -0.665 55.667 56.400 -0.113 0.000 0.943 148 E CB -0.443 29.061 29.700 -0.327 0.000 0.961 148 E HN 0.421 nan 8.360 nan 0.000 0.443 149 P HA 0.353 nan 4.420 nan 0.000 0.291 149 P C -0.925 176.354 177.300 -0.035 0.000 1.304 149 P CA -0.710 62.382 63.100 -0.013 0.000 0.929 149 P CB 1.280 32.954 31.700 -0.043 0.000 1.317 150 V N 0.113 119.944 119.914 -0.139 0.000 2.667 150 V HA 0.570 4.689 4.120 -0.001 0.000 0.308 150 V C 0.232 176.257 176.094 -0.115 0.000 1.048 150 V CA -0.270 61.895 62.300 -0.225 0.000 0.928 150 V CB 1.920 33.436 31.823 -0.511 0.000 1.004 150 V HN 0.860 nan 8.190 nan 0.000 0.444 151 T N 1.508 115.999 114.554 -0.106 0.000 2.888 151 T HA 0.822 5.172 4.350 -0.001 0.000 0.284 151 T C -0.949 173.692 174.700 -0.099 0.000 1.017 151 T CA -0.697 61.357 62.100 -0.076 0.000 1.022 151 T CB 1.708 70.539 68.868 -0.062 0.000 1.013 151 T HN 0.373 nan 8.240 nan 0.000 0.465 152 V N 2.551 122.415 119.914 -0.084 0.000 2.569 152 V HA 0.733 4.852 4.120 -0.001 0.000 0.301 152 V C -0.101 175.916 176.094 -0.129 0.000 1.044 152 V CA -0.722 61.490 62.300 -0.146 0.000 0.874 152 V CB 1.534 33.282 31.823 -0.125 0.000 1.002 152 V HN 1.299 nan 8.190 nan 0.000 0.424 153 S N 3.434 119.013 115.700 -0.202 0.000 2.632 153 S HA 0.842 5.311 4.470 -0.001 0.000 0.289 153 S C -1.708 172.756 174.600 -0.226 0.000 1.115 153 S CA -0.692 57.449 58.200 -0.099 0.000 0.889 153 S CB 2.036 65.218 63.200 -0.029 0.000 1.116 153 S HN 0.520 nan 8.310 nan 0.000 0.486 154 W N 0.831 122.141 121.300 0.016 0.000 2.736 154 W HA 0.510 5.170 4.660 -0.001 0.000 0.335 154 W C -0.100 176.447 176.519 0.046 0.000 1.059 154 W CA -0.303 57.066 57.345 0.039 0.000 1.226 154 W CB 1.001 30.487 29.460 0.045 0.000 1.416 154 W HN 0.839 nan 8.180 nan 0.000 0.505 155 N N 1.772 120.658 118.700 0.311 0.000 2.707 155 N HA -0.243 4.496 4.740 -0.001 0.000 0.253 155 N C 0.053 175.625 175.510 0.103 0.000 0.998 155 N CA 1.720 54.882 53.050 0.186 0.000 0.751 155 N CB -1.624 36.981 38.487 0.195 0.000 0.920 155 N HN 0.526 nan 8.380 nan 0.000 0.539 156 S N -2.690 113.047 115.700 0.062 0.000 3.682 156 S HA -0.108 4.362 4.470 -0.001 0.000 0.354 156 S C 1.307 175.930 174.600 0.039 0.000 1.034 156 S CA 1.754 59.971 58.200 0.030 0.000 1.084 156 S CB -1.594 61.618 63.200 0.020 0.000 0.903 156 S HN 1.594 nan 8.310 nan 0.000 0.470 157 G N -0.850 107.985 108.800 0.059 0.000 2.175 157 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.244 157 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.244 157 G C 0.703 175.641 174.900 0.062 0.000 0.982 157 G CA 0.805 45.938 45.100 0.055 0.000 0.641 157 G HN 1.661 nan 8.290 nan 0.000 0.527 158 A N -0.773 122.094 122.820 0.079 0.000 2.030 158 A HA 0.667 4.987 4.320 -0.001 0.000 0.215 158 A C 1.108 178.741 177.584 0.082 0.000 1.164 158 A CA 0.987 53.066 52.037 0.069 0.000 0.697 158 A CB 0.212 19.250 19.000 0.063 0.000 0.827 158 A HN 0.846 nan 8.150 nan 0.000 0.457 159 L N 1.006 122.305 121.223 0.127 0.000 2.287 159 L HA 0.379 4.719 4.340 -0.001 0.000 0.287 159 L C 0.852 177.782 176.870 0.099 0.000 1.022 159 L CA 0.237 55.146 54.840 0.116 0.000 0.814 159 L CB 1.838 44.002 42.059 0.176 0.000 1.217 159 L HN 0.466 nan 8.230 nan 0.000 0.420 160 T N -2.576 111.994 114.554 0.027 0.000 3.098 160 T HA 0.120 4.470 4.350 -0.001 0.000 0.256 160 T C 0.647 175.309 174.700 -0.064 0.000 0.921 160 T CA -0.179 61.924 62.100 0.004 0.000 0.916 160 T CB 0.220 69.094 68.868 0.010 0.000 1.246 160 T HN 0.374 nan 8.240 nan 0.000 0.511 161 S N 1.420 117.078 115.700 -0.070 0.000 2.531 161 S HA 0.493 4.963 4.470 -0.001 0.000 0.279 161 S C 1.524 176.028 174.600 -0.159 0.000 1.305 161 S CA 0.351 58.491 58.200 -0.100 0.000 1.058 161 S CB 0.443 63.604 63.200 -0.066 0.000 0.899 161 S HN 1.151 nan 8.310 nan 0.000 0.493 162 G N 1.735 110.409 108.800 -0.209 0.000 2.162 162 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 162 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 162 G C 0.131 174.795 174.900 -0.392 0.000 0.976 162 G CA 0.057 44.996 45.100 -0.268 0.000 0.655 162 G HN 0.685 nan 8.290 nan 0.000 0.533 163 V N 2.139 121.819 119.914 -0.389 0.000 2.583 163 V HA 0.486 4.606 4.120 -0.001 0.000 0.287 163 V C 0.243 176.042 176.094 -0.491 0.000 1.051 163 V CA -0.321 61.778 62.300 -0.335 0.000 1.010 163 V CB 1.320 33.064 31.823 -0.130 0.000 0.988 163 V HN 0.366 nan 8.190 nan 0.000 0.478 164 H N 2.231 121.226 119.070 -0.125 0.000 3.078 164 H HA 0.331 4.886 4.556 -0.001 0.000 0.319 164 H C -0.490 174.674 175.328 -0.272 0.000 0.995 164 H CA -0.448 55.434 56.048 -0.277 0.000 1.417 164 H CB 1.796 31.291 29.762 -0.446 0.000 1.598 164 H HN 0.546 nan 8.280 nan 0.000 0.515 165 T N 5.069 119.581 114.554 -0.069 0.000 2.753 165 T HA 0.265 4.614 4.350 -0.001 0.000 0.297 165 T C 0.508 175.180 174.700 -0.046 0.000 0.981 165 T CA -0.456 61.660 62.100 0.027 0.000 0.956 165 T CB -0.023 68.896 68.868 0.086 0.000 0.936 165 T HN 0.158 nan 8.240 nan 0.000 0.463 166 F N 3.600 123.630 119.950 0.134 0.000 2.444 166 F HA 0.338 4.865 4.527 -0.000 0.000 0.331 166 F C -1.484 174.375 175.800 0.099 0.000 1.167 166 F CA -2.100 55.963 58.000 0.104 0.000 1.262 166 F CB -0.150 38.906 39.000 0.094 0.000 1.196 166 F HN 0.346 nan 8.300 nan 0.000 0.583 167 P HA 0.103 nan 4.420 nan 0.000 0.267 167 P C -0.957 176.474 177.300 0.218 0.000 1.200 167 P CA -0.235 62.986 63.100 0.200 0.000 0.772 167 P CB 0.342 32.143 31.700 0.168 0.000 0.855 168 A N 2.492 125.425 122.820 0.188 0.000 2.445 168 A HA 0.392 4.712 4.320 -0.001 0.000 0.242 168 A C -0.218 177.506 177.584 0.232 0.000 1.075 168 A CA -0.090 52.080 52.037 0.222 0.000 0.777 168 A CB 0.008 19.114 19.000 0.177 0.000 1.013 168 A HN 0.367 nan 8.150 nan 0.000 0.493 169 V N 3.167 123.220 119.914 0.232 0.000 2.555 169 V HA 0.299 4.418 4.120 -0.001 0.000 0.302 169 V C 0.031 176.207 176.094 0.137 0.000 1.038 169 V CA -0.814 61.589 62.300 0.171 0.000 0.887 169 V CB 1.622 33.496 31.823 0.084 0.000 0.991 169 V HN 0.816 nan 8.190 nan 0.000 0.434 170 L N 4.754 126.004 121.223 0.046 0.000 2.325 170 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 170 L C 0.343 177.118 176.870 -0.158 0.000 1.089 170 L CA 0.282 54.979 54.840 -0.238 0.000 0.836 170 L CB 0.937 42.863 42.059 -0.222 0.000 1.184 170 L HN 0.838 nan 8.230 nan 0.000 0.444 171 Q N 1.661 121.350 119.800 -0.185 0.000 2.443 171 Q HA 0.032 4.372 4.340 -0.001 0.000 0.232 171 Q C 1.441 177.367 176.000 -0.123 0.000 1.026 171 Q CA 0.345 56.077 55.803 -0.118 0.000 0.924 171 Q CB 1.066 29.746 28.738 -0.097 0.000 1.256 171 Q HN 0.809 nan 8.270 nan 0.000 0.519 172 S N -0.410 115.240 115.700 -0.084 0.000 2.419 172 S HA -0.185 4.285 4.470 -0.001 0.000 0.235 172 S C 1.735 176.281 174.600 -0.091 0.000 1.019 172 S CA 1.409 59.563 58.200 -0.076 0.000 0.982 172 S CB -0.346 62.822 63.200 -0.053 0.000 0.789 172 S HN 0.675 nan 8.310 nan 0.000 0.490 173 S N 0.537 116.180 115.700 -0.096 0.000 2.555 173 S HA 0.334 4.804 4.470 -0.001 0.000 0.230 173 S C 1.648 176.157 174.600 -0.151 0.000 0.978 173 S CA 0.645 58.783 58.200 -0.102 0.000 0.934 173 S CB -0.962 62.190 63.200 -0.079 0.000 0.766 173 S HN 1.636 nan 8.310 nan 0.000 0.533 174 G N 0.291 108.973 108.800 -0.196 0.000 2.141 174 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 174 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 174 G C -0.193 174.490 174.900 -0.362 0.000 0.982 174 G CA 0.303 45.232 45.100 -0.285 0.000 0.662 174 G HN 0.566 nan 8.290 nan 0.000 0.527 175 L N -0.492 120.561 121.223 -0.284 0.000 2.342 175 L HA 0.695 5.034 4.340 -0.001 0.000 0.271 175 L C 0.368 177.037 176.870 -0.335 0.000 1.008 175 L CA -1.637 53.067 54.840 -0.228 0.000 0.818 175 L CB 1.190 43.180 42.059 -0.116 0.000 1.296 175 L HN 0.042 nan 8.230 nan 0.000 0.427 176 Y N 0.587 120.703 120.300 -0.307 0.000 2.300 176 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 176 Y C 0.690 176.274 175.900 -0.527 0.000 1.270 176 Y CA 0.178 57.972 58.100 -0.511 0.000 1.352 176 Y CB 1.607 39.551 38.460 -0.859 0.000 1.286 176 Y HN 0.567 nan 8.280 nan 0.000 0.536 177 S N 2.016 117.679 115.700 -0.061 0.000 2.550 177 S HA 0.820 5.290 4.470 -0.001 0.000 0.270 177 S C -1.915 172.810 174.600 0.207 0.000 1.145 177 S CA -0.692 57.569 58.200 0.101 0.000 0.852 177 S CB 0.824 64.071 63.200 0.079 0.000 1.119 177 S HN 0.708 nan 8.310 nan 0.000 0.465 178 L N 0.088 121.470 121.223 0.264 0.000 2.671 178 L HA 0.929 5.268 4.340 -0.001 0.000 0.259 178 L C -0.899 176.106 176.870 0.226 0.000 1.021 178 L CA -0.537 54.449 54.840 0.243 0.000 0.871 178 L CB 1.414 43.644 42.059 0.286 0.000 1.472 178 L HN 0.475 nan 8.230 nan 0.000 0.410 179 S N 0.192 116.048 115.700 0.261 0.000 2.513 179 S HA 0.802 5.272 4.470 -0.001 0.000 0.299 179 S C -0.850 174.017 174.600 0.445 0.000 1.087 179 S CA -0.583 57.796 58.200 0.299 0.000 1.012 179 S CB 1.674 65.006 63.200 0.221 0.000 1.044 179 S HN 0.863 nan 8.310 nan 0.000 0.485 180 S N 1.928 117.853 115.700 0.376 0.000 2.482 180 S HA 0.797 5.267 4.470 -0.001 0.000 0.303 180 S C -0.609 174.285 174.600 0.490 0.000 1.091 180 S CA -0.601 57.850 58.200 0.418 0.000 1.057 180 S CB 0.539 63.965 63.200 0.376 0.000 1.031 180 S HN 0.761 nan 8.310 nan 0.000 0.485 181 V N 2.273 122.405 119.914 0.364 0.000 3.040 181 V HA 1.007 5.127 4.120 -0.001 0.000 0.312 181 V C -0.743 175.303 176.094 -0.081 0.000 1.115 181 V CA -0.692 61.721 62.300 0.188 0.000 0.998 181 V CB 1.400 33.372 31.823 0.247 0.000 1.042 181 V HN 0.800 nan 8.190 nan 0.000 0.433 182 V N 1.999 121.727 119.914 -0.310 0.000 3.087 182 V HA 0.837 4.956 4.120 -0.001 0.000 0.306 182 V C -0.233 175.661 176.094 -0.333 0.000 1.187 182 V CA 0.452 62.493 62.300 -0.432 0.000 0.999 182 V CB 2.797 34.124 31.823 -0.827 0.000 1.049 182 V HN 1.477 nan 8.190 nan 0.000 0.431 183 T N 3.033 117.436 114.554 -0.251 0.000 2.794 183 T HA 0.792 5.142 4.350 -0.001 0.000 0.280 183 T C -0.402 174.168 174.700 -0.216 0.000 0.987 183 T CA -0.293 61.693 62.100 -0.191 0.000 0.993 183 T CB 1.218 70.029 68.868 -0.096 0.000 0.939 183 T HN 1.466 nan 8.240 nan 0.000 0.449 184 V N -0.597 119.187 119.914 -0.215 0.000 3.074 184 V HA 0.820 4.940 4.120 -0.001 0.000 0.314 184 V C -3.111 172.942 176.094 -0.068 0.000 1.117 184 V CA -3.455 58.748 62.300 -0.161 0.000 1.014 184 V CB 1.376 33.038 31.823 -0.269 0.000 1.057 184 V HN 0.614 nan 8.190 nan 0.000 0.438 185 P HA 0.156 nan 4.420 nan 0.000 0.265 185 P C 0.791 178.102 177.300 0.019 0.000 1.193 185 P CA 0.395 63.499 63.100 0.007 0.000 0.765 185 P CB 0.988 32.703 31.700 0.025 0.000 0.823 186 S N 2.090 117.795 115.700 0.009 0.000 2.474 186 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 186 S C 1.720 176.338 174.600 0.030 0.000 0.997 186 S CA 1.550 59.758 58.200 0.014 0.000 0.949 186 S CB -0.628 62.576 63.200 0.006 0.000 0.766 186 S HN 0.578 nan 8.310 nan 0.000 0.517 187 S N 0.949 116.667 115.700 0.030 0.000 2.428 187 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 187 S C 1.886 176.512 174.600 0.043 0.000 1.014 187 S CA 1.081 59.299 58.200 0.030 0.000 0.957 187 S CB -0.580 62.633 63.200 0.022 0.000 0.784 187 S HN 0.641 nan 8.310 nan 0.000 0.499 188 S N 1.822 117.562 115.700 0.067 0.000 2.527 188 S HA 0.221 4.691 4.470 -0.001 0.000 0.222 188 S C 1.713 176.378 174.600 0.107 0.000 0.985 188 S CA 0.066 58.314 58.200 0.080 0.000 0.921 188 S CB -0.835 62.437 63.200 0.120 0.000 0.772 188 S HN 0.479 nan 8.310 nan 0.000 0.529 189 L N 1.255 122.558 121.223 0.133 0.000 2.089 189 L HA -0.082 4.258 4.340 -0.001 0.000 0.213 189 L C 2.671 179.601 176.870 0.101 0.000 1.079 189 L CA 1.428 56.364 54.840 0.160 0.000 0.758 189 L CB -0.927 41.195 42.059 0.105 0.000 0.891 189 L HN 0.583 nan 8.230 nan 0.000 0.433 190 G N -1.951 106.884 108.800 0.058 0.000 2.985 190 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.209 190 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.209 190 G C 1.285 176.193 174.900 0.013 0.000 1.165 190 G CA 0.860 45.981 45.100 0.035 0.000 0.776 190 G HN 0.446 nan 8.290 nan 0.000 0.541 191 T N -2.102 112.451 114.554 -0.002 0.000 3.174 191 T HA 0.198 4.547 4.350 -0.001 0.000 0.252 191 T C 0.863 175.515 174.700 -0.081 0.000 0.984 191 T CA -0.179 61.904 62.100 -0.029 0.000 1.113 191 T CB 0.093 68.950 68.868 -0.019 0.000 1.088 191 T HN 0.146 nan 8.240 nan 0.000 0.442 192 Q N 3.664 123.378 119.800 -0.143 0.000 2.286 192 Q HA 0.427 4.766 4.340 -0.001 0.000 0.257 192 Q C -0.164 175.562 176.000 -0.456 0.000 0.941 192 Q CA -0.212 55.399 55.803 -0.320 0.000 0.912 192 Q CB 0.802 29.269 28.738 -0.453 0.000 1.192 192 Q HN 0.525 nan 8.270 nan 0.000 0.410 193 T N 1.847 116.191 114.554 -0.349 0.000 2.889 193 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 193 T C -0.801 173.683 174.700 -0.359 0.000 0.995 193 T CA -0.375 61.580 62.100 -0.242 0.000 1.092 193 T CB 0.388 69.210 68.868 -0.077 0.000 0.954 193 T HN 0.446 nan 8.240 nan 0.000 0.506 194 Y N 2.013 122.382 120.300 0.115 0.000 2.328 194 Y HA 0.627 5.177 4.550 -0.001 0.000 0.336 194 Y C 0.044 176.109 175.900 0.275 0.000 0.960 194 Y CA -1.445 56.776 58.100 0.202 0.000 1.134 194 Y CB 1.407 39.967 38.460 0.167 0.000 1.166 194 Y HN 0.617 nan 8.280 nan 0.000 0.464 195 I N 3.797 124.627 120.570 0.433 0.000 2.466 195 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 195 I C -0.704 175.425 176.117 0.020 0.000 1.026 195 I CA -0.917 60.508 61.300 0.209 0.000 1.078 195 I CB 1.390 39.445 38.000 0.092 0.000 1.249 195 I HN 0.646 nan 8.210 nan 0.000 0.429 196 c N 2.485 120.872 118.600 -0.354 0.000 2.347 196 c HA 0.528 5.098 4.570 -0.001 0.000 0.353 196 c C -0.011 173.809 174.090 -0.449 0.000 1.273 196 c CA -0.955 54.844 56.329 -0.884 0.000 1.861 196 c CB -0.849 40.917 42.510 -1.240 0.000 2.420 196 c HN 0.767 nan 8.230 nan 0.000 0.542 197 N N 2.164 120.620 118.700 -0.407 0.000 2.558 197 N HA 0.473 5.212 4.740 -0.001 0.000 0.233 197 N C -0.603 174.766 175.510 -0.235 0.000 1.038 197 N CA -0.330 52.579 53.050 -0.236 0.000 0.934 197 N CB 1.182 39.579 38.487 -0.151 0.000 1.175 197 N HN 0.647 nan 8.380 nan 0.000 0.512 198 V N 2.081 121.872 119.914 -0.205 0.000 2.481 198 V HA 0.331 4.450 4.120 -0.001 0.000 0.286 198 V C 0.112 176.130 176.094 -0.127 0.000 1.042 198 V CA -0.726 61.469 62.300 -0.176 0.000 0.928 198 V CB 1.333 33.049 31.823 -0.179 0.000 0.986 198 V HN 0.725 nan 8.190 nan 0.000 0.462 199 N N 1.703 120.335 118.700 -0.113 0.000 2.371 199 N HA 0.334 5.074 4.740 -0.001 0.000 0.291 199 N C -1.303 174.170 175.510 -0.061 0.000 1.053 199 N CA -0.590 52.413 53.050 -0.079 0.000 0.870 199 N CB 1.236 39.678 38.487 -0.075 0.000 1.503 199 N HN 0.910 nan 8.380 nan 0.000 0.485 200 H N 4.337 123.311 119.070 -0.161 0.000 2.645 200 H HA 0.136 4.692 4.556 -0.001 0.000 0.257 200 H C 0.317 175.581 175.328 -0.106 0.000 1.269 200 H CA -0.360 55.581 56.048 -0.179 0.000 1.409 200 H CB 0.932 30.570 29.762 -0.208 0.000 1.434 200 H HN 0.630 nan 8.280 nan 0.000 0.505 201 K N 3.393 123.627 120.400 -0.277 0.000 2.063 201 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 201 K C -1.020 175.397 176.600 -0.306 0.000 1.048 201 K CA 1.074 57.223 56.287 -0.230 0.000 0.928 201 K CB -0.467 31.938 32.500 -0.159 0.000 0.713 201 K HN 0.456 nan 8.250 nan 0.000 0.442 202 P HA -0.140 nan 4.420 nan 0.000 0.216 202 P C 0.883 178.042 177.300 -0.234 0.000 1.150 202 P CA 1.607 64.478 63.100 -0.383 0.000 0.843 202 P CB 0.003 31.416 31.700 -0.480 0.000 0.787 203 S N -2.647 112.907 115.700 -0.244 0.000 2.583 203 S HA 0.168 4.637 4.470 -0.001 0.000 0.239 203 S C 0.732 175.338 174.600 0.009 0.000 0.966 203 S CA -0.403 57.814 58.200 0.027 0.000 0.973 203 S CB -1.360 61.996 63.200 0.259 0.000 0.794 203 S HN -0.044 nan 8.310 nan 0.000 0.463 204 N N 2.175 120.839 118.700 -0.059 0.000 2.704 204 N HA -0.150 4.590 4.740 -0.001 0.000 0.259 204 N C -0.937 174.568 175.510 -0.009 0.000 0.957 204 N CA 1.095 54.119 53.050 -0.043 0.000 0.804 204 N CB -1.466 37.001 38.487 -0.033 0.000 0.917 204 N HN 0.616 nan 8.380 nan 0.000 0.545 205 T N 0.802 115.369 114.554 0.022 0.000 2.799 205 T HA 0.298 4.648 4.350 -0.001 0.000 0.286 205 T C 0.201 174.898 174.700 -0.005 0.000 0.973 205 T CA -0.472 61.644 62.100 0.027 0.000 1.035 205 T CB 1.891 70.798 68.868 0.065 0.000 0.932 205 T HN 0.034 nan 8.240 nan 0.000 0.469 206 K N 3.244 123.629 120.400 -0.024 0.000 2.579 206 K HA 0.537 4.857 4.320 -0.001 0.000 0.250 206 K C -1.695 174.874 176.600 -0.051 0.000 0.952 206 K CA -0.487 55.774 56.287 -0.043 0.000 0.857 206 K CB 1.731 34.208 32.500 -0.038 0.000 1.123 206 K HN 0.437 nan 8.250 nan 0.000 0.433 207 V N 3.091 122.961 119.914 -0.072 0.000 2.735 207 V HA 0.431 4.551 4.120 -0.001 0.000 0.310 207 V C -0.809 175.229 176.094 -0.095 0.000 1.061 207 V CA -0.884 61.369 62.300 -0.079 0.000 0.913 207 V CB 2.181 33.947 31.823 -0.094 0.000 1.005 207 V HN 0.632 nan 8.190 nan 0.000 0.428 208 D N 3.368 123.722 120.400 -0.077 0.000 2.505 208 D HA 0.381 5.021 4.640 -0.001 0.000 0.250 208 D C -0.758 175.506 176.300 -0.059 0.000 1.164 208 D CA -0.577 53.376 54.000 -0.079 0.000 0.870 208 D CB 2.467 43.235 40.800 -0.053 0.000 1.160 208 D HN 0.342 nan 8.370 nan 0.000 0.549 209 K N 2.126 122.481 120.400 -0.074 0.000 2.358 209 K HA 0.313 4.633 4.320 -0.001 0.000 0.260 209 K C -0.695 175.922 176.600 0.029 0.000 0.956 209 K CA -0.676 55.595 56.287 -0.028 0.000 0.834 209 K CB 0.925 33.398 32.500 -0.044 0.000 1.102 209 K HN -0.106 nan 8.250 nan 0.000 0.431 210 K N 1.753 122.190 120.400 0.061 0.000 2.350 210 K HA 0.253 4.572 4.320 -0.001 0.000 0.279 210 K C -0.843 175.846 176.600 0.148 0.000 1.027 210 K CA -0.172 56.180 56.287 0.109 0.000 0.969 210 K CB 0.986 33.536 32.500 0.083 0.000 0.954 210 K HN 0.312 nan 8.250 nan 0.000 0.474 211 V N 3.673 123.719 119.914 0.219 0.000 2.325 211 V HA 0.274 4.393 4.120 -0.001 0.000 0.280 211 V C -0.403 175.817 176.094 0.211 0.000 1.016 211 V CA -0.690 61.746 62.300 0.226 0.000 0.818 211 V CB 1.019 33.023 31.823 0.302 0.000 1.019 211 V HN 0.704 nan 8.190 nan 0.000 0.434 212 E N 4.732 125.023 120.200 0.151 0.000 2.244 212 E HA 0.553 4.902 4.350 -0.001 0.000 0.266 212 E C -2.566 174.095 176.600 0.101 0.000 0.914 212 E CA -2.069 54.407 56.400 0.127 0.000 0.794 212 E CB 2.071 31.828 29.700 0.096 0.000 1.210 212 E HN 0.431 nan 8.360 nan 0.000 0.414 213 P HA 0.020 nan 4.420 nan 0.000 0.265 213 P C -0.554 176.779 177.300 0.055 0.000 1.187 213 P CA 0.323 63.462 63.100 0.065 0.000 0.766 213 P CB 0.278 32.013 31.700 0.058 0.000 0.820 214 K N 0.000 120.428 120.400 0.046 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.310 56.287 0.038 0.000 0.838 214 K CB 0.000 32.521 32.500 0.036 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543