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 3hhq_1_C DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.310 176.300 0.017 0.000 2.045 6 D CA 0.000 54.010 54.000 0.016 0.000 0.868 6 D CB 0.000 40.808 40.800 0.014 0.000 0.688 7 K N 0.634 121.043 120.400 0.015 0.000 2.896 7 K HA 0.693 5.021 4.320 0.013 0.000 0.228 7 K C -1.023 175.583 176.600 0.010 0.000 1.151 7 K CA -0.090 56.206 56.287 0.015 0.000 1.035 7 K CB 0.945 33.456 32.500 0.018 0.000 1.263 7 K HN 0.864 nan 8.250 nan 0.000 0.574 8 V N 2.123 122.041 119.914 0.006 0.000 2.417 8 V HA 0.537 4.665 4.120 0.013 0.000 0.291 8 V C -0.536 175.545 176.094 -0.020 0.000 1.024 8 V CA -0.996 61.302 62.300 -0.004 0.000 0.861 8 V CB 1.608 33.432 31.823 0.001 0.000 0.985 8 V HN 0.742 nan 8.190 nan 0.000 0.436 9 L N 6.644 127.831 121.223 -0.059 0.000 2.270 9 L HA 0.460 4.808 4.340 0.013 0.000 0.286 9 L C 0.119 176.941 176.870 -0.080 0.000 1.059 9 L CA 0.011 54.783 54.840 -0.113 0.000 0.839 9 L CB 0.320 42.206 42.059 -0.288 0.000 1.221 9 L HN 0.514 nan 8.230 nan 0.000 0.431 10 K N 5.707 126.098 120.400 -0.014 0.000 2.297 10 K HA 0.469 4.797 4.320 0.013 0.000 0.286 10 K C -0.735 175.897 176.600 0.052 0.000 1.053 10 K CA -0.220 56.075 56.287 0.014 0.000 0.940 10 K CB 0.978 33.495 32.500 0.028 0.000 1.019 10 K HN 0.429 nan 8.250 nan 0.000 0.475 11 I N 2.820 123.408 120.570 0.031 0.000 2.404 11 I HA 0.203 4.381 4.170 0.013 0.000 0.293 11 I C -0.126 176.016 176.117 0.041 0.000 0.992 11 I CA -0.520 60.818 61.300 0.063 0.000 1.149 11 I CB 1.452 39.470 38.000 0.031 0.000 1.315 11 I HN 0.646 nan 8.210 nan 0.000 0.446 12 Q N 6.184 126.011 119.800 0.044 0.000 2.314 12 Q HA 0.540 4.888 4.340 0.013 0.000 0.259 12 Q C -1.551 174.461 176.000 0.020 0.000 0.951 12 Q CA -0.621 55.191 55.803 0.014 0.000 0.909 12 Q CB 1.407 30.138 28.738 -0.012 0.000 1.236 12 Q HN 0.582 nan 8.270 nan 0.000 0.444 13 L N 5.127 126.357 121.223 0.011 0.000 2.255 13 L HA 0.410 4.758 4.340 0.013 0.000 0.289 13 L C 0.955 177.826 176.870 0.001 0.000 1.046 13 L CA -0.311 54.536 54.840 0.011 0.000 0.816 13 L CB 0.956 43.018 42.059 0.005 0.000 1.197 13 L HN 0.683 nan 8.230 nan 0.000 0.427 14 R N 0.926 121.427 120.500 0.002 0.000 2.223 14 R HA 0.081 4.429 4.340 0.013 0.000 0.198 14 R C 0.544 176.841 176.300 -0.005 0.000 0.984 14 R CA 0.335 56.431 56.100 -0.007 0.000 1.018 14 R CB 0.389 30.682 30.300 -0.010 0.000 0.945 14 R HN 0.739 nan 8.270 nan 0.000 0.479 15 S N -1.876 113.823 115.700 -0.001 0.000 2.685 15 S HA 0.528 5.006 4.470 0.013 0.000 0.282 15 S C 0.470 175.067 174.600 -0.005 0.000 1.159 15 S CA -0.462 57.735 58.200 -0.003 0.000 0.833 15 S CB 1.764 64.964 63.200 -0.001 0.000 1.151 15 S HN -0.006 nan 8.310 nan 0.000 0.485 16 A N 1.016 123.831 122.820 -0.008 0.000 2.178 16 A HA 0.121 4.449 4.320 0.013 0.000 0.218 16 A C 1.903 179.478 177.584 -0.014 0.000 1.157 16 A CA 1.593 53.622 52.037 -0.013 0.000 0.689 16 A CB -1.220 17.773 19.000 -0.012 0.000 0.787 16 A HN 0.828 nan 8.150 nan 0.000 0.465 17 S N -0.269 115.426 115.700 -0.008 0.000 2.489 17 S HA 0.313 4.791 4.470 0.013 0.000 0.228 17 S C 1.124 175.723 174.600 -0.002 0.000 0.995 17 S CA 0.366 58.563 58.200 -0.005 0.000 0.934 17 S CB -0.287 62.915 63.200 0.003 0.000 0.771 17 S HN 0.748 nan 8.310 nan 0.000 0.522 18 A N 1.592 124.412 122.820 0.000 0.000 2.386 18 A HA 0.533 4.861 4.320 0.013 0.000 0.248 18 A C 0.255 177.821 177.584 -0.030 0.000 1.082 18 A CA 0.006 52.049 52.037 0.010 0.000 0.789 18 A CB 0.278 19.292 19.000 0.022 0.000 1.025 18 A HN 0.210 nan 8.150 nan 0.000 0.490 19 T N 1.269 115.798 114.554 -0.042 0.000 2.841 19 T HA 0.428 4.786 4.350 0.013 0.000 0.283 19 T C -0.182 174.485 174.700 -0.056 0.000 1.000 19 T CA -0.422 61.578 62.100 -0.168 0.000 0.977 19 T CB 1.360 69.899 68.868 -0.548 0.000 0.979 19 T HN 0.469 nan 8.240 nan 0.000 0.446 20 V N 5.585 125.463 119.914 -0.059 0.000 2.599 20 V HA 0.124 4.252 4.120 0.013 0.000 0.300 20 V C -1.911 174.247 176.094 0.106 0.000 1.034 20 V CA -1.210 61.099 62.300 0.015 0.000 1.115 20 V CB -0.003 31.819 31.823 -0.002 0.000 0.934 20 V HN 0.731 nan 8.190 nan 0.000 0.485 21 P HA 0.161 nan 4.420 nan 0.000 0.266 21 P C -0.202 177.267 177.300 0.283 0.000 1.195 21 P CA 0.231 63.484 63.100 0.256 0.000 0.768 21 P CB 0.330 32.081 31.700 0.087 0.000 0.838 22 T N -0.219 114.541 114.554 0.344 0.000 2.916 22 T HA 0.499 4.857 4.350 0.013 0.000 0.292 22 T C -0.438 174.356 174.700 0.156 0.000 1.055 22 T CA -1.178 61.076 62.100 0.257 0.000 1.009 22 T CB 1.524 70.535 68.868 0.238 0.000 1.118 22 T HN 0.091 nan 8.240 nan 0.000 0.497 23 K N 0.438 120.874 120.400 0.059 0.000 2.174 23 K HA 0.468 4.796 4.320 0.013 0.000 0.275 23 K C 1.301 177.878 176.600 -0.038 0.000 1.015 23 K CA -0.507 55.726 56.287 -0.090 0.000 0.933 23 K CB 1.195 33.585 32.500 -0.184 0.000 1.025 23 K HN 0.864 nan 8.250 nan 0.000 0.463 24 G N 0.838 109.601 108.800 -0.062 0.000 2.539 24 G HA2 -0.082 3.886 3.960 0.013 0.000 0.215 24 G HA3 -0.082 3.886 3.960 0.013 0.000 0.215 24 G C 0.248 175.128 174.900 -0.033 0.000 1.141 24 G CA 0.226 45.306 45.100 -0.034 0.000 0.806 24 G HN 0.597 nan 8.290 nan 0.000 0.533 25 S N -1.777 113.891 115.700 -0.054 0.000 2.732 25 S HA 0.683 5.161 4.470 0.013 0.000 0.293 25 S C 0.937 175.501 174.600 -0.060 0.000 1.159 25 S CA 0.009 58.181 58.200 -0.046 0.000 0.847 25 S CB 1.531 64.703 63.200 -0.046 0.000 1.169 25 S HN 0.363 nan 8.310 nan 0.000 0.501 26 A N 0.383 123.175 122.820 -0.047 0.000 2.014 26 A HA 0.160 4.488 4.320 0.013 0.000 0.218 26 A C 1.815 179.360 177.584 -0.066 0.000 1.163 26 A CA 1.759 53.767 52.037 -0.048 0.000 0.652 26 A CB -0.886 18.095 19.000 -0.030 0.000 0.808 26 A HN 1.111 nan 8.150 nan 0.000 0.449 27 T N -1.868 112.646 114.554 -0.067 0.000 3.132 27 T HA 0.553 4.911 4.350 0.013 0.000 0.274 27 T C 0.526 175.174 174.700 -0.088 0.000 1.011 27 T CA 0.592 62.651 62.100 -0.069 0.000 0.899 27 T CB -0.633 68.207 68.868 -0.046 0.000 1.089 27 T HN 0.551 nan 8.240 nan 0.000 0.543 28 A N 0.715 123.468 122.820 -0.111 0.000 2.498 28 A HA 0.691 5.019 4.320 0.013 0.000 0.239 28 A C 1.861 179.342 177.584 -0.173 0.000 1.068 28 A CA 0.321 52.280 52.037 -0.131 0.000 0.766 28 A CB -0.138 18.776 19.000 -0.143 0.000 1.003 28 A HN 0.722 nan 8.150 nan 0.000 0.497 29 A N 2.590 125.326 122.820 -0.139 0.000 1.930 29 A HA 0.334 4.662 4.320 0.013 0.000 0.217 29 A C 1.349 178.819 177.584 -0.191 0.000 1.175 29 A CA 1.784 53.739 52.037 -0.136 0.000 0.627 29 A CB -0.674 18.275 19.000 -0.086 0.000 0.815 29 A HN 1.538 nan 8.150 nan 0.000 0.443 30 G N -2.988 105.689 108.800 -0.206 0.000 2.644 30 G HA2 0.540 4.508 3.960 0.013 0.000 0.307 30 G HA3 0.540 4.508 3.960 0.013 0.000 0.307 30 G C -1.248 173.444 174.900 -0.347 0.000 1.250 30 G CA -0.693 44.286 45.100 -0.203 0.000 0.996 30 G HN 0.120 nan 8.290 nan 0.000 0.489 31 Y N 0.494 120.743 120.300 -0.085 0.000 2.331 31 Y HA 0.258 4.816 4.550 0.013 0.000 0.338 31 Y C 0.222 176.074 175.900 -0.080 0.000 0.992 31 Y CA -0.891 57.167 58.100 -0.070 0.000 1.121 31 Y CB 1.330 39.737 38.460 -0.088 0.000 1.184 31 Y HN 0.307 nan 8.280 nan 0.000 0.469 32 D N 3.882 124.301 120.400 0.032 0.000 2.455 32 D HA 0.109 4.757 4.640 0.013 0.000 0.241 32 D C -0.240 175.984 176.300 -0.127 0.000 1.138 32 D CA 0.718 54.641 54.000 -0.128 0.000 0.877 32 D CB 1.153 41.780 40.800 -0.289 0.000 1.187 32 D HN 0.417 nan 8.370 nan 0.000 0.451 33 I N 2.209 122.683 120.570 -0.161 0.000 2.377 33 I HA 0.193 4.371 4.170 0.013 0.000 0.293 33 I C -0.499 175.530 176.117 -0.147 0.000 0.987 33 I CA -0.772 60.502 61.300 -0.043 0.000 1.185 33 I CB 0.848 38.876 38.000 0.046 0.000 1.341 33 I HN 0.186 nan 8.210 nan 0.000 0.455 34 Y N 4.212 124.546 120.300 0.058 0.000 2.360 34 Y HA 0.624 5.182 4.550 0.013 0.000 0.337 34 Y C 0.664 176.591 175.900 0.044 0.000 1.039 34 Y CA -1.045 57.084 58.100 0.047 0.000 1.109 34 Y CB 1.522 40.005 38.460 0.038 0.000 1.201 34 Y HN 0.605 nan 8.280 nan 0.000 0.458 35 A N 1.319 124.244 122.820 0.175 0.000 2.531 35 A HA 0.227 4.555 4.320 0.013 0.000 0.236 35 A C 0.931 178.579 177.584 0.105 0.000 1.062 35 A CA 0.507 52.611 52.037 0.111 0.000 0.760 35 A CB -0.062 18.980 19.000 0.070 0.000 0.995 35 A HN 0.934 nan 8.150 nan 0.000 0.501 36 S N 0.650 116.392 115.700 0.071 0.000 2.559 36 S HA 0.322 4.799 4.470 0.013 0.000 0.226 36 S C 0.316 174.932 174.600 0.027 0.000 1.000 36 S CA -0.072 58.156 58.200 0.047 0.000 0.948 36 S CB 0.115 63.340 63.200 0.042 0.000 0.870 36 S HN 0.757 nan 8.310 nan 0.000 0.497 37 Q N 0.904 120.719 119.800 0.025 0.000 2.377 37 Q HA 0.395 4.743 4.340 0.013 0.000 0.279 37 Q C -1.895 174.108 176.000 0.004 0.000 1.049 37 Q CA -0.816 54.994 55.803 0.011 0.000 0.825 37 Q CB 1.690 30.433 28.738 0.009 0.000 1.401 37 Q HN 0.152 nan 8.270 nan 0.000 0.404 38 D N 1.586 121.981 120.400 -0.007 0.000 2.423 38 D HA 0.360 5.008 4.640 0.013 0.000 0.238 38 D C -0.615 175.671 176.300 -0.023 0.000 1.142 38 D CA 0.655 54.642 54.000 -0.023 0.000 0.884 38 D CB 0.668 41.452 40.800 -0.027 0.000 1.199 38 D HN 0.405 nan 8.370 nan 0.000 0.438 39 I N -0.261 120.285 120.570 -0.039 0.000 2.828 39 I HA 0.157 4.335 4.170 0.013 0.000 0.295 39 I C -1.278 174.808 176.117 -0.052 0.000 1.459 39 I CA -0.305 60.977 61.300 -0.030 0.000 1.015 39 I CB 2.081 40.075 38.000 -0.010 0.000 1.345 39 I HN 0.134 nan 8.210 nan 0.000 0.449 40 T N 6.735 121.271 114.554 -0.030 0.000 2.823 40 T HA 0.554 4.912 4.350 0.013 0.000 0.279 40 T C -0.397 174.317 174.700 0.022 0.000 0.998 40 T CA -0.374 61.710 62.100 -0.026 0.000 0.994 40 T CB 1.176 70.031 68.868 -0.023 0.000 0.960 40 T HN 0.210 nan 8.240 nan 0.000 0.448 41 I N 5.975 126.588 120.570 0.073 0.000 2.291 41 I HA 0.281 4.458 4.170 0.013 0.000 0.290 41 I C -2.100 174.075 176.117 0.098 0.000 1.050 41 I CA -3.398 57.965 61.300 0.104 0.000 1.245 41 I CB 0.464 38.567 38.000 0.172 0.000 1.405 41 I HN 0.276 nan 8.210 nan 0.000 0.478 42 P HA 0.086 nan 4.420 nan 0.000 0.269 42 P C -0.116 177.220 177.300 0.060 0.000 1.209 42 P CA -0.281 62.853 63.100 0.057 0.000 0.776 42 P CB 0.859 32.586 31.700 0.045 0.000 0.876 43 A N 4.733 127.588 122.820 0.058 0.000 2.561 43 A HA 0.138 4.466 4.320 0.013 0.000 0.234 43 A C 1.213 178.827 177.584 0.049 0.000 1.055 43 A CA 0.158 52.227 52.037 0.054 0.000 0.756 43 A CB -0.753 18.277 19.000 0.050 0.000 0.986 43 A HN 0.678 nan 8.150 nan 0.000 0.505 44 M N -0.497 119.134 119.600 0.051 0.000 2.333 44 M HA -0.197 4.290 4.480 0.013 0.000 0.199 44 M C 0.527 176.866 176.300 0.064 0.000 0.376 44 M CA 1.403 56.742 55.300 0.065 0.000 0.440 44 M CB -2.644 29.991 32.600 0.059 0.000 1.506 44 M HN 1.245 nan 8.290 nan 0.000 0.889 45 G N -0.351 108.485 108.800 0.061 0.000 3.021 45 G HA2 0.792 4.760 3.960 0.013 0.000 0.290 45 G HA3 0.792 4.760 3.960 0.013 0.000 0.290 45 G C -0.881 174.089 174.900 0.118 0.000 1.291 45 G CA 0.098 45.247 45.100 0.081 0.000 0.834 45 G HN 0.502 nan 8.290 nan 0.000 0.564 46 Q N -1.525 118.342 119.800 0.111 0.000 2.482 46 Q HA 0.667 5.015 4.340 0.013 0.000 0.286 46 Q C -0.989 175.027 176.000 0.027 0.000 1.007 46 Q CA -0.809 55.047 55.803 0.088 0.000 0.801 46 Q CB 1.912 30.763 28.738 0.188 0.000 1.455 46 Q HN 1.261 nan 8.270 nan 0.000 0.398 47 G N 0.804 109.589 108.800 -0.025 0.000 2.682 47 G HA2 0.642 4.610 3.960 0.013 0.000 0.290 47 G HA3 0.642 4.610 3.960 0.013 0.000 0.290 47 G C -1.724 173.145 174.900 -0.052 0.000 1.425 47 G CA -0.973 44.116 45.100 -0.019 0.000 0.807 47 G HN 0.399 nan 8.290 nan 0.000 0.482 48 M N 0.866 120.448 119.600 -0.031 0.000 2.125 48 M HA 0.436 4.924 4.480 0.013 0.000 0.321 48 M C -0.278 176.015 176.300 -0.010 0.000 0.983 48 M CA -0.604 54.675 55.300 -0.034 0.000 0.934 48 M CB 1.855 34.439 32.600 -0.026 0.000 1.542 48 M HN 0.180 nan 8.290 nan 0.000 0.424 49 V N 2.553 122.465 119.914 -0.004 0.000 2.432 49 V HA 0.496 4.623 4.120 0.013 0.000 0.275 49 V C 0.099 176.208 176.094 0.026 0.000 1.043 49 V CA -0.810 61.499 62.300 0.017 0.000 0.925 49 V CB 1.102 32.944 31.823 0.031 0.000 0.985 49 V HN 0.943 nan 8.190 nan 0.000 0.466 50 S N 2.418 118.134 115.700 0.028 0.000 2.523 50 S HA 0.300 4.778 4.470 0.013 0.000 0.275 50 S C 0.912 175.542 174.600 0.051 0.000 1.281 50 S CA 0.082 58.302 58.200 0.034 0.000 1.050 50 S CB 1.265 64.480 63.200 0.024 0.000 0.937 50 S HN 0.954 nan 8.310 nan 0.000 0.492 51 T N -2.482 112.109 114.554 0.062 0.000 2.969 51 T HA 0.202 4.560 4.350 0.013 0.000 0.250 51 T C 0.284 175.029 174.700 0.073 0.000 1.021 51 T CA 0.216 62.368 62.100 0.087 0.000 1.003 51 T CB -0.541 68.397 68.868 0.117 0.000 1.040 51 T HN 0.662 nan 8.240 nan 0.000 0.492 52 D N 1.763 122.194 120.400 0.051 0.000 2.811 52 D HA -0.137 4.511 4.640 0.013 0.000 0.231 52 D C 0.044 176.367 176.300 0.038 0.000 1.157 52 D CA 1.084 55.104 54.000 0.034 0.000 0.716 52 D CB -1.403 39.412 40.800 0.024 0.000 1.077 52 D HN 0.786 nan 8.370 nan 0.000 0.428 53 I N -3.598 117.007 120.570 0.059 0.000 2.740 53 I HA 0.646 4.824 4.170 0.013 0.000 0.303 53 I C -0.304 175.831 176.117 0.030 0.000 1.044 53 I CA -0.623 60.721 61.300 0.073 0.000 1.064 53 I CB 2.487 40.576 38.000 0.148 0.000 1.249 53 I HN -0.227 nan 8.210 nan 0.000 0.433 54 S N 3.183 118.889 115.700 0.010 0.000 2.568 54 S HA 0.861 5.339 4.470 0.013 0.000 0.293 54 S C -0.999 173.620 174.600 0.031 0.000 1.089 54 S CA -0.530 57.607 58.200 -0.105 0.000 0.945 54 S CB 1.641 64.758 63.200 -0.138 0.000 1.077 54 S HN 0.641 nan 8.310 nan 0.000 0.485 55 F N -1.211 118.741 119.950 0.003 0.000 2.631 55 F HA 0.695 5.230 4.527 0.013 0.000 0.308 55 F C -0.695 175.109 175.800 0.007 0.000 1.097 55 F CA -0.901 57.094 58.000 -0.007 0.000 0.952 55 F CB 1.081 40.069 39.000 -0.019 0.000 1.307 55 F HN 0.296 nan 8.300 nan 0.000 0.450 56 T N 3.085 117.789 114.554 0.250 0.000 2.756 56 T HA 0.514 4.872 4.350 0.013 0.000 0.290 56 T C 0.009 174.829 174.700 0.199 0.000 0.985 56 T CA -0.683 61.531 62.100 0.189 0.000 0.955 56 T CB 0.955 69.875 68.868 0.087 0.000 0.930 56 T HN 0.792 nan 8.240 nan 0.000 0.451 57 V N 2.649 122.705 119.914 0.238 0.000 3.051 57 V HA 0.447 4.575 4.120 0.013 0.000 0.306 57 V C -2.516 173.622 176.094 0.073 0.000 1.083 57 V CA -2.229 60.143 62.300 0.120 0.000 1.104 57 V CB -0.227 31.680 31.823 0.140 0.000 1.027 57 V HN 0.492 nan 8.190 nan 0.000 0.483 58 P HA 0.150 nan 4.420 nan 0.000 0.269 58 P C -0.168 177.158 177.300 0.045 0.000 1.217 58 P CA -0.189 62.929 63.100 0.031 0.000 0.783 58 P CB 0.274 31.985 31.700 0.017 0.000 0.898 59 V N 1.864 121.802 119.914 0.040 0.000 2.814 59 V HA 0.175 4.303 4.120 0.013 0.000 0.307 59 V C 1.736 177.857 176.094 0.045 0.000 1.089 59 V CA 2.104 64.430 62.300 0.044 0.000 1.212 59 V CB -0.556 31.287 31.823 0.034 0.000 0.912 59 V HN 1.047 nan 8.190 nan 0.000 0.497 60 G N 3.243 112.076 108.800 0.056 0.000 2.176 60 G HA2 -0.217 3.751 3.960 0.013 0.000 0.253 60 G HA3 -0.217 3.751 3.960 0.013 0.000 0.253 60 G C 0.280 175.224 174.900 0.072 0.000 0.979 60 G CA 0.498 45.633 45.100 0.057 0.000 0.641 60 G HN 1.321 nan 8.290 nan 0.000 0.530 61 T N -1.781 112.821 114.554 0.080 0.000 2.926 61 T HA 0.782 5.139 4.350 0.013 0.000 0.289 61 T C -0.317 174.492 174.700 0.182 0.000 1.054 61 T CA -0.223 61.930 62.100 0.088 0.000 1.015 61 T CB 2.529 71.406 68.868 0.015 0.000 1.167 61 T HN 1.496 nan 8.240 nan 0.000 0.526 62 Y N -1.074 119.264 120.300 0.064 0.000 2.598 62 Y HA 0.818 5.375 4.550 0.013 0.000 0.340 62 Y C -0.091 175.872 175.900 0.104 0.000 1.038 62 Y CA -1.643 56.509 58.100 0.088 0.000 1.100 62 Y CB 0.957 39.459 38.460 0.069 0.000 1.281 62 Y HN 0.947 nan 8.280 nan 0.000 0.488 63 G N 2.388 111.288 108.800 0.167 0.000 2.350 63 G HA2 0.389 4.357 3.960 0.013 0.000 0.306 63 G HA3 0.389 4.357 3.960 0.013 0.000 0.306 63 G C -1.019 173.927 174.900 0.077 0.000 1.094 63 G CA -1.020 44.123 45.100 0.073 0.000 0.953 63 G HN 0.801 nan 8.290 nan 0.000 0.420 64 R N 3.371 123.754 120.500 -0.196 0.000 2.216 64 R HA 0.210 4.558 4.340 0.013 0.000 0.332 64 R C 0.116 176.459 176.300 0.072 0.000 1.056 64 R CA -0.731 55.386 56.100 0.028 0.000 0.901 64 R CB 0.382 30.654 30.300 -0.047 0.000 1.039 64 R HN 0.274 nan 8.270 nan 0.000 0.456 65 I N 4.483 125.130 120.570 0.128 0.000 2.347 65 I HA 0.213 4.390 4.170 0.013 0.000 0.294 65 I C 0.421 176.574 176.117 0.061 0.000 1.090 65 I CA 0.050 61.405 61.300 0.091 0.000 1.314 65 I CB 0.101 38.159 38.000 0.096 0.000 1.423 65 I HN 0.631 nan 8.210 nan 0.000 0.503 66 A N 9.821 132.663 122.820 0.036 0.000 2.354 66 A HA 0.939 5.267 4.320 0.013 0.000 0.321 66 A C -2.628 174.962 177.584 0.010 0.000 1.125 66 A CA -1.506 50.546 52.037 0.026 0.000 0.799 66 A CB 1.579 20.586 19.000 0.011 0.000 1.293 66 A HN 0.430 nan 8.150 nan 0.000 0.452 67 P HA 0.340 nan 4.420 nan 0.000 0.278 67 P C -0.859 176.428 177.300 -0.021 0.000 1.238 67 P CA -0.333 62.763 63.100 -0.007 0.000 0.794 67 P CB 0.628 32.330 31.700 0.002 0.000 0.955 68 R N 1.052 121.532 120.500 -0.034 0.000 2.390 68 R HA 0.239 4.587 4.340 0.013 0.000 0.291 68 R C 1.393 177.669 176.300 -0.039 0.000 1.070 68 R CA -0.265 55.811 56.100 -0.039 0.000 1.014 68 R CB 0.156 30.431 30.300 -0.043 0.000 1.007 68 R HN 0.458 nan 8.270 nan 0.000 0.466 69 S N 1.805 117.486 115.700 -0.033 0.000 2.368 69 S HA -0.113 4.365 4.470 0.013 0.000 0.224 69 S C 1.987 176.568 174.600 -0.032 0.000 1.029 69 S CA 1.423 59.606 58.200 -0.028 0.000 0.988 69 S CB -0.182 63.004 63.200 -0.023 0.000 0.838 69 S HN 0.923 nan 8.310 nan 0.000 0.462 70 G N 2.019 110.801 108.800 -0.030 0.000 2.440 70 G HA2 -0.150 3.818 3.960 0.013 0.000 0.218 70 G HA3 -0.150 3.818 3.960 0.013 0.000 0.218 70 G C 1.310 176.181 174.900 -0.049 0.000 1.154 70 G CA 0.657 45.742 45.100 -0.026 0.000 0.767 70 G HN 0.425 nan 8.290 nan 0.000 0.552 71 L N 0.555 121.733 121.223 -0.076 0.000 2.093 71 L HA -0.048 4.300 4.340 0.013 0.000 0.208 71 L C 3.430 180.188 176.870 -0.188 0.000 1.085 71 L CA 0.915 55.649 54.840 -0.177 0.000 0.755 71 L CB -0.623 41.304 42.059 -0.221 0.000 0.904 71 L HN 0.326 nan 8.230 nan 0.000 0.435 72 A N 0.132 122.886 122.820 -0.110 0.000 1.873 72 A HA -0.184 4.144 4.320 0.013 0.000 0.218 72 A C 2.332 179.885 177.584 -0.051 0.000 1.193 72 A CA 2.156 54.153 52.037 -0.067 0.000 0.629 72 A CB -0.928 18.055 19.000 -0.028 0.000 0.826 72 A HN 0.190 nan 8.150 nan 0.000 0.447 73 V N -0.666 119.223 119.914 -0.041 0.000 2.453 73 V HA -0.174 3.954 4.120 0.013 0.000 0.247 73 V C 2.393 178.472 176.094 -0.026 0.000 1.048 73 V CA 2.421 64.706 62.300 -0.025 0.000 1.049 73 V CB -0.473 31.340 31.823 -0.017 0.000 0.672 73 V HN 0.554 nan 8.190 nan 0.000 0.457 74 K N -0.502 119.874 120.400 -0.040 0.000 2.308 74 K HA 0.152 4.480 4.320 0.013 0.000 0.197 74 K C 1.360 177.937 176.600 -0.038 0.000 1.049 74 K CA 0.474 56.746 56.287 -0.024 0.000 0.991 74 K CB 0.220 32.717 32.500 -0.005 0.000 0.836 74 K HN 0.357 nan 8.250 nan 0.000 0.500 75 N N -0.886 117.746 118.700 -0.114 0.000 2.159 75 N HA 0.077 4.825 4.740 0.013 0.000 0.217 75 N C 0.279 175.686 175.510 -0.172 0.000 1.223 75 N CA 0.763 53.708 53.050 -0.174 0.000 0.896 75 N CB 1.874 40.077 38.487 -0.474 0.000 1.064 75 N HN 0.217 nan 8.380 nan 0.000 0.518 76 G N 1.577 110.308 108.800 -0.114 0.000 2.160 76 G HA2 -0.226 3.742 3.960 0.013 0.000 0.251 76 G HA3 -0.226 3.742 3.960 0.013 0.000 0.251 76 G C -0.128 174.725 174.900 -0.078 0.000 1.008 76 G CA -0.247 44.829 45.100 -0.040 0.000 0.724 76 G HN 0.190 nan 8.290 nan 0.000 0.514 77 I N 0.441 120.901 120.570 -0.182 0.000 2.416 77 I HA 0.447 4.625 4.170 0.013 0.000 0.288 77 I C 0.459 176.536 176.117 -0.068 0.000 1.051 77 I CA -0.198 60.976 61.300 -0.210 0.000 1.375 77 I CB 1.284 39.043 38.000 -0.403 0.000 1.407 77 I HN 0.370 nan 8.210 nan 0.000 0.516 78 Q N 4.871 124.664 119.800 -0.012 0.000 2.375 78 Q HA 0.432 4.780 4.340 0.013 0.000 0.271 78 Q C -0.535 175.497 176.000 0.053 0.000 1.074 78 Q CA -0.657 55.206 55.803 0.101 0.000 0.808 78 Q CB 1.768 30.692 28.738 0.309 0.000 1.327 78 Q HN 0.762 nan 8.270 nan 0.000 0.441 79 T N 0.307 114.881 114.554 0.034 0.000 2.897 79 T HA 0.733 5.091 4.350 0.013 0.000 0.294 79 T C 0.512 175.201 174.700 -0.017 0.000 1.004 79 T CA -0.214 61.864 62.100 -0.037 0.000 1.106 79 T CB 1.139 70.000 68.868 -0.011 0.000 0.949 79 T HN 0.636 nan 8.240 nan 0.000 0.520 80 G N 0.345 108.996 108.800 -0.248 0.000 2.552 80 G HA2 0.685 4.652 3.960 0.013 0.000 0.318 80 G HA3 0.685 4.652 3.960 0.013 0.000 0.318 80 G C 0.515 175.374 174.900 -0.069 0.000 1.240 80 G CA -0.400 44.584 45.100 -0.195 0.000 1.002 80 G HN 1.546 nan 8.290 nan 0.000 0.493 81 A N -1.142 121.681 122.820 0.004 0.000 5.308 81 A HA 0.241 4.569 4.320 0.013 0.000 0.321 81 A C 2.356 179.950 177.584 0.018 0.000 1.849 81 A CA 3.450 55.483 52.037 -0.006 0.000 0.713 81 A CB -1.393 17.574 19.000 -0.056 0.000 1.360 81 A HN 2.918 nan 8.150 nan 0.000 0.384 82 G N -4.296 104.512 108.800 0.013 0.000 2.232 82 G HA2 0.073 4.041 3.960 0.013 0.000 0.226 82 G HA3 0.073 4.041 3.960 0.013 0.000 0.226 82 G C 0.486 175.474 174.900 0.145 0.000 0.996 82 G CA 0.679 45.824 45.100 0.075 0.000 0.626 82 G HN 2.026 nan 8.290 nan 0.000 0.509 83 V N 2.472 122.436 119.914 0.083 0.000 2.356 83 V HA 0.469 4.596 4.120 0.013 0.000 0.258 83 V C 0.653 176.783 176.094 0.060 0.000 1.065 83 V CA -0.425 61.932 62.300 0.094 0.000 0.935 83 V CB 1.293 33.036 31.823 -0.134 0.000 1.061 83 V HN 0.310 nan 8.190 nan 0.000 0.484 84 V N 4.946 124.989 119.914 0.215 0.000 2.348 84 V HA 0.250 4.378 4.120 0.013 0.000 0.270 84 V C 0.464 176.688 176.094 0.218 0.000 1.037 84 V CA -0.682 61.693 62.300 0.126 0.000 0.872 84 V CB 0.838 32.783 31.823 0.204 0.000 1.002 84 V HN 0.754 nan 8.190 nan 0.000 0.464 85 D N 3.520 123.982 120.400 0.104 0.000 2.382 85 D HA 0.062 4.710 4.640 0.013 0.000 0.240 85 D C 1.099 177.510 176.300 0.184 0.000 1.146 85 D CA -0.148 53.931 54.000 0.132 0.000 0.897 85 D CB 1.514 42.357 40.800 0.072 0.000 1.197 85 D HN 0.447 nan 8.370 nan 0.000 0.432 86 R N 1.208 121.808 120.500 0.167 0.000 2.092 86 R HA -0.150 4.198 4.340 0.013 0.000 0.231 86 R C 1.312 177.680 176.300 0.115 0.000 1.119 86 R CA 1.475 57.666 56.100 0.152 0.000 0.970 86 R CB 0.056 30.431 30.300 0.126 0.000 0.864 86 R HN 0.478 nan 8.270 nan 0.000 0.440 87 D N -0.748 119.713 120.400 0.101 0.000 2.310 87 D HA -0.223 4.425 4.640 0.013 0.000 0.212 87 D C 0.276 176.624 176.300 0.081 0.000 0.965 87 D CA 0.356 54.400 54.000 0.074 0.000 0.879 87 D CB -0.627 40.210 40.800 0.061 0.000 0.921 87 D HN 0.216 nan 8.370 nan 0.000 0.510 88 Y N 0.653 120.938 120.300 -0.026 0.000 2.544 88 Y HA 0.263 4.821 4.550 0.013 0.000 0.330 88 Y C 1.144 176.986 175.900 -0.098 0.000 1.136 88 Y CA 0.317 58.379 58.100 -0.065 0.000 1.417 88 Y CB 1.249 39.657 38.460 -0.087 0.000 1.229 88 Y HN -0.156 nan 8.280 nan 0.000 0.532 89 T N 4.121 118.254 114.554 -0.701 0.000 3.091 89 T HA 0.327 4.684 4.350 0.013 0.000 0.277 89 T C 0.478 174.783 174.700 -0.658 0.000 0.996 89 T CA 0.332 62.098 62.100 -0.556 0.000 0.897 89 T CB -0.721 67.986 68.868 -0.268 0.000 1.109 89 T HN 0.879 nan 8.240 nan 0.000 0.534 90 G N 0.298 108.407 108.800 -1.152 0.000 2.543 90 G HA2 0.420 4.388 3.960 0.013 0.000 0.290 90 G HA3 0.420 4.388 3.960 0.013 0.000 0.290 90 G C -0.555 174.120 174.900 -0.375 0.000 1.310 90 G CA -0.547 44.184 45.100 -0.614 0.000 1.025 90 G HN 0.445 nan 8.290 nan 0.000 0.502 91 E N -0.832 119.298 120.200 -0.116 0.000 2.465 91 E HA 0.100 4.458 4.350 0.013 0.000 0.260 91 E C -0.338 176.320 176.600 0.096 0.000 0.980 91 E CA -0.274 56.114 56.400 -0.019 0.000 0.927 91 E CB 0.568 30.273 29.700 0.008 0.000 0.934 91 E HN 0.029 nan 8.360 nan 0.000 0.459 92 V N 6.881 126.828 119.914 0.055 0.000 2.370 92 V HA 0.105 4.233 4.120 0.013 0.000 0.257 92 V C 0.435 176.577 176.094 0.080 0.000 1.064 92 V CA 0.034 62.380 62.300 0.077 0.000 0.975 92 V CB 0.365 32.159 31.823 -0.048 0.000 1.067 92 V HN 0.565 nan 8.190 nan 0.000 0.485 93 K N 3.321 123.756 120.400 0.059 0.000 2.106 93 K HA 0.725 5.053 4.320 0.013 0.000 0.246 93 K C -0.946 175.666 176.600 0.021 0.000 0.987 93 K CA -0.826 55.484 56.287 0.039 0.000 0.904 93 K CB 2.355 34.868 32.500 0.022 0.000 1.071 93 K HN 0.341 nan 8.250 nan 0.000 0.453 94 V N 2.206 122.125 119.914 0.010 0.000 2.378 94 V HA 0.140 4.268 4.120 0.013 0.000 0.288 94 V C -0.291 175.764 176.094 -0.065 0.000 1.016 94 V CA -0.947 61.346 62.300 -0.012 0.000 0.840 94 V CB 1.619 33.451 31.823 0.013 0.000 0.994 94 V HN 0.441 nan 8.190 nan 0.000 0.431 95 V N 7.125 126.966 119.914 -0.121 0.000 2.488 95 V HA 0.332 4.460 4.120 0.013 0.000 0.277 95 V C 0.046 175.952 176.094 -0.313 0.000 1.046 95 V CA -0.036 62.118 62.300 -0.242 0.000 0.986 95 V CB 1.007 32.631 31.823 -0.331 0.000 0.989 95 V HN 0.589 nan 8.190 nan 0.000 0.475 96 L N 5.685 126.722 121.223 -0.310 0.000 2.362 96 L HA 0.600 4.948 4.340 0.013 0.000 0.275 96 L C -0.743 175.912 176.870 -0.358 0.000 0.998 96 L CA -0.310 54.363 54.840 -0.278 0.000 0.820 96 L CB 1.852 43.858 42.059 -0.090 0.000 1.270 96 L HN 0.463 nan 8.230 nan 0.000 0.415 97 F N 1.621 121.493 119.950 -0.130 0.000 2.404 97 F HA 0.338 4.871 4.527 0.011 0.000 0.339 97 F C 0.550 176.086 175.800 -0.441 0.000 1.105 97 F CA -0.603 57.227 58.000 -0.283 0.000 1.087 97 F CB 1.313 40.108 39.000 -0.342 0.000 1.143 97 F HN 0.423 nan 8.300 nan 0.000 0.491 98 N N 1.958 120.540 118.700 -0.197 0.000 2.476 98 N HA 0.194 4.942 4.740 0.013 0.000 0.257 98 N C -0.465 174.907 175.510 -0.230 0.000 0.970 98 N CA -0.455 52.480 53.050 -0.192 0.000 0.938 98 N CB 0.390 38.859 38.487 -0.029 0.000 1.144 98 N HN 0.602 nan 8.380 nan 0.000 0.500 99 H N -0.149 118.943 119.070 0.037 0.000 2.517 99 H HA 0.168 4.731 4.556 0.010 0.000 0.282 99 H C 0.614 175.945 175.328 0.005 0.000 1.023 99 H CA -0.292 55.765 56.048 0.014 0.000 1.169 99 H CB 0.556 30.318 29.762 -0.000 0.000 1.454 99 H HN 0.530 nan 8.280 nan 0.000 0.556 100 S N -0.307 115.439 115.700 0.076 0.000 2.730 100 S HA 0.084 4.562 4.470 0.013 0.000 0.284 100 S C 1.129 175.760 174.600 0.051 0.000 1.153 100 S CA -0.839 57.394 58.200 0.055 0.000 0.995 100 S CB 1.625 64.844 63.200 0.032 0.000 1.058 100 S HN 0.112 nan 8.310 nan 0.000 0.552 101 Q N 0.040 119.866 119.800 0.044 0.000 2.444 101 Q HA 0.243 4.591 4.340 0.013 0.000 0.206 101 Q C -0.036 175.990 176.000 0.044 0.000 0.948 101 Q CA 0.643 56.470 55.803 0.040 0.000 0.946 101 Q CB -0.137 28.621 28.738 0.033 0.000 1.027 101 Q HN 0.537 nan 8.270 nan 0.000 0.513 102 R N 0.990 121.522 120.500 0.054 0.000 2.494 102 R HA 0.220 4.568 4.340 0.013 0.000 0.305 102 R C -0.867 175.488 176.300 0.090 0.000 0.959 102 R CA -0.691 55.448 56.100 0.066 0.000 0.864 102 R CB 1.205 31.548 30.300 0.071 0.000 1.159 102 R HN -0.007 nan 8.270 nan 0.000 0.446 103 D N 1.944 122.394 120.400 0.082 0.000 2.423 103 D HA -0.058 4.590 4.640 0.013 0.000 0.238 103 D C -0.726 175.672 176.300 0.163 0.000 1.142 103 D CA 0.634 54.692 54.000 0.097 0.000 0.884 103 D CB 0.489 41.322 40.800 0.054 0.000 1.199 103 D HN 0.305 nan 8.370 nan 0.000 0.438 104 F N 1.175 121.125 119.950 -0.000 0.000 2.332 104 F HA 0.460 4.991 4.527 0.007 0.000 0.368 104 F C -0.115 175.684 175.800 -0.002 0.000 1.110 104 F CA -0.908 57.091 58.000 -0.002 0.000 1.087 104 F CB 0.683 39.679 39.000 -0.008 0.000 1.235 104 F HN 0.303 nan 8.300 nan 0.000 0.470 105 A N 7.839 130.384 122.820 -0.459 0.000 2.362 105 A HA 0.581 4.909 4.320 0.013 0.000 0.276 105 A C -0.582 176.611 177.584 -0.653 0.000 1.153 105 A CA -0.304 51.486 52.037 -0.412 0.000 0.813 105 A CB 0.084 18.948 19.000 -0.227 0.000 1.081 105 A HN 0.792 nan 8.150 nan 0.000 0.507 106 I N 2.940 123.269 120.570 -0.402 0.000 2.433 106 I HA 0.337 4.515 4.170 0.013 0.000 0.292 106 I C -0.263 175.767 176.117 -0.145 0.000 1.001 106 I CA -0.840 60.281 61.300 -0.298 0.000 1.119 106 I CB 2.025 39.924 38.000 -0.168 0.000 1.289 106 I HN 0.492 nan 8.210 nan 0.000 0.438 107 K N 4.955 125.294 120.400 -0.101 0.000 2.156 107 K HA 0.336 4.664 4.320 0.013 0.000 0.254 107 K C -0.429 176.168 176.600 -0.006 0.000 0.950 107 K CA -0.989 55.270 56.287 -0.047 0.000 0.849 107 K CB 1.828 34.304 32.500 -0.040 0.000 1.100 107 K HN 0.476 nan 8.250 nan 0.000 0.434 108 K N 0.398 120.800 120.400 0.005 0.000 2.511 108 K HA -0.140 4.188 4.320 0.013 0.000 0.277 108 K C 0.725 177.353 176.600 0.046 0.000 1.025 108 K CA 1.740 58.043 56.287 0.026 0.000 1.112 108 K CB -0.200 32.307 32.500 0.012 0.000 0.859 108 K HN 0.820 nan 8.250 nan 0.000 0.485 109 G N 3.200 112.055 108.800 0.092 0.000 2.234 109 G HA2 -0.205 3.763 3.960 0.013 0.000 0.235 109 G HA3 -0.205 3.763 3.960 0.013 0.000 0.235 109 G C -0.470 174.581 174.900 0.252 0.000 0.997 109 G CA 0.153 45.334 45.100 0.135 0.000 0.623 109 G HN 0.724 nan 8.290 nan 0.000 0.514 110 D N 0.935 121.430 120.400 0.159 0.000 2.345 110 D HA 0.503 5.151 4.640 0.013 0.000 0.247 110 D C 0.920 177.265 176.300 0.074 0.000 1.108 110 D CA -0.104 53.966 54.000 0.117 0.000 0.894 110 D CB 0.584 41.412 40.800 0.047 0.000 1.203 110 D HN 0.295 nan 8.370 nan 0.000 0.430 111 R N 0.754 121.217 120.500 -0.062 0.000 2.316 111 R HA 0.186 4.534 4.340 0.013 0.000 0.314 111 R C 1.097 177.356 176.300 -0.069 0.000 1.069 111 R CA -0.220 55.725 56.100 -0.259 0.000 0.959 111 R CB 0.648 30.756 30.300 -0.320 0.000 0.987 111 R HN 0.328 nan 8.270 nan 0.000 0.446 112 V N -0.558 119.324 119.914 -0.054 0.000 3.635 112 V HA 0.619 4.747 4.120 0.013 0.000 0.266 112 V C 0.508 176.605 176.094 0.005 0.000 1.316 112 V CA 0.603 62.925 62.300 0.036 0.000 1.060 112 V CB 0.103 31.968 31.823 0.071 0.000 0.820 112 V HN 0.650 nan 8.190 nan 0.000 0.447 113 A N 0.755 123.555 122.820 -0.034 0.000 2.536 113 A HA 0.758 5.086 4.320 0.013 0.000 0.293 113 A C -1.543 176.015 177.584 -0.043 0.000 1.119 113 A CA -0.425 51.596 52.037 -0.026 0.000 0.654 113 A CB 1.159 20.159 19.000 0.001 0.000 1.291 113 A HN 0.592 nan 8.150 nan 0.000 0.439 114 Q N 0.006 119.792 119.800 -0.023 0.000 2.375 114 Q HA 0.742 5.090 4.340 0.013 0.000 0.271 114 Q C -1.522 174.482 176.000 0.008 0.000 1.074 114 Q CA -0.848 54.944 55.803 -0.018 0.000 0.808 114 Q CB 2.096 30.811 28.738 -0.037 0.000 1.327 114 Q HN 0.883 nan 8.270 nan 0.000 0.441 115 L N 3.255 124.494 121.223 0.026 0.000 2.265 115 L HA 0.519 4.867 4.340 0.013 0.000 0.288 115 L C -1.408 175.488 176.870 0.043 0.000 1.058 115 L CA -0.269 54.574 54.840 0.004 0.000 0.809 115 L CB 0.796 42.779 42.059 -0.127 0.000 1.179 115 L HN 0.705 nan 8.230 nan 0.000 0.429 116 I N 6.171 126.726 120.570 -0.025 0.000 2.378 116 I HA 0.263 4.441 4.170 0.013 0.000 0.291 116 I C -0.560 175.483 176.117 -0.122 0.000 0.992 116 I CA -0.658 60.612 61.300 -0.051 0.000 1.154 116 I CB 1.604 39.559 38.000 -0.076 0.000 1.315 116 I HN 0.486 nan 8.210 nan 0.000 0.448 117 L N 6.366 127.544 121.223 -0.074 0.000 2.375 117 L HA 0.251 4.599 4.340 0.013 0.000 0.276 117 L C 0.221 176.999 176.870 -0.154 0.000 1.162 117 L CA -0.343 54.425 54.840 -0.120 0.000 0.991 117 L CB -0.498 41.540 42.059 -0.034 0.000 1.315 117 L HN 0.492 nan 8.230 nan 0.000 0.431 118 E N 3.541 123.549 120.200 -0.321 0.000 2.299 118 E HA 0.136 4.494 4.350 0.013 0.000 0.272 118 E C -0.256 176.273 176.600 -0.118 0.000 1.043 118 E CA -0.108 56.132 56.400 -0.267 0.000 0.895 118 E CB 1.083 30.483 29.700 -0.500 0.000 1.011 118 E HN 0.378 nan 8.360 nan 0.000 0.432 119 K N 3.333 123.720 120.400 -0.022 0.000 2.298 119 K HA 0.368 4.696 4.320 0.013 0.000 0.280 119 K C 0.509 177.160 176.600 0.084 0.000 1.032 119 K CA -0.092 56.214 56.287 0.032 0.000 0.958 119 K CB 0.583 33.097 32.500 0.023 0.000 0.978 119 K HN 0.478 nan 8.250 nan 0.000 0.472 120 I N -2.025 118.610 120.570 0.108 0.000 3.074 120 I HA 0.405 4.583 4.170 0.013 0.000 0.310 120 I C -0.697 175.467 176.117 0.078 0.000 1.153 120 I CA -1.446 59.926 61.300 0.120 0.000 0.993 120 I CB 1.833 39.945 38.000 0.187 0.000 1.237 120 I HN 0.076 nan 8.210 nan 0.000 0.443 121 V N 3.054 123.004 119.914 0.060 0.000 2.368 121 V HA 0.181 4.309 4.120 0.013 0.000 0.266 121 V C -0.142 175.976 176.094 0.040 0.000 1.045 121 V CA 0.032 62.358 62.300 0.043 0.000 0.899 121 V CB 0.546 32.387 31.823 0.031 0.000 1.006 121 V HN 0.950 nan 8.190 nan 0.000 0.470 122 D N 1.921 122.345 120.400 0.041 0.000 2.440 122 D HA 0.052 4.700 4.640 0.013 0.000 0.216 122 D C 0.394 176.709 176.300 0.025 0.000 1.150 122 D CA -0.153 53.867 54.000 0.034 0.000 0.832 122 D CB 0.333 41.162 40.800 0.047 0.000 0.992 122 D HN 0.607 nan 8.370 nan 0.000 0.502 123 D N -0.197 120.217 120.400 0.023 0.000 2.650 123 D HA 0.302 4.950 4.640 0.013 0.000 0.265 123 D C 0.250 176.558 176.300 0.014 0.000 1.339 123 D CA -0.736 53.275 54.000 0.018 0.000 0.816 123 D CB -0.275 40.536 40.800 0.019 0.000 1.091 123 D HN 0.203 nan 8.370 nan 0.000 0.483 124 A N 0.512 123.340 122.820 0.013 0.000 2.531 124 A HA 0.269 4.597 4.320 0.013 0.000 0.236 124 A C 0.401 177.990 177.584 0.008 0.000 1.062 124 A CA -0.106 51.937 52.037 0.010 0.000 0.760 124 A CB 0.262 19.267 19.000 0.009 0.000 0.995 124 A HN 0.247 nan 8.150 nan 0.000 0.501 125 Q N 2.217 122.021 119.800 0.007 0.000 2.307 125 Q HA 0.409 4.757 4.340 0.013 0.000 0.259 125 Q C -0.474 175.529 176.000 0.004 0.000 0.998 125 Q CA 0.085 55.892 55.803 0.006 0.000 0.923 125 Q CB 0.163 28.904 28.738 0.006 0.000 1.196 125 Q HN 0.587 nan 8.270 nan 0.000 0.416 126 I N 4.704 125.276 120.570 0.003 0.000 2.668 126 I HA 0.024 4.202 4.170 0.013 0.000 0.285 126 I C -0.550 175.568 176.117 0.002 0.000 1.168 126 I CA -0.060 61.242 61.300 0.002 0.000 1.424 126 I CB 0.331 38.331 38.000 0.001 0.000 1.377 126 I HN 0.388 nan 8.210 nan 0.000 0.560 127 V N 7.603 127.518 119.914 0.002 0.000 2.443 127 V HA 0.246 4.374 4.120 0.013 0.000 0.293 127 V C 0.041 176.136 176.094 0.001 0.000 1.021 127 V CA -0.742 61.559 62.300 0.002 0.000 0.848 127 V CB 1.646 33.471 31.823 0.002 0.000 0.998 127 V HN 0.382 nan 8.190 nan 0.000 0.424 128 V N 6.033 125.948 119.914 0.001 0.000 2.530 128 V HA 0.527 4.655 4.120 0.013 0.000 0.282 128 V C 0.139 176.233 176.094 0.001 0.000 1.048 128 V CA -0.215 62.085 62.300 0.000 0.000 0.997 128 V CB 1.465 33.288 31.823 0.000 0.000 0.987 128 V HN 0.767 nan 8.190 nan 0.000 0.477 129 V N 1.294 121.208 119.914 0.000 0.000 2.876 129 V HA 0.513 4.641 4.120 0.013 0.000 0.312 129 V C 0.846 176.940 176.094 0.000 0.000 1.085 129 V CA -0.627 61.673 62.300 0.001 0.000 0.945 129 V CB 1.960 33.783 31.823 0.001 0.000 1.017 129 V HN 0.729 nan 8.190 nan 0.000 0.428 130 D N 2.165 122.565 120.400 0.000 0.000 2.104 130 D HA -0.105 4.543 4.640 0.013 0.000 0.194 130 D C 0.728 177.028 176.300 -0.000 0.000 0.994 130 D CA 2.137 56.137 54.000 0.000 0.000 0.830 130 D CB 0.485 41.285 40.800 0.000 0.000 0.959 130 D HN 0.929 nan 8.370 nan 0.000 0.452 131 S N -1.165 114.536 115.700 0.000 0.000 2.618 131 S HA 0.641 5.119 4.470 0.013 0.000 0.277 131 S C -0.466 174.134 174.600 0.000 0.000 1.138 131 S CA -1.055 57.145 58.200 0.000 0.000 0.844 131 S CB 2.067 65.267 63.200 0.000 0.000 1.127 131 S HN 0.111 nan 8.310 nan 0.000 0.474 132 L N 0.898 122.122 121.223 0.000 0.000 2.331 132 L HA 0.611 4.959 4.340 0.013 0.000 0.268 132 L C 0.773 177.643 176.870 0.001 0.000 1.015 132 L CA -0.906 53.934 54.840 0.001 0.000 0.807 132 L CB 1.050 43.109 42.059 0.001 0.000 1.293 132 L HN 0.776 nan 8.230 nan 0.000 0.451 133 E N 0.000 120.201 120.200 0.001 0.000 2.725 133 E HA 0.000 4.358 4.350 0.013 0.000 0.291 133 E CA 0.000 56.401 56.400 0.001 0.000 0.976 133 E CB 0.000 29.701 29.700 0.001 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440