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_E 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 0.000 176.307 176.300 0.012 0.000 2.045 6 D CA 0.000 54.007 54.000 0.012 0.000 0.868 6 D CB 0.000 40.807 40.800 0.012 0.000 0.688 7 K N -0.329 120.080 120.400 0.014 0.000 2.098 7 K HA 0.738 5.055 4.320 -0.006 0.000 0.261 7 K C -0.731 175.876 176.600 0.010 0.000 0.987 7 K CA -0.637 55.658 56.287 0.013 0.000 0.916 7 K CB 2.074 34.583 32.500 0.016 0.000 1.039 7 K HN 0.389 nan 8.250 nan 0.000 0.455 8 V N 3.241 123.157 119.914 0.004 0.000 2.588 8 V HA 0.247 4.364 4.120 -0.006 0.000 0.304 8 V C -1.078 175.003 176.094 -0.022 0.000 1.042 8 V CA -1.011 61.286 62.300 -0.006 0.000 0.877 8 V CB 1.639 33.461 31.823 -0.001 0.000 0.996 8 V HN 0.518 nan 8.190 nan 0.000 0.425 9 L N 5.708 126.894 121.223 -0.062 0.000 2.257 9 L HA 0.492 4.829 4.340 -0.006 0.000 0.290 9 L C 0.039 176.869 176.870 -0.066 0.000 1.044 9 L CA 0.126 54.904 54.840 -0.104 0.000 0.810 9 L CB 0.550 42.442 42.059 -0.278 0.000 1.193 9 L HN 0.549 nan 8.230 nan 0.000 0.425 10 K N 6.803 127.199 120.400 -0.007 0.000 2.248 10 K HA 0.474 4.791 4.320 -0.006 0.000 0.281 10 K C -0.956 175.674 176.600 0.050 0.000 1.054 10 K CA -0.578 55.717 56.287 0.013 0.000 0.903 10 K CB 1.324 33.839 32.500 0.024 0.000 1.077 10 K HN 0.491 nan 8.250 nan 0.000 0.474 11 I N 2.943 123.530 120.570 0.028 0.000 2.378 11 I HA 0.206 4.372 4.170 -0.006 0.000 0.291 11 I C -0.080 176.063 176.117 0.042 0.000 0.992 11 I CA -0.475 60.863 61.300 0.062 0.000 1.154 11 I CB 1.527 39.539 38.000 0.020 0.000 1.315 11 I HN 0.613 nan 8.210 nan 0.000 0.448 12 Q N 6.460 126.288 119.800 0.048 0.000 2.333 12 Q HA 0.521 4.858 4.340 -0.006 0.000 0.265 12 Q C -1.479 174.531 176.000 0.018 0.000 0.989 12 Q CA -0.735 55.076 55.803 0.014 0.000 0.842 12 Q CB 1.841 30.571 28.738 -0.014 0.000 1.262 12 Q HN 0.571 nan 8.270 nan 0.000 0.451 13 L N 4.791 126.020 121.223 0.009 0.000 2.261 13 L HA 0.392 4.728 4.340 -0.006 0.000 0.289 13 L C 1.072 177.940 176.870 -0.002 0.000 1.059 13 L CA -0.229 54.617 54.840 0.009 0.000 0.816 13 L CB 0.713 42.774 42.059 0.003 0.000 1.191 13 L HN 0.585 nan 8.230 nan 0.000 0.431 14 R N 1.178 121.676 120.500 -0.003 0.000 2.299 14 R HA 0.061 4.398 4.340 -0.006 0.000 0.197 14 R C 0.347 176.641 176.300 -0.009 0.000 0.971 14 R CA 0.269 56.361 56.100 -0.013 0.000 1.030 14 R CB 0.259 30.548 30.300 -0.019 0.000 0.932 14 R HN 0.763 nan 8.270 nan 0.000 0.477 15 S N -2.647 113.050 115.700 -0.004 0.000 2.587 15 S HA 0.392 4.859 4.470 -0.006 0.000 0.269 15 S C 0.173 174.770 174.600 -0.006 0.000 1.154 15 S CA -0.425 57.772 58.200 -0.005 0.000 0.824 15 S CB 1.361 64.560 63.200 -0.002 0.000 1.118 15 S HN -0.028 nan 8.310 nan 0.000 0.462 16 A N 1.390 124.205 122.820 -0.009 0.000 2.178 16 A HA 0.127 4.444 4.320 -0.006 0.000 0.218 16 A C 1.941 179.517 177.584 -0.013 0.000 1.157 16 A CA 1.805 53.835 52.037 -0.012 0.000 0.689 16 A CB -1.063 17.929 19.000 -0.012 0.000 0.787 16 A HN 0.876 nan 8.150 nan 0.000 0.465 17 S N -0.784 114.912 115.700 -0.007 0.000 2.478 17 S HA 0.377 4.844 4.470 -0.006 0.000 0.222 17 S C 1.161 175.762 174.600 0.001 0.000 1.008 17 S CA 0.311 58.509 58.200 -0.004 0.000 0.928 17 S CB -0.240 62.961 63.200 0.003 0.000 0.781 17 S HN 0.757 nan 8.310 nan 0.000 0.518 18 A N 1.684 124.507 122.820 0.006 0.000 2.445 18 A HA 0.462 4.779 4.320 -0.006 0.000 0.242 18 A C 0.220 177.795 177.584 -0.016 0.000 1.075 18 A CA 0.178 52.226 52.037 0.019 0.000 0.777 18 A CB 0.155 19.171 19.000 0.026 0.000 1.013 18 A HN 0.256 nan 8.150 nan 0.000 0.493 19 T N 1.716 116.258 114.554 -0.019 0.000 2.807 19 T HA 0.427 4.774 4.350 -0.006 0.000 0.279 19 T C -0.046 174.639 174.700 -0.024 0.000 0.993 19 T CA -0.506 61.510 62.100 -0.140 0.000 0.970 19 T CB 1.287 69.844 68.868 -0.520 0.000 0.950 19 T HN 0.481 nan 8.240 nan 0.000 0.441 20 V N 5.686 125.576 119.914 -0.039 0.000 2.557 20 V HA 0.087 4.204 4.120 -0.006 0.000 0.301 20 V C -1.906 174.255 176.094 0.113 0.000 1.026 20 V CA -1.147 61.168 62.300 0.026 0.000 1.137 20 V CB -0.426 31.400 31.823 0.004 0.000 0.917 20 V HN 0.729 nan 8.190 nan 0.000 0.484 21 P HA 0.157 nan 4.420 nan 0.000 0.265 21 P C -0.147 177.320 177.300 0.278 0.000 1.193 21 P CA 0.211 63.461 63.100 0.251 0.000 0.765 21 P CB 0.295 32.047 31.700 0.087 0.000 0.823 22 T N -0.095 114.664 114.554 0.340 0.000 2.863 22 T HA 0.466 4.813 4.350 -0.006 0.000 0.285 22 T C -0.384 174.405 174.700 0.148 0.000 1.009 22 T CA -1.161 61.094 62.100 0.259 0.000 0.989 22 T CB 1.340 70.352 68.868 0.241 0.000 1.004 22 T HN 0.091 nan 8.240 nan 0.000 0.455 23 K N 1.172 121.600 120.400 0.045 0.000 2.276 23 K HA 0.430 4.747 4.320 -0.006 0.000 0.283 23 K C 1.329 177.894 176.600 -0.058 0.000 1.044 23 K CA -0.406 55.795 56.287 -0.143 0.000 0.944 23 K CB 0.892 33.231 32.500 -0.269 0.000 1.012 23 K HN 0.894 nan 8.250 nan 0.000 0.472 24 G N 0.805 109.564 108.800 -0.068 0.000 2.813 24 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.209 24 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.209 24 G C 0.222 175.099 174.900 -0.038 0.000 1.150 24 G CA 0.342 45.422 45.100 -0.033 0.000 0.785 24 G HN 0.538 nan 8.290 nan 0.000 0.535 25 S N -2.789 112.874 115.700 -0.061 0.000 2.597 25 S HA 0.532 4.999 4.470 -0.006 0.000 0.274 25 S C 0.730 175.283 174.600 -0.078 0.000 1.132 25 S CA 0.554 58.719 58.200 -0.057 0.000 0.835 25 S CB 0.738 63.906 63.200 -0.054 0.000 1.092 25 S HN 0.587 nan 8.310 nan 0.000 0.457 26 A N 1.527 124.311 122.820 -0.059 0.000 1.897 26 A HA 0.134 4.451 4.320 -0.006 0.000 0.215 26 A C 1.815 179.354 177.584 -0.075 0.000 1.181 26 A CA 2.042 54.043 52.037 -0.060 0.000 0.620 26 A CB -1.252 17.726 19.000 -0.037 0.000 0.821 26 A HN 1.606 nan 8.150 nan 0.000 0.443 27 T N -2.181 112.333 114.554 -0.067 0.000 3.163 27 T HA 0.590 4.936 4.350 -0.006 0.000 0.252 27 T C 0.591 175.239 174.700 -0.087 0.000 1.056 27 T CA 0.259 62.319 62.100 -0.067 0.000 0.947 27 T CB -0.389 68.452 68.868 -0.045 0.000 1.016 27 T HN 0.583 nan 8.240 nan 0.000 0.554 28 A N 0.956 123.708 122.820 -0.115 0.000 2.540 28 A HA 0.672 4.988 4.320 -0.006 0.000 0.239 28 A C 1.853 179.339 177.584 -0.164 0.000 1.061 28 A CA 0.114 52.071 52.037 -0.133 0.000 0.758 28 A CB -0.179 18.730 19.000 -0.153 0.000 0.991 28 A HN 0.600 nan 8.150 nan 0.000 0.502 29 A N 2.754 125.500 122.820 -0.124 0.000 1.933 29 A HA 0.317 4.634 4.320 -0.006 0.000 0.218 29 A C 1.318 178.807 177.584 -0.158 0.000 1.175 29 A CA 1.823 53.793 52.037 -0.112 0.000 0.628 29 A CB -0.573 18.384 19.000 -0.071 0.000 0.814 29 A HN 1.677 nan 8.150 nan 0.000 0.444 30 G N -2.974 105.712 108.800 -0.189 0.000 2.569 30 G HA2 0.540 4.497 3.960 -0.006 0.000 0.300 30 G HA3 0.540 4.497 3.960 -0.006 0.000 0.300 30 G C -1.311 173.426 174.900 -0.273 0.000 1.269 30 G CA -0.659 44.347 45.100 -0.156 0.000 0.959 30 G HN 0.099 nan 8.290 nan 0.000 0.478 31 Y N 0.646 120.895 120.300 -0.084 0.000 2.328 31 Y HA 0.266 4.813 4.550 -0.006 0.000 0.337 31 Y C 0.285 176.138 175.900 -0.078 0.000 1.008 31 Y CA -0.835 57.222 58.100 -0.071 0.000 1.129 31 Y CB 1.239 39.644 38.460 -0.092 0.000 1.185 31 Y HN 0.303 nan 8.280 nan 0.000 0.476 32 D N 3.714 124.135 120.400 0.035 0.000 2.458 32 D HA 0.108 4.745 4.640 -0.006 0.000 0.243 32 D C -0.165 176.041 176.300 -0.158 0.000 1.146 32 D CA 0.680 54.605 54.000 -0.126 0.000 0.877 32 D CB 0.859 41.512 40.800 -0.246 0.000 1.176 32 D HN 0.425 nan 8.370 nan 0.000 0.461 33 I N 2.654 123.106 120.570 -0.197 0.000 2.354 33 I HA 0.178 4.345 4.170 -0.006 0.000 0.292 33 I C -0.483 175.522 176.117 -0.187 0.000 0.989 33 I CA -0.806 60.447 61.300 -0.077 0.000 1.188 33 I CB 0.821 38.834 38.000 0.022 0.000 1.342 33 I HN 0.184 nan 8.210 nan 0.000 0.457 34 Y N 4.121 124.454 120.300 0.055 0.000 2.360 34 Y HA 0.537 5.083 4.550 -0.005 0.000 0.337 34 Y C 0.710 176.634 175.900 0.041 0.000 1.039 34 Y CA -0.798 57.328 58.100 0.044 0.000 1.109 34 Y CB 1.564 40.045 38.460 0.035 0.000 1.201 34 Y HN 0.594 nan 8.280 nan 0.000 0.458 35 A N 1.304 124.219 122.820 0.158 0.000 2.520 35 A HA 0.207 4.524 4.320 -0.006 0.000 0.245 35 A C 0.959 178.602 177.584 0.100 0.000 1.072 35 A CA 0.292 52.389 52.037 0.101 0.000 0.761 35 A CB -0.091 18.943 19.000 0.056 0.000 1.004 35 A HN 0.914 nan 8.150 nan 0.000 0.499 36 S N 0.978 116.720 115.700 0.070 0.000 2.575 36 S HA 0.276 4.742 4.470 -0.006 0.000 0.215 36 S C 0.337 174.953 174.600 0.026 0.000 0.966 36 S CA 0.325 58.554 58.200 0.047 0.000 0.911 36 S CB -0.073 63.151 63.200 0.041 0.000 0.780 36 S HN 0.853 nan 8.310 nan 0.000 0.514 37 Q N 0.378 120.191 119.800 0.022 0.000 2.438 37 Q HA 0.255 4.592 4.340 -0.006 0.000 0.272 37 Q C -2.248 173.750 176.000 -0.003 0.000 0.994 37 Q CA -0.660 55.147 55.803 0.007 0.000 0.887 37 Q CB 1.289 30.032 28.738 0.008 0.000 1.432 37 Q HN 0.125 nan 8.270 nan 0.000 0.392 38 D N 2.161 122.553 120.400 -0.013 0.000 2.424 38 D HA 0.397 5.033 4.640 -0.006 0.000 0.244 38 D C -0.629 175.653 176.300 -0.030 0.000 1.134 38 D CA 0.549 54.532 54.000 -0.029 0.000 0.881 38 D CB 0.769 41.550 40.800 -0.030 0.000 1.191 38 D HN 0.381 nan 8.370 nan 0.000 0.445 39 I N 0.707 121.249 120.570 -0.047 0.000 2.842 39 I HA 0.194 4.361 4.170 -0.006 0.000 0.297 39 I C -1.091 174.989 176.117 -0.062 0.000 1.380 39 I CA -0.298 60.979 61.300 -0.038 0.000 1.018 39 I CB 2.333 40.321 38.000 -0.019 0.000 1.311 39 I HN 0.146 nan 8.210 nan 0.000 0.439 40 T N 7.026 121.558 114.554 -0.036 0.000 2.797 40 T HA 0.610 4.957 4.350 -0.006 0.000 0.279 40 T C -0.441 174.270 174.700 0.019 0.000 0.991 40 T CA -0.345 61.739 62.100 -0.028 0.000 0.979 40 T CB 0.855 69.712 68.868 -0.019 0.000 0.943 40 T HN 0.248 nan 8.240 nan 0.000 0.444 41 I N 6.329 126.943 120.570 0.073 0.000 2.312 41 I HA 0.319 4.485 4.170 -0.006 0.000 0.290 41 I C -2.102 174.071 176.117 0.095 0.000 1.008 41 I CA -3.285 58.071 61.300 0.095 0.000 1.226 41 I CB 0.804 38.895 38.000 0.152 0.000 1.371 41 I HN 0.296 nan 8.210 nan 0.000 0.468 42 P HA 0.164 nan 4.420 nan 0.000 0.274 42 P C -0.243 177.096 177.300 0.066 0.000 1.237 42 P CA -0.390 62.746 63.100 0.060 0.000 0.793 42 P CB 0.890 32.617 31.700 0.046 0.000 0.977 43 A N 3.560 126.417 122.820 0.063 0.000 2.555 43 A HA 0.131 4.448 4.320 -0.006 0.000 0.233 43 A C 1.232 178.854 177.584 0.063 0.000 1.060 43 A CA 0.178 52.252 52.037 0.061 0.000 0.759 43 A CB -0.865 18.167 19.000 0.054 0.000 0.995 43 A HN 0.693 nan 8.150 nan 0.000 0.506 44 M N -0.548 119.095 119.600 0.072 0.000 2.375 44 M HA -0.216 4.261 4.480 -0.006 0.000 0.197 44 M C 0.588 176.947 176.300 0.099 0.000 0.414 44 M CA 1.406 56.764 55.300 0.096 0.000 0.442 44 M CB -2.674 29.972 32.600 0.077 0.000 1.527 44 M HN 1.166 nan 8.290 nan 0.000 0.864 45 G N -0.235 108.620 108.800 0.091 0.000 3.166 45 G HA2 0.787 4.744 3.960 -0.006 0.000 0.267 45 G HA3 0.787 4.744 3.960 -0.006 0.000 0.267 45 G C -0.657 174.318 174.900 0.125 0.000 1.256 45 G CA 0.116 45.278 45.100 0.104 0.000 0.859 45 G HN 0.508 nan 8.290 nan 0.000 0.590 46 Q N -2.025 117.831 119.800 0.094 0.000 2.565 46 Q HA 0.719 5.056 4.340 -0.006 0.000 0.294 46 Q C -0.777 175.211 176.000 -0.020 0.000 1.005 46 Q CA -0.921 54.895 55.803 0.020 0.000 0.771 46 Q CB 2.014 30.761 28.738 0.015 0.000 1.486 46 Q HN 1.353 nan 8.270 nan 0.000 0.422 47 G N 0.526 109.279 108.800 -0.078 0.000 2.576 47 G HA2 0.540 4.497 3.960 -0.006 0.000 0.290 47 G HA3 0.540 4.497 3.960 -0.006 0.000 0.290 47 G C -1.622 173.231 174.900 -0.078 0.000 1.442 47 G CA -0.898 44.173 45.100 -0.048 0.000 0.792 47 G HN 0.428 nan 8.290 nan 0.000 0.491 48 M N 1.416 120.988 119.600 -0.048 0.000 2.190 48 M HA 0.396 4.872 4.480 -0.006 0.000 0.312 48 M C -0.695 175.596 176.300 -0.016 0.000 0.990 48 M CA -0.731 54.543 55.300 -0.044 0.000 0.927 48 M CB 1.944 34.522 32.600 -0.037 0.000 1.571 48 M HN 0.235 nan 8.290 nan 0.000 0.427 49 V N 2.728 122.638 119.914 -0.006 0.000 2.439 49 V HA 0.320 4.437 4.120 -0.006 0.000 0.282 49 V C 0.371 176.479 176.094 0.024 0.000 1.039 49 V CA -0.469 61.838 62.300 0.013 0.000 0.913 49 V CB 1.606 33.445 31.823 0.027 0.000 0.983 49 V HN 0.857 nan 8.190 nan 0.000 0.460 50 S N 2.696 118.411 115.700 0.025 0.000 2.584 50 S HA 0.336 4.802 4.470 -0.006 0.000 0.273 50 S C 1.103 175.733 174.600 0.051 0.000 1.311 50 S CA 0.043 58.263 58.200 0.033 0.000 1.034 50 S CB 1.409 64.623 63.200 0.024 0.000 0.939 50 S HN 1.017 nan 8.310 nan 0.000 0.513 51 T N -2.116 112.475 114.554 0.063 0.000 2.959 51 T HA 0.174 4.521 4.350 -0.006 0.000 0.254 51 T C -0.114 174.629 174.700 0.072 0.000 1.003 51 T CA -0.105 62.047 62.100 0.087 0.000 0.950 51 T CB -0.166 68.774 68.868 0.121 0.000 1.090 51 T HN 0.492 nan 8.240 nan 0.000 0.503 52 D N 1.751 122.180 120.400 0.048 0.000 2.792 52 D HA -0.135 4.502 4.640 -0.006 0.000 0.231 52 D C 0.061 176.382 176.300 0.035 0.000 1.160 52 D CA 1.147 55.164 54.000 0.030 0.000 0.697 52 D CB -1.651 39.162 40.800 0.021 0.000 1.070 52 D HN 0.877 nan 8.370 nan 0.000 0.426 53 I N -4.072 116.531 120.570 0.055 0.000 2.785 53 I HA 0.686 4.853 4.170 -0.006 0.000 0.302 53 I C -0.216 175.911 176.117 0.016 0.000 1.069 53 I CA -0.676 60.666 61.300 0.070 0.000 1.045 53 I CB 2.524 40.618 38.000 0.158 0.000 1.236 53 I HN -0.203 nan 8.210 nan 0.000 0.429 54 S N 3.235 118.922 115.700 -0.023 0.000 2.634 54 S HA 0.883 5.350 4.470 -0.006 0.000 0.296 54 S C -0.944 173.634 174.600 -0.036 0.000 1.104 54 S CA -0.578 57.511 58.200 -0.184 0.000 0.920 54 S CB 1.840 64.903 63.200 -0.227 0.000 1.111 54 S HN 0.705 nan 8.310 nan 0.000 0.493 55 F N -1.648 118.280 119.950 -0.036 0.000 2.693 55 F HA 0.705 5.228 4.527 -0.006 0.000 0.309 55 F C -0.907 174.882 175.800 -0.018 0.000 1.129 55 F CA -0.892 57.088 58.000 -0.033 0.000 0.948 55 F CB 1.121 40.097 39.000 -0.039 0.000 1.315 55 F HN 0.325 nan 8.300 nan 0.000 0.447 56 T N 2.880 117.569 114.554 0.226 0.000 2.772 56 T HA 0.536 4.882 4.350 -0.006 0.000 0.288 56 T C -0.068 174.743 174.700 0.185 0.000 0.994 56 T CA -0.685 61.512 62.100 0.162 0.000 0.951 56 T CB 1.019 69.929 68.868 0.070 0.000 0.933 56 T HN 0.793 nan 8.240 nan 0.000 0.447 57 V N 2.608 122.656 119.914 0.222 0.000 3.051 57 V HA 0.478 4.595 4.120 -0.006 0.000 0.306 57 V C -2.525 173.611 176.094 0.070 0.000 1.083 57 V CA -2.306 60.068 62.300 0.123 0.000 1.104 57 V CB -0.274 31.631 31.823 0.138 0.000 1.027 57 V HN 0.491 nan 8.190 nan 0.000 0.483 58 P HA 0.172 nan 4.420 nan 0.000 0.269 58 P C -0.265 177.060 177.300 0.043 0.000 1.215 58 P CA -0.232 62.886 63.100 0.030 0.000 0.780 58 P CB 0.266 31.976 31.700 0.017 0.000 0.898 59 V N 2.248 122.186 119.914 0.040 0.000 2.625 59 V HA 0.129 4.245 4.120 -0.006 0.000 0.305 59 V C 1.742 177.864 176.094 0.046 0.000 1.055 59 V CA 1.977 64.302 62.300 0.043 0.000 1.209 59 V CB -1.065 30.778 31.823 0.033 0.000 0.877 59 V HN 1.066 nan 8.190 nan 0.000 0.489 60 G N 3.164 111.999 108.800 0.058 0.000 2.157 60 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.239 60 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.239 60 G C 0.204 175.147 174.900 0.072 0.000 0.982 60 G CA 0.415 45.551 45.100 0.060 0.000 0.650 60 G HN 1.355 nan 8.290 nan 0.000 0.527 61 T N -1.914 112.687 114.554 0.079 0.000 2.910 61 T HA 0.831 5.178 4.350 -0.006 0.000 0.287 61 T C -0.358 174.436 174.700 0.157 0.000 1.050 61 T CA -0.223 61.918 62.100 0.068 0.000 1.011 61 T CB 2.617 71.486 68.868 0.002 0.000 1.195 61 T HN 1.553 nan 8.240 nan 0.000 0.540 62 Y N -1.600 118.739 120.300 0.065 0.000 2.638 62 Y HA 0.812 5.358 4.550 -0.005 0.000 0.339 62 Y C -0.176 175.788 175.900 0.107 0.000 1.084 62 Y CA -1.664 56.489 58.100 0.088 0.000 1.068 62 Y CB 0.848 39.350 38.460 0.070 0.000 1.294 62 Y HN 0.951 nan 8.280 nan 0.000 0.480 63 G N 2.136 111.017 108.800 0.135 0.000 2.350 63 G HA2 0.424 4.381 3.960 -0.006 0.000 0.306 63 G HA3 0.424 4.381 3.960 -0.006 0.000 0.306 63 G C -1.027 173.914 174.900 0.069 0.000 1.094 63 G CA -0.955 44.185 45.100 0.067 0.000 0.953 63 G HN 0.763 nan 8.290 nan 0.000 0.420 64 R N 3.134 123.533 120.500 -0.168 0.000 2.234 64 R HA 0.223 4.560 4.340 -0.006 0.000 0.324 64 R C 0.178 176.530 176.300 0.087 0.000 1.054 64 R CA -0.808 55.334 56.100 0.070 0.000 0.912 64 R CB 0.482 30.787 30.300 0.008 0.000 1.030 64 R HN 0.279 nan 8.270 nan 0.000 0.455 65 I N 4.333 124.987 120.570 0.139 0.000 2.421 65 I HA 0.159 4.326 4.170 -0.006 0.000 0.291 65 I C 0.497 176.658 176.117 0.073 0.000 1.089 65 I CA 0.187 61.548 61.300 0.101 0.000 1.354 65 I CB -0.040 38.024 38.000 0.108 0.000 1.413 65 I HN 0.620 nan 8.210 nan 0.000 0.513 66 A N 10.027 132.874 122.820 0.046 0.000 2.354 66 A HA 0.900 5.217 4.320 -0.006 0.000 0.321 66 A C -2.541 175.055 177.584 0.019 0.000 1.125 66 A CA -1.536 50.522 52.037 0.035 0.000 0.799 66 A CB 1.467 20.480 19.000 0.022 0.000 1.293 66 A HN 0.471 nan 8.150 nan 0.000 0.452 67 P HA 0.223 nan 4.420 nan 0.000 0.275 67 P C -0.821 176.472 177.300 -0.012 0.000 1.228 67 P CA -0.164 62.938 63.100 0.002 0.000 0.786 67 P CB 0.590 32.296 31.700 0.009 0.000 0.927 68 R N 1.340 121.826 120.500 -0.024 0.000 2.491 68 R HA 0.181 4.518 4.340 -0.006 0.000 0.283 68 R C 1.418 177.700 176.300 -0.031 0.000 1.072 68 R CA -0.246 55.835 56.100 -0.031 0.000 1.048 68 R CB -0.055 30.225 30.300 -0.033 0.000 0.983 68 R HN 0.466 nan 8.270 nan 0.000 0.450 69 S N 1.704 117.388 115.700 -0.026 0.000 2.414 69 S HA -0.076 4.391 4.470 -0.006 0.000 0.227 69 S C 1.908 176.491 174.600 -0.027 0.000 1.022 69 S CA 1.107 59.293 58.200 -0.023 0.000 0.958 69 S CB 0.051 63.239 63.200 -0.019 0.000 0.797 69 S HN 0.906 nan 8.310 nan 0.000 0.493 70 G N 1.899 110.684 108.800 -0.025 0.000 2.402 70 G HA2 -0.065 3.891 3.960 -0.006 0.000 0.216 70 G HA3 -0.065 3.891 3.960 -0.006 0.000 0.216 70 G C 1.310 176.187 174.900 -0.039 0.000 1.162 70 G CA 0.374 45.461 45.100 -0.021 0.000 0.777 70 G HN 0.403 nan 8.290 nan 0.000 0.539 71 L N 0.627 121.814 121.223 -0.061 0.000 2.056 71 L HA -0.049 4.287 4.340 -0.006 0.000 0.207 71 L C 3.418 180.184 176.870 -0.174 0.000 1.078 71 L CA 1.057 55.809 54.840 -0.146 0.000 0.749 71 L CB -0.525 41.439 42.059 -0.159 0.000 0.901 71 L HN 0.316 nan 8.230 nan 0.000 0.433 72 A N -0.332 122.425 122.820 -0.106 0.000 1.933 72 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 72 A C 2.308 179.860 177.584 -0.054 0.000 1.175 72 A CA 1.809 53.803 52.037 -0.072 0.000 0.628 72 A CB -0.657 18.325 19.000 -0.031 0.000 0.814 72 A HN 0.221 nan 8.150 nan 0.000 0.444 73 V N -0.208 119.678 119.914 -0.045 0.000 2.346 73 V HA -0.156 3.961 4.120 -0.006 0.000 0.244 73 V C 2.265 178.339 176.094 -0.033 0.000 1.037 73 V CA 2.143 64.426 62.300 -0.029 0.000 1.029 73 V CB -0.491 31.320 31.823 -0.019 0.000 0.663 73 V HN 0.539 nan 8.190 nan 0.000 0.454 74 K N 0.041 120.416 120.400 -0.042 0.000 2.314 74 K HA 0.099 4.416 4.320 -0.006 0.000 0.198 74 K C 1.190 177.761 176.600 -0.048 0.000 1.045 74 K CA 0.740 57.011 56.287 -0.027 0.000 0.988 74 K CB 0.068 32.566 32.500 -0.004 0.000 0.783 74 K HN 0.443 nan 8.250 nan 0.000 0.484 75 N N -0.684 117.942 118.700 -0.123 0.000 2.211 75 N HA 0.031 4.768 4.740 -0.006 0.000 0.216 75 N C 0.611 175.995 175.510 -0.211 0.000 1.240 75 N CA 0.773 53.695 53.050 -0.215 0.000 0.895 75 N CB 1.900 40.074 38.487 -0.522 0.000 1.102 75 N HN 0.254 nan 8.380 nan 0.000 0.498 76 G N 1.549 110.262 108.800 -0.145 0.000 2.132 76 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.228 76 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.228 76 G C -0.322 174.515 174.900 -0.105 0.000 1.000 76 G CA -0.315 44.746 45.100 -0.066 0.000 0.693 76 G HN 0.143 nan 8.290 nan 0.000 0.515 77 I N 0.436 120.894 120.570 -0.185 0.000 2.353 77 I HA 0.622 4.789 4.170 -0.006 0.000 0.293 77 I C 0.288 176.349 176.117 -0.094 0.000 0.992 77 I CA -0.923 60.246 61.300 -0.217 0.000 1.268 77 I CB 1.458 39.229 38.000 -0.382 0.000 1.387 77 I HN 0.324 nan 8.210 nan 0.000 0.478 78 Q N 4.297 124.068 119.800 -0.049 0.000 2.347 78 Q HA 0.467 4.804 4.340 -0.006 0.000 0.271 78 Q C -0.593 175.448 176.000 0.067 0.000 1.064 78 Q CA -0.625 55.219 55.803 0.068 0.000 0.800 78 Q CB 1.772 30.627 28.738 0.195 0.000 1.304 78 Q HN 0.783 nan 8.270 nan 0.000 0.438 79 T N 0.341 114.931 114.554 0.060 0.000 2.907 79 T HA 0.717 5.064 4.350 -0.006 0.000 0.298 79 T C 0.493 175.247 174.700 0.091 0.000 1.017 79 T CA -0.127 61.986 62.100 0.022 0.000 1.118 79 T CB 1.070 69.954 68.868 0.027 0.000 0.948 79 T HN 0.647 nan 8.240 nan 0.000 0.531 80 G N 0.066 108.825 108.800 -0.069 0.000 2.597 80 G HA2 0.702 4.658 3.960 -0.006 0.000 0.317 80 G HA3 0.702 4.658 3.960 -0.006 0.000 0.317 80 G C 0.474 175.382 174.900 0.014 0.000 1.230 80 G CA -0.385 44.737 45.100 0.036 0.000 0.996 80 G HN 1.504 nan 8.290 nan 0.000 0.490 81 A N -0.690 122.173 122.820 0.072 0.000 5.251 81 A HA 0.236 4.553 4.320 -0.006 0.000 0.334 81 A C 2.360 179.973 177.584 0.049 0.000 1.764 81 A CA 3.503 55.562 52.037 0.037 0.000 0.708 81 A CB -1.431 17.558 19.000 -0.017 0.000 1.420 81 A HN 2.944 nan 8.150 nan 0.000 0.394 82 G N -3.994 104.829 108.800 0.037 0.000 2.176 82 G HA2 0.118 4.075 3.960 -0.006 0.000 0.232 82 G HA3 0.118 4.075 3.960 -0.006 0.000 0.232 82 G C 0.341 175.331 174.900 0.150 0.000 0.986 82 G CA 0.743 45.895 45.100 0.087 0.000 0.643 82 G HN 1.959 nan 8.290 nan 0.000 0.522 83 V N 1.765 121.736 119.914 0.095 0.000 2.304 83 V HA 0.535 4.651 4.120 -0.006 0.000 0.269 83 V C 0.356 176.501 176.094 0.086 0.000 1.036 83 V CA -0.569 61.795 62.300 0.107 0.000 0.840 83 V CB 1.507 33.255 31.823 -0.125 0.000 1.036 83 V HN 0.251 nan 8.190 nan 0.000 0.466 84 V N 4.685 124.759 119.914 0.267 0.000 2.347 84 V HA 0.377 4.493 4.120 -0.006 0.000 0.280 84 V C -0.006 176.231 176.094 0.238 0.000 1.021 84 V CA -0.816 61.585 62.300 0.169 0.000 0.847 84 V CB 1.569 33.536 31.823 0.239 0.000 0.990 84 V HN 0.726 nan 8.190 nan 0.000 0.444 85 D N 2.973 123.444 120.400 0.119 0.000 2.362 85 D HA 0.138 4.775 4.640 -0.006 0.000 0.242 85 D C 1.160 177.568 176.300 0.181 0.000 1.132 85 D CA -0.243 53.840 54.000 0.137 0.000 0.907 85 D CB 1.287 42.130 40.800 0.071 0.000 1.195 85 D HN 0.457 nan 8.370 nan 0.000 0.429 86 R N 1.081 121.680 120.500 0.166 0.000 2.127 86 R HA -0.177 4.160 4.340 -0.006 0.000 0.238 86 R C 0.733 177.099 176.300 0.110 0.000 1.134 86 R CA 1.637 57.825 56.100 0.147 0.000 0.975 86 R CB 0.087 30.459 30.300 0.120 0.000 0.865 86 R HN 0.439 nan 8.270 nan 0.000 0.447 87 D N -1.341 119.118 120.400 0.100 0.000 2.349 87 D HA -0.149 4.488 4.640 -0.006 0.000 0.224 87 D C -0.063 176.291 176.300 0.090 0.000 1.029 87 D CA -0.127 53.916 54.000 0.073 0.000 0.879 87 D CB -0.393 40.443 40.800 0.060 0.000 0.906 87 D HN 0.215 nan 8.370 nan 0.000 0.528 88 Y N 1.752 122.030 120.300 -0.036 0.000 2.442 88 Y HA 0.290 4.837 4.550 -0.005 0.000 0.330 88 Y C 1.235 177.067 175.900 -0.114 0.000 1.129 88 Y CA 0.143 58.197 58.100 -0.076 0.000 1.365 88 Y CB 1.154 39.558 38.460 -0.093 0.000 1.233 88 Y HN 0.011 nan 8.280 nan 0.000 0.529 89 T N 1.261 115.419 114.554 -0.660 0.000 3.043 89 T HA 0.383 4.730 4.350 -0.006 0.000 0.272 89 T C 0.743 175.034 174.700 -0.681 0.000 0.990 89 T CA 0.147 61.928 62.100 -0.532 0.000 0.897 89 T CB -0.328 68.389 68.868 -0.253 0.000 1.111 89 T HN 0.739 nan 8.240 nan 0.000 0.529 90 G N 0.655 108.729 108.800 -1.209 0.000 2.588 90 G HA2 0.429 4.385 3.960 -0.006 0.000 0.281 90 G HA3 0.429 4.385 3.960 -0.006 0.000 0.281 90 G C -0.586 173.985 174.900 -0.548 0.000 1.236 90 G CA -0.720 43.955 45.100 -0.708 0.000 0.969 90 G HN 0.472 nan 8.290 nan 0.000 0.504 91 E N -0.871 119.225 120.200 -0.173 0.000 2.465 91 E HA 0.070 4.417 4.350 -0.006 0.000 0.260 91 E C -0.284 176.361 176.600 0.075 0.000 0.980 91 E CA -0.251 56.115 56.400 -0.055 0.000 0.927 91 E CB 0.564 30.262 29.700 -0.003 0.000 0.934 91 E HN 0.033 nan 8.360 nan 0.000 0.459 92 V N 6.733 126.675 119.914 0.046 0.000 2.370 92 V HA 0.087 4.204 4.120 -0.006 0.000 0.257 92 V C 0.319 176.476 176.094 0.105 0.000 1.064 92 V CA 0.140 62.509 62.300 0.116 0.000 0.975 92 V CB 0.332 32.192 31.823 0.060 0.000 1.067 92 V HN 0.562 nan 8.190 nan 0.000 0.485 93 K N 3.412 123.863 120.400 0.085 0.000 2.095 93 K HA 0.698 5.015 4.320 -0.006 0.000 0.252 93 K C -0.890 175.733 176.600 0.037 0.000 0.977 93 K CA -0.787 55.532 56.287 0.053 0.000 0.900 93 K CB 2.321 34.840 32.500 0.032 0.000 1.060 93 K HN 0.356 nan 8.250 nan 0.000 0.449 94 V N 2.522 122.450 119.914 0.023 0.000 2.370 94 V HA 0.159 4.276 4.120 -0.006 0.000 0.283 94 V C -0.277 175.786 176.094 -0.052 0.000 1.023 94 V CA -0.941 61.361 62.300 0.004 0.000 0.857 94 V CB 1.601 33.438 31.823 0.023 0.000 0.985 94 V HN 0.447 nan 8.190 nan 0.000 0.443 95 V N 7.040 126.893 119.914 -0.102 0.000 2.432 95 V HA 0.362 4.479 4.120 -0.006 0.000 0.271 95 V C -0.006 175.906 176.094 -0.303 0.000 1.046 95 V CA -0.185 61.979 62.300 -0.227 0.000 0.945 95 V CB 1.007 32.658 31.823 -0.288 0.000 0.992 95 V HN 0.589 nan 8.190 nan 0.000 0.471 96 L N 5.813 126.842 121.223 -0.323 0.000 2.325 96 L HA 0.577 4.914 4.340 -0.006 0.000 0.281 96 L C -0.804 175.835 176.870 -0.384 0.000 1.004 96 L CA -0.276 54.399 54.840 -0.276 0.000 0.823 96 L CB 1.629 43.636 42.059 -0.087 0.000 1.236 96 L HN 0.467 nan 8.230 nan 0.000 0.415 97 F N 1.933 121.802 119.950 -0.136 0.000 2.408 97 F HA 0.290 4.816 4.527 -0.003 0.000 0.344 97 F C 0.649 176.209 175.800 -0.401 0.000 1.112 97 F CA -0.513 57.328 58.000 -0.264 0.000 1.096 97 F CB 1.096 39.883 39.000 -0.356 0.000 1.129 97 F HN 0.443 nan 8.300 nan 0.000 0.486 98 N N 2.524 121.147 118.700 -0.129 0.000 2.437 98 N HA 0.144 4.880 4.740 -0.006 0.000 0.259 98 N C -0.014 175.410 175.510 -0.145 0.000 0.983 98 N CA -0.297 52.666 53.050 -0.144 0.000 0.937 98 N CB 0.320 38.797 38.487 -0.016 0.000 1.122 98 N HN 0.503 nan 8.380 nan 0.000 0.499 99 H N 0.224 119.313 119.070 0.032 0.000 2.586 99 H HA 0.142 4.695 4.556 -0.004 0.000 0.273 99 H C 0.531 175.860 175.328 0.003 0.000 0.997 99 H CA -0.062 55.995 56.048 0.015 0.000 1.177 99 H CB 0.128 29.888 29.762 -0.003 0.000 1.471 99 H HN 0.580 nan 8.280 nan 0.000 0.538 100 S N 0.160 115.907 115.700 0.077 0.000 2.669 100 S HA 0.076 4.543 4.470 -0.006 0.000 0.270 100 S C 1.245 175.877 174.600 0.052 0.000 1.225 100 S CA -0.561 57.668 58.200 0.049 0.000 0.991 100 S CB 1.873 65.084 63.200 0.019 0.000 0.987 100 S HN 0.025 nan 8.310 nan 0.000 0.552 101 Q N 0.124 119.950 119.800 0.043 0.000 2.432 101 Q HA 0.208 4.545 4.340 -0.006 0.000 0.205 101 Q C 0.150 176.177 176.000 0.045 0.000 0.945 101 Q CA 0.733 56.561 55.803 0.041 0.000 0.924 101 Q CB -0.131 28.626 28.738 0.032 0.000 1.016 101 Q HN 0.587 nan 8.270 nan 0.000 0.503 102 R N 1.196 121.727 120.500 0.052 0.000 2.368 102 R HA 0.175 4.511 4.340 -0.006 0.000 0.302 102 R C -0.544 175.809 176.300 0.088 0.000 1.002 102 R CA -0.612 55.527 56.100 0.065 0.000 0.929 102 R CB 0.796 31.139 30.300 0.072 0.000 1.073 102 R HN -0.036 nan 8.270 nan 0.000 0.464 103 D N 1.735 122.186 120.400 0.085 0.000 2.449 103 D HA -0.082 4.555 4.640 -0.006 0.000 0.236 103 D C -0.804 175.604 176.300 0.179 0.000 1.149 103 D CA 0.608 54.670 54.000 0.104 0.000 0.878 103 D CB 0.404 41.241 40.800 0.062 0.000 1.198 103 D HN 0.321 nan 8.370 nan 0.000 0.446 104 F N 1.247 121.198 119.950 0.001 0.000 2.347 104 F HA 0.450 4.974 4.527 -0.005 0.000 0.366 104 F C -0.086 175.713 175.800 -0.002 0.000 1.107 104 F CA -0.980 57.019 58.000 -0.002 0.000 1.058 104 F CB 0.653 39.648 39.000 -0.007 0.000 1.236 104 F HN 0.311 nan 8.300 nan 0.000 0.456 105 A N 8.011 130.613 122.820 -0.363 0.000 2.444 105 A HA 0.474 4.791 4.320 -0.006 0.000 0.273 105 A C -0.464 176.749 177.584 -0.619 0.000 1.136 105 A CA -0.118 51.699 52.037 -0.368 0.000 0.799 105 A CB -0.187 18.691 19.000 -0.204 0.000 1.081 105 A HN 0.790 nan 8.150 nan 0.000 0.509 106 I N 3.158 123.471 120.570 -0.427 0.000 2.441 106 I HA 0.351 4.517 4.170 -0.006 0.000 0.295 106 I C -0.202 175.813 176.117 -0.171 0.000 0.994 106 I CA -0.828 60.266 61.300 -0.343 0.000 1.144 106 I CB 1.948 39.813 38.000 -0.224 0.000 1.314 106 I HN 0.478 nan 8.210 nan 0.000 0.445 107 K N 4.973 125.300 120.400 -0.121 0.000 2.208 107 K HA 0.362 4.678 4.320 -0.006 0.000 0.247 107 K C -0.433 176.156 176.600 -0.019 0.000 0.953 107 K CA -0.979 55.272 56.287 -0.060 0.000 0.837 107 K CB 1.752 34.222 32.500 -0.050 0.000 1.131 107 K HN 0.440 nan 8.250 nan 0.000 0.431 108 K N 0.456 120.854 120.400 -0.004 0.000 2.511 108 K HA -0.037 4.280 4.320 -0.006 0.000 0.280 108 K C 0.645 177.269 176.600 0.040 0.000 1.008 108 K CA 1.691 57.990 56.287 0.020 0.000 1.050 108 K CB -0.070 32.437 32.500 0.011 0.000 0.889 108 K HN 0.792 nan 8.250 nan 0.000 0.484 109 G N 3.367 112.218 108.800 0.085 0.000 2.234 109 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.235 109 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.235 109 G C -0.380 174.657 174.900 0.228 0.000 0.997 109 G CA 0.147 45.324 45.100 0.128 0.000 0.623 109 G HN 0.716 nan 8.290 nan 0.000 0.514 110 D N 1.239 121.721 120.400 0.136 0.000 2.382 110 D HA 0.432 5.069 4.640 -0.006 0.000 0.245 110 D C 0.990 177.323 176.300 0.055 0.000 1.120 110 D CA 0.033 54.090 54.000 0.094 0.000 0.890 110 D CB 0.523 41.334 40.800 0.019 0.000 1.201 110 D HN 0.414 nan 8.370 nan 0.000 0.433 111 R N 0.992 121.462 120.500 -0.051 0.000 2.298 111 R HA 0.231 4.568 4.340 -0.006 0.000 0.310 111 R C 0.985 177.243 176.300 -0.070 0.000 1.068 111 R CA -0.373 55.583 56.100 -0.241 0.000 0.957 111 R CB 0.932 31.027 30.300 -0.342 0.000 1.003 111 R HN 0.322 nan 8.270 nan 0.000 0.454 112 V N -1.286 118.591 119.914 -0.061 0.000 3.562 112 V HA 0.577 4.694 4.120 -0.006 0.000 0.270 112 V C 0.375 176.475 176.094 0.010 0.000 1.418 112 V CA 0.532 62.852 62.300 0.034 0.000 1.033 112 V CB 0.358 32.221 31.823 0.066 0.000 0.820 112 V HN 0.724 nan 8.190 nan 0.000 0.441 113 A N 0.798 123.600 122.820 -0.030 0.000 2.511 113 A HA 0.767 5.084 4.320 -0.006 0.000 0.293 113 A C -1.511 176.050 177.584 -0.038 0.000 1.098 113 A CA -0.316 51.709 52.037 -0.019 0.000 0.643 113 A CB 1.144 20.150 19.000 0.010 0.000 1.302 113 A HN 0.630 nan 8.150 nan 0.000 0.446 114 Q N -0.195 119.595 119.800 -0.017 0.000 2.413 114 Q HA 0.769 5.106 4.340 -0.006 0.000 0.276 114 Q C -1.617 174.388 176.000 0.009 0.000 1.099 114 Q CA -0.858 54.935 55.803 -0.016 0.000 0.814 114 Q CB 2.051 30.770 28.738 -0.032 0.000 1.379 114 Q HN 0.977 nan 8.270 nan 0.000 0.436 115 L N 2.749 123.985 121.223 0.022 0.000 2.272 115 L HA 0.550 4.886 4.340 -0.006 0.000 0.289 115 L C -1.493 175.396 176.870 0.031 0.000 1.032 115 L CA -0.415 54.422 54.840 -0.005 0.000 0.810 115 L CB 1.026 43.000 42.059 -0.142 0.000 1.205 115 L HN 0.723 nan 8.230 nan 0.000 0.422 116 I N 5.977 126.533 120.570 -0.023 0.000 2.377 116 I HA 0.272 4.439 4.170 -0.006 0.000 0.293 116 I C -0.435 175.611 176.117 -0.118 0.000 0.987 116 I CA -0.650 60.624 61.300 -0.044 0.000 1.185 116 I CB 1.640 39.600 38.000 -0.066 0.000 1.341 116 I HN 0.491 nan 8.210 nan 0.000 0.455 117 L N 6.325 127.507 121.223 -0.068 0.000 2.389 117 L HA 0.261 4.597 4.340 -0.006 0.000 0.265 117 L C 0.122 176.903 176.870 -0.149 0.000 1.167 117 L CA -0.381 54.393 54.840 -0.111 0.000 1.045 117 L CB -0.503 41.541 42.059 -0.026 0.000 1.351 117 L HN 0.501 nan 8.230 nan 0.000 0.419 118 E N 3.247 123.257 120.200 -0.316 0.000 2.290 118 E HA 0.166 4.513 4.350 -0.006 0.000 0.277 118 E C -0.251 176.279 176.600 -0.116 0.000 1.035 118 E CA -0.133 56.116 56.400 -0.253 0.000 0.873 118 E CB 1.292 30.709 29.700 -0.471 0.000 1.029 118 E HN 0.372 nan 8.360 nan 0.000 0.419 119 K N 2.991 123.378 120.400 -0.020 0.000 2.270 119 K HA 0.429 4.745 4.320 -0.006 0.000 0.276 119 K C 0.472 177.119 176.600 0.078 0.000 1.023 119 K CA -0.155 56.150 56.287 0.029 0.000 0.955 119 K CB 0.648 33.163 32.500 0.024 0.000 0.975 119 K HN 0.472 nan 8.250 nan 0.000 0.471 120 I N -2.348 118.283 120.570 0.103 0.000 3.095 120 I HA 0.385 4.551 4.170 -0.006 0.000 0.310 120 I C -0.815 175.349 176.117 0.080 0.000 1.196 120 I CA -1.468 59.904 61.300 0.120 0.000 0.985 120 I CB 1.821 39.935 38.000 0.191 0.000 1.250 120 I HN 0.098 nan 8.210 nan 0.000 0.446 121 V N 3.089 123.040 119.914 0.062 0.000 2.408 121 V HA 0.177 4.294 4.120 -0.006 0.000 0.267 121 V C -0.013 176.107 176.094 0.043 0.000 1.047 121 V CA 0.058 62.385 62.300 0.045 0.000 0.937 121 V CB 0.494 32.336 31.823 0.032 0.000 0.999 121 V HN 0.968 nan 8.190 nan 0.000 0.472 122 D N 1.948 122.374 120.400 0.043 0.000 2.433 122 D HA 0.008 4.645 4.640 -0.006 0.000 0.211 122 D C 0.521 176.837 176.300 0.027 0.000 1.114 122 D CA 0.009 54.032 54.000 0.038 0.000 0.837 122 D CB 0.240 41.071 40.800 0.053 0.000 0.984 122 D HN 0.607 nan 8.370 nan 0.000 0.505 123 D N 0.433 120.848 120.400 0.025 0.000 2.772 123 D HA 0.319 4.956 4.640 -0.006 0.000 0.272 123 D C -0.037 176.273 176.300 0.015 0.000 1.314 123 D CA -0.808 53.203 54.000 0.019 0.000 0.835 123 D CB -0.218 40.594 40.800 0.020 0.000 1.080 123 D HN 0.186 nan 8.370 nan 0.000 0.482 124 A N 1.229 124.057 122.820 0.014 0.000 2.409 124 A HA 0.383 4.700 4.320 -0.006 0.000 0.262 124 A C 0.548 178.137 177.584 0.008 0.000 1.113 124 A CA -0.551 51.493 52.037 0.011 0.000 0.790 124 A CB 0.184 19.190 19.000 0.011 0.000 1.046 124 A HN 0.382 nan 8.150 nan 0.000 0.496 125 Q N 1.981 121.786 119.800 0.007 0.000 2.286 125 Q HA 0.566 4.903 4.340 -0.006 0.000 0.257 125 Q C -1.019 174.983 176.000 0.004 0.000 0.941 125 Q CA -0.269 55.537 55.803 0.006 0.000 0.912 125 Q CB 0.961 29.702 28.738 0.006 0.000 1.192 125 Q HN 0.581 nan 8.270 nan 0.000 0.410 126 I N 2.816 123.388 120.570 0.003 0.000 2.416 126 I HA 0.122 4.289 4.170 -0.006 0.000 0.288 126 I C -0.708 175.410 176.117 0.002 0.000 1.051 126 I CA -0.493 60.808 61.300 0.002 0.000 1.375 126 I CB 1.165 39.165 38.000 0.000 0.000 1.407 126 I HN 0.462 nan 8.210 nan 0.000 0.516 127 V N 7.615 127.531 119.914 0.002 0.000 2.409 127 V HA 0.282 4.398 4.120 -0.006 0.000 0.291 127 V C -0.009 176.085 176.094 0.001 0.000 1.020 127 V CA -0.816 61.485 62.300 0.002 0.000 0.848 127 V CB 1.733 33.558 31.823 0.002 0.000 0.990 127 V HN 0.333 nan 8.190 nan 0.000 0.430 128 V N 6.582 126.496 119.914 0.001 0.000 2.455 128 V HA 0.377 4.494 4.120 -0.006 0.000 0.273 128 V C 0.219 176.313 176.094 0.000 0.000 1.045 128 V CA -0.027 62.273 62.300 0.000 0.000 0.976 128 V CB 1.339 33.162 31.823 -0.000 0.000 0.993 128 V HN 0.752 nan 8.190 nan 0.000 0.475 129 V N 1.679 121.593 119.914 0.000 0.000 3.046 129 V HA 0.637 4.754 4.120 -0.006 0.000 0.316 129 V C 0.475 176.569 176.094 0.000 0.000 1.104 129 V CA -0.680 61.620 62.300 0.000 0.000 1.006 129 V CB 2.111 33.935 31.823 0.001 0.000 1.058 129 V HN 0.559 nan 8.190 nan 0.000 0.440 130 D N 0.859 121.259 120.400 0.000 0.000 2.234 130 D HA 0.126 4.762 4.640 -0.006 0.000 0.205 130 D C 0.869 177.169 176.300 -0.000 0.000 0.962 130 D CA 1.715 55.715 54.000 -0.000 0.000 0.855 130 D CB 0.634 41.434 40.800 -0.000 0.000 0.951 130 D HN 0.726 nan 8.370 nan 0.000 0.500 131 S N -0.878 114.822 115.700 0.000 0.000 2.533 131 S HA 0.362 4.828 4.470 -0.006 0.000 0.271 131 S C 0.032 174.632 174.600 0.000 0.000 1.143 131 S CA -0.708 57.492 58.200 0.000 0.000 0.891 131 S CB 0.789 63.989 63.200 0.000 0.000 1.105 131 S HN -0.033 nan 8.310 nan 0.000 0.468 132 L N 2.287 123.510 121.223 0.000 0.000 2.554 132 L HA 0.362 4.699 4.340 -0.006 0.000 0.225 132 L C 1.495 178.366 176.870 0.001 0.000 1.104 132 L CA 0.034 54.875 54.840 0.001 0.000 0.866 132 L CB -0.216 41.843 42.059 0.001 0.000 1.047 132 L HN 0.737 nan 8.230 nan 0.000 0.468 133 E N 0.000 120.200 120.200 0.000 0.000 2.725 133 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 133 E CA 0.000 56.400 56.400 0.001 0.000 0.976 133 E CB 0.000 29.700 29.700 0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440