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 1ch4_1_C DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLRVDP DATA SEQUENCE VNFKLLSHCL LVTLAAHLPA EFTPAVHASL DKVLASVSTV LTSKYR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.337 62.300 0.062 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N 4.150 123.221 119.070 0.002 0.000 2.535 2 H HA 0.649 5.121 4.556 -0.140 0.000 0.232 2 H C -0.594 174.733 175.328 -0.002 0.000 1.405 2 H CA -0.331 55.715 56.048 -0.002 0.000 1.224 2 H CB 1.074 30.835 29.762 -0.002 0.000 1.763 2 H HN 0.591 nan 8.280 nan 0.000 0.529 3 L N 2.207 123.461 121.223 0.051 0.000 2.313 3 L HA 0.201 4.458 4.340 -0.139 0.000 0.282 3 L C 0.857 177.741 176.870 0.022 0.000 1.092 3 L CA -0.131 54.730 54.840 0.034 0.000 0.831 3 L CB 0.609 42.677 42.059 0.015 0.000 1.159 3 L HN 0.471 nan 8.230 nan 0.000 0.442 4 T N 1.602 116.171 114.554 0.026 0.000 2.868 4 T HA 0.272 4.538 4.350 -0.139 0.000 0.292 4 T C -1.720 172.986 174.700 0.010 0.000 1.028 4 T CA -1.508 60.602 62.100 0.017 0.000 1.059 4 T CB 0.711 69.590 68.868 0.018 0.000 0.991 4 T HN 0.402 nan 8.240 nan 0.000 0.531 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 1.339 178.645 177.300 0.009 0.000 1.162 5 P CA 1.415 64.517 63.100 0.004 0.000 0.901 5 P CB 0.024 31.725 31.700 0.002 0.000 0.793 6 E N -0.482 119.724 120.200 0.011 0.000 2.058 6 E HA -0.197 4.070 4.350 -0.139 0.000 0.194 6 E C 1.982 178.594 176.600 0.020 0.000 0.997 6 E CA 1.329 57.738 56.400 0.015 0.000 0.801 6 E CB -0.768 28.939 29.700 0.012 0.000 0.746 6 E HN 0.436 nan 8.360 nan 0.000 0.450 7 E N 0.550 120.762 120.200 0.019 0.000 2.031 7 E HA -0.227 4.039 4.350 -0.139 0.000 0.193 7 E C 2.089 178.708 176.600 0.030 0.000 0.994 7 E CA 1.246 57.661 56.400 0.025 0.000 0.800 7 E CB -0.145 29.570 29.700 0.025 0.000 0.752 7 E HN 0.130 nan 8.360 nan 0.000 0.447 8 K N 0.993 121.406 120.400 0.021 0.000 2.063 8 K HA -0.168 4.069 4.320 -0.139 0.000 0.208 8 K C 2.270 178.886 176.600 0.026 0.000 1.048 8 K CA 1.876 58.172 56.287 0.015 0.000 0.928 8 K CB -0.074 32.425 32.500 -0.001 0.000 0.713 8 K HN 0.111 nan 8.250 nan 0.000 0.442 9 S N -0.118 115.598 115.700 0.027 0.000 2.428 9 S HA 0.023 4.410 4.470 -0.139 0.000 0.230 9 S C 2.127 176.759 174.600 0.054 0.000 1.014 9 S CA 0.586 58.807 58.200 0.035 0.000 0.957 9 S CB -0.017 63.198 63.200 0.025 0.000 0.784 9 S HN 0.405 nan 8.310 nan 0.000 0.499 10 A N 1.315 124.168 122.820 0.055 0.000 1.968 10 A HA 0.207 4.443 4.320 -0.139 0.000 0.217 10 A C 2.297 179.946 177.584 0.107 0.000 1.169 10 A CA 1.152 53.231 52.037 0.070 0.000 0.638 10 A CB -0.783 18.249 19.000 0.053 0.000 0.812 10 A HN 0.403 nan 8.150 nan 0.000 0.446 11 V N -0.743 119.235 119.914 0.107 0.000 2.283 11 V HA -0.188 3.849 4.120 -0.139 0.000 0.243 11 V C 2.719 178.928 176.094 0.192 0.000 1.039 11 V CA 2.421 64.814 62.300 0.155 0.000 1.016 11 V CB -1.117 30.767 31.823 0.102 0.000 0.650 11 V HN 0.552 nan 8.190 nan 0.000 0.449 12 T N 0.500 115.130 114.554 0.128 0.000 2.653 12 T HA -0.293 3.974 4.350 -0.139 0.000 0.268 12 T C 1.954 176.759 174.700 0.174 0.000 1.035 12 T CA 2.033 64.216 62.100 0.138 0.000 1.154 12 T CB -0.445 68.465 68.868 0.070 0.000 0.862 12 T HN 0.579 nan 8.240 nan 0.000 0.441 13 A N 0.658 123.560 122.820 0.138 0.000 1.898 13 A HA 0.068 4.305 4.320 -0.139 0.000 0.216 13 A C 2.280 179.956 177.584 0.154 0.000 1.181 13 A CA 1.400 53.511 52.037 0.124 0.000 0.620 13 A CB -0.727 18.328 19.000 0.091 0.000 0.819 13 A HN 0.513 nan 8.150 nan 0.000 0.442 14 L N -1.676 119.666 121.223 0.199 0.000 2.093 14 L HA -0.090 4.167 4.340 -0.139 0.000 0.208 14 L C 2.329 179.335 176.870 0.225 0.000 1.085 14 L CA 1.374 56.339 54.840 0.209 0.000 0.755 14 L CB -0.292 41.928 42.059 0.269 0.000 0.904 14 L HN 0.676 nan 8.230 nan 0.000 0.435 15 W N 0.700 122.066 121.300 0.109 0.000 2.374 15 W HA -0.141 4.417 4.660 -0.170 0.000 0.288 15 W C 1.928 178.495 176.519 0.080 0.000 1.218 15 W CA 1.206 58.619 57.345 0.113 0.000 1.245 15 W CB -0.234 29.303 29.460 0.128 0.000 1.126 15 W HN 0.416 nan 8.180 nan 0.000 0.545 16 G N 0.432 109.314 108.800 0.136 0.000 2.535 16 G HA2 -0.251 3.626 3.960 -0.139 0.000 0.218 16 G HA3 -0.251 3.626 3.960 -0.139 0.000 0.218 16 G C 1.385 176.256 174.900 -0.048 0.000 1.122 16 G CA 0.522 45.644 45.100 0.037 0.000 0.769 16 G HN 0.261 nan 8.290 nan 0.000 0.549 17 K N -0.155 120.203 120.400 -0.070 0.000 2.358 17 K HA 0.225 4.461 4.320 -0.139 0.000 0.197 17 K C 0.014 176.516 176.600 -0.163 0.000 1.025 17 K CA -0.273 55.968 56.287 -0.077 0.000 1.104 17 K CB 1.213 33.698 32.500 -0.025 0.000 0.855 17 K HN 0.110 nan 8.250 nan 0.000 0.531 18 V N 3.022 122.746 119.914 -0.317 0.000 2.530 18 V HA 0.010 4.046 4.120 -0.139 0.000 0.282 18 V C 0.234 176.122 176.094 -0.343 0.000 1.048 18 V CA -0.693 61.340 62.300 -0.445 0.000 0.997 18 V CB 0.886 32.136 31.823 -0.955 0.000 0.987 18 V HN 0.246 nan 8.190 nan 0.000 0.477 19 N N 4.813 123.349 118.700 -0.274 0.000 2.521 19 N HA 0.101 4.757 4.740 -0.139 0.000 0.236 19 N C 0.757 176.131 175.510 -0.226 0.000 1.067 19 N CA 0.049 52.978 53.050 -0.203 0.000 0.939 19 N CB 1.490 39.885 38.487 -0.153 0.000 1.201 19 N HN 0.400 nan 8.380 nan 0.000 0.511 20 V N 3.675 123.477 119.914 -0.187 0.000 2.380 20 V HA -0.287 3.749 4.120 -0.139 0.000 0.251 20 V C 1.250 177.283 176.094 -0.102 0.000 1.063 20 V CA 2.077 64.298 62.300 -0.132 0.000 1.055 20 V CB -0.343 31.449 31.823 -0.053 0.000 0.657 20 V HN 0.633 nan 8.190 nan 0.000 0.455 21 D N -0.746 119.600 120.400 -0.089 0.000 2.078 21 D HA -0.210 4.347 4.640 -0.139 0.000 0.193 21 D C 2.234 178.477 176.300 -0.096 0.000 0.990 21 D CA 1.666 55.623 54.000 -0.071 0.000 0.827 21 D CB -0.141 40.626 40.800 -0.056 0.000 0.975 21 D HN 0.545 nan 8.370 nan 0.000 0.451 22 E N 0.012 120.134 120.200 -0.129 0.000 2.072 22 E HA -0.145 4.121 4.350 -0.139 0.000 0.191 22 E C 1.892 178.342 176.600 -0.250 0.000 0.985 22 E CA 0.776 57.081 56.400 -0.157 0.000 0.801 22 E CB 0.189 29.794 29.700 -0.158 0.000 0.750 22 E HN 0.064 nan 8.360 nan 0.000 0.452 23 V N 0.022 119.738 119.914 -0.330 0.000 2.446 23 V HA -0.047 3.989 4.120 -0.139 0.000 0.244 23 V C 2.299 178.280 176.094 -0.189 0.000 1.039 23 V CA 1.566 63.650 62.300 -0.360 0.000 1.045 23 V CB -0.331 31.241 31.823 -0.418 0.000 0.681 23 V HN 0.481 nan 8.190 nan 0.000 0.459 24 G N 0.188 108.911 108.800 -0.128 0.000 2.442 24 G HA2 -0.162 3.715 3.960 -0.139 0.000 0.219 24 G HA3 -0.162 3.715 3.960 -0.139 0.000 0.219 24 G C 1.576 176.429 174.900 -0.078 0.000 1.141 24 G CA 1.025 46.079 45.100 -0.077 0.000 0.763 24 G HN 0.574 nan 8.290 nan 0.000 0.554 25 G N 0.164 108.917 108.800 -0.078 0.000 2.394 25 G HA2 -0.095 3.782 3.960 -0.139 0.000 0.215 25 G HA3 -0.095 3.782 3.960 -0.139 0.000 0.215 25 G C 1.514 176.375 174.900 -0.066 0.000 1.165 25 G CA 1.026 46.088 45.100 -0.063 0.000 0.784 25 G HN 0.514 nan 8.290 nan 0.000 0.535 26 E N 0.474 120.632 120.200 -0.069 0.000 2.072 26 E HA -0.024 4.243 4.350 -0.139 0.000 0.191 26 E C 2.757 179.315 176.600 -0.069 0.000 0.985 26 E CA 0.896 57.264 56.400 -0.053 0.000 0.801 26 E CB -0.194 29.497 29.700 -0.014 0.000 0.750 26 E HN 0.307 nan 8.360 nan 0.000 0.452 27 A N 1.286 124.058 122.820 -0.081 0.000 1.851 27 A HA -0.207 4.030 4.320 -0.139 0.000 0.216 27 A C 2.166 179.698 177.584 -0.086 0.000 1.195 27 A CA 1.558 53.545 52.037 -0.084 0.000 0.622 27 A CB -0.862 18.088 19.000 -0.085 0.000 0.831 27 A HN 0.389 nan 8.150 nan 0.000 0.444 28 L N 0.072 121.240 121.223 -0.092 0.000 2.131 28 L HA -0.002 4.255 4.340 -0.139 0.000 0.210 28 L C 2.366 179.160 176.870 -0.126 0.000 1.092 28 L CA 2.154 56.922 54.840 -0.119 0.000 0.759 28 L CB -0.956 41.021 42.059 -0.136 0.000 0.903 28 L HN 0.327 nan 8.230 nan 0.000 0.435 29 G N -0.835 107.905 108.800 -0.099 0.000 2.421 29 G HA2 -0.252 3.625 3.960 -0.139 0.000 0.216 29 G HA3 -0.252 3.625 3.960 -0.139 0.000 0.216 29 G C 1.746 176.585 174.900 -0.102 0.000 1.171 29 G CA 0.673 45.719 45.100 -0.090 0.000 0.775 29 G HN 0.378 nan 8.290 nan 0.000 0.543 30 R N -0.580 119.857 120.500 -0.105 0.000 2.120 30 R HA 0.009 4.265 4.340 -0.139 0.000 0.234 30 R C 2.451 178.663 176.300 -0.146 0.000 1.123 30 R CA 0.904 56.924 56.100 -0.134 0.000 0.975 30 R CB -0.440 29.779 30.300 -0.135 0.000 0.866 30 R HN 0.369 nan 8.270 nan 0.000 0.446 31 L N 0.679 121.847 121.223 -0.092 0.000 2.012 31 L HA -0.179 4.078 4.340 -0.139 0.000 0.210 31 L C 1.831 178.652 176.870 -0.082 0.000 1.073 31 L CA 1.729 56.556 54.840 -0.021 0.000 0.748 31 L CB -0.361 41.685 42.059 -0.021 0.000 0.891 31 L HN 0.061 nan 8.230 nan 0.000 0.431 32 L N -1.459 119.700 121.223 -0.107 0.000 2.093 32 L HA -0.105 4.151 4.340 -0.139 0.000 0.208 32 L C 2.404 179.192 176.870 -0.137 0.000 1.085 32 L CA 1.252 56.030 54.840 -0.104 0.000 0.755 32 L CB -0.850 41.152 42.059 -0.095 0.000 0.904 32 L HN 0.093 nan 8.230 nan 0.000 0.435 33 V N -1.730 118.093 119.914 -0.152 0.000 2.379 33 V HA -0.167 3.869 4.120 -0.139 0.000 0.245 33 V C 2.271 178.217 176.094 -0.247 0.000 1.044 33 V CA 1.199 63.403 62.300 -0.160 0.000 1.036 33 V CB -0.073 31.668 31.823 -0.136 0.000 0.664 33 V HN 0.204 nan 8.190 nan 0.000 0.453 34 V N -1.841 117.847 119.914 -0.376 0.000 2.535 34 V HA -0.027 4.010 4.120 -0.139 0.000 0.246 34 V C 0.600 176.178 176.094 -0.860 0.000 1.045 34 V CA 1.016 62.935 62.300 -0.634 0.000 1.058 34 V CB -0.392 30.920 31.823 -0.852 0.000 0.689 34 V HN 0.556 nan 8.190 nan 0.000 0.461 35 Y N -0.170 119.833 120.300 -0.495 0.000 2.805 35 Y HA 0.403 4.864 4.550 -0.149 0.000 0.339 35 Y C -1.997 173.291 175.900 -1.021 0.000 1.012 35 Y CA -2.906 54.541 58.100 -1.087 0.000 1.262 35 Y CB 0.698 38.523 38.460 -1.059 0.000 1.100 35 Y HN 0.172 nan 8.280 nan 0.000 0.559 36 P HA -0.135 nan 4.420 nan 0.000 0.221 36 P C 1.213 178.494 177.300 -0.032 0.000 1.150 36 P CA 1.335 64.332 63.100 -0.172 0.000 0.800 36 P CB -0.015 31.671 31.700 -0.024 0.000 0.787 37 W N 0.381 121.742 121.300 0.102 0.000 2.387 37 W HA -0.168 4.414 4.660 -0.130 0.000 0.272 37 W C 1.525 178.107 176.519 0.104 0.000 1.224 37 W CA 1.631 59.020 57.345 0.073 0.000 1.210 37 W CB -2.691 26.811 29.460 0.069 0.000 1.125 37 W HN -0.048 nan 8.180 nan 0.000 0.572 38 T N -1.713 112.861 114.554 0.034 0.000 2.962 38 T HA -0.165 4.102 4.350 -0.139 0.000 0.270 38 T C 1.549 176.441 174.700 0.320 0.000 1.088 38 T CA 1.439 63.707 62.100 0.280 0.000 1.127 38 T CB -0.594 68.360 68.868 0.143 0.000 0.883 38 T HN 0.455 nan 8.240 nan 0.000 0.493 39 Q N 1.233 121.127 119.800 0.157 0.000 2.234 39 Q HA -0.157 4.100 4.340 -0.139 0.000 0.206 39 Q C 2.589 178.629 176.000 0.067 0.000 0.980 39 Q CA 1.480 57.365 55.803 0.137 0.000 0.869 39 Q CB -0.359 28.415 28.738 0.060 0.000 0.912 39 Q HN 0.761 nan 8.270 nan 0.000 0.436 40 R N -0.170 120.310 120.500 -0.034 0.000 2.159 40 R HA -0.144 4.113 4.340 -0.139 0.000 0.237 40 R C 1.350 177.446 176.300 -0.339 0.000 1.131 40 R CA 1.502 57.480 56.100 -0.203 0.000 0.982 40 R CB -0.528 29.587 30.300 -0.308 0.000 0.868 40 R HN 0.191 nan 8.270 nan 0.000 0.453 41 F N 0.145 119.970 119.950 -0.208 0.000 2.558 41 F HA 0.122 4.581 4.527 -0.114 0.000 0.298 41 F C 0.739 176.078 175.800 -0.769 0.000 1.119 41 F CA 0.611 58.297 58.000 -0.524 0.000 1.451 41 F CB 0.163 38.669 39.000 -0.823 0.000 1.091 41 F HN -0.100 nan 8.300 nan 0.000 0.563 42 F N -0.736 119.101 119.950 -0.188 0.000 2.850 42 F HA 0.238 4.664 4.527 -0.167 0.000 0.329 42 F C 1.397 176.970 175.800 -0.377 0.000 1.182 42 F CA -0.654 56.995 58.000 -0.585 0.000 1.270 42 F CB -0.572 37.841 39.000 -0.978 0.000 0.979 42 F HN -0.102 nan 8.300 nan 0.000 0.506 43 E N 0.478 120.642 120.200 -0.060 0.000 2.118 43 E HA -0.197 4.070 4.350 -0.139 0.000 0.195 43 E C 2.085 178.728 176.600 0.072 0.000 0.992 43 E CA 1.723 58.126 56.400 0.005 0.000 0.804 43 E CB 0.011 29.698 29.700 -0.021 0.000 0.741 43 E HN 0.410 nan 8.360 nan 0.000 0.458 44 S N 0.925 116.675 115.700 0.084 0.000 2.400 44 S HA -0.214 4.172 4.470 -0.139 0.000 0.234 44 S C 1.573 176.381 174.600 0.347 0.000 1.049 44 S CA 1.214 59.528 58.200 0.190 0.000 1.039 44 S CB -0.520 62.803 63.200 0.204 0.000 0.856 44 S HN 0.192 nan 8.310 nan 0.000 0.465 45 F N 2.698 122.695 119.950 0.079 0.000 2.699 45 F HA 0.309 4.724 4.527 -0.185 0.000 0.298 45 F C 2.101 177.924 175.800 0.037 0.000 1.154 45 F CA -0.252 57.784 58.000 0.060 0.000 1.457 45 F CB -1.445 37.599 39.000 0.074 0.000 1.106 45 F HN 0.483 nan 8.300 nan 0.000 0.585 46 G N -0.001 108.927 108.800 0.213 0.000 2.554 46 G HA2 -0.282 3.595 3.960 -0.139 0.000 0.253 46 G HA3 -0.282 3.595 3.960 -0.139 0.000 0.253 46 G C -0.611 174.350 174.900 0.101 0.000 1.172 46 G CA -0.105 45.067 45.100 0.121 0.000 0.950 46 G HN 0.245 nan 8.290 nan 0.000 0.557 47 D N 1.434 121.879 120.400 0.075 0.000 2.317 47 D HA 0.570 5.126 4.640 -0.139 0.000 0.252 47 D C 1.103 177.436 176.300 0.055 0.000 1.174 47 D CA -0.061 53.971 54.000 0.053 0.000 0.866 47 D CB 0.456 41.276 40.800 0.033 0.000 1.127 47 D HN 0.452 nan 8.370 nan 0.000 0.467 48 L N 2.769 124.019 121.223 0.046 0.000 3.333 48 L HA 0.084 4.341 4.340 -0.139 0.000 0.299 48 L C 1.607 178.486 176.870 0.015 0.000 1.256 48 L CA -0.132 54.729 54.840 0.035 0.000 1.037 48 L CB 0.325 42.410 42.059 0.044 0.000 1.423 48 L HN 0.314 nan 8.230 nan 0.000 0.605 49 S N -1.405 114.302 115.700 0.013 0.000 2.461 49 S HA -0.010 4.377 4.470 -0.139 0.000 0.228 49 S C 1.042 175.640 174.600 -0.004 0.000 1.005 49 S CA 0.567 58.770 58.200 0.006 0.000 0.942 49 S CB -0.423 62.782 63.200 0.008 0.000 0.776 49 S HN 0.482 nan 8.310 nan 0.000 0.514 50 T N -2.488 112.062 114.554 -0.007 0.000 2.907 50 T HA 0.571 4.838 4.350 -0.139 0.000 0.292 50 T C -2.687 172.000 174.700 -0.022 0.000 1.043 50 T CA -2.049 60.043 62.100 -0.014 0.000 1.003 50 T CB 1.748 70.609 68.868 -0.011 0.000 1.084 50 T HN -0.257 nan 8.240 nan 0.000 0.483 51 P HA -0.130 nan 4.420 nan 0.000 0.217 51 P C 1.004 178.285 177.300 -0.032 0.000 1.151 51 P CA 1.252 64.328 63.100 -0.040 0.000 0.849 51 P CB 0.062 31.734 31.700 -0.046 0.000 0.787 52 D N -1.024 119.361 120.400 -0.024 0.000 2.183 52 D HA -0.057 4.500 4.640 -0.139 0.000 0.203 52 D C 1.927 178.218 176.300 -0.014 0.000 0.969 52 D CA 1.173 55.161 54.000 -0.020 0.000 0.842 52 D CB -0.298 40.492 40.800 -0.017 0.000 0.957 52 D HN 0.120 nan 8.370 nan 0.000 0.484 53 A N 1.438 124.252 122.820 -0.010 0.000 1.877 53 A HA -0.131 4.105 4.320 -0.139 0.000 0.216 53 A C 2.478 180.064 177.584 0.003 0.000 1.186 53 A CA 1.774 53.810 52.037 -0.001 0.000 0.620 53 A CB -0.822 18.180 19.000 0.004 0.000 0.822 53 A HN 0.226 nan 8.150 nan 0.000 0.443 54 V N -2.004 117.908 119.914 -0.004 0.000 2.591 54 V HA -0.128 3.909 4.120 -0.139 0.000 0.249 54 V C 2.122 178.210 176.094 -0.010 0.000 1.053 54 V CA 1.918 64.218 62.300 0.001 0.000 1.068 54 V CB -0.579 31.234 31.823 -0.017 0.000 0.689 54 V HN 0.394 nan 8.190 nan 0.000 0.462 55 M N 1.547 121.133 119.600 -0.022 0.000 2.132 55 M HA 0.066 4.463 4.480 -0.139 0.000 0.263 55 M C 2.287 178.574 176.300 -0.023 0.000 1.065 55 M CA 1.997 57.280 55.300 -0.027 0.000 1.122 55 M CB -1.902 30.679 32.600 -0.031 0.000 1.365 55 M HN 0.561 nan 8.290 nan 0.000 0.411 56 G N -0.054 108.735 108.800 -0.018 0.000 2.683 56 G HA2 -0.106 3.771 3.960 -0.139 0.000 0.213 56 G HA3 -0.106 3.771 3.960 -0.139 0.000 0.213 56 G C 0.768 175.656 174.900 -0.019 0.000 1.142 56 G CA -0.222 44.867 45.100 -0.019 0.000 0.793 56 G HN 0.429 nan 8.290 nan 0.000 0.534 57 N N 1.342 120.036 118.700 -0.011 0.000 2.359 57 N HA 0.028 4.685 4.740 -0.139 0.000 0.261 57 N C -1.637 173.848 175.510 -0.042 0.000 1.267 57 N CA -0.872 52.171 53.050 -0.011 0.000 0.864 57 N CB 1.834 40.336 38.487 0.025 0.000 1.063 57 N HN -0.037 nan 8.380 nan 0.000 0.474 58 P HA 0.076 nan 4.420 nan 0.000 0.230 58 P C 0.756 177.964 177.300 -0.152 0.000 1.168 58 P CA 0.876 63.925 63.100 -0.085 0.000 0.793 58 P CB 0.442 32.099 31.700 -0.071 0.000 0.851 59 K N -0.447 119.801 120.400 -0.254 0.000 2.062 59 K HA -0.042 4.195 4.320 -0.139 0.000 0.205 59 K C 1.897 178.178 176.600 -0.532 0.000 1.051 59 K CA 0.870 56.815 56.287 -0.570 0.000 0.941 59 K CB -0.971 30.941 32.500 -0.981 0.000 0.719 59 K HN -0.140 nan 8.250 nan 0.000 0.440 60 V N 1.841 121.633 119.914 -0.203 0.000 2.231 60 V HA -0.365 3.672 4.120 -0.139 0.000 0.248 60 V C 2.001 178.091 176.094 -0.008 0.000 1.054 60 V CA 1.926 64.251 62.300 0.041 0.000 1.015 60 V CB -0.389 31.465 31.823 0.051 0.000 0.638 60 V HN 0.325 nan 8.190 nan 0.000 0.444 61 K N -0.091 120.282 120.400 -0.044 0.000 2.103 61 K HA -0.177 4.060 4.320 -0.139 0.000 0.207 61 K C 2.271 178.854 176.600 -0.028 0.000 1.048 61 K CA 1.527 57.791 56.287 -0.038 0.000 0.930 61 K CB -0.440 32.034 32.500 -0.044 0.000 0.716 61 K HN 0.512 nan 8.250 nan 0.000 0.444 62 A N 0.924 123.717 122.820 -0.045 0.000 1.898 62 A HA -0.211 4.026 4.320 -0.139 0.000 0.216 62 A C 1.966 179.587 177.584 0.061 0.000 1.181 62 A CA 1.692 53.720 52.037 -0.015 0.000 0.620 62 A CB -0.691 18.276 19.000 -0.055 0.000 0.819 62 A HN 0.307 nan 8.150 nan 0.000 0.442 63 H N -0.172 118.875 119.070 -0.038 0.000 2.389 63 H HA -0.000 4.607 4.556 0.085 0.000 0.299 63 H C 2.212 177.585 175.328 0.075 0.000 1.081 63 H CA 1.389 57.481 56.048 0.074 0.000 1.345 63 H CB -0.672 29.222 29.762 0.221 0.000 1.393 63 H HN 0.347 nan 8.280 nan 0.000 0.520 64 G N 0.298 109.092 108.800 -0.009 0.000 2.440 64 G HA2 -0.348 3.528 3.960 -0.139 0.000 0.218 64 G HA3 -0.348 3.528 3.960 -0.139 0.000 0.218 64 G C 1.772 176.639 174.900 -0.055 0.000 1.154 64 G CA 0.981 46.040 45.100 -0.068 0.000 0.767 64 G HN 0.453 nan 8.290 nan 0.000 0.552 65 K N 0.162 120.548 120.400 -0.023 0.000 2.097 65 K HA -0.045 4.192 4.320 -0.139 0.000 0.205 65 K C 2.475 179.091 176.600 0.026 0.000 1.050 65 K CA 1.227 57.516 56.287 0.003 0.000 0.938 65 K CB -0.054 32.449 32.500 0.004 0.000 0.718 65 K HN 0.111 nan 8.250 nan 0.000 0.442 66 K N 0.146 120.552 120.400 0.011 0.000 2.057 66 K HA -0.067 4.169 4.320 -0.139 0.000 0.206 66 K C 1.848 178.465 176.600 0.027 0.000 1.050 66 K CA 1.177 57.487 56.287 0.038 0.000 0.935 66 K CB -0.228 32.323 32.500 0.084 0.000 0.715 66 K HN -0.046 nan 8.250 nan 0.000 0.439 67 V N 1.175 121.039 119.914 -0.082 0.000 2.287 67 V HA -0.245 3.792 4.120 -0.139 0.000 0.248 67 V C 2.154 178.321 176.094 0.122 0.000 1.053 67 V CA 1.660 63.950 62.300 -0.018 0.000 1.027 67 V CB -0.476 31.284 31.823 -0.105 0.000 0.646 67 V HN 0.267 nan 8.190 nan 0.000 0.447 68 L N 0.270 121.574 121.223 0.135 0.000 2.093 68 L HA -0.072 4.185 4.340 -0.139 0.000 0.208 68 L C 2.674 179.759 176.870 0.358 0.000 1.085 68 L CA 1.728 56.745 54.840 0.295 0.000 0.755 68 L CB -1.299 40.905 42.059 0.243 0.000 0.904 68 L HN 0.505 nan 8.230 nan 0.000 0.435 69 G N -0.131 108.807 108.800 0.231 0.000 2.440 69 G HA2 -0.275 3.601 3.960 -0.139 0.000 0.218 69 G HA3 -0.275 3.601 3.960 -0.139 0.000 0.218 69 G C 1.747 176.778 174.900 0.219 0.000 1.154 69 G CA 0.868 46.093 45.100 0.209 0.000 0.767 69 G HN 0.476 nan 8.290 nan 0.000 0.552 70 A N -0.015 122.948 122.820 0.238 0.000 1.969 70 A HA 0.146 4.383 4.320 -0.139 0.000 0.218 70 A C 2.131 179.961 177.584 0.410 0.000 1.169 70 A CA 1.356 53.573 52.037 0.300 0.000 0.635 70 A CB -0.449 18.760 19.000 0.348 0.000 0.810 70 A HN 0.367 nan 8.150 nan 0.000 0.445 71 F N 1.262 121.352 119.950 0.233 0.000 2.186 71 F HA -0.111 4.334 4.527 -0.136 0.000 0.299 71 F C 2.534 178.370 175.800 0.059 0.000 1.090 71 F CA 1.633 59.737 58.000 0.174 0.000 1.307 71 F CB -0.256 38.780 39.000 0.059 0.000 1.019 71 F HN 0.202 nan 8.300 nan 0.000 0.489 72 S N -0.134 115.642 115.700 0.126 0.000 2.370 72 S HA -0.253 4.134 4.470 -0.139 0.000 0.226 72 S C 1.713 176.274 174.600 -0.065 0.000 1.033 72 S CA 1.584 59.830 58.200 0.076 0.000 1.011 72 S CB -0.579 62.831 63.200 0.349 0.000 0.852 72 S HN 0.552 nan 8.310 nan 0.000 0.457 73 D N 1.163 121.549 120.400 -0.024 0.000 2.097 73 D HA -0.047 4.509 4.640 -0.139 0.000 0.197 73 D C 2.118 178.285 176.300 -0.222 0.000 0.984 73 D CA 1.472 55.423 54.000 -0.082 0.000 0.826 73 D CB -0.853 39.890 40.800 -0.095 0.000 0.973 73 D HN 0.338 nan 8.370 nan 0.000 0.460 74 G N 0.411 108.988 108.800 -0.372 0.000 2.440 74 G HA2 -0.243 3.633 3.960 -0.139 0.000 0.218 74 G HA3 -0.243 3.633 3.960 -0.139 0.000 0.218 74 G C 1.576 176.265 174.900 -0.350 0.000 1.154 74 G CA 0.864 45.651 45.100 -0.522 0.000 0.767 74 G HN 0.342 nan 8.290 nan 0.000 0.552 75 L N 1.330 122.254 121.223 -0.498 0.000 2.042 75 L HA 0.129 4.385 4.340 -0.139 0.000 0.210 75 L C 2.844 179.583 176.870 -0.219 0.000 1.076 75 L CA 1.763 56.329 54.840 -0.458 0.000 0.749 75 L CB -0.638 41.022 42.059 -0.666 0.000 0.893 75 L HN 0.243 nan 8.230 nan 0.000 0.432 76 A N -2.506 120.242 122.820 -0.121 0.000 2.265 76 A HA 0.010 4.247 4.320 -0.139 0.000 0.213 76 A C 0.081 177.541 177.584 -0.206 0.000 1.255 76 A CA 0.311 52.287 52.037 -0.101 0.000 0.862 76 A CB -1.013 17.956 19.000 -0.051 0.000 0.852 76 A HN 0.651 nan 8.150 nan 0.000 0.484 77 H N -2.088 116.865 119.070 -0.196 0.000 2.924 77 H HA 0.225 4.699 4.556 -0.137 0.000 0.229 77 H C 0.732 175.956 175.328 -0.173 0.000 1.345 77 H CA -0.612 55.327 56.048 -0.182 0.000 1.044 77 H CB 0.089 29.711 29.762 -0.233 0.000 2.221 77 H HN 0.196 nan 8.280 nan 0.000 0.574 78 L N 1.552 122.728 121.223 -0.078 0.000 2.079 78 L HA -0.173 4.084 4.340 -0.139 0.000 0.210 78 L C 2.055 178.888 176.870 -0.060 0.000 1.081 78 L CA 2.115 56.909 54.840 -0.077 0.000 0.752 78 L CB -0.229 41.780 42.059 -0.084 0.000 0.896 78 L HN 0.596 nan 8.230 nan 0.000 0.433 79 D N -2.398 117.963 120.400 -0.064 0.000 2.312 79 D HA -0.163 4.393 4.640 -0.139 0.000 0.211 79 D C 0.833 177.105 176.300 -0.047 0.000 0.964 79 D CA 0.636 54.600 54.000 -0.059 0.000 0.877 79 D CB -0.214 40.548 40.800 -0.065 0.000 0.924 79 D HN 0.313 nan 8.370 nan 0.000 0.515 80 N N 0.002 118.680 118.700 -0.036 0.000 2.571 80 N HA 0.145 4.801 4.740 -0.139 0.000 0.298 80 N C 1.102 176.580 175.510 -0.055 0.000 1.671 80 N CA -0.235 52.797 53.050 -0.031 0.000 0.900 80 N CB 0.066 38.548 38.487 -0.007 0.000 1.365 80 N HN 0.046 nan 8.380 nan 0.000 0.493 81 L N -0.305 120.889 121.223 -0.049 0.000 2.042 81 L HA -0.171 4.086 4.340 -0.139 0.000 0.210 81 L C 2.235 179.095 176.870 -0.016 0.000 1.076 81 L CA 1.125 55.936 54.840 -0.047 0.000 0.749 81 L CB -0.214 41.877 42.059 0.052 0.000 0.893 81 L HN 0.214 nan 8.230 nan 0.000 0.432 82 K N 0.638 121.036 120.400 -0.003 0.000 2.063 82 K HA -0.144 4.092 4.320 -0.139 0.000 0.208 82 K C 1.900 178.490 176.600 -0.017 0.000 1.048 82 K CA 1.774 58.065 56.287 0.006 0.000 0.928 82 K CB -0.820 31.677 32.500 -0.006 0.000 0.713 82 K HN 0.242 nan 8.250 nan 0.000 0.442 83 G N -0.944 107.827 108.800 -0.049 0.000 2.414 83 G HA2 -0.203 3.673 3.960 -0.139 0.000 0.215 83 G HA3 -0.203 3.673 3.960 -0.139 0.000 0.215 83 G C 1.526 176.352 174.900 -0.123 0.000 1.188 83 G CA 1.333 46.393 45.100 -0.065 0.000 0.783 83 G HN 0.409 nan 8.290 nan 0.000 0.537 84 T N 1.201 115.611 114.554 -0.241 0.000 2.708 84 T HA -0.072 4.195 4.350 -0.139 0.000 0.266 84 T C 1.668 176.133 174.700 -0.391 0.000 1.037 84 T CA 0.875 62.707 62.100 -0.447 0.000 1.146 84 T CB -0.291 68.118 68.868 -0.765 0.000 0.865 84 T HN 0.164 nan 8.240 nan 0.000 0.435 85 F N 1.305 121.198 119.950 -0.094 0.000 2.769 85 F HA 0.471 4.925 4.527 -0.122 0.000 0.304 85 F C 1.994 177.767 175.800 -0.046 0.000 1.158 85 F CA -1.118 56.843 58.000 -0.066 0.000 1.398 85 F CB -1.073 37.881 39.000 -0.077 0.000 1.094 85 F HN 0.113 nan 8.300 nan 0.000 0.553 86 A N -0.211 122.662 122.820 0.088 0.000 1.883 86 A HA -0.193 4.044 4.320 -0.139 0.000 0.217 86 A C 2.337 179.952 177.584 0.052 0.000 1.186 86 A CA 2.460 54.525 52.037 0.046 0.000 0.624 86 A CB -1.016 17.987 19.000 0.005 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.444 87 T N 0.033 114.622 114.554 0.059 0.000 2.942 87 T HA 0.080 4.347 4.350 -0.139 0.000 0.265 87 T C 1.718 176.479 174.700 0.100 0.000 1.062 87 T CA 0.951 63.087 62.100 0.058 0.000 1.139 87 T CB -0.237 68.658 68.868 0.045 0.000 0.883 87 T HN 0.328 nan 8.240 nan 0.000 0.468 88 L N 0.801 122.125 121.223 0.169 0.000 2.201 88 L HA -0.047 4.210 4.340 -0.139 0.000 0.212 88 L C 2.801 179.835 176.870 0.273 0.000 1.105 88 L CA 0.674 55.672 54.840 0.264 0.000 0.775 88 L CB -0.439 41.812 42.059 0.320 0.000 0.913 88 L HN 0.269 nan 8.230 nan 0.000 0.440 89 S N -0.133 115.642 115.700 0.125 0.000 2.368 89 S HA -0.204 4.182 4.470 -0.139 0.000 0.225 89 S C 1.804 176.408 174.600 0.007 0.000 1.030 89 S CA 1.467 59.684 58.200 0.030 0.000 0.999 89 S CB -0.027 63.155 63.200 -0.029 0.000 0.844 89 S HN 0.462 nan 8.310 nan 0.000 0.459 90 E N 0.286 120.492 120.200 0.010 0.000 2.072 90 E HA -0.130 4.136 4.350 -0.139 0.000 0.191 90 E C 2.065 178.656 176.600 -0.015 0.000 0.985 90 E CA 1.159 57.548 56.400 -0.018 0.000 0.801 90 E CB -0.263 29.433 29.700 -0.006 0.000 0.750 90 E HN 0.370 nan 8.360 nan 0.000 0.452 91 L N 0.753 121.978 121.223 0.003 0.000 1.994 91 L HA -0.201 4.056 4.340 -0.139 0.000 0.208 91 L C 1.968 178.760 176.870 -0.129 0.000 1.071 91 L CA 2.096 56.892 54.840 -0.072 0.000 0.745 91 L CB -0.525 41.464 42.059 -0.117 0.000 0.892 91 L HN 0.089 nan 8.230 nan 0.000 0.431 92 H N -1.901 117.194 119.070 0.042 0.000 2.357 92 H HA -0.089 4.369 4.556 -0.163 0.000 0.301 92 H C 2.282 177.634 175.328 0.039 0.000 1.082 92 H CA 1.973 58.073 56.048 0.086 0.000 1.342 92 H CB -0.549 29.371 29.762 0.262 0.000 1.389 92 H HN 0.408 nan 8.280 nan 0.000 0.511 93 C N 0.323 119.606 119.300 -0.028 0.000 2.508 93 C HA -0.073 4.304 4.460 -0.139 0.000 0.280 93 C C 2.252 177.188 174.990 -0.091 0.000 1.262 93 C CA 0.895 59.703 59.018 -0.351 0.000 1.706 93 C CB -0.250 26.973 27.740 -0.862 0.000 2.078 93 C HN 0.620 nan 8.230 nan 0.000 0.480 94 D N 0.336 120.695 120.400 -0.069 0.000 2.137 94 D HA -0.078 4.479 4.640 -0.139 0.000 0.202 94 D C 2.089 178.405 176.300 0.027 0.000 0.970 94 D CA 1.068 55.069 54.000 0.000 0.000 0.837 94 D CB -0.382 40.409 40.800 -0.015 0.000 0.981 94 D HN 0.518 nan 8.370 nan 0.000 0.475 95 K N 0.192 120.596 120.400 0.006 0.000 2.099 95 K HA 0.113 4.350 4.320 -0.139 0.000 0.203 95 K C 1.987 178.601 176.600 0.023 0.000 1.047 95 K CA 0.262 56.553 56.287 0.007 0.000 0.963 95 K CB 0.207 32.695 32.500 -0.019 0.000 0.759 95 K HN 0.010 nan 8.250 nan 0.000 0.451 96 L N 0.156 121.390 121.223 0.019 0.000 2.477 96 L HA 0.187 4.443 4.340 -0.139 0.000 0.220 96 L C 0.056 177.035 176.870 0.181 0.000 1.106 96 L CA -0.116 54.757 54.840 0.053 0.000 0.851 96 L CB 0.146 42.174 42.059 -0.052 0.000 0.994 96 L HN 0.124 nan 8.230 nan 0.000 0.462 97 R N 0.020 120.652 120.500 0.220 0.000 3.267 97 R HA -0.124 4.132 4.340 -0.139 0.000 0.254 97 R C -0.931 175.610 176.300 0.401 0.000 0.993 97 R CA 0.166 56.463 56.100 0.329 0.000 0.670 97 R CB -2.266 28.173 30.300 0.231 0.000 1.125 97 R HN 0.002 nan 8.270 nan 0.000 0.434 98 V N 1.281 121.392 119.914 0.327 0.000 2.461 98 V HA 0.099 4.135 4.120 -0.139 0.000 0.275 98 V C 0.729 176.971 176.094 0.248 0.000 1.047 98 V CA -0.421 61.917 62.300 0.064 0.000 0.955 98 V CB 1.401 33.052 31.823 -0.286 0.000 0.988 98 V HN 0.306 nan 8.190 nan 0.000 0.471 99 D N 7.263 127.779 120.400 0.194 0.000 2.533 99 D HA 0.059 4.616 4.640 -0.139 0.000 0.236 99 D C -1.435 174.982 176.300 0.195 0.000 1.137 99 D CA -0.399 53.687 54.000 0.142 0.000 0.867 99 D CB 0.827 41.708 40.800 0.136 0.000 1.170 99 D HN 0.343 nan 8.370 nan 0.000 0.474 100 P HA -0.227 nan 4.420 nan 0.000 0.218 100 P C 1.322 178.782 177.300 0.266 0.000 1.154 100 P CA 0.739 64.044 63.100 0.343 0.000 0.872 100 P CB 0.218 32.020 31.700 0.170 0.000 0.790 101 V N -0.113 119.883 119.914 0.137 0.000 2.490 101 V HA -0.231 3.806 4.120 -0.139 0.000 0.250 101 V C 2.020 178.157 176.094 0.072 0.000 1.061 101 V CA 1.828 64.185 62.300 0.095 0.000 1.064 101 V CB -1.173 30.689 31.823 0.065 0.000 0.670 101 V HN 0.188 nan 8.190 nan 0.000 0.461 102 N N -0.322 118.394 118.700 0.026 0.000 2.364 102 N HA -0.098 4.559 4.740 -0.139 0.000 0.183 102 N C 1.555 176.961 175.510 -0.174 0.000 1.022 102 N CA 1.224 54.215 53.050 -0.097 0.000 0.883 102 N CB -0.290 38.073 38.487 -0.206 0.000 0.965 102 N HN 0.478 nan 8.380 nan 0.000 0.438 103 F N 1.317 121.245 119.950 -0.037 0.000 2.293 103 F HA 0.045 4.485 4.527 -0.144 0.000 0.297 103 F C 2.364 178.140 175.800 -0.040 0.000 1.089 103 F CA 0.710 58.674 58.000 -0.061 0.000 1.377 103 F CB -0.062 38.894 39.000 -0.073 0.000 1.051 103 F HN -0.040 nan 8.300 nan 0.000 0.511 104 K N 0.758 121.249 120.400 0.152 0.000 2.103 104 K HA -0.105 4.131 4.320 -0.139 0.000 0.204 104 K C 1.943 178.581 176.600 0.063 0.000 1.052 104 K CA 1.071 57.416 56.287 0.096 0.000 0.945 104 K CB -0.188 32.359 32.500 0.078 0.000 0.722 104 K HN 0.282 nan 8.250 nan 0.000 0.443 105 L N 0.893 122.106 121.223 -0.018 0.000 2.056 105 L HA -0.167 4.090 4.340 -0.139 0.000 0.207 105 L C 2.513 179.377 176.870 -0.010 0.000 1.078 105 L CA 0.361 55.135 54.840 -0.110 0.000 0.749 105 L CB -0.507 41.305 42.059 -0.411 0.000 0.901 105 L HN 0.221 nan 8.230 nan 0.000 0.433 106 L N -0.170 121.038 121.223 -0.026 0.000 1.989 106 L HA -0.198 4.059 4.340 -0.139 0.000 0.211 106 L C 2.652 179.524 176.870 0.004 0.000 1.071 106 L CA 1.886 56.713 54.840 -0.021 0.000 0.749 106 L CB -0.688 41.339 42.059 -0.055 0.000 0.890 106 L HN 0.080 nan 8.230 nan 0.000 0.431 107 S N -1.267 114.450 115.700 0.029 0.000 2.380 107 S HA -0.333 4.054 4.470 -0.139 0.000 0.229 107 S C 1.964 176.631 174.600 0.111 0.000 1.043 107 S CA 1.697 59.919 58.200 0.037 0.000 1.038 107 S CB -0.820 62.419 63.200 0.064 0.000 0.872 107 S HN 0.768 nan 8.310 nan 0.000 0.456 108 H N -0.496 118.597 119.070 0.037 0.000 2.357 108 H HA -0.079 4.394 4.556 -0.137 0.000 0.301 108 H C 2.061 177.421 175.328 0.053 0.000 1.082 108 H CA 1.430 57.518 56.048 0.066 0.000 1.342 108 H CB -0.172 29.648 29.762 0.096 0.000 1.389 108 H HN 0.409 nan 8.280 nan 0.000 0.511 109 C N 0.719 119.991 119.300 -0.045 0.000 2.425 109 C HA -0.118 4.259 4.460 -0.139 0.000 0.277 109 C C 2.797 177.742 174.990 -0.074 0.000 1.280 109 C CA 0.654 59.597 59.018 -0.126 0.000 1.744 109 C CB -1.021 26.674 27.740 -0.075 0.000 1.989 109 C HN 0.583 nan 8.230 nan 0.000 0.491 110 L N 0.275 121.472 121.223 -0.043 0.000 2.027 110 L HA -0.051 4.206 4.340 -0.139 0.000 0.206 110 L C 2.257 179.090 176.870 -0.062 0.000 1.074 110 L CA 1.844 56.648 54.840 -0.061 0.000 0.745 110 L CB -0.884 41.127 42.059 -0.080 0.000 0.898 110 L HN 0.099 nan 8.230 nan 0.000 0.433 111 L N -0.873 120.350 121.223 -0.001 0.000 2.013 111 L HA -0.209 4.047 4.340 -0.139 0.000 0.212 111 L C 2.630 179.384 176.870 -0.193 0.000 1.073 111 L CA 1.591 56.416 54.840 -0.025 0.000 0.753 111 L CB -1.364 40.768 42.059 0.121 0.000 0.890 111 L HN 0.125 nan 8.230 nan 0.000 0.432 112 V N -0.458 119.418 119.914 -0.063 0.000 2.332 112 V HA -0.304 3.733 4.120 -0.139 0.000 0.248 112 V C 2.636 178.641 176.094 -0.148 0.000 1.055 112 V CA 2.159 64.404 62.300 -0.092 0.000 1.038 112 V CB -1.014 30.773 31.823 -0.060 0.000 0.651 112 V HN 0.717 nan 8.190 nan 0.000 0.450 113 T N -2.367 112.115 114.554 -0.119 0.000 2.985 113 T HA -0.056 4.210 4.350 -0.139 0.000 0.266 113 T C 1.824 176.500 174.700 -0.040 0.000 1.076 113 T CA 0.797 62.874 62.100 -0.038 0.000 1.135 113 T CB -0.170 68.687 68.868 -0.018 0.000 0.890 113 T HN 0.202 nan 8.240 nan 0.000 0.480 114 L N 1.754 122.833 121.223 -0.239 0.000 2.056 114 L HA 0.326 4.583 4.340 -0.139 0.000 0.207 114 L C 3.078 179.597 176.870 -0.586 0.000 1.078 114 L CA 1.573 56.191 54.840 -0.371 0.000 0.749 114 L CB -1.430 40.373 42.059 -0.427 0.000 0.901 114 L HN 0.419 nan 8.230 nan 0.000 0.433 115 A N -0.821 121.470 122.820 -0.881 0.000 1.908 115 A HA -0.204 4.033 4.320 -0.139 0.000 0.218 115 A C 2.415 179.857 177.584 -0.236 0.000 1.181 115 A CA 1.978 53.636 52.037 -0.631 0.000 0.627 115 A CB -0.907 17.889 19.000 -0.341 0.000 0.818 115 A HN 0.436 nan 8.150 nan 0.000 0.445 116 A N -2.023 120.678 122.820 -0.200 0.000 1.968 116 A HA -0.088 4.149 4.320 -0.139 0.000 0.217 116 A C 2.019 179.455 177.584 -0.246 0.000 1.169 116 A CA 1.313 53.239 52.037 -0.185 0.000 0.638 116 A CB -0.660 18.219 19.000 -0.201 0.000 0.812 116 A HN 0.691 nan 8.150 nan 0.000 0.446 117 H N -1.355 117.627 119.070 -0.147 0.000 2.486 117 H HA 0.258 4.735 4.556 -0.133 0.000 0.287 117 H C 0.179 175.454 175.328 -0.088 0.000 1.010 117 H CA 0.771 56.751 56.048 -0.114 0.000 1.324 117 H CB 0.325 30.007 29.762 -0.132 0.000 1.446 117 H HN 0.309 nan 8.280 nan 0.000 0.537 118 L N 2.440 123.668 121.223 0.009 0.000 2.960 118 L HA 0.171 4.427 4.340 -0.139 0.000 0.274 118 L C -1.604 175.309 176.870 0.072 0.000 1.327 118 L CA -1.182 53.681 54.840 0.039 0.000 0.860 118 L CB 1.215 43.312 42.059 0.062 0.000 1.239 118 L HN -0.006 nan 8.230 nan 0.000 0.551 119 P HA -0.237 nan 4.420 nan 0.000 0.216 119 P C 1.440 178.811 177.300 0.117 0.000 1.153 119 P CA 1.638 64.785 63.100 0.078 0.000 0.858 119 P CB 0.455 32.172 31.700 0.028 0.000 0.789 120 A N -0.156 122.715 122.820 0.085 0.000 1.969 120 A HA -0.145 4.091 4.320 -0.139 0.000 0.218 120 A C 2.058 179.703 177.584 0.101 0.000 1.169 120 A CA 1.544 53.628 52.037 0.079 0.000 0.635 120 A CB -0.926 18.106 19.000 0.054 0.000 0.810 120 A HN 0.106 nan 8.150 nan 0.000 0.445 121 E N -1.656 118.624 120.200 0.134 0.000 2.385 121 E HA 0.147 4.414 4.350 -0.139 0.000 0.194 121 E C -0.120 176.609 176.600 0.215 0.000 1.013 121 E CA 0.012 56.503 56.400 0.151 0.000 0.866 121 E CB -0.066 29.727 29.700 0.154 0.000 0.832 121 E HN 0.486 nan 8.360 nan 0.000 0.500 122 F N 1.652 121.635 119.950 0.056 0.000 2.573 122 F HA 0.201 4.646 4.527 -0.137 0.000 0.349 122 F C 0.172 176.021 175.800 0.081 0.000 1.213 122 F CA -0.054 57.987 58.000 0.068 0.000 1.300 122 F CB -0.072 38.955 39.000 0.045 0.000 1.661 122 F HN -0.298 nan 8.300 nan 0.000 0.616 123 T N 4.299 118.827 114.554 -0.044 0.000 2.904 123 T HA 0.127 4.394 4.350 -0.139 0.000 0.290 123 T C -1.319 173.307 174.700 -0.123 0.000 1.018 123 T CA -1.154 60.919 62.100 -0.044 0.000 1.075 123 T CB 1.517 70.379 68.868 -0.010 0.000 0.986 123 T HN 0.197 nan 8.240 nan 0.000 0.523 124 P HA -0.091 nan 4.420 nan 0.000 0.216 124 P C 1.105 178.333 177.300 -0.121 0.000 1.150 124 P CA 0.898 63.951 63.100 -0.079 0.000 0.843 124 P CB 0.093 31.765 31.700 -0.048 0.000 0.787 125 A N -0.535 122.232 122.820 -0.087 0.000 1.930 125 A HA -0.126 4.111 4.320 -0.139 0.000 0.217 125 A C 2.228 179.765 177.584 -0.078 0.000 1.175 125 A CA 2.006 54.000 52.037 -0.072 0.000 0.627 125 A CB -1.692 17.285 19.000 -0.040 0.000 0.815 125 A HN 0.196 nan 8.150 nan 0.000 0.443 126 V N -2.777 117.071 119.914 -0.110 0.000 2.591 126 V HA -0.168 3.869 4.120 -0.139 0.000 0.249 126 V C 2.233 178.221 176.094 -0.177 0.000 1.053 126 V CA 2.179 64.421 62.300 -0.095 0.000 1.068 126 V CB -1.449 30.338 31.823 -0.060 0.000 0.689 126 V HN 0.751 nan 8.190 nan 0.000 0.462 127 H N 1.141 119.881 119.070 -0.549 0.000 2.352 127 H HA -0.144 4.330 4.556 -0.137 0.000 0.299 127 H C 2.262 177.487 175.328 -0.171 0.000 1.097 127 H CA 1.673 57.386 56.048 -0.560 0.000 1.311 127 H CB 0.034 29.443 29.762 -0.589 0.000 1.377 127 H HN 0.532 nan 8.280 nan 0.000 0.504 128 A N 0.135 122.888 122.820 -0.111 0.000 1.898 128 A HA -0.142 4.094 4.320 -0.139 0.000 0.216 128 A C 2.595 180.178 177.584 -0.001 0.000 1.181 128 A CA 1.587 53.570 52.037 -0.091 0.000 0.620 128 A CB -0.653 18.280 19.000 -0.112 0.000 0.819 128 A HN 0.500 nan 8.150 nan 0.000 0.442 129 S N -0.215 115.491 115.700 0.010 0.000 2.368 129 S HA -0.083 4.304 4.470 -0.139 0.000 0.225 129 S C 1.837 176.489 174.600 0.085 0.000 1.030 129 S CA 1.324 59.550 58.200 0.043 0.000 0.999 129 S CB -0.411 62.812 63.200 0.039 0.000 0.844 129 S HN 0.491 nan 8.310 nan 0.000 0.459 130 L N 0.982 122.276 121.223 0.118 0.000 2.141 130 L HA -0.140 4.117 4.340 -0.139 0.000 0.209 130 L C 2.256 179.234 176.870 0.180 0.000 1.094 130 L CA 1.322 56.273 54.840 0.184 0.000 0.763 130 L CB -0.340 41.878 42.059 0.265 0.000 0.908 130 L HN 0.269 nan 8.230 nan 0.000 0.437 131 D N -0.233 120.273 120.400 0.177 0.000 2.144 131 D HA -0.193 4.363 4.640 -0.139 0.000 0.200 131 D C 2.142 178.506 176.300 0.107 0.000 0.978 131 D CA 1.186 55.279 54.000 0.156 0.000 0.833 131 D CB 0.234 41.124 40.800 0.150 0.000 0.961 131 D HN 0.120 nan 8.370 nan 0.000 0.470 132 K N -0.303 120.150 120.400 0.088 0.000 2.057 132 K HA -0.094 4.142 4.320 -0.139 0.000 0.207 132 K C 2.135 178.790 176.600 0.091 0.000 1.049 132 K CA 0.993 57.327 56.287 0.078 0.000 0.931 132 K CB -0.094 32.449 32.500 0.071 0.000 0.714 132 K HN 0.071 nan 8.250 nan 0.000 0.440 133 V N 1.558 121.538 119.914 0.110 0.000 2.295 133 V HA -0.238 3.799 4.120 -0.139 0.000 0.246 133 V C 2.215 178.414 176.094 0.175 0.000 1.049 133 V CA 1.392 63.769 62.300 0.128 0.000 1.024 133 V CB -0.416 31.500 31.823 0.154 0.000 0.648 133 V HN 0.204 nan 8.190 nan 0.000 0.447 134 L N 0.529 121.865 121.223 0.188 0.000 2.043 134 L HA -0.165 4.092 4.340 -0.139 0.000 0.212 134 L C 2.560 179.483 176.870 0.087 0.000 1.075 134 L CA 2.354 57.278 54.840 0.141 0.000 0.752 134 L CB -1.406 40.702 42.059 0.081 0.000 0.891 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 A N -1.896 120.970 122.820 0.077 0.000 1.930 135 A HA -0.149 4.087 4.320 -0.139 0.000 0.217 135 A C 2.419 180.023 177.584 0.033 0.000 1.175 135 A CA 1.791 53.858 52.037 0.050 0.000 0.627 135 A CB -0.569 18.463 19.000 0.052 0.000 0.815 135 A HN 0.475 nan 8.150 nan 0.000 0.443 136 S N -0.351 115.379 115.700 0.050 0.000 2.371 136 S HA -0.091 4.295 4.470 -0.139 0.000 0.224 136 S C 1.840 176.450 174.600 0.017 0.000 1.029 136 S CA 1.247 59.470 58.200 0.037 0.000 0.978 136 S CB -0.448 62.782 63.200 0.049 0.000 0.833 136 S HN 0.311 nan 8.310 nan 0.000 0.466 137 V N 2.074 122.008 119.914 0.032 0.000 2.343 137 V HA -0.162 3.875 4.120 -0.139 0.000 0.247 137 V C 2.484 178.458 176.094 -0.199 0.000 1.051 137 V CA 1.895 64.171 62.300 -0.041 0.000 1.036 137 V CB -0.934 30.902 31.823 0.020 0.000 0.654 137 V HN 0.438 nan 8.190 nan 0.000 0.451 138 S N 0.551 116.155 115.700 -0.159 0.000 2.359 138 S HA -0.238 4.148 4.470 -0.139 0.000 0.224 138 S C 2.178 176.626 174.600 -0.254 0.000 1.035 138 S CA 2.113 60.158 58.200 -0.258 0.000 1.018 138 S CB -0.652 62.502 63.200 -0.076 0.000 0.876 138 S HN 0.871 nan 8.310 nan 0.000 0.448 139 T N 0.590 115.072 114.554 -0.120 0.000 2.833 139 T HA -0.024 4.243 4.350 -0.139 0.000 0.269 139 T C 1.773 176.407 174.700 -0.110 0.000 1.054 139 T CA 1.179 63.227 62.100 -0.086 0.000 1.135 139 T CB -0.734 68.118 68.868 -0.026 0.000 0.869 139 T HN 0.193 nan 8.240 nan 0.000 0.466 140 V N 1.108 120.956 119.914 -0.109 0.000 2.307 140 V HA -0.011 4.025 4.120 -0.139 0.000 0.245 140 V C 2.596 178.584 176.094 -0.176 0.000 1.045 140 V CA 1.116 63.365 62.300 -0.084 0.000 1.024 140 V CB -0.730 31.102 31.823 0.014 0.000 0.651 140 V HN 0.317 nan 8.190 nan 0.000 0.449 141 L N -0.157 120.853 121.223 -0.356 0.000 2.265 141 L HA -0.097 4.160 4.340 -0.139 0.000 0.215 141 L C 2.284 178.853 176.870 -0.501 0.000 1.117 141 L CA 1.919 56.459 54.840 -0.499 0.000 0.782 141 L CB -0.933 40.588 42.059 -0.896 0.000 0.914 141 L HN 0.294 nan 8.230 nan 0.000 0.441 142 T N -2.089 112.205 114.554 -0.434 0.000 3.081 142 T HA 0.000 4.267 4.350 -0.139 0.000 0.250 142 T C 1.988 176.636 174.700 -0.087 0.000 1.100 142 T CA 0.668 62.654 62.100 -0.191 0.000 1.038 142 T CB 0.104 68.902 68.868 -0.117 0.000 0.962 142 T HN 0.250 nan 8.240 nan 0.000 0.516 143 S N 1.891 117.525 115.700 -0.110 0.000 2.393 143 S HA -0.170 4.217 4.470 -0.139 0.000 0.234 143 S C 1.638 176.204 174.600 -0.056 0.000 1.064 143 S CA 1.349 59.514 58.200 -0.060 0.000 1.088 143 S CB -0.175 62.991 63.200 -0.057 0.000 0.939 143 S HN 0.508 nan 8.310 nan 0.000 0.448 144 K N 0.043 120.358 120.400 -0.142 0.000 2.630 144 K HA 0.037 4.274 4.320 -0.139 0.000 0.204 144 K C -0.091 176.426 176.600 -0.138 0.000 1.024 144 K CA 0.317 56.515 56.287 -0.149 0.000 1.157 144 K CB 0.007 32.390 32.500 -0.195 0.000 0.899 144 K HN 0.465 nan 8.250 nan 0.000 0.501 145 Y N -0.478 119.832 120.300 0.016 0.000 2.527 145 Y HA 0.237 4.701 4.550 -0.143 0.000 0.247 145 Y C 0.631 176.540 175.900 0.015 0.000 1.138 145 Y CA -0.442 57.672 58.100 0.023 0.000 1.228 145 Y CB 0.670 39.149 38.460 0.032 0.000 1.252 145 Y HN -0.017 nan 8.280 nan 0.000 0.531 146 R N 0.000 120.587 120.500 0.144 0.000 2.786 146 R HA 0.000 4.257 4.340 -0.139 0.000 0.208 146 R CA 0.000 56.153 56.100 0.088 0.000 0.921 146 R CB 0.000 30.349 30.300 0.081 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535