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 3eu1_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY R 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 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 3.087 124.315 121.223 0.008 0.000 2.500 2 L HA 0.395 4.735 4.340 0.000 0.000 0.272 2 L C 1.228 178.100 176.870 0.003 0.000 1.149 2 L CA 0.980 55.827 54.840 0.013 0.000 0.897 2 L CB 1.135 43.213 42.059 0.031 0.000 1.178 2 L HN 1.026 nan 8.230 nan 0.000 0.473 3 S N 3.332 119.031 115.700 -0.002 0.000 2.558 3 S HA 0.052 4.522 4.470 0.000 0.000 0.293 3 S C 1.496 176.090 174.600 -0.010 0.000 1.292 3 S CA -0.022 58.174 58.200 -0.006 0.000 1.063 3 S CB 1.073 64.268 63.200 -0.009 0.000 0.831 3 S HN 0.732 nan 8.310 nan 0.000 0.499 4 A N 5.595 128.409 122.820 -0.010 0.000 1.915 4 A HA -0.096 4.224 4.320 0.000 0.000 0.220 4 A C 2.545 180.118 177.584 -0.019 0.000 1.198 4 A CA 2.574 54.603 52.037 -0.014 0.000 0.647 4 A CB -1.802 17.191 19.000 -0.011 0.000 0.825 4 A HN 1.586 nan 8.150 nan 0.000 0.456 5 A N -0.134 122.676 122.820 -0.018 0.000 1.917 5 A HA -0.255 4.065 4.320 0.000 0.000 0.219 5 A C 1.720 179.287 177.584 -0.029 0.000 1.182 5 A CA 2.278 54.302 52.037 -0.021 0.000 0.633 5 A CB -0.896 18.093 19.000 -0.018 0.000 0.819 5 A HN 0.578 nan 8.150 nan 0.000 0.448 6 D N -0.457 119.926 120.400 -0.028 0.000 2.078 6 D HA -0.123 4.517 4.640 0.000 0.000 0.193 6 D C 1.956 178.224 176.300 -0.054 0.000 0.990 6 D CA 1.618 55.597 54.000 -0.035 0.000 0.827 6 D CB -0.179 40.611 40.800 -0.016 0.000 0.975 6 D HN 0.473 nan 8.370 nan 0.000 0.451 7 K N 0.471 120.843 120.400 -0.047 0.000 2.049 7 K HA -0.243 4.077 4.320 0.000 0.000 0.219 7 K C 2.321 178.872 176.600 -0.082 0.000 1.056 7 K CA 2.040 58.286 56.287 -0.067 0.000 0.946 7 K CB -0.481 31.993 32.500 -0.042 0.000 0.723 7 K HN 0.204 nan 8.250 nan 0.000 0.453 8 S N 0.897 116.564 115.700 -0.055 0.000 2.387 8 S HA -0.219 4.251 4.470 0.000 0.000 0.230 8 S C 1.751 176.319 174.600 -0.053 0.000 1.035 8 S CA 1.762 59.934 58.200 -0.047 0.000 1.014 8 S CB -0.654 62.527 63.200 -0.032 0.000 0.836 8 S HN 0.330 nan 8.310 nan 0.000 0.466 9 N N 0.941 119.605 118.700 -0.060 0.000 2.188 9 N HA -0.042 4.698 4.740 0.000 0.000 0.184 9 N C 1.650 177.113 175.510 -0.079 0.000 1.018 9 N CA 1.250 54.262 53.050 -0.063 0.000 0.858 9 N CB -0.273 38.175 38.487 -0.065 0.000 0.989 9 N HN 0.299 nan 8.380 nan 0.000 0.426 10 V N 2.063 121.900 119.914 -0.128 0.000 2.237 10 V HA -0.259 3.861 4.120 0.000 0.000 0.245 10 V C 2.139 178.190 176.094 -0.072 0.000 1.046 10 V CA 1.633 63.823 62.300 -0.182 0.000 1.007 10 V CB -0.544 31.013 31.823 -0.443 0.000 0.638 10 V HN 0.263 nan 8.190 nan 0.000 0.445 11 K N 0.544 120.892 120.400 -0.086 0.000 2.034 11 K HA -0.265 4.056 4.320 0.000 0.000 0.214 11 K C 2.361 178.984 176.600 0.037 0.000 1.051 11 K CA 1.797 58.071 56.287 -0.022 0.000 0.931 11 K CB -0.749 31.726 32.500 -0.043 0.000 0.715 11 K HN 0.461 nan 8.250 nan 0.000 0.446 12 A N 1.771 124.595 122.820 0.008 0.000 1.870 12 A HA -0.282 4.038 4.320 0.000 0.000 0.219 12 A C 2.468 180.078 177.584 0.042 0.000 1.224 12 A CA 2.749 54.795 52.037 0.016 0.000 0.650 12 A CB -1.148 17.850 19.000 -0.003 0.000 0.836 12 A HN 0.440 nan 8.150 nan 0.000 0.454 13 A N -2.899 119.950 122.820 0.049 0.000 2.015 13 A HA -0.134 4.186 4.320 0.000 0.000 0.219 13 A C 2.027 179.703 177.584 0.154 0.000 1.163 13 A CA 1.358 53.440 52.037 0.074 0.000 0.646 13 A CB -0.584 18.437 19.000 0.034 0.000 0.806 13 A HN 0.891 nan 8.150 nan 0.000 0.448 14 W N 0.244 121.512 121.300 -0.053 0.000 2.996 14 W HA 0.120 4.781 4.660 0.001 0.000 0.270 14 W C 1.644 178.149 176.519 -0.024 0.000 1.280 14 W CA 0.642 57.966 57.345 -0.034 0.000 1.549 14 W CB 0.056 29.455 29.460 -0.101 0.000 1.079 14 W HN 0.361 nan 8.180 nan 0.000 0.629 15 G N 1.843 110.709 108.800 0.110 0.000 2.434 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 15 G C 1.590 176.471 174.900 -0.033 0.000 1.202 15 G CA 0.892 46.009 45.100 0.029 0.000 0.788 15 G HN -0.041 nan 8.290 nan 0.000 0.539 16 K N 0.552 120.948 120.400 -0.007 0.000 2.032 16 K HA -0.138 4.182 4.320 0.000 0.000 0.218 16 K C 2.556 179.121 176.600 -0.059 0.000 1.054 16 K CA 1.156 57.436 56.287 -0.011 0.000 0.941 16 K CB -1.429 31.089 32.500 0.029 0.000 0.720 16 K HN 0.204 nan 8.250 nan 0.000 0.449 17 V N 0.612 120.459 119.914 -0.111 0.000 2.285 17 V HA -0.353 3.767 4.120 0.000 0.000 0.260 17 V C 1.782 177.685 176.094 -0.319 0.000 1.089 17 V CA 2.275 64.415 62.300 -0.267 0.000 1.082 17 V CB -1.512 29.798 31.823 -0.855 0.000 0.681 17 V HN 0.730 nan 8.190 nan 0.000 0.452 18 G N -0.937 107.682 108.800 -0.302 0.000 2.564 18 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 18 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 18 G C 0.761 175.517 174.900 -0.239 0.000 1.242 18 G CA -0.039 44.935 45.100 -0.210 0.000 0.951 18 G HN 1.296 nan 8.290 nan 0.000 0.564 19 G N -0.238 108.451 108.800 -0.185 0.000 2.708 19 G HA2 0.010 3.970 3.960 0.000 0.000 0.210 19 G HA3 0.010 3.970 3.960 0.000 0.000 0.210 19 G C 1.146 175.895 174.900 -0.253 0.000 1.141 19 G CA 1.216 46.209 45.100 -0.178 0.000 0.788 19 G HN 0.586 nan 8.290 nan 0.000 0.531 20 N N 0.512 118.996 118.700 -0.361 0.000 2.322 20 N HA 0.165 4.905 4.740 0.000 0.000 0.194 20 N C 2.242 177.381 175.510 -0.618 0.000 1.126 20 N CA 0.527 53.236 53.050 -0.569 0.000 0.845 20 N CB 0.361 38.328 38.487 -0.868 0.000 0.976 20 N HN 0.252 nan 8.380 nan 0.000 0.475 21 A N 0.582 123.134 122.820 -0.446 0.000 1.896 21 A HA -0.169 4.151 4.320 0.000 0.000 0.220 21 A C 2.000 179.460 177.584 -0.207 0.000 1.206 21 A CA 2.191 53.997 52.037 -0.386 0.000 0.647 21 A CB -1.000 17.858 19.000 -0.236 0.000 0.828 21 A HN 0.328 nan 8.150 nan 0.000 0.455 22 G N -2.322 106.375 108.800 -0.173 0.000 3.189 22 G HA2 0.395 4.355 3.960 0.000 0.000 0.225 22 G HA3 0.395 4.355 3.960 0.000 0.000 0.225 22 G C 1.118 175.946 174.900 -0.120 0.000 1.159 22 G CA 1.053 46.097 45.100 -0.093 0.000 0.763 22 G HN 0.767 nan 8.290 nan 0.000 0.549 23 A N 0.414 123.094 122.820 -0.233 0.000 1.871 23 A HA 0.217 4.537 4.320 0.000 0.000 0.211 23 A C 1.957 179.503 177.584 -0.064 0.000 1.207 23 A CA 0.664 52.577 52.037 -0.206 0.000 0.620 23 A CB -0.424 18.355 19.000 -0.369 0.000 0.860 23 A HN 0.236 nan 8.150 nan 0.000 0.450 24 Y N 0.936 121.174 120.300 -0.103 0.000 2.315 24 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 24 Y C 2.651 178.544 175.900 -0.011 0.000 1.154 24 Y CA 0.240 58.310 58.100 -0.050 0.000 1.229 24 Y CB -1.450 36.972 38.460 -0.064 0.000 0.980 24 Y HN 0.305 nan 8.280 nan 0.000 0.540 25 G N -0.468 108.398 108.800 0.110 0.000 2.418 25 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 25 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 25 G C 1.893 176.798 174.900 0.008 0.000 1.158 25 G CA 0.960 46.101 45.100 0.068 0.000 0.771 25 G HN 0.455 nan 8.290 nan 0.000 0.545 26 A N 0.007 122.824 122.820 -0.005 0.000 2.119 26 A HA 0.187 4.507 4.320 0.000 0.000 0.216 26 A C 2.043 179.613 177.584 -0.024 0.000 1.152 26 A CA 1.668 53.682 52.037 -0.039 0.000 0.708 26 A CB -0.173 18.799 19.000 -0.047 0.000 0.805 26 A HN 0.480 nan 8.150 nan 0.000 0.460 27 E N -0.082 120.142 120.200 0.040 0.000 2.060 27 E HA 0.029 4.379 4.350 0.000 0.000 0.189 27 E C 2.179 178.791 176.600 0.020 0.000 0.974 27 E CA 0.695 57.138 56.400 0.072 0.000 0.808 27 E CB -0.171 29.637 29.700 0.180 0.000 0.768 27 E HN 0.481 nan 8.360 nan 0.000 0.453 28 A N 1.775 124.605 122.820 0.017 0.000 1.908 28 A HA -0.191 4.129 4.320 0.000 0.000 0.218 28 A C 2.225 179.729 177.584 -0.133 0.000 1.181 28 A CA 1.096 53.114 52.037 -0.032 0.000 0.627 28 A CB -0.822 18.182 19.000 0.006 0.000 0.818 28 A HN 0.331 nan 8.150 nan 0.000 0.445 29 L N -0.823 120.290 121.223 -0.183 0.000 1.978 29 L HA -0.275 4.065 4.340 0.000 0.000 0.218 29 L C 2.795 179.293 176.870 -0.621 0.000 1.075 29 L CA 2.433 57.020 54.840 -0.421 0.000 0.767 29 L CB -0.573 41.292 42.059 -0.324 0.000 0.890 29 L HN 0.675 nan 8.230 nan 0.000 0.434 30 E N -0.141 119.897 120.200 -0.271 0.000 2.152 30 E HA -0.181 4.169 4.350 0.000 0.000 0.192 30 E C 2.247 178.838 176.600 -0.016 0.000 0.983 30 E CA 0.471 56.818 56.400 -0.087 0.000 0.818 30 E CB 0.152 29.887 29.700 0.058 0.000 0.758 30 E HN 0.389 nan 8.360 nan 0.000 0.467 31 R N 0.069 120.554 120.500 -0.025 0.000 2.120 31 R HA -0.105 4.235 4.340 0.000 0.000 0.234 31 R C 2.407 178.765 176.300 0.097 0.000 1.123 31 R CA 1.308 57.429 56.100 0.036 0.000 0.975 31 R CB -0.284 30.027 30.300 0.018 0.000 0.866 31 R HN 0.347 nan 8.270 nan 0.000 0.446 32 M N 0.022 119.620 119.600 -0.003 0.000 2.160 32 M HA -0.088 4.392 4.480 0.000 0.000 0.264 32 M C 1.425 177.846 176.300 0.202 0.000 1.073 32 M CA 1.628 56.981 55.300 0.089 0.000 1.142 32 M CB 0.008 32.502 32.600 -0.178 0.000 1.358 32 M HN -0.021 nan 8.290 nan 0.000 0.422 33 F N 0.993 121.031 119.950 0.147 0.000 2.161 33 F HA -0.207 4.320 4.527 0.000 0.000 0.300 33 F C 2.121 177.993 175.800 0.120 0.000 1.089 33 F CA 1.200 59.275 58.000 0.124 0.000 1.282 33 F CB -1.231 37.796 39.000 0.045 0.000 1.010 33 F HN 0.154 nan 8.300 nan 0.000 0.485 34 L N -1.021 120.366 121.223 0.274 0.000 2.022 34 L HA -0.118 4.222 4.340 0.000 0.000 0.204 34 L C 2.238 179.159 176.870 0.085 0.000 1.076 34 L CA 1.341 56.275 54.840 0.156 0.000 0.749 34 L CB -1.135 40.989 42.059 0.108 0.000 0.903 34 L HN -0.074 nan 8.230 nan 0.000 0.439 35 S N -0.585 115.147 115.700 0.054 0.000 2.595 35 S HA -0.004 4.466 4.470 0.000 0.000 0.235 35 S C 0.075 174.331 174.600 -0.573 0.000 0.974 35 S CA 0.763 58.844 58.200 -0.198 0.000 0.942 35 S CB -0.274 62.817 63.200 -0.181 0.000 0.766 35 S HN 0.241 nan 8.310 nan 0.000 0.536 36 F N 0.381 120.385 119.950 0.090 0.000 2.824 36 F HA 0.296 4.823 4.527 0.000 0.000 0.368 36 F C -2.201 173.675 175.800 0.126 0.000 1.398 36 F CA -1.907 56.148 58.000 0.093 0.000 1.142 36 F CB 1.206 40.259 39.000 0.088 0.000 1.997 36 F HN -0.106 nan 8.300 nan 0.000 0.598 37 P HA -0.196 nan 4.420 nan 0.000 0.214 37 P C 1.883 179.308 177.300 0.209 0.000 1.162 37 P CA 2.516 65.731 63.100 0.192 0.000 0.879 37 P CB -0.240 31.524 31.700 0.107 0.000 0.786 38 T N -0.548 114.110 114.554 0.174 0.000 2.654 38 T HA -0.356 3.994 4.350 0.000 0.000 0.251 38 T C 1.796 176.625 174.700 0.214 0.000 1.163 38 T CA 3.603 65.799 62.100 0.161 0.000 1.136 38 T CB -2.640 66.325 68.868 0.161 0.000 0.839 38 T HN 0.361 nan 8.240 nan 0.000 0.466 39 T N 0.199 114.931 114.554 0.296 0.000 2.946 39 T HA -0.152 4.198 4.350 0.000 0.000 0.270 39 T C 1.688 176.669 174.700 0.469 0.000 1.129 39 T CA 1.648 63.980 62.100 0.385 0.000 1.103 39 T CB -0.662 68.417 68.868 0.352 0.000 0.839 39 T HN 0.661 nan 8.240 nan 0.000 0.544 40 K N 0.974 121.576 120.400 0.336 0.000 2.057 40 K HA -0.122 4.198 4.320 0.000 0.000 0.207 40 K C 2.916 179.607 176.600 0.151 0.000 1.049 40 K CA 1.781 58.170 56.287 0.170 0.000 0.931 40 K CB -0.762 31.748 32.500 0.017 0.000 0.714 40 K HN 0.705 nan 8.250 nan 0.000 0.440 41 T N -0.470 114.138 114.554 0.091 0.000 2.649 41 T HA -0.284 4.066 4.350 0.000 0.000 0.268 41 T C 1.866 176.526 174.700 -0.066 0.000 1.036 41 T CA 1.578 63.660 62.100 -0.030 0.000 1.157 41 T CB -0.760 68.031 68.868 -0.128 0.000 0.861 41 T HN 0.200 nan 8.240 nan 0.000 0.445 42 Y N 0.802 121.096 120.300 -0.009 0.000 2.315 42 Y HA 0.136 4.686 4.550 -0.000 0.000 0.288 42 Y C 1.002 176.731 175.900 -0.286 0.000 1.154 42 Y CA 0.714 58.716 58.100 -0.164 0.000 1.229 42 Y CB -0.369 37.939 38.460 -0.254 0.000 0.980 42 Y HN 0.284 nan 8.280 nan 0.000 0.540 43 F N 0.760 120.844 119.950 0.224 0.000 2.434 43 F HA 0.297 4.824 4.527 0.000 0.000 0.316 43 F C -1.714 174.091 175.800 0.009 0.000 1.222 43 F CA -2.901 55.201 58.000 0.170 0.000 1.207 43 F CB 0.424 39.615 39.000 0.318 0.000 1.466 43 F HN -0.074 nan 8.300 nan 0.000 0.545 44 P HA -0.151 nan 4.420 nan 0.000 0.216 44 P C 1.619 178.934 177.300 0.024 0.000 1.156 44 P CA 1.514 64.653 63.100 0.065 0.000 0.855 44 P CB -0.138 31.616 31.700 0.092 0.000 0.786 45 H N -1.919 117.142 119.070 -0.016 0.000 2.560 45 H HA 0.043 4.599 4.556 -0.000 0.000 0.283 45 H C 0.582 175.845 175.328 -0.108 0.000 1.028 45 H CA 0.000 55.995 56.048 -0.088 0.000 1.221 45 H CB -1.414 28.253 29.762 -0.158 0.000 1.363 45 H HN 0.053 nan 8.280 nan 0.000 0.594 46 F N 2.054 121.833 119.950 -0.286 0.000 2.480 46 F HA 0.107 4.634 4.527 -0.000 0.000 0.319 46 F C 0.757 176.493 175.800 -0.107 0.000 1.230 46 F CA 0.081 57.965 58.000 -0.193 0.000 1.285 46 F CB 0.470 39.311 39.000 -0.265 0.000 1.208 46 F HN 0.045 nan 8.300 nan 0.000 0.579 47 D N 1.033 121.566 120.400 0.220 0.000 2.460 47 D HA 0.283 4.923 4.640 0.000 0.000 0.268 47 D C 0.731 177.053 176.300 0.038 0.000 1.153 47 D CA -0.028 54.028 54.000 0.093 0.000 0.929 47 D CB 0.061 40.907 40.800 0.075 0.000 1.015 47 D HN 0.383 nan 8.370 nan 0.000 0.502 48 L N 1.224 122.414 121.223 -0.055 0.000 2.189 48 L HA -0.129 4.211 4.340 0.000 0.000 0.214 48 L C 1.288 178.132 176.870 -0.043 0.000 1.097 48 L CA 0.544 55.287 54.840 -0.162 0.000 0.764 48 L CB -1.094 40.771 42.059 -0.324 0.000 0.900 48 L HN 0.364 nan 8.230 nan 0.000 0.436 49 S N -0.530 115.170 115.700 0.000 0.000 2.711 49 S HA -0.208 4.262 4.470 0.000 0.000 0.320 49 S C 0.206 174.848 174.600 0.070 0.000 1.240 49 S CA -0.339 57.889 58.200 0.047 0.000 1.034 49 S CB -0.324 62.902 63.200 0.044 0.000 0.741 49 S HN 0.388 nan 8.310 nan 0.000 0.496 50 H N 2.484 121.567 119.070 0.021 0.000 3.125 50 H HA 0.347 4.903 4.556 -0.000 0.000 0.310 50 H C 1.366 176.708 175.328 0.023 0.000 0.980 50 H CA 1.608 57.671 56.048 0.026 0.000 1.422 50 H CB -0.562 29.215 29.762 0.026 0.000 1.432 50 H HN 1.415 nan 8.280 nan 0.000 0.577 51 G N 4.425 112.898 108.800 -0.544 0.000 2.387 51 G HA2 -0.197 3.763 3.960 0.000 0.000 0.270 51 G HA3 -0.197 3.763 3.960 0.000 0.000 0.270 51 G C -0.289 174.539 174.900 -0.119 0.000 0.957 51 G CA 0.352 45.241 45.100 -0.353 0.000 1.352 51 G HN 1.058 nan 8.290 nan 0.000 0.457 52 S N 1.001 116.653 115.700 -0.079 0.000 2.498 52 S HA 0.840 5.310 4.470 0.000 0.000 0.317 52 S C 1.591 176.205 174.600 0.024 0.000 1.090 52 S CA 0.353 58.549 58.200 -0.008 0.000 1.089 52 S CB 2.030 65.238 63.200 0.013 0.000 0.997 52 S HN 2.143 nan 8.310 nan 0.000 0.470 53 A N 3.833 126.675 122.820 0.036 0.000 1.698 53 A HA -0.395 3.925 4.320 0.000 0.000 0.304 53 A C 1.998 179.642 177.584 0.100 0.000 3.354 53 A CA 2.936 55.007 52.037 0.057 0.000 0.884 53 A CB -1.738 17.300 19.000 0.062 0.000 0.798 53 A HN 0.974 nan 8.150 nan 0.000 0.543 54 Q N -1.457 118.447 119.800 0.174 0.000 2.302 54 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 54 Q C 2.010 178.264 176.000 0.424 0.000 0.936 54 Q CA 0.965 56.955 55.803 0.313 0.000 0.886 54 Q CB -0.180 28.783 28.738 0.374 0.000 0.986 54 Q HN 0.544 nan 8.270 nan 0.000 0.487 55 V N 1.869 121.880 119.914 0.162 0.000 2.307 55 V HA -0.249 3.871 4.120 0.000 0.000 0.245 55 V C 2.056 178.166 176.094 0.027 0.000 1.045 55 V CA 1.776 64.027 62.300 -0.083 0.000 1.024 55 V CB -0.527 31.185 31.823 -0.185 0.000 0.651 55 V HN 0.287 nan 8.190 nan 0.000 0.449 56 K N 0.517 120.932 120.400 0.025 0.000 2.113 56 K HA -0.180 4.140 4.320 0.000 0.000 0.208 56 K C 2.248 178.887 176.600 0.064 0.000 1.047 56 K CA 1.637 57.936 56.287 0.020 0.000 0.928 56 K CB -0.708 31.791 32.500 -0.002 0.000 0.716 56 K HN 0.577 nan 8.250 nan 0.000 0.446 57 G N 0.622 109.495 108.800 0.121 0.000 2.433 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 57 G C 1.292 176.317 174.900 0.208 0.000 1.186 57 G CA 1.145 46.337 45.100 0.152 0.000 0.779 57 G HN 0.300 nan 8.290 nan 0.000 0.543 58 H N 0.937 120.099 119.070 0.153 0.000 2.319 58 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 58 H C 2.783 178.145 175.328 0.056 0.000 1.092 58 H CA 1.715 57.843 56.048 0.133 0.000 1.302 58 H CB -0.743 29.090 29.762 0.117 0.000 1.373 58 H HN 0.262 nan 8.280 nan 0.000 0.497 59 G N 0.237 109.062 108.800 0.041 0.000 2.679 59 G HA2 -0.377 3.583 3.960 0.000 0.000 0.222 59 G HA3 -0.377 3.583 3.960 0.000 0.000 0.222 59 G C 1.542 176.432 174.900 -0.018 0.000 1.164 59 G CA 1.588 46.676 45.100 -0.020 0.000 0.769 59 G HN 0.561 nan 8.290 nan 0.000 0.610 60 E N 0.002 120.206 120.200 0.007 0.000 2.057 60 E HA 0.034 4.384 4.350 0.000 0.000 0.190 60 E C 2.591 179.211 176.600 0.032 0.000 0.969 60 E CA 0.470 56.880 56.400 0.016 0.000 0.812 60 E CB -0.060 29.649 29.700 0.016 0.000 0.777 60 E HN 0.351 nan 8.360 nan 0.000 0.455 61 K N 1.035 121.460 120.400 0.041 0.000 2.034 61 K HA -0.192 4.128 4.320 0.000 0.000 0.214 61 K C 2.221 178.836 176.600 0.026 0.000 1.051 61 K CA 1.569 57.889 56.287 0.055 0.000 0.931 61 K CB -0.480 32.085 32.500 0.108 0.000 0.715 61 K HN -0.060 nan 8.250 nan 0.000 0.446 62 V N 1.479 121.344 119.914 -0.081 0.000 2.235 62 V HA -0.349 3.771 4.120 0.000 0.000 0.244 62 V C 2.308 178.445 176.094 0.072 0.000 1.036 62 V CA 2.270 64.536 62.300 -0.056 0.000 1.001 62 V CB -0.949 30.773 31.823 -0.168 0.000 0.643 62 V HN 0.514 nan 8.190 nan 0.000 0.463 63 A N -0.574 122.312 122.820 0.109 0.000 2.148 63 A HA -0.188 4.132 4.320 0.000 0.000 0.222 63 A C 2.223 179.979 177.584 0.287 0.000 1.161 63 A CA 2.462 54.653 52.037 0.257 0.000 0.662 63 A CB -0.726 18.386 19.000 0.187 0.000 0.799 63 A HN 0.755 nan 8.150 nan 0.000 0.466 64 A N -0.570 122.353 122.820 0.170 0.000 1.903 64 A HA 0.361 4.682 4.320 0.000 0.000 0.213 64 A C 2.487 180.168 177.584 0.162 0.000 1.185 64 A CA 1.503 53.637 52.037 0.162 0.000 0.628 64 A CB -1.036 18.026 19.000 0.104 0.000 0.830 64 A HN 1.027 nan 8.150 nan 0.000 0.446 65 A N 0.395 123.293 122.820 0.130 0.000 1.849 65 A HA -0.164 4.156 4.320 0.000 0.000 0.217 65 A C 2.146 179.798 177.584 0.112 0.000 1.202 65 A CA 1.716 53.820 52.037 0.111 0.000 0.629 65 A CB -1.012 18.044 19.000 0.093 0.000 0.834 65 A HN 0.472 nan 8.150 nan 0.000 0.447 66 L N -0.983 120.310 121.223 0.116 0.000 1.987 66 L HA -0.324 4.016 4.340 0.000 0.000 0.230 66 L C 2.768 179.602 176.870 -0.060 0.000 1.089 66 L CA 2.284 57.138 54.840 0.025 0.000 0.802 66 L CB -1.464 40.590 42.059 -0.008 0.000 0.905 66 L HN 0.485 nan 8.230 nan 0.000 0.441 67 T N -0.393 114.291 114.554 0.216 0.000 2.522 67 T HA -0.389 3.961 4.350 0.000 0.000 0.253 67 T C 1.783 176.551 174.700 0.113 0.000 1.218 67 T CA 2.325 64.633 62.100 0.346 0.000 1.155 67 T CB -0.410 68.718 68.868 0.433 0.000 0.855 67 T HN 0.279 nan 8.240 nan 0.000 0.435 68 K N 0.750 121.225 120.400 0.124 0.000 2.218 68 K HA -0.093 4.227 4.320 0.000 0.000 0.205 68 K C 2.549 179.219 176.600 0.116 0.000 1.046 68 K CA 1.153 57.510 56.287 0.116 0.000 0.933 68 K CB -0.303 32.282 32.500 0.141 0.000 0.728 68 K HN 0.408 nan 8.250 nan 0.000 0.454 69 A N 0.749 123.621 122.820 0.087 0.000 1.854 69 A HA -0.102 4.218 4.320 0.000 0.000 0.214 69 A C 2.244 179.846 177.584 0.029 0.000 1.192 69 A CA 1.235 53.344 52.037 0.120 0.000 0.611 69 A CB -0.624 18.488 19.000 0.187 0.000 0.832 69 A HN 0.072 nan 8.150 nan 0.000 0.442 70 V N 0.466 120.273 119.914 -0.179 0.000 2.660 70 V HA -0.232 3.888 4.120 0.000 0.000 0.257 70 V C 2.525 178.488 176.094 -0.219 0.000 1.088 70 V CA 1.611 63.671 62.300 -0.400 0.000 1.106 70 V CB -1.638 29.788 31.823 -0.662 0.000 0.686 70 V HN 0.645 nan 8.190 nan 0.000 0.481 71 G N 0.127 108.820 108.800 -0.179 0.000 2.705 71 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 71 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 71 G C 0.594 175.278 174.900 -0.361 0.000 1.321 71 G CA 0.332 45.220 45.100 -0.354 0.000 0.826 71 G HN 0.651 nan 8.290 nan 0.000 0.595 72 H N 0.974 120.043 119.070 -0.003 0.000 2.661 72 H HA 0.396 4.952 4.556 -0.000 0.000 0.290 72 H C 0.707 176.040 175.328 0.009 0.000 1.082 72 H CA -0.384 55.664 56.048 0.001 0.000 1.234 72 H CB 1.308 31.073 29.762 0.005 0.000 1.387 72 H HN 0.125 nan 8.280 nan 0.000 0.476 73 L N 0.799 122.071 121.223 0.082 0.000 2.209 73 L HA -0.070 4.270 4.340 0.000 0.000 0.207 73 L C 1.800 178.712 176.870 0.069 0.000 1.094 73 L CA 0.491 55.379 54.840 0.079 0.000 0.790 73 L CB -0.025 42.054 42.059 0.033 0.000 0.932 73 L HN 0.466 nan 8.230 nan 0.000 0.447 74 D N 0.218 120.653 120.400 0.059 0.000 2.149 74 D HA -0.176 4.464 4.640 0.000 0.000 0.198 74 D C 0.555 176.874 176.300 0.032 0.000 0.990 74 D CA 1.386 55.409 54.000 0.039 0.000 0.839 74 D CB 0.025 40.846 40.800 0.036 0.000 0.948 74 D HN 0.199 nan 8.370 nan 0.000 0.460 75 D N -0.186 120.241 120.400 0.046 0.000 2.483 75 D HA 0.158 4.799 4.640 0.000 0.000 0.281 75 D C 1.003 177.316 176.300 0.021 0.000 1.174 75 D CA -0.190 53.820 54.000 0.017 0.000 0.938 75 D CB 0.088 40.881 40.800 -0.011 0.000 1.002 75 D HN -0.043 nan 8.370 nan 0.000 0.501 76 L N 2.322 123.555 121.223 0.016 0.000 2.209 76 L HA 0.118 4.458 4.340 0.000 0.000 0.207 76 L C -0.574 176.276 176.870 -0.033 0.000 1.094 76 L CA 0.289 55.128 54.840 -0.002 0.000 0.790 76 L CB -0.913 41.135 42.059 -0.017 0.000 0.932 76 L HN 0.293 nan 8.230 nan 0.000 0.447 77 P HA -0.228 nan 4.420 nan 0.000 0.220 77 P C 1.386 178.662 177.300 -0.039 0.000 1.155 77 P CA 2.298 65.373 63.100 -0.042 0.000 0.880 77 P CB -0.085 31.595 31.700 -0.033 0.000 0.790 78 G N -1.296 107.482 108.800 -0.036 0.000 2.556 78 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 78 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 78 G C 1.405 176.279 174.900 -0.042 0.000 1.159 78 G CA 1.076 46.152 45.100 -0.040 0.000 0.828 78 G HN 0.388 nan 8.290 nan 0.000 0.553 79 T N -0.386 114.140 114.554 -0.047 0.000 3.098 79 T HA 0.169 4.519 4.350 0.000 0.000 0.266 79 T C 1.869 176.571 174.700 0.003 0.000 1.145 79 T CA 0.576 62.652 62.100 -0.039 0.000 1.092 79 T CB -0.129 68.710 68.868 -0.047 0.000 0.908 79 T HN 0.168 nan 8.240 nan 0.000 0.526 80 L N 1.037 122.256 121.223 -0.006 0.000 2.766 80 L HA 0.266 4.606 4.340 0.000 0.000 0.242 80 L C 2.566 179.433 176.870 -0.005 0.000 1.136 80 L CA 0.358 55.196 54.840 -0.003 0.000 0.933 80 L CB -0.034 42.004 42.059 -0.035 0.000 1.241 80 L HN 0.324 nan 8.230 nan 0.000 0.522 81 S N -1.066 114.627 115.700 -0.013 0.000 2.423 81 S HA -0.167 4.303 4.470 0.000 0.000 0.231 81 S C 1.337 175.939 174.600 0.003 0.000 1.014 81 S CA 0.999 59.190 58.200 -0.015 0.000 0.965 81 S CB -0.215 62.973 63.200 -0.019 0.000 0.785 81 S HN 0.381 nan 8.310 nan 0.000 0.495 82 D N 2.028 122.437 120.400 0.016 0.000 2.097 82 D HA -0.030 4.610 4.640 0.000 0.000 0.195 82 D C 1.961 178.289 176.300 0.047 0.000 0.989 82 D CA 1.200 55.217 54.000 0.029 0.000 0.827 82 D CB -0.296 40.523 40.800 0.031 0.000 0.966 82 D HN 0.405 nan 8.370 nan 0.000 0.456 83 L N 0.724 121.992 121.223 0.076 0.000 2.191 83 L HA -0.124 4.216 4.340 0.000 0.000 0.212 83 L C 2.546 179.529 176.870 0.188 0.000 1.103 83 L CA 0.533 55.475 54.840 0.171 0.000 0.769 83 L CB -0.264 41.932 42.059 0.228 0.000 0.908 83 L HN -0.025 nan 8.230 nan 0.000 0.438 84 S N -0.516 115.214 115.700 0.050 0.000 2.428 84 S HA -0.199 4.271 4.470 0.000 0.000 0.230 84 S C 1.559 176.116 174.600 -0.072 0.000 1.014 84 S CA 1.434 59.614 58.200 -0.034 0.000 0.957 84 S CB -0.078 63.067 63.200 -0.092 0.000 0.784 84 S HN 0.479 nan 8.310 nan 0.000 0.499 85 D N 0.208 120.603 120.400 -0.009 0.000 2.097 85 D HA -0.059 4.581 4.640 0.000 0.000 0.197 85 D C 1.916 178.219 176.300 0.005 0.000 0.984 85 D CA 1.094 55.116 54.000 0.037 0.000 0.826 85 D CB -0.134 40.715 40.800 0.082 0.000 0.973 85 D HN 0.357 nan 8.370 nan 0.000 0.460 86 L N 0.133 121.352 121.223 -0.007 0.000 1.973 86 L HA -0.149 4.191 4.340 0.000 0.000 0.208 86 L C 2.110 178.924 176.870 -0.093 0.000 1.073 86 L CA 1.682 56.486 54.840 -0.061 0.000 0.746 86 L CB -0.633 41.343 42.059 -0.137 0.000 0.891 86 L HN 0.219 nan 8.230 nan 0.000 0.433 87 H N -0.725 118.333 119.070 -0.020 0.000 2.541 87 H HA -0.060 4.497 4.556 0.000 0.000 0.289 87 H C 1.712 176.995 175.328 -0.076 0.000 1.054 87 H CA 1.180 57.236 56.048 0.014 0.000 1.250 87 H CB 0.095 29.934 29.762 0.130 0.000 1.369 87 H HN 0.584 nan 8.280 nan 0.000 0.578 88 A N -0.612 122.085 122.820 -0.205 0.000 2.026 88 A HA 0.039 4.359 4.320 0.000 0.000 0.201 88 A C 1.694 179.043 177.584 -0.391 0.000 1.318 88 A CA -0.064 51.643 52.037 -0.550 0.000 0.857 88 A CB 0.295 18.636 19.000 -1.100 0.000 0.939 88 A HN 0.285 nan 8.150 nan 0.000 0.476 89 H N 0.253 119.289 119.070 -0.058 0.000 2.439 89 H HA 0.186 4.741 4.556 -0.000 0.000 0.299 89 H C 1.508 176.841 175.328 0.009 0.000 1.033 89 H CA 1.169 57.209 56.048 -0.013 0.000 1.348 89 H CB 0.029 29.776 29.762 -0.024 0.000 1.449 89 H HN 0.433 nan 8.280 nan 0.000 0.544 90 K N 0.648 121.110 120.400 0.103 0.000 1.995 90 K HA 0.059 4.379 4.320 0.000 0.000 0.207 90 K C 2.268 178.901 176.600 0.054 0.000 1.041 90 K CA 0.765 57.086 56.287 0.057 0.000 0.942 90 K CB 0.025 32.534 32.500 0.016 0.000 0.731 90 K HN 0.040 nan 8.250 nan 0.000 0.439 91 L N 0.525 121.774 121.223 0.043 0.000 2.131 91 L HA 0.031 4.371 4.340 0.000 0.000 0.206 91 L C 0.129 177.116 176.870 0.194 0.000 1.087 91 L CA 0.198 55.096 54.840 0.095 0.000 0.767 91 L CB -0.304 41.791 42.059 0.062 0.000 0.917 91 L HN 0.201 nan 8.230 nan 0.000 0.441 92 R N 0.449 121.060 120.500 0.186 0.000 2.555 92 R HA -0.116 4.224 4.340 0.000 0.000 0.307 92 R C -1.170 175.381 176.300 0.419 0.000 1.019 92 R CA -0.146 56.136 56.100 0.304 0.000 0.859 92 R CB -1.629 28.836 30.300 0.275 0.000 2.370 92 R HN 0.055 nan 8.270 nan 0.000 0.504 93 V N 2.917 123.022 119.914 0.318 0.000 2.304 93 V HA 0.047 4.167 4.120 0.000 0.000 0.269 93 V C 0.739 176.945 176.094 0.186 0.000 1.036 93 V CA -0.647 61.643 62.300 -0.017 0.000 0.840 93 V CB 1.374 32.872 31.823 -0.542 0.000 1.036 93 V HN 0.459 nan 8.190 nan 0.000 0.466 94 D N 7.993 128.484 120.400 0.151 0.000 4.368 94 D HA -0.099 4.541 4.640 0.000 0.000 0.202 94 D C -1.074 175.219 176.300 -0.012 0.000 1.209 94 D CA -0.646 53.371 54.000 0.028 0.000 0.766 94 D CB 1.168 42.035 40.800 0.111 0.000 1.226 94 D HN 0.267 nan 8.370 nan 0.000 0.663 95 P HA -0.256 nan 4.420 nan 0.000 0.222 95 P C 1.706 179.093 177.300 0.145 0.000 1.157 95 P CA 0.956 64.220 63.100 0.274 0.000 0.905 95 P CB 0.101 31.870 31.700 0.116 0.000 0.792 96 V N -0.437 119.494 119.914 0.029 0.000 2.363 96 V HA -0.348 3.772 4.120 0.000 0.000 0.254 96 V C 2.004 178.054 176.094 -0.074 0.000 1.074 96 V CA 2.448 64.746 62.300 -0.004 0.000 1.069 96 V CB -1.739 30.086 31.823 0.003 0.000 0.659 96 V HN 0.235 nan 8.190 nan 0.000 0.455 97 N N -0.311 118.284 118.700 -0.174 0.000 2.120 97 N HA -0.157 4.584 4.740 0.000 0.000 0.188 97 N C 1.718 177.032 175.510 -0.326 0.000 1.024 97 N CA 1.448 54.314 53.050 -0.307 0.000 0.852 97 N CB -0.349 37.883 38.487 -0.424 0.000 1.003 97 N HN 0.407 nan 8.380 nan 0.000 0.424 98 F N 1.621 121.496 119.950 -0.124 0.000 2.115 98 F HA -0.215 4.312 4.527 0.000 0.000 0.300 98 F C 2.144 177.873 175.800 -0.118 0.000 1.092 98 F CA 1.272 59.197 58.000 -0.124 0.000 1.245 98 F CB -0.438 38.495 39.000 -0.111 0.000 0.995 98 F HN -0.038 nan 8.300 nan 0.000 0.481 99 K N 0.048 120.487 120.400 0.065 0.000 2.152 99 K HA -0.152 4.168 4.320 0.000 0.000 0.206 99 K C 1.969 178.520 176.600 -0.082 0.000 1.048 99 K CA 1.281 57.567 56.287 -0.000 0.000 0.933 99 K CB -0.385 32.105 32.500 -0.017 0.000 0.721 99 K HN 0.312 nan 8.250 nan 0.000 0.447 100 L N 0.411 121.494 121.223 -0.234 0.000 2.240 100 L HA -0.061 4.279 4.340 0.000 0.000 0.211 100 L C 2.267 178.941 176.870 -0.326 0.000 1.106 100 L CA 0.471 54.998 54.840 -0.521 0.000 0.793 100 L CB -0.224 41.293 42.059 -0.903 0.000 0.927 100 L HN 0.198 nan 8.230 nan 0.000 0.446 101 L N -0.783 120.327 121.223 -0.188 0.000 2.049 101 L HA -0.135 4.205 4.340 0.000 0.000 0.203 101 L C 2.669 179.525 176.870 -0.024 0.000 1.074 101 L CA 0.932 55.710 54.840 -0.103 0.000 0.749 101 L CB -0.126 41.892 42.059 -0.070 0.000 0.907 101 L HN 0.243 nan 8.230 nan 0.000 0.439 102 S N -0.476 115.229 115.700 0.009 0.000 2.432 102 S HA -0.429 4.042 4.470 0.000 0.000 0.266 102 S C 1.774 176.428 174.600 0.091 0.000 1.076 102 S CA 2.251 60.481 58.200 0.050 0.000 1.320 102 S CB -1.050 62.180 63.200 0.050 0.000 1.222 102 S HN 0.613 nan 8.310 nan 0.000 0.439 103 H N 1.318 120.392 119.070 0.007 0.000 2.368 103 H HA -0.129 4.427 4.556 0.000 0.000 0.292 103 H C 2.182 177.535 175.328 0.040 0.000 1.117 103 H CA 2.084 58.157 56.048 0.042 0.000 1.231 103 H CB -0.599 29.194 29.762 0.051 0.000 1.359 103 H HN 0.285 nan 8.280 nan 0.000 0.490 104 S N -0.460 115.234 115.700 -0.009 0.000 2.348 104 S HA -0.126 4.344 4.470 0.000 0.000 0.221 104 S C 2.074 176.632 174.600 -0.069 0.000 1.033 104 S CA 1.118 59.279 58.200 -0.065 0.000 1.010 104 S CB -0.373 62.802 63.200 -0.042 0.000 0.891 104 S HN 0.215 nan 8.310 nan 0.000 0.442 105 L N 1.814 123.039 121.223 0.002 0.000 1.951 105 L HA -0.170 4.170 4.340 0.000 0.000 0.222 105 L C 2.273 179.175 176.870 0.053 0.000 1.078 105 L CA 1.635 56.515 54.840 0.067 0.000 0.778 105 L CB -1.255 40.889 42.059 0.141 0.000 0.893 105 L HN 0.300 nan 8.230 nan 0.000 0.436 106 L N -1.358 119.914 121.223 0.083 0.000 2.077 106 L HA -0.416 3.924 4.340 0.000 0.000 0.231 106 L C 2.438 179.269 176.870 -0.066 0.000 1.100 106 L CA 1.902 56.817 54.840 0.125 0.000 0.819 106 L CB -0.993 41.144 42.059 0.130 0.000 0.913 106 L HN 0.185 nan 8.230 nan 0.000 0.446 107 V N -0.424 119.343 119.914 -0.246 0.000 2.231 107 V HA -0.357 3.763 4.120 0.000 0.000 0.248 107 V C 2.524 178.438 176.094 -0.300 0.000 1.054 107 V CA 2.649 64.744 62.300 -0.341 0.000 1.015 107 V CB -1.049 30.580 31.823 -0.325 0.000 0.638 107 V HN 0.579 nan 8.190 nan 0.000 0.444 108 T N 0.744 115.186 114.554 -0.187 0.000 2.699 108 T HA -0.189 4.161 4.350 0.000 0.000 0.268 108 T C 1.833 176.381 174.700 -0.253 0.000 1.036 108 T CA 1.776 63.776 62.100 -0.167 0.000 1.147 108 T CB -0.420 68.418 68.868 -0.051 0.000 0.862 108 T HN 0.284 nan 8.240 nan 0.000 0.446 109 L N 1.232 122.365 121.223 -0.150 0.000 1.951 109 L HA -0.249 4.091 4.340 0.000 0.000 0.222 109 L C 3.200 179.981 176.870 -0.149 0.000 1.078 109 L CA 1.961 56.766 54.840 -0.059 0.000 0.778 109 L CB -1.367 40.882 42.059 0.317 0.000 0.893 109 L HN 0.309 nan 8.230 nan 0.000 0.436 110 A N -0.572 121.976 122.820 -0.453 0.000 1.940 110 A HA -0.287 4.033 4.320 0.000 0.000 0.221 110 A C 2.377 179.710 177.584 -0.418 0.000 1.190 110 A CA 2.320 53.935 52.037 -0.703 0.000 0.647 110 A CB -1.338 16.999 19.000 -1.105 0.000 0.821 110 A HN 0.657 nan 8.150 nan 0.000 0.457 111 C N -1.929 117.112 119.300 -0.432 0.000 2.419 111 C HA -0.038 4.422 4.460 0.000 0.000 0.281 111 C C 2.314 176.978 174.990 -0.544 0.000 1.336 111 C CA 1.031 59.747 59.018 -0.504 0.000 1.770 111 C CB -1.374 25.981 27.740 -0.642 0.000 1.929 111 C HN 0.684 nan 8.230 nan 0.000 0.509 112 H N -1.446 117.487 119.070 -0.227 0.000 2.927 112 H HA 0.316 4.872 4.556 -0.000 0.000 0.255 112 H C 0.666 175.940 175.328 -0.089 0.000 0.974 112 H CA 0.578 56.527 56.048 -0.165 0.000 1.199 112 H CB 0.267 29.839 29.762 -0.317 0.000 1.447 112 H HN 0.355 nan 8.280 nan 0.000 0.467 113 L N 2.008 123.235 121.223 0.006 0.000 2.892 113 L HA 0.251 4.591 4.340 0.000 0.000 0.251 113 L C -1.913 175.000 176.870 0.072 0.000 1.339 113 L CA -1.357 53.520 54.840 0.061 0.000 0.900 113 L CB 1.366 43.483 42.059 0.097 0.000 1.246 113 L HN -0.119 nan 8.230 nan 0.000 0.524 114 P HA -0.202 nan 4.420 nan 0.000 0.215 114 P C 0.935 178.287 177.300 0.087 0.000 1.163 114 P CA 1.734 64.841 63.100 0.012 0.000 0.894 114 P CB 0.131 31.820 31.700 -0.017 0.000 0.791 115 N N -1.284 117.457 118.700 0.067 0.000 2.331 115 N HA -0.096 4.644 4.740 0.000 0.000 0.180 115 N C 1.075 176.631 175.510 0.076 0.000 1.019 115 N CA 0.578 53.666 53.050 0.064 0.000 0.881 115 N CB -0.331 38.181 38.487 0.042 0.000 0.972 115 N HN 0.203 nan 8.380 nan 0.000 0.435 116 D N 0.844 121.297 120.400 0.089 0.000 2.194 116 D HA -0.059 4.581 4.640 0.000 0.000 0.204 116 D C 0.461 176.812 176.300 0.085 0.000 0.964 116 D CA 0.450 54.493 54.000 0.071 0.000 0.846 116 D CB -0.238 40.597 40.800 0.059 0.000 0.962 116 D HN 0.144 nan 8.370 nan 0.000 0.490 117 F N 2.793 122.747 119.950 0.006 0.000 2.575 117 F HA -0.036 4.491 4.527 -0.000 0.000 0.380 117 F C 1.171 176.986 175.800 0.026 0.000 1.153 117 F CA -0.206 57.799 58.000 0.009 0.000 1.360 117 F CB -0.546 38.436 39.000 -0.031 0.000 1.722 117 F HN -0.223 nan 8.300 nan 0.000 0.647 118 T N -0.246 114.368 114.554 0.100 0.000 2.734 118 T HA 0.084 4.434 4.350 0.000 0.000 0.314 118 T C -1.465 173.290 174.700 0.092 0.000 1.057 118 T CA -1.283 60.873 62.100 0.093 0.000 1.047 118 T CB 1.095 69.986 68.868 0.039 0.000 0.991 118 T HN 0.086 nan 8.240 nan 0.000 0.540 119 P HA 0.000 nan 4.420 nan 0.000 0.213 119 P C 1.811 179.126 177.300 0.026 0.000 1.170 119 P CA 1.708 64.874 63.100 0.111 0.000 0.893 119 P CB -0.467 31.281 31.700 0.080 0.000 0.784 120 A N -0.645 122.174 122.820 -0.001 0.000 2.042 120 A HA -0.198 4.122 4.320 0.000 0.000 0.222 120 A C 2.178 179.731 177.584 -0.053 0.000 1.167 120 A CA 2.115 54.136 52.037 -0.027 0.000 0.649 120 A CB -1.806 17.182 19.000 -0.019 0.000 0.809 120 A HN 0.099 nan 8.150 nan 0.000 0.457 121 V N -1.182 118.685 119.914 -0.079 0.000 2.488 121 V HA -0.202 3.918 4.120 0.000 0.000 0.246 121 V C 2.323 178.280 176.094 -0.228 0.000 1.046 121 V CA 1.863 64.067 62.300 -0.159 0.000 1.053 121 V CB -1.188 30.504 31.823 -0.219 0.000 0.679 121 V HN 0.865 nan 8.190 nan 0.000 0.458 122 H N 1.211 120.065 119.070 -0.360 0.000 2.276 122 H HA -0.153 4.403 4.556 0.001 0.000 0.301 122 H C 2.329 177.600 175.328 -0.094 0.000 1.073 122 H CA 1.441 57.288 56.048 -0.336 0.000 1.311 122 H CB -0.038 29.740 29.762 0.027 0.000 1.379 122 H HN 0.334 nan 8.280 nan 0.000 0.494 123 A N 0.324 123.050 122.820 -0.156 0.000 2.054 123 A HA -0.299 4.021 4.320 0.000 0.000 0.225 123 A C 2.434 179.992 177.584 -0.043 0.000 1.209 123 A CA 2.439 54.398 52.037 -0.130 0.000 0.678 123 A CB -0.854 18.087 19.000 -0.099 0.000 0.823 123 A HN 0.571 nan 8.150 nan 0.000 0.484 124 S N -0.963 114.716 115.700 -0.035 0.000 2.357 124 S HA 0.145 4.615 4.470 0.000 0.000 0.209 124 S C 1.764 176.387 174.600 0.037 0.000 1.023 124 S CA 0.640 58.830 58.200 -0.016 0.000 0.933 124 S CB -0.607 62.562 63.200 -0.052 0.000 0.897 124 S HN 0.477 nan 8.310 nan 0.000 0.529 125 L N 1.785 123.015 121.223 0.013 0.000 2.058 125 L HA -0.335 4.005 4.340 0.000 0.000 0.226 125 L C 2.332 179.323 176.870 0.201 0.000 1.089 125 L CA 2.094 57.001 54.840 0.113 0.000 0.799 125 L CB -0.945 41.156 42.059 0.071 0.000 0.900 125 L HN 0.371 nan 8.230 nan 0.000 0.442 126 D N 0.017 120.517 120.400 0.166 0.000 2.242 126 D HA -0.257 4.383 4.640 0.000 0.000 0.193 126 D C 2.116 178.459 176.300 0.072 0.000 1.005 126 D CA 1.929 56.006 54.000 0.129 0.000 0.856 126 D CB -0.014 40.859 40.800 0.122 0.000 1.001 126 D HN 0.117 nan 8.370 nan 0.000 0.452 127 K N -1.131 119.301 120.400 0.053 0.000 2.189 127 K HA -0.213 4.107 4.320 0.000 0.000 0.207 127 K C 2.032 178.670 176.600 0.062 0.000 1.046 127 K CA 1.165 57.473 56.287 0.035 0.000 0.928 127 K CB -0.353 32.163 32.500 0.026 0.000 0.720 127 K HN 0.270 nan 8.250 nan 0.000 0.458 128 F N 1.170 121.089 119.950 -0.052 0.000 2.113 128 F HA -0.116 4.412 4.527 0.000 0.000 0.297 128 F C 1.639 177.391 175.800 -0.079 0.000 1.103 128 F CA 1.244 59.198 58.000 -0.078 0.000 1.248 128 F CB -0.278 38.659 39.000 -0.105 0.000 0.999 128 F HN -0.136 nan 8.300 nan 0.000 0.475 129 L N 0.150 121.229 121.223 -0.241 0.000 2.007 129 L HA -0.081 4.260 4.340 0.000 0.000 0.205 129 L C 2.875 179.586 176.870 -0.266 0.000 1.073 129 L CA 1.246 55.867 54.840 -0.364 0.000 0.744 129 L CB -1.406 40.593 42.059 -0.101 0.000 0.898 129 L HN 0.192 nan 8.230 nan 0.000 0.435 130 A N 0.283 123.027 122.820 -0.127 0.000 1.896 130 A HA -0.347 3.973 4.320 0.000 0.000 0.220 130 A C 1.943 179.432 177.584 -0.157 0.000 1.206 130 A CA 2.585 54.559 52.037 -0.104 0.000 0.647 130 A CB -1.059 17.911 19.000 -0.051 0.000 0.828 130 A HN 0.499 nan 8.150 nan 0.000 0.455 131 N N -0.440 118.161 118.700 -0.167 0.000 2.043 131 N HA -0.204 4.536 4.740 0.000 0.000 0.195 131 N C 1.581 176.918 175.510 -0.288 0.000 1.052 131 N CA 2.272 55.205 53.050 -0.196 0.000 0.891 131 N CB -0.802 37.578 38.487 -0.178 0.000 1.078 131 N HN 0.155 nan 8.380 nan 0.000 0.532 132 V N -0.093 119.540 119.914 -0.468 0.000 2.277 132 V HA -0.389 3.731 4.120 0.000 0.000 0.261 132 V C 2.446 178.316 176.094 -0.374 0.000 1.091 132 V CA 2.379 64.386 62.300 -0.488 0.000 1.090 132 V CB -1.055 30.360 31.823 -0.680 0.000 0.704 132 V HN 0.400 nan 8.190 nan 0.000 0.455 133 S N -0.930 114.562 115.700 -0.346 0.000 2.353 133 S HA -0.223 4.247 4.470 0.000 0.000 0.222 133 S C 2.010 176.332 174.600 -0.464 0.000 1.035 133 S CA 2.101 60.061 58.200 -0.400 0.000 1.025 133 S CB -0.467 62.595 63.200 -0.231 0.000 0.902 133 S HN 0.837 nan 8.310 nan 0.000 0.440 134 T N 2.172 116.549 114.554 -0.296 0.000 2.635 134 T HA -0.128 4.222 4.350 0.000 0.000 0.267 134 T C 1.899 176.451 174.700 -0.247 0.000 1.040 134 T CA 1.583 63.545 62.100 -0.231 0.000 1.156 134 T CB -0.929 67.850 68.868 -0.148 0.000 0.863 134 T HN 0.215 nan 8.240 nan 0.000 0.430 135 V N 2.172 121.949 119.914 -0.228 0.000 2.222 135 V HA -0.232 3.888 4.120 0.000 0.000 0.252 135 V C 2.504 178.451 176.094 -0.246 0.000 1.060 135 V CA 1.855 64.037 62.300 -0.196 0.000 1.027 135 V CB -1.008 30.715 31.823 -0.167 0.000 0.644 135 V HN 0.476 nan 8.190 nan 0.000 0.448 136 L N 0.735 121.746 121.223 -0.354 0.000 2.661 136 L HA -0.136 4.204 4.340 0.000 0.000 0.236 136 L C 1.745 178.325 176.870 -0.484 0.000 1.176 136 L CA 1.718 56.296 54.840 -0.437 0.000 0.836 136 L CB -0.938 40.733 42.059 -0.647 0.000 0.960 136 L HN 0.747 nan 8.230 nan 0.000 0.455 137 T N -8.441 105.879 114.554 -0.391 0.000 3.262 137 T HA 0.125 4.475 4.350 0.000 0.000 0.300 137 T C 1.438 176.069 174.700 -0.116 0.000 0.959 137 T CA 0.107 62.067 62.100 -0.232 0.000 0.936 137 T CB 0.509 69.292 68.868 -0.141 0.000 1.169 137 T HN -0.053 nan 8.240 nan 0.000 0.532 138 S N 2.204 117.820 115.700 -0.141 0.000 2.380 138 S HA -0.118 4.352 4.470 0.000 0.000 0.229 138 S C 1.916 176.482 174.600 -0.055 0.000 1.043 138 S CA 1.408 59.560 58.200 -0.080 0.000 1.038 138 S CB -0.224 62.929 63.200 -0.079 0.000 0.872 138 S HN 0.559 nan 8.310 nan 0.000 0.456 139 K N -0.151 120.174 120.400 -0.124 0.000 2.288 139 K HA -0.004 4.316 4.320 0.000 0.000 0.201 139 K C -0.273 176.288 176.600 -0.065 0.000 1.048 139 K CA 0.396 56.625 56.287 -0.096 0.000 0.956 139 K CB -0.098 32.322 32.500 -0.133 0.000 0.746 139 K HN 0.385 nan 8.250 nan 0.000 0.461 140 Y N 3.177 123.456 120.300 -0.034 0.000 2.525 140 Y HA -0.045 4.505 4.550 -0.001 0.000 0.337 140 Y C 0.481 176.386 175.900 0.008 0.000 1.248 140 Y CA 0.114 58.216 58.100 0.003 0.000 1.882 140 Y CB -1.330 37.133 38.460 0.005 0.000 1.811 140 Y HN 0.165 nan 8.280 nan 0.000 0.434 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.344 30.300 0.073 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535