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 2cx5_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLSPSARRVQ GALETRGFGH LKVVELPAST RTAKEAAQAV GAEVGQIVKS DATA SEQUENCE LVFVGEKGAY LFLVSGKNRL DLGKATRLVG GPLRQATPEE VRELTGFAIG DATA SEQUENCE GVPPVGHNTP LPAYLDEDLL GYPEVWAAGG TPRALFRATP KELLALTGAQ DATA SEQUENCE VADLKEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 L N 2.886 124.127 121.223 0.031 0.000 2.453 3 L HA 0.363 4.701 4.340 -0.003 0.000 0.272 3 L C 1.277 178.170 176.870 0.039 0.000 1.182 3 L CA -0.250 54.614 54.840 0.039 0.000 0.858 3 L CB 0.860 42.944 42.059 0.042 0.000 1.120 3 L HN 0.980 nan 8.230 nan 0.000 0.474 4 S N 2.668 118.396 115.700 0.047 0.000 2.600 4 S HA 0.179 4.647 4.470 -0.003 0.000 0.265 4 S C -1.847 172.786 174.600 0.055 0.000 1.325 4 S CA -1.117 57.112 58.200 0.048 0.000 1.002 4 S CB 0.953 64.186 63.200 0.056 0.000 0.921 4 S HN 0.419 nan 8.310 nan 0.000 0.554 5 P HA -0.095 nan 4.420 nan 0.000 0.216 5 P C 1.787 179.134 177.300 0.080 0.000 1.150 5 P CA 1.380 64.509 63.100 0.048 0.000 0.837 5 P CB -0.085 31.634 31.700 0.030 0.000 0.786 6 S N -0.913 114.851 115.700 0.107 0.000 2.368 6 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 6 S C 1.962 176.692 174.600 0.216 0.000 1.030 6 S CA 1.405 59.726 58.200 0.201 0.000 0.999 6 S CB -0.964 62.363 63.200 0.211 0.000 0.844 6 S HN 0.066 nan 8.310 nan 0.000 0.459 7 A N 1.455 124.356 122.820 0.135 0.000 1.930 7 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 7 A C 2.224 179.857 177.584 0.082 0.000 1.175 7 A CA 1.182 53.282 52.037 0.104 0.000 0.627 7 A CB -0.524 18.526 19.000 0.084 0.000 0.815 7 A HN 0.607 nan 8.150 nan 0.000 0.443 8 R N -0.735 119.810 120.500 0.075 0.000 2.115 8 R HA -0.045 4.293 4.340 -0.003 0.000 0.230 8 R C 2.369 178.705 176.300 0.061 0.000 1.111 8 R CA 1.246 57.377 56.100 0.052 0.000 0.976 8 R CB -0.228 30.097 30.300 0.041 0.000 0.870 8 R HN 0.490 nan 8.270 nan 0.000 0.445 9 R N 0.006 120.573 120.500 0.112 0.000 2.081 9 R HA -0.091 4.247 4.340 -0.003 0.000 0.235 9 R C 2.231 178.617 176.300 0.142 0.000 1.131 9 R CA 1.356 57.546 56.100 0.150 0.000 0.960 9 R CB -0.295 30.155 30.300 0.251 0.000 0.856 9 R HN 0.052 nan 8.270 nan 0.000 0.436 10 V N 0.692 120.676 119.914 0.117 0.000 2.379 10 V HA -0.231 3.888 4.120 -0.003 0.000 0.245 10 V C 2.302 178.327 176.094 -0.116 0.000 1.044 10 V CA 1.745 64.031 62.300 -0.024 0.000 1.036 10 V CB -0.476 31.305 31.823 -0.069 0.000 0.664 10 V HN 0.244 nan 8.190 nan 0.000 0.453 11 Q N 1.155 120.908 119.800 -0.078 0.000 2.096 11 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 11 Q C 2.163 178.116 176.000 -0.078 0.000 0.982 11 Q CA 2.332 58.073 55.803 -0.103 0.000 0.850 11 Q CB -1.006 27.705 28.738 -0.045 0.000 0.901 11 Q HN 0.561 nan 8.270 nan 0.000 0.422 12 G N -0.341 108.440 108.800 -0.031 0.000 2.422 12 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.218 12 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.218 12 G C 1.466 176.351 174.900 -0.025 0.000 1.146 12 G CA 0.905 45.995 45.100 -0.016 0.000 0.769 12 G HN 0.531 nan 8.290 nan 0.000 0.547 13 A N 0.473 123.273 122.820 -0.032 0.000 1.933 13 A HA 0.124 4.442 4.320 -0.003 0.000 0.218 13 A C 2.422 179.957 177.584 -0.082 0.000 1.175 13 A CA 1.160 53.170 52.037 -0.044 0.000 0.628 13 A CB -0.325 18.649 19.000 -0.043 0.000 0.814 13 A HN 0.362 nan 8.150 nan 0.000 0.444 14 L N -0.705 120.431 121.223 -0.145 0.000 2.027 14 L HA -0.183 4.155 4.340 -0.003 0.000 0.206 14 L C 2.614 179.471 176.870 -0.021 0.000 1.074 14 L CA 1.604 56.354 54.840 -0.150 0.000 0.745 14 L CB -0.678 41.192 42.059 -0.314 0.000 0.898 14 L HN 0.468 nan 8.230 nan 0.000 0.433 15 E N -0.430 119.747 120.200 -0.038 0.000 2.077 15 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 15 E C 1.981 178.586 176.600 0.008 0.000 0.989 15 E CA 1.720 58.115 56.400 -0.008 0.000 0.800 15 E CB -0.238 29.451 29.700 -0.017 0.000 0.746 15 E HN 0.401 nan 8.360 nan 0.000 0.452 16 T N 0.655 115.212 114.554 0.005 0.000 3.035 16 T HA -0.015 4.333 4.350 -0.003 0.000 0.268 16 T C 1.485 176.203 174.700 0.030 0.000 1.109 16 T CA 0.665 62.771 62.100 0.010 0.000 1.119 16 T CB 0.000 68.871 68.868 0.004 0.000 0.900 16 T HN 0.063 nan 8.240 nan 0.000 0.503 17 R N -0.057 120.482 120.500 0.066 0.000 2.334 17 R HA 0.305 4.643 4.340 -0.003 0.000 0.216 17 R C 1.535 177.956 176.300 0.202 0.000 0.905 17 R CA 0.370 56.550 56.100 0.134 0.000 1.064 17 R CB 0.558 30.940 30.300 0.137 0.000 1.046 17 R HN 0.362 nan 8.270 nan 0.000 0.508 18 G N 0.284 109.134 108.800 0.082 0.000 2.157 18 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.239 18 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.239 18 G C 0.090 174.821 174.900 -0.283 0.000 0.982 18 G CA -0.427 44.611 45.100 -0.104 0.000 0.650 18 G HN 0.296 nan 8.290 nan 0.000 0.527 19 F N 1.403 121.353 119.950 0.000 0.000 2.928 19 F HA 0.475 5.001 4.527 -0.002 0.000 0.337 19 F C 1.901 177.607 175.800 -0.156 0.000 1.259 19 F CA -0.037 57.948 58.000 -0.026 0.000 1.267 19 F CB 0.737 39.659 39.000 -0.130 0.000 0.986 19 F HN 0.116 nan 8.300 nan 0.000 0.507 20 G N -0.190 108.649 108.800 0.064 0.000 2.535 20 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 20 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 20 G C 1.592 176.498 174.900 0.010 0.000 1.122 20 G CA 0.815 45.920 45.100 0.008 0.000 0.769 20 G HN 0.573 nan 8.290 nan 0.000 0.549 21 H N -0.503 118.564 119.070 -0.005 0.000 2.529 21 H HA 0.176 4.730 4.556 -0.003 0.000 0.277 21 H C 0.881 176.218 175.328 0.015 0.000 0.999 21 H CA -0.133 55.915 56.048 -0.000 0.000 1.256 21 H CB -0.413 29.344 29.762 -0.007 0.000 1.402 21 H HN 0.171 nan 8.280 nan 0.000 0.566 22 L N 2.032 122.971 121.223 -0.473 0.000 2.397 22 L HA 0.223 4.561 4.340 -0.003 0.000 0.271 22 L C 0.131 176.911 176.870 -0.151 0.000 1.148 22 L CA -0.151 54.512 54.840 -0.294 0.000 0.825 22 L CB 0.723 42.585 42.059 -0.328 0.000 1.117 22 L HN 0.005 nan 8.230 nan 0.000 0.456 23 K N 2.754 123.124 120.400 -0.049 0.000 2.426 23 K HA 0.421 4.739 4.320 -0.003 0.000 0.254 23 K C -0.931 175.718 176.600 0.082 0.000 0.936 23 K CA -0.717 55.571 56.287 0.001 0.000 0.801 23 K CB 2.374 34.897 32.500 0.037 0.000 1.139 23 K HN 0.199 nan 8.250 nan 0.000 0.424 24 V N 2.898 122.847 119.914 0.059 0.000 2.555 24 V HA 0.188 4.306 4.120 -0.003 0.000 0.286 24 V C 0.187 176.365 176.094 0.140 0.000 1.044 24 V CA -0.635 61.750 62.300 0.141 0.000 1.026 24 V CB 1.328 33.199 31.823 0.080 0.000 0.981 24 V HN 0.379 nan 8.190 nan 0.000 0.480 25 V N 4.070 124.095 119.914 0.186 0.000 2.513 25 V HA 0.414 4.532 4.120 -0.003 0.000 0.299 25 V C -0.121 176.034 176.094 0.102 0.000 1.035 25 V CA -0.759 61.627 62.300 0.144 0.000 0.889 25 V CB 1.849 33.784 31.823 0.187 0.000 0.988 25 V HN 0.957 nan 8.190 nan 0.000 0.440 26 E N 3.733 123.975 120.200 0.069 0.000 2.174 26 E HA 0.625 4.974 4.350 -0.003 0.000 0.282 26 E C -1.092 175.523 176.600 0.026 0.000 0.992 26 E CA -0.255 56.174 56.400 0.048 0.000 0.803 26 E CB 1.004 30.730 29.700 0.043 0.000 1.090 26 E HN 0.574 nan 8.360 nan 0.000 0.396 27 L N 4.579 125.810 121.223 0.013 0.000 2.335 27 L HA 0.607 4.945 4.340 -0.003 0.000 0.268 27 L C -1.971 174.896 176.870 -0.006 0.000 1.016 27 L CA -2.713 52.121 54.840 -0.010 0.000 0.805 27 L CB 0.901 42.942 42.059 -0.030 0.000 1.311 27 L HN 0.513 nan 8.230 nan 0.000 0.456 28 P HA -0.037 nan 4.420 nan 0.000 0.264 28 P C 0.036 177.333 177.300 -0.005 0.000 1.183 28 P CA 0.158 63.252 63.100 -0.010 0.000 0.763 28 P CB 0.735 32.424 31.700 -0.018 0.000 0.807 29 A N 3.097 125.917 122.820 0.001 0.000 2.076 29 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 29 A C 1.996 179.581 177.584 0.001 0.000 1.160 29 A CA 1.990 54.029 52.037 0.005 0.000 0.653 29 A CB -1.252 17.752 19.000 0.007 0.000 0.801 29 A HN 0.598 nan 8.150 nan 0.000 0.455 30 S N -0.902 114.796 115.700 -0.004 0.000 2.522 30 S HA -0.007 4.461 4.470 -0.003 0.000 0.227 30 S C 0.802 175.396 174.600 -0.009 0.000 0.986 30 S CA 0.696 58.893 58.200 -0.006 0.000 0.929 30 S CB -0.913 62.282 63.200 -0.008 0.000 0.769 30 S HN 0.378 nan 8.310 nan 0.000 0.529 31 T N 2.935 117.481 114.554 -0.013 0.000 2.831 31 T HA 0.207 4.555 4.350 -0.003 0.000 0.291 31 T C 0.850 175.543 174.700 -0.012 0.000 0.981 31 T CA 0.162 62.250 62.100 -0.019 0.000 1.174 31 T CB 0.516 69.368 68.868 -0.026 0.000 0.929 31 T HN 0.417 nan 8.240 nan 0.000 0.532 32 R N 0.716 121.208 120.500 -0.013 0.000 2.507 32 R HA 0.136 4.474 4.340 -0.003 0.000 0.230 32 R C 1.031 177.326 176.300 -0.008 0.000 0.897 32 R CA 0.079 56.175 56.100 -0.007 0.000 1.006 32 R CB 0.819 31.116 30.300 -0.004 0.000 1.341 32 R HN 0.748 nan 8.270 nan 0.000 0.604 33 T N -3.749 110.796 114.554 -0.016 0.000 2.926 33 T HA 0.582 4.930 4.350 -0.003 0.000 0.289 33 T C 1.076 175.760 174.700 -0.026 0.000 1.054 33 T CA -0.314 61.776 62.100 -0.016 0.000 1.015 33 T CB 2.102 70.961 68.868 -0.015 0.000 1.167 33 T HN -0.028 nan 8.240 nan 0.000 0.526 34 A N 0.682 123.488 122.820 -0.023 0.000 1.902 34 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 34 A C 2.278 179.832 177.584 -0.051 0.000 1.181 34 A CA 1.896 53.912 52.037 -0.034 0.000 0.623 34 A CB -0.954 18.033 19.000 -0.022 0.000 0.818 34 A HN 0.958 nan 8.150 nan 0.000 0.443 35 K N -0.170 120.205 120.400 -0.041 0.000 2.057 35 K HA -0.201 4.118 4.320 -0.003 0.000 0.207 35 K C 1.891 178.454 176.600 -0.063 0.000 1.049 35 K CA 1.770 58.029 56.287 -0.047 0.000 0.931 35 K CB -0.182 32.299 32.500 -0.032 0.000 0.714 35 K HN 0.634 nan 8.250 nan 0.000 0.440 36 E N -0.147 120.020 120.200 -0.055 0.000 2.072 36 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 36 E C 1.966 178.513 176.600 -0.089 0.000 0.985 36 E CA 0.955 57.318 56.400 -0.062 0.000 0.801 36 E CB -0.088 29.585 29.700 -0.045 0.000 0.750 36 E HN 0.424 nan 8.360 nan 0.000 0.452 37 A N 1.586 124.351 122.820 -0.093 0.000 1.877 37 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 37 A C 2.421 179.879 177.584 -0.210 0.000 1.186 37 A CA 1.802 53.762 52.037 -0.128 0.000 0.620 37 A CB -0.784 18.157 19.000 -0.098 0.000 0.822 37 A HN 0.301 nan 8.150 nan 0.000 0.443 38 A N -0.816 121.888 122.820 -0.194 0.000 1.908 38 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 38 A C 2.225 179.660 177.584 -0.248 0.000 1.181 38 A CA 1.951 53.836 52.037 -0.253 0.000 0.627 38 A CB -0.625 18.276 19.000 -0.165 0.000 0.818 38 A HN 0.697 nan 8.150 nan 0.000 0.445 39 Q N -0.615 119.084 119.800 -0.168 0.000 2.119 39 Q HA -0.085 4.253 4.340 -0.003 0.000 0.201 39 Q C 2.083 177.987 176.000 -0.161 0.000 0.972 39 Q CA 1.374 57.094 55.803 -0.138 0.000 0.847 39 Q CB -0.334 28.349 28.738 -0.092 0.000 0.903 39 Q HN 0.599 nan 8.270 nan 0.000 0.433 40 A N 0.344 123.056 122.820 -0.179 0.000 2.070 40 A HA -0.090 4.228 4.320 -0.003 0.000 0.220 40 A C 1.765 179.203 177.584 -0.243 0.000 1.159 40 A CA 1.482 53.414 52.037 -0.174 0.000 0.656 40 A CB -0.215 18.694 19.000 -0.151 0.000 0.800 40 A HN 0.433 nan 8.150 nan 0.000 0.453 41 V N -4.925 114.752 119.914 -0.394 0.000 3.380 41 V HA 0.581 4.699 4.120 -0.003 0.000 0.307 41 V C 1.022 176.874 176.094 -0.403 0.000 1.434 41 V CA 0.336 62.309 62.300 -0.545 0.000 1.075 41 V CB -0.759 30.293 31.823 -1.286 0.000 0.954 41 V HN 1.408 nan 8.190 nan 0.000 0.444 42 G N 0.360 109.000 108.800 -0.265 0.000 2.246 42 G HA2 0.072 4.031 3.960 -0.003 0.000 0.273 42 G HA3 0.072 4.031 3.960 -0.003 0.000 0.273 42 G C 0.178 174.998 174.900 -0.134 0.000 1.055 42 G CA 0.531 45.541 45.100 -0.150 0.000 0.851 42 G HN 1.696 nan 8.290 nan 0.000 0.500 43 A N -0.834 121.855 122.820 -0.218 0.000 2.346 43 A HA 0.870 5.188 4.320 -0.003 0.000 0.313 43 A C 0.100 177.617 177.584 -0.113 0.000 1.140 43 A CA -0.611 51.338 52.037 -0.147 0.000 0.826 43 A CB 1.080 19.923 19.000 -0.262 0.000 1.332 43 A HN 0.418 nan 8.150 nan 0.000 0.457 44 E N 0.018 120.173 120.200 -0.075 0.000 2.301 44 E HA 0.228 4.577 4.350 -0.003 0.000 0.275 44 E C 0.763 177.311 176.600 -0.086 0.000 1.030 44 E CA -0.459 55.914 56.400 -0.046 0.000 0.852 44 E CB 1.828 31.547 29.700 0.031 0.000 1.060 44 E HN 0.410 nan 8.360 nan 0.000 0.401 45 V N 3.940 123.822 119.914 -0.054 0.000 2.527 45 V HA -0.230 3.888 4.120 -0.003 0.000 0.255 45 V C 1.725 177.788 176.094 -0.051 0.000 1.081 45 V CA 2.650 64.918 62.300 -0.053 0.000 1.092 45 V CB -0.563 31.244 31.823 -0.025 0.000 0.673 45 V HN 0.928 nan 8.190 nan 0.000 0.470 46 G N -1.621 107.162 108.800 -0.030 0.000 2.509 46 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 46 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 46 G C 1.325 176.094 174.900 -0.218 0.000 1.124 46 G CA 0.656 45.762 45.100 0.010 0.000 0.776 46 G HN 0.629 nan 8.290 nan 0.000 0.547 47 Q N -0.533 119.006 119.800 -0.436 0.000 2.425 47 Q HA 0.183 4.521 4.340 -0.003 0.000 0.204 47 Q C 0.321 176.236 176.000 -0.142 0.000 0.933 47 Q CA -0.170 55.327 55.803 -0.509 0.000 0.939 47 Q CB 0.488 28.962 28.738 -0.440 0.000 1.044 47 Q HN 0.298 nan 8.270 nan 0.000 0.513 48 I N 1.855 122.374 120.570 -0.086 0.000 2.533 48 I HA 0.022 4.190 4.170 -0.003 0.000 0.284 48 I C -0.014 176.084 176.117 -0.031 0.000 1.109 48 I CA -0.010 61.271 61.300 -0.032 0.000 1.412 48 I CB 0.862 38.838 38.000 -0.040 0.000 1.396 48 I HN -0.171 nan 8.210 nan 0.000 0.543 49 V N 8.132 128.021 119.914 -0.041 0.000 2.350 49 V HA 0.240 4.358 4.120 -0.003 0.000 0.276 49 V C 0.400 176.486 176.094 -0.013 0.000 1.028 49 V CA -0.892 61.388 62.300 -0.034 0.000 0.860 49 V CB 0.860 32.636 31.823 -0.079 0.000 0.990 49 V HN 0.595 nan 8.190 nan 0.000 0.453 50 K N 3.008 123.423 120.400 0.025 0.000 2.248 50 K HA 0.435 4.753 4.320 -0.003 0.000 0.281 50 K C -0.078 176.571 176.600 0.081 0.000 1.054 50 K CA -0.187 56.128 56.287 0.047 0.000 0.903 50 K CB 1.216 33.752 32.500 0.061 0.000 1.077 50 K HN 0.562 nan 8.250 nan 0.000 0.474 51 S N 4.170 119.918 115.700 0.079 0.000 2.592 51 S HA 0.235 4.703 4.470 -0.003 0.000 0.305 51 S C -0.011 174.679 174.600 0.149 0.000 1.118 51 S CA -0.673 57.596 58.200 0.115 0.000 1.075 51 S CB -0.144 63.115 63.200 0.098 0.000 1.107 51 S HN 0.354 nan 8.310 nan 0.000 0.503 52 L N 2.941 124.305 121.223 0.234 0.000 2.334 52 L HA 0.572 4.910 4.340 -0.003 0.000 0.277 52 L C -0.327 176.787 176.870 0.407 0.000 1.075 52 L CA -0.849 54.178 54.840 0.311 0.000 0.804 52 L CB 0.949 43.269 42.059 0.435 0.000 1.174 52 L HN 0.208 nan 8.230 nan 0.000 0.438 53 V N 2.896 122.979 119.914 0.283 0.000 2.409 53 V HA 0.475 4.594 4.120 -0.003 0.000 0.291 53 V C -0.521 175.694 176.094 0.201 0.000 1.020 53 V CA -0.384 62.075 62.300 0.266 0.000 0.848 53 V CB 1.344 33.211 31.823 0.074 0.000 0.990 53 V HN 0.384 nan 8.190 nan 0.000 0.430 54 F N 2.835 122.965 119.950 0.300 0.000 2.593 54 F HA 0.758 5.283 4.527 -0.003 0.000 0.320 54 F C -0.069 175.910 175.800 0.297 0.000 1.060 54 F CA -0.953 57.208 58.000 0.268 0.000 0.940 54 F CB 2.302 41.472 39.000 0.283 0.000 1.268 54 F HN 0.174 nan 8.300 nan 0.000 0.475 55 V N 1.489 121.618 119.914 0.357 0.000 2.495 55 V HA 0.841 4.960 4.120 -0.003 0.000 0.298 55 V C 0.122 176.403 176.094 0.312 0.000 1.031 55 V CA -0.590 61.877 62.300 0.278 0.000 0.871 55 V CB 1.215 33.117 31.823 0.132 0.000 0.988 55 V HN 0.915 nan 8.190 nan 0.000 0.432 56 G N 2.195 111.210 108.800 0.359 0.000 3.016 56 G HA2 0.532 4.490 3.960 -0.003 0.000 0.270 56 G HA3 0.532 4.490 3.960 -0.003 0.000 0.270 56 G C 0.188 175.213 174.900 0.209 0.000 1.352 56 G CA -0.359 44.929 45.100 0.314 0.000 1.060 56 G HN 0.663 nan 8.290 nan 0.000 0.538 57 E N -0.513 119.788 120.200 0.169 0.000 2.274 57 E HA -0.051 4.297 4.350 -0.003 0.000 0.194 57 E C 1.575 178.241 176.600 0.110 0.000 0.996 57 E CA 0.806 57.275 56.400 0.115 0.000 0.840 57 E CB 0.131 29.886 29.700 0.091 0.000 0.772 57 E HN 0.378 nan 8.360 nan 0.000 0.491 58 K N -0.192 120.301 120.400 0.155 0.000 2.367 58 K HA 0.206 4.525 4.320 -0.003 0.000 0.194 58 K C 0.482 177.107 176.600 0.042 0.000 1.027 58 K CA 0.262 56.619 56.287 0.116 0.000 1.075 58 K CB 1.485 34.085 32.500 0.168 0.000 0.845 58 K HN 0.133 nan 8.250 nan 0.000 0.529 59 G N 0.264 109.079 108.800 0.024 0.000 2.352 59 G HA2 0.380 4.338 3.960 -0.003 0.000 0.283 59 G HA3 0.380 4.338 3.960 -0.003 0.000 0.283 59 G C -1.765 173.026 174.900 -0.180 0.000 1.308 59 G CA -0.559 44.470 45.100 -0.118 0.000 0.892 59 G HN 0.095 nan 8.290 nan 0.000 0.504 60 A N -0.996 121.663 122.820 -0.268 0.000 2.320 60 A HA 0.945 5.263 4.320 -0.003 0.000 0.334 60 A C -1.303 176.049 177.584 -0.388 0.000 1.147 60 A CA -0.498 51.455 52.037 -0.141 0.000 0.820 60 A CB 0.978 19.962 19.000 -0.026 0.000 1.218 60 A HN 1.174 nan 8.150 nan 0.000 0.482 61 Y N -0.379 120.019 120.300 0.164 0.000 2.545 61 Y HA 0.570 5.118 4.550 -0.003 0.000 0.348 61 Y C -0.346 175.614 175.900 0.099 0.000 1.002 61 Y CA -0.712 57.438 58.100 0.084 0.000 1.039 61 Y CB 1.935 40.439 38.460 0.074 0.000 1.271 61 Y HN 0.510 nan 8.280 nan 0.000 0.467 62 L N 2.902 124.190 121.223 0.109 0.000 2.296 62 L HA 0.477 4.815 4.340 -0.003 0.000 0.286 62 L C -1.390 175.459 176.870 -0.035 0.000 1.023 62 L CA -0.424 54.488 54.840 0.120 0.000 0.812 62 L CB 0.811 42.929 42.059 0.098 0.000 1.223 62 L HN 0.511 nan 8.230 nan 0.000 0.421 63 F N 4.214 124.310 119.950 0.244 0.000 2.375 63 F HA 0.394 4.919 4.527 -0.002 0.000 0.361 63 F C -0.034 175.848 175.800 0.138 0.000 1.117 63 F CA -0.452 57.659 58.000 0.184 0.000 1.037 63 F CB 1.187 40.237 39.000 0.084 0.000 1.192 63 F HN 0.211 nan 8.300 nan 0.000 0.452 64 L N 5.437 126.790 121.223 0.217 0.000 2.282 64 L HA 0.460 4.799 4.340 -0.003 0.000 0.287 64 L C -0.572 176.383 176.870 0.141 0.000 1.075 64 L CA -0.554 54.371 54.840 0.143 0.000 0.839 64 L CB 0.294 42.402 42.059 0.080 0.000 1.219 64 L HN 0.285 nan 8.230 nan 0.000 0.434 65 V N 1.786 121.778 119.914 0.131 0.000 2.581 65 V HA 0.283 4.401 4.120 -0.003 0.000 0.303 65 V C 0.437 176.576 176.094 0.073 0.000 1.041 65 V CA -0.607 61.756 62.300 0.105 0.000 0.907 65 V CB 1.982 33.868 31.823 0.105 0.000 0.994 65 V HN 0.750 nan 8.190 nan 0.000 0.442 66 S N 2.991 118.735 115.700 0.073 0.000 2.560 66 S HA 0.185 4.654 4.470 -0.003 0.000 0.284 66 S C 1.542 176.170 174.600 0.047 0.000 1.327 66 S CA 0.248 58.488 58.200 0.066 0.000 1.055 66 S CB 1.019 64.284 63.200 0.108 0.000 0.868 66 S HN 1.116 nan 8.310 nan 0.000 0.506 67 G N 3.529 112.344 108.800 0.025 0.000 2.501 67 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.220 67 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.220 67 G C 1.163 176.077 174.900 0.023 0.000 1.114 67 G CA 0.963 46.071 45.100 0.015 0.000 0.757 67 G HN 0.869 nan 8.290 nan 0.000 0.559 68 K N -0.736 119.688 120.400 0.040 0.000 2.374 68 K HA 0.208 4.526 4.320 -0.003 0.000 0.196 68 K C 0.046 176.669 176.600 0.039 0.000 1.023 68 K CA -0.323 55.989 56.287 0.042 0.000 1.103 68 K CB 0.329 32.868 32.500 0.065 0.000 0.848 68 K HN 0.043 nan 8.250 nan 0.000 0.528 69 N N 1.164 119.888 118.700 0.040 0.000 2.457 69 N HA 0.364 5.102 4.740 -0.003 0.000 0.290 69 N C -1.043 174.481 175.510 0.023 0.000 1.232 69 N CA -0.694 52.374 53.050 0.030 0.000 0.852 69 N CB 1.473 39.981 38.487 0.035 0.000 1.313 69 N HN 0.009 nan 8.380 nan 0.000 0.522 70 R N 0.411 120.916 120.500 0.008 0.000 2.740 70 R HA 0.402 4.740 4.340 -0.003 0.000 0.282 70 R C -0.719 175.565 176.300 -0.027 0.000 0.969 70 R CA -1.027 55.073 56.100 0.001 0.000 0.918 70 R CB 2.043 32.341 30.300 -0.003 0.000 1.175 70 R HN 0.357 nan 8.270 nan 0.000 0.464 71 L N 2.300 123.494 121.223 -0.048 0.000 2.410 71 L HA 0.092 4.430 4.340 -0.003 0.000 0.273 71 L C -0.064 176.702 176.870 -0.174 0.000 1.152 71 L CA 0.454 55.210 54.840 -0.141 0.000 0.855 71 L CB 0.459 42.371 42.059 -0.244 0.000 1.129 71 L HN 0.450 nan 8.230 nan 0.000 0.463 72 D N 4.798 125.082 120.400 -0.193 0.000 2.347 72 D HA 0.080 4.718 4.640 -0.003 0.000 0.235 72 D C 1.111 177.247 176.300 -0.273 0.000 1.149 72 D CA -0.128 53.766 54.000 -0.177 0.000 0.850 72 D CB 0.903 41.624 40.800 -0.132 0.000 1.061 72 D HN 0.675 nan 8.370 nan 0.000 0.487 73 L N 3.255 124.325 121.223 -0.256 0.000 2.191 73 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 73 L C 2.352 179.073 176.870 -0.249 0.000 1.103 73 L CA 1.115 55.769 54.840 -0.310 0.000 0.769 73 L CB -0.217 41.727 42.059 -0.192 0.000 0.908 73 L HN 0.488 nan 8.230 nan 0.000 0.438 74 G N 0.139 108.833 108.800 -0.176 0.000 2.402 74 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 74 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 74 G C 1.710 176.514 174.900 -0.159 0.000 1.162 74 G CA 0.348 45.365 45.100 -0.138 0.000 0.777 74 G HN 0.295 nan 8.290 nan 0.000 0.539 75 K N 0.583 120.877 120.400 -0.177 0.000 2.057 75 K HA 0.077 4.396 4.320 -0.003 0.000 0.206 75 K C 2.957 179.415 176.600 -0.236 0.000 1.050 75 K CA 0.965 57.148 56.287 -0.174 0.000 0.935 75 K CB -0.216 32.194 32.500 -0.150 0.000 0.715 75 K HN 0.253 nan 8.250 nan 0.000 0.439 76 A N 1.446 124.054 122.820 -0.353 0.000 1.877 76 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 76 A C 2.330 179.719 177.584 -0.324 0.000 1.186 76 A CA 2.344 54.099 52.037 -0.470 0.000 0.620 76 A CB -1.205 17.155 19.000 -1.067 0.000 0.822 76 A HN 0.498 nan 8.150 nan 0.000 0.443 77 T N -2.248 112.143 114.554 -0.272 0.000 2.867 77 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 77 T C 1.961 176.578 174.700 -0.139 0.000 1.057 77 T CA 1.256 63.251 62.100 -0.174 0.000 1.136 77 T CB -0.331 68.464 68.868 -0.122 0.000 0.874 77 T HN 0.498 nan 8.240 nan 0.000 0.466 78 R N 0.814 121.229 120.500 -0.142 0.000 2.066 78 R HA 0.054 4.392 4.340 -0.003 0.000 0.232 78 R C 2.491 178.721 176.300 -0.117 0.000 1.131 78 R CA 1.168 57.203 56.100 -0.107 0.000 0.955 78 R CB -0.523 29.718 30.300 -0.098 0.000 0.851 78 R HN 0.437 nan 8.270 nan 0.000 0.432 79 L N 0.261 121.374 121.223 -0.184 0.000 2.042 79 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 79 L C 2.380 179.154 176.870 -0.160 0.000 1.076 79 L CA 1.066 55.768 54.840 -0.230 0.000 0.749 79 L CB -0.266 41.469 42.059 -0.540 0.000 0.893 79 L HN 0.070 nan 8.230 nan 0.000 0.432 80 V N -0.562 119.226 119.914 -0.211 0.000 2.871 80 V HA 0.061 4.179 4.120 -0.003 0.000 0.256 80 V C 1.611 177.680 176.094 -0.042 0.000 1.082 80 V CA 1.186 63.379 62.300 -0.178 0.000 1.105 80 V CB -0.365 31.190 31.823 -0.448 0.000 0.713 80 V HN 0.730 nan 8.190 nan 0.000 0.473 81 G N -0.460 108.312 108.800 -0.047 0.000 2.132 81 G HA2 0.004 3.963 3.960 -0.003 0.000 0.234 81 G HA3 0.004 3.963 3.960 -0.003 0.000 0.234 81 G C 0.327 175.230 174.900 0.005 0.000 0.989 81 G CA 0.154 45.249 45.100 -0.008 0.000 0.676 81 G HN 1.259 nan 8.290 nan 0.000 0.522 82 G N -1.096 107.700 108.800 -0.006 0.000 2.506 82 G HA2 0.800 4.758 3.960 -0.003 0.000 0.292 82 G HA3 0.800 4.758 3.960 -0.003 0.000 0.292 82 G C -3.073 171.832 174.900 0.009 0.000 1.425 82 G CA 0.014 45.124 45.100 0.016 0.000 0.788 82 G HN 0.392 nan 8.290 nan 0.000 0.490 83 P HA 0.432 nan 4.420 nan 0.000 0.272 83 P C -0.741 176.600 177.300 0.068 0.000 1.230 83 P CA -0.088 63.030 63.100 0.029 0.000 0.788 83 P CB 1.379 33.100 31.700 0.035 0.000 0.949 84 L N 1.199 122.469 121.223 0.078 0.000 2.401 84 L HA 0.577 4.915 4.340 -0.003 0.000 0.266 84 L C 0.436 177.447 176.870 0.235 0.000 0.991 84 L CA -0.851 54.096 54.840 0.177 0.000 0.818 84 L CB 2.711 44.841 42.059 0.119 0.000 1.321 84 L HN 0.377 nan 8.230 nan 0.000 0.413 85 R N 2.077 122.736 120.500 0.265 0.000 2.534 85 R HA 0.313 4.651 4.340 -0.003 0.000 0.301 85 R C -0.791 175.508 176.300 -0.002 0.000 0.961 85 R CA -0.598 55.588 56.100 0.144 0.000 0.871 85 R CB 1.925 32.267 30.300 0.071 0.000 1.170 85 R HN 0.641 nan 8.270 nan 0.000 0.446 86 Q N 2.963 122.601 119.800 -0.271 0.000 2.289 86 Q HA 0.198 4.536 4.340 -0.003 0.000 0.273 86 Q C -0.687 175.076 176.000 -0.394 0.000 1.029 86 Q CA -0.085 55.215 55.803 -0.838 0.000 0.896 86 Q CB 0.971 29.319 28.738 -0.651 0.000 1.182 86 Q HN 0.707 nan 8.270 nan 0.000 0.385 87 A N 3.741 126.349 122.820 -0.355 0.000 2.498 87 A HA 0.190 4.508 4.320 -0.003 0.000 0.239 87 A C 0.361 177.865 177.584 -0.134 0.000 1.068 87 A CA 0.193 52.137 52.037 -0.155 0.000 0.766 87 A CB 0.120 19.064 19.000 -0.092 0.000 1.003 87 A HN 0.858 nan 8.150 nan 0.000 0.497 88 T N 0.594 115.100 114.554 -0.080 0.000 2.828 88 T HA 0.354 4.702 4.350 -0.003 0.000 0.290 88 T C -1.842 172.830 174.700 -0.047 0.000 1.019 88 T CA -1.135 60.929 62.100 -0.061 0.000 1.031 88 T CB 0.548 69.392 68.868 -0.039 0.000 1.001 88 T HN 0.341 nan 8.240 nan 0.000 0.531 89 P HA -0.115 nan 4.420 nan 0.000 0.216 89 P C 1.279 178.568 177.300 -0.018 0.000 1.150 89 P CA 1.123 64.210 63.100 -0.022 0.000 0.843 89 P CB 0.055 31.745 31.700 -0.015 0.000 0.787 90 E N -0.305 119.884 120.200 -0.020 0.000 2.051 90 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 90 E C 1.949 178.537 176.600 -0.019 0.000 0.991 90 E CA 1.245 57.634 56.400 -0.018 0.000 0.799 90 E CB -0.849 28.841 29.700 -0.016 0.000 0.748 90 E HN 0.417 nan 8.360 nan 0.000 0.449 91 E N 0.100 120.286 120.200 -0.022 0.000 2.077 91 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 91 E C 2.109 178.695 176.600 -0.023 0.000 0.989 91 E CA 1.144 57.531 56.400 -0.021 0.000 0.800 91 E CB -0.053 29.633 29.700 -0.023 0.000 0.746 91 E HN 0.053 nan 8.360 nan 0.000 0.452 92 V N 1.338 121.237 119.914 -0.026 0.000 2.287 92 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 92 V C 2.482 178.569 176.094 -0.011 0.000 1.053 92 V CA 2.159 64.446 62.300 -0.022 0.000 1.027 92 V CB -0.502 31.312 31.823 -0.014 0.000 0.646 92 V HN 0.218 nan 8.190 nan 0.000 0.447 93 R N 0.051 120.547 120.500 -0.007 0.000 2.096 93 R HA -0.196 4.143 4.340 -0.003 0.000 0.235 93 R C 2.228 178.510 176.300 -0.029 0.000 1.127 93 R CA 1.937 58.028 56.100 -0.015 0.000 0.968 93 R CB -0.205 30.081 30.300 -0.023 0.000 0.861 93 R HN 0.632 nan 8.270 nan 0.000 0.440 94 E N 0.247 120.432 120.200 -0.024 0.000 2.077 94 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 94 E C 2.018 178.608 176.600 -0.018 0.000 0.989 94 E CA 1.486 57.872 56.400 -0.022 0.000 0.800 94 E CB -0.022 29.667 29.700 -0.018 0.000 0.746 94 E HN 0.360 nan 8.360 nan 0.000 0.452 95 L N 0.134 121.344 121.223 -0.021 0.000 2.068 95 L HA -0.080 4.258 4.340 -0.003 0.000 0.204 95 L C 2.781 179.636 176.870 -0.025 0.000 1.076 95 L CA 1.544 56.370 54.840 -0.024 0.000 0.753 95 L CB -0.382 41.653 42.059 -0.040 0.000 0.910 95 L HN 0.266 nan 8.230 nan 0.000 0.439 96 T N -4.296 110.222 114.554 -0.060 0.000 3.040 96 T HA 0.224 4.573 4.350 -0.003 0.000 0.252 96 T C 1.516 176.331 174.700 0.191 0.000 1.064 96 T CA 0.626 62.699 62.100 -0.046 0.000 1.110 96 T CB 0.687 69.427 68.868 -0.213 0.000 0.921 96 T HN 0.436 nan 8.240 nan 0.000 0.480 97 G N 0.640 109.449 108.800 0.014 0.000 2.175 97 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.244 97 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.244 97 G C -0.097 174.522 174.900 -0.468 0.000 0.982 97 G CA 0.141 45.108 45.100 -0.220 0.000 0.641 97 G HN 0.568 nan 8.290 nan 0.000 0.527 98 F N 0.220 120.177 119.950 0.012 0.000 2.679 98 F HA 0.851 5.376 4.527 -0.003 0.000 0.341 98 F C 0.494 176.295 175.800 0.001 0.000 1.095 98 F CA -0.553 57.459 58.000 0.020 0.000 1.004 98 F CB 1.553 40.582 39.000 0.048 0.000 1.388 98 F HN 0.298 nan 8.300 nan 0.000 0.505 99 A N 0.660 123.616 122.820 0.227 0.000 2.325 99 A HA 0.689 5.007 4.320 -0.003 0.000 0.333 99 A C -0.486 177.154 177.584 0.093 0.000 1.155 99 A CA -0.721 51.383 52.037 0.113 0.000 0.814 99 A CB 0.378 19.425 19.000 0.079 0.000 1.206 99 A HN 0.675 nan 8.150 nan 0.000 0.482 100 I N 1.479 122.080 120.570 0.052 0.000 2.906 100 I HA 0.112 4.280 4.170 -0.003 0.000 0.302 100 I C 1.532 177.672 176.117 0.038 0.000 1.220 100 I CA 2.177 63.499 61.300 0.035 0.000 1.441 100 I CB 0.189 38.196 38.000 0.011 0.000 1.336 100 I HN 1.117 nan 8.210 nan 0.000 0.565 101 G N 4.369 113.190 108.800 0.036 0.000 2.254 101 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.225 101 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.225 101 G C 0.786 175.705 174.900 0.031 0.000 1.003 101 G CA -0.023 45.095 45.100 0.030 0.000 0.622 101 G HN 1.031 nan 8.290 nan 0.000 0.507 102 G N -0.310 108.517 108.800 0.045 0.000 3.829 102 G HA2 0.490 4.449 3.960 -0.003 0.000 0.279 102 G HA3 0.490 4.449 3.960 -0.003 0.000 0.279 102 G C 0.265 175.162 174.900 -0.005 0.000 1.008 102 G CA 0.643 45.765 45.100 0.036 0.000 0.840 102 G HN 0.967 nan 8.290 nan 0.000 0.474 103 V N 3.940 123.861 119.914 0.012 0.000 2.493 103 V HA 0.162 4.280 4.120 -0.003 0.000 0.292 103 V C -1.419 174.634 176.094 -0.068 0.000 1.016 103 V CA -0.823 61.464 62.300 -0.022 0.000 1.097 103 V CB 0.915 32.758 31.823 0.032 0.000 0.947 103 V HN 0.209 nan 8.190 nan 0.000 0.479 104 P HA 0.294 nan 4.420 nan 0.000 0.278 104 P C -2.270 175.094 177.300 0.106 0.000 1.258 104 P CA -2.031 61.019 63.100 -0.085 0.000 0.811 104 P CB 1.030 32.556 31.700 -0.291 0.000 1.063 105 P HA -0.008 nan 4.420 nan 0.000 0.241 105 P C 0.317 177.557 177.300 -0.101 0.000 1.191 105 P CA 0.718 63.866 63.100 0.080 0.000 0.771 105 P CB 0.231 31.960 31.700 0.048 0.000 0.929 106 V N -6.542 113.226 119.914 -0.243 0.000 3.206 106 V HA 0.872 4.990 4.120 -0.003 0.000 0.305 106 V C 0.443 176.281 176.094 -0.427 0.000 1.257 106 V CA -0.495 61.527 62.300 -0.463 0.000 1.057 106 V CB 0.866 32.538 31.823 -0.253 0.000 1.075 106 V HN 0.094 nan 8.190 nan 0.000 0.443 107 G N 0.152 108.767 108.800 -0.307 0.000 2.165 107 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.226 107 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.226 107 G C -0.176 174.856 174.900 0.220 0.000 1.035 107 G CA 0.486 45.585 45.100 -0.001 0.000 0.744 107 G HN 1.344 nan 8.290 nan 0.000 0.501 108 H N -0.799 118.356 119.070 0.142 0.000 2.499 108 H HA 0.375 4.929 4.556 -0.003 0.000 0.352 108 H C 1.256 176.627 175.328 0.072 0.000 1.237 108 H CA -0.686 55.444 56.048 0.137 0.000 1.343 108 H CB 0.708 30.528 29.762 0.097 0.000 1.578 108 H HN 0.045 nan 8.280 nan 0.000 0.577 109 N N -0.031 118.783 118.700 0.190 0.000 2.459 109 N HA -0.066 4.672 4.740 -0.003 0.000 0.181 109 N C 0.137 175.689 175.510 0.070 0.000 1.046 109 N CA 0.843 53.944 53.050 0.084 0.000 0.904 109 N CB 0.382 38.892 38.487 0.038 0.000 0.964 109 N HN 0.450 nan 8.380 nan 0.000 0.444 110 T N 0.882 115.495 114.554 0.099 0.000 3.041 110 T HA 0.253 4.601 4.350 -0.003 0.000 0.321 110 T C -3.052 171.701 174.700 0.088 0.000 1.184 110 T CA -1.598 60.539 62.100 0.061 0.000 1.050 110 T CB 2.084 70.969 68.868 0.028 0.000 1.159 110 T HN -0.176 nan 8.240 nan 0.000 0.469 111 P HA 0.310 nan 4.420 nan 0.000 0.271 111 P C -0.830 176.485 177.300 0.024 0.000 1.233 111 P CA -0.271 62.849 63.100 0.032 0.000 0.764 111 P CB 0.421 32.119 31.700 -0.004 0.000 0.825 112 L N 6.392 127.654 121.223 0.064 0.000 2.309 112 L HA 0.445 4.783 4.340 -0.003 0.000 0.282 112 L C -2.004 174.840 176.870 -0.044 0.000 1.036 112 L CA -2.504 52.340 54.840 0.007 0.000 0.806 112 L CB 1.110 43.207 42.059 0.064 0.000 1.220 112 L HN 0.165 nan 8.230 nan 0.000 0.429 113 P HA 0.224 nan 4.420 nan 0.000 0.268 113 P C -1.016 176.180 177.300 -0.174 0.000 1.205 113 P CA -0.057 62.957 63.100 -0.143 0.000 0.771 113 P CB 0.962 32.591 31.700 -0.118 0.000 0.858 114 A N 2.656 125.298 122.820 -0.298 0.000 2.469 114 A HA 0.749 5.067 4.320 -0.003 0.000 0.299 114 A C -1.706 175.549 177.584 -0.549 0.000 1.098 114 A CA -0.491 51.356 52.037 -0.316 0.000 0.737 114 A CB 1.075 19.994 19.000 -0.136 0.000 1.312 114 A HN 0.451 nan 8.150 nan 0.000 0.414 115 Y N -0.144 120.019 120.300 -0.229 0.000 2.409 115 Y HA 0.604 5.153 4.550 -0.002 0.000 0.343 115 Y C -0.400 175.473 175.900 -0.046 0.000 0.973 115 Y CA -0.602 57.409 58.100 -0.149 0.000 1.064 115 Y CB 2.255 40.586 38.460 -0.215 0.000 1.207 115 Y HN 0.637 nan 8.280 nan 0.000 0.452 116 L N 3.715 125.021 121.223 0.137 0.000 2.305 116 L HA 0.431 4.769 4.340 -0.003 0.000 0.284 116 L C -0.517 176.422 176.870 0.115 0.000 1.013 116 L CA -0.568 54.334 54.840 0.103 0.000 0.819 116 L CB 0.938 43.028 42.059 0.052 0.000 1.227 116 L HN 0.581 nan 8.230 nan 0.000 0.417 117 D N 3.575 124.045 120.400 0.116 0.000 2.479 117 D HA -0.111 4.527 4.640 -0.003 0.000 0.257 117 D C 1.218 177.565 176.300 0.079 0.000 1.230 117 D CA 0.750 54.808 54.000 0.097 0.000 0.912 117 D CB 0.906 41.763 40.800 0.095 0.000 1.130 117 D HN 0.784 nan 8.370 nan 0.000 0.515 118 E N 2.482 122.720 120.200 0.063 0.000 2.219 118 E HA -0.266 4.082 4.350 -0.003 0.000 0.198 118 E C 0.673 177.299 176.600 0.043 0.000 0.998 118 E CA 0.967 57.395 56.400 0.047 0.000 0.818 118 E CB -0.002 29.717 29.700 0.032 0.000 0.741 118 E HN 0.378 nan 8.360 nan 0.000 0.477 119 D N 0.996 121.427 120.400 0.052 0.000 2.218 119 D HA -0.088 4.550 4.640 -0.003 0.000 0.204 119 D C 1.895 178.263 176.300 0.114 0.000 0.976 119 D CA 0.699 54.730 54.000 0.052 0.000 0.853 119 D CB -0.109 40.733 40.800 0.072 0.000 0.939 119 D HN 0.275 nan 8.370 nan 0.000 0.481 120 L N -0.269 121.045 121.223 0.152 0.000 2.275 120 L HA -0.124 4.214 4.340 -0.003 0.000 0.215 120 L C 1.588 178.582 176.870 0.206 0.000 1.119 120 L CA 0.226 55.202 54.840 0.227 0.000 0.790 120 L CB -0.041 42.093 42.059 0.127 0.000 0.919 120 L HN 0.049 nan 8.230 nan 0.000 0.443 121 L N -0.462 120.819 121.223 0.097 0.000 2.610 121 L HA 0.026 4.364 4.340 -0.003 0.000 0.232 121 L C 2.091 178.966 176.870 0.007 0.000 1.149 121 L CA 0.814 55.688 54.840 0.057 0.000 0.872 121 L CB -0.801 41.276 42.059 0.029 0.000 0.992 121 L HN 0.082 nan 8.230 nan 0.000 0.447 122 G N -1.970 106.784 108.800 -0.076 0.000 3.262 122 G HA2 0.039 3.997 3.960 -0.003 0.000 0.228 122 G HA3 0.039 3.997 3.960 -0.003 0.000 0.228 122 G C -0.288 174.312 174.900 -0.500 0.000 1.197 122 G CA 0.044 44.957 45.100 -0.312 0.000 0.819 122 G HN 0.230 nan 8.290 nan 0.000 0.531 123 Y N -1.533 118.775 120.300 0.013 0.000 2.581 123 Y HA 0.375 4.923 4.550 -0.003 0.000 0.345 123 Y C -1.614 174.291 175.900 0.008 0.000 1.036 123 Y CA -2.188 55.922 58.100 0.017 0.000 1.042 123 Y CB 2.203 40.679 38.460 0.027 0.000 1.289 123 Y HN -0.139 nan 8.280 nan 0.000 0.471 124 P HA -0.052 nan 4.420 nan 0.000 0.227 124 P C -0.671 176.663 177.300 0.056 0.000 1.161 124 P CA 1.101 64.255 63.100 0.090 0.000 0.788 124 P CB 0.921 32.667 31.700 0.076 0.000 0.822 125 E N -0.515 119.720 120.200 0.057 0.000 2.372 125 E HA 0.484 4.832 4.350 -0.003 0.000 0.279 125 E C -1.112 175.414 176.600 -0.123 0.000 0.946 125 E CA -1.141 55.216 56.400 -0.072 0.000 0.769 125 E CB 2.501 32.119 29.700 -0.138 0.000 1.230 125 E HN -0.145 nan 8.360 nan 0.000 0.442 126 V N -1.694 118.068 119.914 -0.253 0.000 3.102 126 V HA 0.740 4.858 4.120 -0.003 0.000 0.312 126 V C -1.616 174.207 176.094 -0.452 0.000 1.135 126 V CA -0.977 61.177 62.300 -0.243 0.000 1.022 126 V CB 1.475 33.212 31.823 -0.144 0.000 1.056 126 V HN 0.791 nan 8.190 nan 0.000 0.436 127 W N 1.384 122.535 121.300 -0.247 0.000 2.362 127 W HA 0.857 5.516 4.660 -0.002 0.000 0.316 127 W C 0.223 176.515 176.519 -0.379 0.000 1.024 127 W CA -0.097 57.069 57.345 -0.298 0.000 1.270 127 W CB 1.815 31.149 29.460 -0.210 0.000 1.273 127 W HN 0.988 nan 8.180 nan 0.000 0.424 128 A N 2.183 124.695 122.820 -0.513 0.000 2.269 128 A HA 0.900 5.218 4.320 -0.003 0.000 0.319 128 A C -0.062 177.283 177.584 -0.398 0.000 1.110 128 A CA -0.726 50.984 52.037 -0.545 0.000 0.847 128 A CB 0.553 19.033 19.000 -0.867 0.000 1.161 128 A HN 0.739 nan 8.150 nan 0.000 0.497 129 A N -0.124 122.594 122.820 -0.171 0.000 2.425 129 A HA 0.490 4.808 4.320 -0.003 0.000 0.249 129 A C 1.007 178.627 177.584 0.059 0.000 1.084 129 A CA 0.234 52.246 52.037 -0.043 0.000 0.781 129 A CB -0.087 18.894 19.000 -0.032 0.000 1.019 129 A HN 1.693 nan 8.150 nan 0.000 0.490 130 G N 0.072 108.930 108.800 0.098 0.000 3.702 130 G HA2 0.468 4.427 3.960 -0.003 0.000 0.288 130 G HA3 0.468 4.427 3.960 -0.003 0.000 0.288 130 G C 0.953 175.865 174.900 0.019 0.000 1.193 130 G CA 0.500 45.684 45.100 0.139 0.000 0.952 130 G HN 2.171 nan 8.290 nan 0.000 0.544 131 G N -0.530 108.206 108.800 -0.105 0.000 2.259 131 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.217 131 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.217 131 G C 0.469 175.444 174.900 0.126 0.000 1.001 131 G CA 0.608 45.650 45.100 -0.096 0.000 0.627 131 G HN 1.574 nan 8.290 nan 0.000 0.501 132 T N -3.217 111.386 114.554 0.082 0.000 2.787 132 T HA 0.686 5.035 4.350 -0.003 0.000 0.297 132 T C -2.714 172.014 174.700 0.048 0.000 1.221 132 T CA -0.620 61.531 62.100 0.084 0.000 1.006 132 T CB 2.455 71.375 68.868 0.087 0.000 1.328 132 T HN -0.111 nan 8.240 nan 0.000 0.509 133 P HA 0.198 nan 4.420 nan 0.000 0.237 133 P C 0.645 177.953 177.300 0.013 0.000 1.178 133 P CA 0.365 63.476 63.100 0.019 0.000 0.766 133 P CB 0.027 31.737 31.700 0.015 0.000 0.876 134 R N -0.748 119.767 120.500 0.025 0.000 2.515 134 R HA 0.532 4.870 4.340 -0.003 0.000 0.294 134 R C 0.143 176.462 176.300 0.031 0.000 1.021 134 R CA -0.154 55.958 56.100 0.020 0.000 1.081 134 R CB 0.507 30.821 30.300 0.024 0.000 1.263 134 R HN 0.059 nan 8.270 nan 0.000 0.557 135 A N 0.793 123.638 122.820 0.041 0.000 2.574 135 A HA 0.723 5.042 4.320 -0.003 0.000 0.297 135 A C -1.378 176.259 177.584 0.089 0.000 1.062 135 A CA -0.623 51.456 52.037 0.070 0.000 0.686 135 A CB 1.469 20.522 19.000 0.088 0.000 1.285 135 A HN 0.133 nan 8.150 nan 0.000 0.403 136 L N 0.727 122.038 121.223 0.147 0.000 2.479 136 L HA 0.806 5.144 4.340 -0.003 0.000 0.255 136 L C -1.258 175.828 176.870 0.361 0.000 1.026 136 L CA -0.724 54.237 54.840 0.202 0.000 0.842 136 L CB 2.475 44.665 42.059 0.218 0.000 1.444 136 L HN 0.890 nan 8.230 nan 0.000 0.409 137 F N -0.687 119.379 119.950 0.193 0.000 2.581 137 F HA 0.682 5.207 4.527 -0.002 0.000 0.311 137 F C -0.613 175.072 175.800 -0.191 0.000 1.113 137 F CA -0.945 57.084 58.000 0.049 0.000 0.935 137 F CB 1.380 40.354 39.000 -0.043 0.000 1.232 137 F HN 0.364 nan 8.300 nan 0.000 0.445 138 R N 2.736 122.958 120.500 -0.463 0.000 2.490 138 R HA 0.841 5.179 4.340 -0.003 0.000 0.278 138 R C -1.289 174.758 176.300 -0.421 0.000 1.069 138 R CA -0.216 55.250 56.100 -1.057 0.000 1.080 138 R CB 1.062 30.496 30.300 -1.443 0.000 1.030 138 R HN 1.146 nan 8.270 nan 0.000 0.491 139 A N 1.935 124.494 122.820 -0.434 0.000 2.589 139 A HA 0.352 4.671 4.320 -0.003 0.000 0.296 139 A C -0.697 176.791 177.584 -0.161 0.000 1.062 139 A CA -0.748 51.185 52.037 -0.174 0.000 0.686 139 A CB 1.433 20.396 19.000 -0.062 0.000 1.282 139 A HN 0.814 nan 8.150 nan 0.000 0.404 140 T N -0.202 114.318 114.554 -0.056 0.000 2.882 140 T HA 0.499 4.847 4.350 -0.003 0.000 0.287 140 T C -1.978 172.711 174.700 -0.017 0.000 1.014 140 T CA -1.272 60.812 62.100 -0.026 0.000 1.049 140 T CB 0.903 69.785 68.868 0.024 0.000 1.001 140 T HN 0.213 nan 8.240 nan 0.000 0.525 141 P HA -0.083 nan 4.420 nan 0.000 0.216 141 P C 1.543 178.849 177.300 0.010 0.000 1.150 141 P CA 1.025 64.130 63.100 0.008 0.000 0.837 141 P CB 0.088 31.810 31.700 0.037 0.000 0.786 142 K N 0.371 120.787 120.400 0.027 0.000 2.063 142 K HA -0.208 4.111 4.320 -0.003 0.000 0.208 142 K C 1.843 178.474 176.600 0.053 0.000 1.048 142 K CA 1.634 57.945 56.287 0.041 0.000 0.928 142 K CB -0.227 32.305 32.500 0.055 0.000 0.713 142 K HN 0.108 nan 8.250 nan 0.000 0.442 143 E N 0.774 121.013 120.200 0.065 0.000 2.106 143 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 143 E C 2.097 178.621 176.600 -0.128 0.000 0.984 143 E CA 0.864 57.305 56.400 0.068 0.000 0.806 143 E CB -0.074 29.714 29.700 0.148 0.000 0.750 143 E HN 0.308 nan 8.360 nan 0.000 0.458 144 L N 0.904 122.076 121.223 -0.086 0.000 2.012 144 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 144 L C 2.259 179.065 176.870 -0.106 0.000 1.073 144 L CA 1.160 55.937 54.840 -0.106 0.000 0.748 144 L CB -0.100 41.917 42.059 -0.071 0.000 0.891 144 L HN 0.208 nan 8.230 nan 0.000 0.431 145 L N -0.623 120.565 121.223 -0.058 0.000 2.046 145 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 145 L C 2.778 179.617 176.870 -0.050 0.000 1.077 145 L CA 1.170 55.985 54.840 -0.042 0.000 0.747 145 L CB -0.687 41.367 42.059 -0.010 0.000 0.896 145 L HN 0.317 nan 8.230 nan 0.000 0.432 146 A N -0.250 122.547 122.820 -0.038 0.000 1.930 146 A HA -0.131 4.188 4.320 -0.003 0.000 0.217 146 A C 2.251 179.776 177.584 -0.098 0.000 1.175 146 A CA 1.206 53.254 52.037 0.018 0.000 0.627 146 A CB -0.557 18.570 19.000 0.213 0.000 0.815 146 A HN 0.341 nan 8.150 nan 0.000 0.443 147 L N -0.281 120.723 121.223 -0.364 0.000 2.093 147 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 147 L C 2.859 179.604 176.870 -0.208 0.000 1.085 147 L CA 1.857 56.425 54.840 -0.453 0.000 0.755 147 L CB -0.319 41.386 42.059 -0.590 0.000 0.904 147 L HN 0.668 nan 8.230 nan 0.000 0.435 148 T N -4.976 109.486 114.554 -0.154 0.000 3.037 148 T HA 0.179 4.527 4.350 -0.003 0.000 0.252 148 T C 1.485 176.133 174.700 -0.087 0.000 1.073 148 T CA 0.453 62.488 62.100 -0.108 0.000 1.091 148 T CB 0.481 69.297 68.868 -0.087 0.000 0.935 148 T HN 0.389 nan 8.240 nan 0.000 0.488 149 G N 1.831 110.587 108.800 -0.073 0.000 2.168 149 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.257 149 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.257 149 G C 0.332 175.179 174.900 -0.089 0.000 0.997 149 G CA 0.096 45.158 45.100 -0.062 0.000 0.708 149 G HN 1.203 nan 8.290 nan 0.000 0.520 150 A N -0.626 122.137 122.820 -0.094 0.000 2.425 150 A HA 0.589 4.907 4.320 -0.003 0.000 0.242 150 A C 0.604 178.128 177.584 -0.102 0.000 1.077 150 A CA 0.374 52.335 52.037 -0.126 0.000 0.781 150 A CB 0.317 19.265 19.000 -0.086 0.000 1.020 150 A HN 0.569 nan 8.150 nan 0.000 0.494 151 Q N 0.561 120.273 119.800 -0.146 0.000 2.278 151 Q HA 0.434 4.772 4.340 -0.003 0.000 0.257 151 Q C -0.111 175.924 176.000 0.058 0.000 0.928 151 Q CA -0.758 55.021 55.803 -0.039 0.000 0.932 151 Q CB 1.664 30.384 28.738 -0.030 0.000 1.221 151 Q HN 0.725 nan 8.270 nan 0.000 0.434 152 V N -0.022 119.927 119.914 0.058 0.000 2.740 152 V HA 0.696 4.814 4.120 -0.003 0.000 0.303 152 V C -0.077 176.082 176.094 0.110 0.000 1.054 152 V CA -0.209 62.136 62.300 0.075 0.000 1.106 152 V CB 0.480 32.332 31.823 0.048 0.000 0.957 152 V HN 0.814 nan 8.190 nan 0.000 0.486 153 A N 2.849 125.738 122.820 0.115 0.000 2.609 153 A HA 0.632 4.950 4.320 -0.003 0.000 0.291 153 A C -0.966 176.653 177.584 0.058 0.000 1.096 153 A CA -0.500 51.596 52.037 0.098 0.000 0.684 153 A CB 1.653 20.736 19.000 0.139 0.000 1.282 153 A HN 0.972 nan 8.150 nan 0.000 0.412 154 D N 1.047 121.462 120.400 0.024 0.000 2.365 154 D HA 0.471 5.109 4.640 -0.003 0.000 0.237 154 D C 0.311 176.603 176.300 -0.013 0.000 1.190 154 D CA 0.120 54.122 54.000 0.004 0.000 0.867 154 D CB 0.199 40.993 40.800 -0.010 0.000 1.050 154 D HN 0.359 nan 8.370 nan 0.000 0.491 155 L N 3.091 124.313 121.223 -0.001 0.000 2.717 155 L HA 0.142 4.480 4.340 -0.003 0.000 0.239 155 L C 1.147 177.985 176.870 -0.053 0.000 1.086 155 L CA -0.327 54.498 54.840 -0.025 0.000 0.897 155 L CB -0.099 41.989 42.059 0.048 0.000 1.214 155 L HN 0.324 nan 8.230 nan 0.000 0.508 156 K N 1.419 121.804 120.400 -0.025 0.000 2.258 156 K HA 0.181 4.499 4.320 -0.003 0.000 0.264 156 K C -0.453 176.122 176.600 -0.042 0.000 1.007 156 K CA -0.387 55.883 56.287 -0.028 0.000 0.941 156 K CB 0.815 33.313 32.500 -0.003 0.000 0.966 156 K HN -0.020 nan 8.250 nan 0.000 0.480 157 E N 0.678 120.853 120.200 -0.041 0.000 2.290 157 E HA 0.242 4.590 4.350 -0.003 0.000 0.277 157 E C -0.095 176.489 176.600 -0.026 0.000 1.035 157 E CA -0.346 56.029 56.400 -0.041 0.000 0.873 157 E CB 1.221 30.899 29.700 -0.037 0.000 1.029 157 E HN 0.764 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.784 108.800 -0.026 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925