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 1xm2_1_C DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPTN ATLNKFIEEL KKYGVTTIVR VCEATYDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.576 177.584 -0.014 0.000 1.274 8 A CA 0.000 52.046 52.037 0.016 0.000 0.836 8 A CB 0.000 19.016 19.000 0.027 0.000 0.831 9 P HA 0.335 nan 4.420 nan 0.000 0.262 9 P C -0.595 176.637 177.300 -0.113 0.000 1.182 9 P CA 0.474 63.506 63.100 -0.113 0.000 0.761 9 P CB 0.679 32.274 31.700 -0.175 0.000 0.795 10 V N 3.777 123.597 119.914 -0.157 0.000 2.387 10 V HA 0.124 4.243 4.120 -0.002 0.000 0.260 10 V C 0.836 176.871 176.094 -0.098 0.000 1.054 10 V CA 0.104 62.333 62.300 -0.119 0.000 0.967 10 V CB -0.282 31.455 31.823 -0.143 0.000 1.036 10 V HN 0.628 nan 8.190 nan 0.000 0.481 11 E N 3.973 124.145 120.200 -0.047 0.000 2.212 11 E HA 0.715 5.064 4.350 -0.002 0.000 0.268 11 E C -1.695 174.921 176.600 0.027 0.000 0.902 11 E CA -0.591 55.812 56.400 0.006 0.000 0.779 11 E CB 2.300 32.033 29.700 0.056 0.000 1.172 11 E HN 0.442 nan 8.360 nan 0.000 0.409 12 V N 3.257 123.235 119.914 0.107 0.000 2.623 12 V HA 0.384 4.503 4.120 -0.002 0.000 0.304 12 V C -0.590 175.650 176.094 0.244 0.000 1.054 12 V CA -0.649 61.726 62.300 0.125 0.000 0.882 12 V CB 1.970 33.900 31.823 0.178 0.000 1.002 12 V HN 0.866 nan 8.190 nan 0.000 0.424 13 T N 1.633 116.324 114.554 0.229 0.000 2.887 13 T HA 0.850 5.199 4.350 -0.002 0.000 0.288 13 T C -1.074 173.923 174.700 0.495 0.000 1.021 13 T CA -0.971 61.286 62.100 0.261 0.000 1.000 13 T CB 2.094 71.048 68.868 0.143 0.000 1.034 13 T HN 0.958 nan 8.240 nan 0.000 0.467 14 Y N 0.492 120.885 120.300 0.155 0.000 2.062 14 Y HA 0.164 4.713 4.550 -0.002 0.000 0.314 14 Y C -0.472 175.435 175.900 0.011 0.000 1.348 14 Y CA -0.798 57.366 58.100 0.107 0.000 1.614 14 Y CB 0.378 38.924 38.460 0.143 0.000 1.255 14 Y HN 0.740 nan 8.280 nan 0.000 0.395 15 K N 3.357 123.558 120.400 -0.332 0.000 2.312 15 K HA 0.209 4.528 4.320 -0.002 0.000 0.206 15 K C 0.204 176.648 176.600 -0.261 0.000 1.121 15 K CA 0.542 56.548 56.287 -0.468 0.000 0.923 15 K CB 0.419 32.558 32.500 -0.601 0.000 1.162 15 K HN 0.661 nan 8.250 nan 0.000 0.478 19 F N 4.173 124.237 119.950 0.191 0.000 2.508 19 F HA 0.543 5.069 4.527 -0.001 0.000 0.325 19 F C -0.409 175.444 175.800 0.088 0.000 1.090 19 F CA -1.056 57.070 58.000 0.210 0.000 0.945 19 F CB 1.916 41.077 39.000 0.267 0.000 1.156 19 F HN 0.297 nan 8.300 nan 0.000 0.463 20 L N 4.672 126.018 121.223 0.205 0.000 2.316 20 L HA 0.572 4.911 4.340 -0.002 0.000 0.280 20 L C -0.912 175.948 176.870 -0.018 0.000 1.006 20 L CA -0.242 54.591 54.840 -0.012 0.000 0.836 20 L CB 0.632 42.583 42.059 -0.180 0.000 1.221 20 L HN 0.482 nan 8.230 nan 0.000 0.418 21 I N 4.669 125.202 120.570 -0.062 0.000 2.325 21 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 21 I C 0.366 176.350 176.117 -0.222 0.000 1.019 21 I CA -0.220 61.016 61.300 -0.107 0.000 1.302 21 I CB 1.214 39.141 38.000 -0.121 0.000 1.401 21 I HN 0.673 nan 8.210 nan 0.000 0.485 22 T N 2.145 116.569 114.554 -0.218 0.000 2.918 22 T HA 0.494 4.843 4.350 -0.002 0.000 0.286 22 T C 0.107 174.624 174.700 -0.304 0.000 1.026 22 T CA -0.739 61.196 62.100 -0.275 0.000 1.031 22 T CB 2.064 70.809 68.868 -0.206 0.000 1.046 22 T HN 0.341 nan 8.240 nan 0.000 0.479 23 H N 1.151 120.117 119.070 -0.174 0.000 3.109 23 H HA 0.464 5.019 4.556 -0.002 0.000 0.190 23 H C 0.150 175.332 175.328 -0.244 0.000 1.535 23 H CA -0.650 55.313 56.048 -0.142 0.000 1.670 23 H CB 0.231 29.943 29.762 -0.082 0.000 1.373 23 H HN 0.683 nan 8.280 nan 0.000 0.920 24 N N 2.298 121.031 118.700 0.055 0.000 2.426 24 N HA 0.131 4.870 4.740 -0.002 0.000 0.257 24 N C -2.566 172.861 175.510 -0.139 0.000 1.002 24 N CA -1.609 51.430 53.050 -0.018 0.000 0.942 24 N CB 0.469 38.959 38.487 0.006 0.000 1.112 24 N HN 0.157 nan 8.380 nan 0.000 0.499 25 P HA -0.087 nan 4.420 nan 0.000 0.245 25 P C 0.025 177.264 177.300 -0.102 0.000 1.123 25 P CA 0.240 63.135 63.100 -0.341 0.000 0.853 25 P CB -0.705 30.599 31.700 -0.661 0.000 0.786 26 T N 0.397 114.940 114.554 -0.018 0.000 2.636 26 T HA -0.113 4.236 4.350 -0.002 0.000 0.348 26 T C 1.035 175.739 174.700 0.006 0.000 1.076 26 T CA -0.368 61.733 62.100 0.001 0.000 1.064 26 T CB -0.266 68.618 68.868 0.027 0.000 0.995 26 T HN 0.463 nan 8.240 nan 0.000 0.547 27 N N 0.925 119.628 118.700 0.005 0.000 2.790 27 N HA -0.307 4.432 4.740 -0.002 0.000 0.272 27 N C 1.427 176.943 175.510 0.010 0.000 0.957 27 N CA 1.047 54.101 53.050 0.007 0.000 0.859 27 N CB -1.622 36.873 38.487 0.013 0.000 0.922 27 N HN 1.224 nan 8.380 nan 0.000 0.576 28 A N -1.717 121.106 122.820 0.004 0.000 4.542 28 A HA -0.331 3.989 4.320 -0.002 0.000 0.261 28 A C 1.301 178.897 177.584 0.020 0.000 0.766 28 A CA 2.419 54.460 52.037 0.007 0.000 1.062 28 A CB -2.404 16.599 19.000 0.005 0.000 1.038 28 A HN 0.969 nan 8.150 nan 0.000 0.714 29 T N -1.832 112.740 114.554 0.031 0.000 4.313 29 T HA 0.527 4.876 4.350 -0.002 0.000 0.272 29 T C 0.699 175.448 174.700 0.082 0.000 1.298 29 T CA 0.202 62.331 62.100 0.049 0.000 1.124 29 T CB -0.200 68.698 68.868 0.048 0.000 1.352 29 T HN 0.348 nan 8.240 nan 0.000 1.013 30 L N 1.610 122.882 121.223 0.083 0.000 2.642 30 L HA 0.014 4.353 4.340 -0.002 0.000 0.236 30 L C 2.266 179.258 176.870 0.205 0.000 1.169 30 L CA 0.667 55.597 54.840 0.150 0.000 0.851 30 L CB -0.948 41.179 42.059 0.112 0.000 0.968 30 L HN 0.501 nan 8.230 nan 0.000 0.453 31 N N 0.260 119.037 118.700 0.129 0.000 2.025 31 N HA -0.195 4.544 4.740 -0.002 0.000 0.194 31 N C 1.729 177.311 175.510 0.121 0.000 1.044 31 N CA 1.360 54.474 53.050 0.107 0.000 0.851 31 N CB -0.046 38.483 38.487 0.069 0.000 1.036 31 N HN 0.382 nan 8.380 nan 0.000 0.422 32 K N -0.343 120.131 120.400 0.122 0.000 2.283 32 K HA -0.086 4.233 4.320 -0.002 0.000 0.202 32 K C 1.862 178.548 176.600 0.144 0.000 1.048 32 K CA 0.376 56.729 56.287 0.110 0.000 0.948 32 K CB -0.196 32.360 32.500 0.095 0.000 0.742 32 K HN 0.124 nan 8.250 nan 0.000 0.458 33 F N 1.784 121.762 119.950 0.047 0.000 2.102 33 F HA -0.143 4.381 4.527 -0.005 0.000 0.298 33 F C 1.802 177.638 175.800 0.060 0.000 1.105 33 F CA 1.295 59.322 58.000 0.046 0.000 1.239 33 F CB -0.069 38.970 39.000 0.066 0.000 0.991 33 F HN -0.132 nan 8.300 nan 0.000 0.474 34 I N -0.079 120.587 120.570 0.160 0.000 2.439 34 I HA -0.217 3.952 4.170 -0.002 0.000 0.251 34 I C 2.269 178.387 176.117 0.001 0.000 1.139 34 I CA 1.204 62.540 61.300 0.061 0.000 1.438 34 I CB -0.520 37.560 38.000 0.132 0.000 1.085 34 I HN 0.197 nan 8.210 nan 0.000 0.427 35 E N 0.805 121.020 120.200 0.026 0.000 2.077 35 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 35 E C 2.046 178.650 176.600 0.007 0.000 0.989 35 E CA 1.229 57.640 56.400 0.018 0.000 0.800 35 E CB 0.013 29.731 29.700 0.029 0.000 0.746 35 E HN 0.512 nan 8.360 nan 0.000 0.452 36 E N 0.459 120.658 120.200 -0.002 0.000 2.106 36 E HA -0.147 4.203 4.350 -0.002 0.000 0.192 36 E C 2.286 178.945 176.600 0.098 0.000 0.984 36 E CA 0.526 56.963 56.400 0.062 0.000 0.806 36 E CB -0.014 29.722 29.700 0.061 0.000 0.750 36 E HN 0.266 nan 8.360 nan 0.000 0.458 37 L N 1.058 122.225 121.223 -0.094 0.000 2.012 37 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 37 L C 2.419 179.304 176.870 0.026 0.000 1.073 37 L CA 1.420 56.203 54.840 -0.096 0.000 0.748 37 L CB -0.462 41.476 42.059 -0.202 0.000 0.891 37 L HN 0.056 nan 8.230 nan 0.000 0.431 38 K N 0.212 120.618 120.400 0.009 0.000 2.147 38 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 38 K C 2.107 178.717 176.600 0.017 0.000 1.049 38 K CA 1.187 57.484 56.287 0.017 0.000 0.936 38 K CB -0.061 32.445 32.500 0.009 0.000 0.722 38 K HN 0.327 nan 8.250 nan 0.000 0.446 39 K N -0.104 120.303 120.400 0.011 0.000 2.097 39 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 39 K C 1.522 178.059 176.600 -0.105 0.000 1.050 39 K CA 1.181 57.431 56.287 -0.062 0.000 0.938 39 K CB -0.066 32.368 32.500 -0.109 0.000 0.718 39 K HN 0.176 nan 8.250 nan 0.000 0.442 40 Y N 0.651 120.922 120.300 -0.048 0.000 2.553 40 Y HA 0.055 4.603 4.550 -0.004 0.000 0.303 40 Y C 1.243 177.128 175.900 -0.024 0.000 1.194 40 Y CA 0.529 58.606 58.100 -0.039 0.000 1.305 40 Y CB 0.077 38.506 38.460 -0.052 0.000 1.045 40 Y HN 0.261 nan 8.280 nan 0.000 0.514 41 G N 0.495 109.345 108.800 0.084 0.000 2.221 41 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.265 41 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.265 41 G C -0.120 174.817 174.900 0.060 0.000 1.041 41 G CA 0.228 45.361 45.100 0.055 0.000 0.807 41 G HN 0.141 nan 8.290 nan 0.000 0.502 42 V N 0.555 120.505 119.914 0.061 0.000 2.555 42 V HA 0.496 4.615 4.120 -0.002 0.000 0.286 42 V C 1.608 177.716 176.094 0.024 0.000 1.044 42 V CA 0.950 63.272 62.300 0.036 0.000 1.026 42 V CB 1.228 33.059 31.823 0.014 0.000 0.981 42 V HN 0.753 nan 8.190 nan 0.000 0.480 43 T N -0.655 113.905 114.554 0.011 0.000 2.964 43 T HA 0.169 4.518 4.350 -0.002 0.000 0.249 43 T C 0.675 175.397 174.700 0.036 0.000 1.000 43 T CA 0.582 62.692 62.100 0.017 0.000 0.992 43 T CB 0.586 69.451 68.868 -0.005 0.000 1.087 43 T HN 0.757 nan 8.240 nan 0.000 0.489 44 T N -0.162 114.392 114.554 0.000 0.000 2.909 44 T HA 0.716 5.065 4.350 -0.002 0.000 0.299 44 T C -1.527 173.162 174.700 -0.017 0.000 1.073 44 T CA -0.953 61.131 62.100 -0.027 0.000 0.999 44 T CB 2.043 70.846 68.868 -0.109 0.000 1.098 44 T HN 0.326 nan 8.240 nan 0.000 0.477 45 I N 3.283 123.836 120.570 -0.028 0.000 2.466 45 I HA 0.631 4.800 4.170 -0.002 0.000 0.289 45 I C -1.225 174.864 176.117 -0.046 0.000 1.026 45 I CA -1.097 60.227 61.300 0.039 0.000 1.078 45 I CB 1.845 39.944 38.000 0.164 0.000 1.249 45 I HN 0.564 nan 8.210 nan 0.000 0.429 46 V N 7.869 127.772 119.914 -0.017 0.000 2.328 46 V HA 0.389 4.508 4.120 -0.002 0.000 0.278 46 V C 0.129 176.168 176.094 -0.093 0.000 1.021 46 V CA -0.595 61.622 62.300 -0.138 0.000 0.838 46 V CB 1.314 33.101 31.823 -0.061 0.000 0.999 46 V HN 0.645 nan 8.190 nan 0.000 0.447 47 R N 3.895 124.314 120.500 -0.135 0.000 2.216 47 R HA 0.426 4.766 4.340 -0.002 0.000 0.332 47 R C 0.120 176.319 176.300 -0.169 0.000 1.056 47 R CA -0.118 55.877 56.100 -0.175 0.000 0.901 47 R CB 1.367 31.577 30.300 -0.149 0.000 1.039 47 R HN 0.515 nan 8.270 nan 0.000 0.456 48 V N 5.451 125.232 119.914 -0.221 0.000 3.578 48 V HA 0.048 4.167 4.120 -0.002 0.000 0.290 48 V C 0.380 176.251 176.094 -0.372 0.000 1.376 48 V CA 0.303 62.435 62.300 -0.280 0.000 1.083 48 V CB -0.178 31.423 31.823 -0.370 0.000 0.911 48 V HN 0.974 nan 8.190 nan 0.000 0.433 49 C N -0.909 118.204 119.300 -0.311 0.000 2.942 49 C HA 0.725 5.184 4.460 -0.002 0.000 0.353 49 C C 0.106 174.974 174.990 -0.204 0.000 2.933 49 C CA -0.712 58.143 59.018 -0.271 0.000 1.840 49 C CB 1.211 28.794 27.740 -0.263 0.000 2.833 49 C HN 0.388 nan 8.230 nan 0.000 0.440 50 E N 0.300 120.398 120.200 -0.171 0.000 2.738 50 E HA 0.581 4.930 4.350 -0.002 0.000 0.347 50 E C -0.821 175.720 176.600 -0.099 0.000 1.077 50 E CA 0.138 56.470 56.400 -0.113 0.000 0.755 50 E CB 1.201 30.859 29.700 -0.070 0.000 1.576 50 E HN 1.002 nan 8.360 nan 0.000 0.379 51 A N 1.038 123.792 122.820 -0.109 0.000 2.567 51 A HA 0.696 5.016 4.320 -0.002 0.000 0.289 51 A C -0.201 177.371 177.584 -0.021 0.000 1.177 51 A CA -0.740 51.253 52.037 -0.074 0.000 0.694 51 A CB 1.228 20.168 19.000 -0.100 0.000 1.292 51 A HN 0.187 nan 8.150 nan 0.000 0.425 52 T N 1.158 115.708 114.554 -0.007 0.000 2.867 52 T HA 0.325 4.674 4.350 -0.002 0.000 0.290 52 T C -0.952 173.813 174.700 0.108 0.000 1.025 52 T CA 1.944 64.060 62.100 0.027 0.000 1.146 52 T CB -0.592 68.280 68.868 0.007 0.000 1.024 52 T HN 1.296 nan 8.240 nan 0.000 0.519 53 Y N 2.668 122.922 120.300 -0.077 0.000 2.072 53 Y HA 0.087 4.638 4.550 0.003 0.000 0.311 53 Y C -0.948 174.923 175.900 -0.048 0.000 1.223 53 Y CA -1.347 56.704 58.100 -0.083 0.000 1.599 53 Y CB 0.307 38.700 38.460 -0.113 0.000 1.302 53 Y HN 0.692 nan 8.280 nan 0.000 0.372 54 D N 4.310 124.588 120.400 -0.203 0.000 2.542 54 D HA -0.037 4.602 4.640 -0.002 0.000 0.242 54 D C 1.376 177.426 176.300 -0.418 0.000 1.207 54 D CA 1.420 55.285 54.000 -0.226 0.000 1.172 54 D CB 0.791 41.514 40.800 -0.129 0.000 1.126 54 D HN 0.842 nan 8.370 nan 0.000 0.500 55 T N 1.279 115.553 114.554 -0.466 0.000 2.680 55 T HA -0.293 4.057 4.350 -0.002 0.000 0.268 55 T C 2.003 176.560 174.700 -0.240 0.000 1.033 55 T CA 2.851 64.683 62.100 -0.446 0.000 1.152 55 T CB -0.147 68.610 68.868 -0.186 0.000 0.859 55 T HN 0.557 nan 8.240 nan 0.000 0.452 56 T N 0.337 114.801 114.554 -0.150 0.000 2.746 56 T HA -0.091 4.259 4.350 -0.002 0.000 0.267 56 T C 1.961 176.613 174.700 -0.080 0.000 1.039 56 T CA 1.451 63.501 62.100 -0.084 0.000 1.142 56 T CB -0.761 68.074 68.868 -0.055 0.000 0.866 56 T HN 0.342 nan 8.240 nan 0.000 0.444 57 L N 1.313 122.475 121.223 -0.102 0.000 2.079 57 L HA 0.057 4.397 4.340 -0.002 0.000 0.210 57 L C 2.511 179.352 176.870 -0.048 0.000 1.081 57 L CA 1.378 56.179 54.840 -0.065 0.000 0.752 57 L CB -0.939 41.084 42.059 -0.061 0.000 0.896 57 L HN 0.216 nan 8.230 nan 0.000 0.433 58 V N -0.028 119.830 119.914 -0.093 0.000 2.307 58 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 58 V C 2.546 178.645 176.094 0.009 0.000 1.045 58 V CA 2.003 64.291 62.300 -0.021 0.000 1.024 58 V CB -0.616 31.186 31.823 -0.035 0.000 0.651 58 V HN 0.497 nan 8.190 nan 0.000 0.449 59 E N -0.161 120.034 120.200 -0.008 0.000 2.204 59 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 59 E C 2.220 178.825 176.600 0.009 0.000 0.990 59 E CA 0.757 57.169 56.400 0.020 0.000 0.821 59 E CB -0.145 29.568 29.700 0.022 0.000 0.750 59 E HN 0.437 nan 8.360 nan 0.000 0.477 60 K N 1.036 121.434 120.400 -0.003 0.000 2.211 60 K HA -0.143 4.176 4.320 -0.002 0.000 0.203 60 K C 1.444 178.047 176.600 0.006 0.000 1.050 60 K CA 0.859 57.145 56.287 -0.002 0.000 0.945 60 K CB 0.239 32.734 32.500 -0.007 0.000 0.732 60 K HN 0.005 nan 8.250 nan 0.000 0.451 61 E N -0.807 119.402 120.200 0.015 0.000 2.482 61 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 61 E C 1.103 177.716 176.600 0.022 0.000 1.047 61 E CA 0.809 57.222 56.400 0.022 0.000 0.869 61 E CB 0.532 30.253 29.700 0.034 0.000 0.836 61 E HN 0.588 nan 8.360 nan 0.000 0.520 62 G N 0.958 109.772 108.800 0.023 0.000 2.211 62 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.201 62 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.201 62 G C 0.286 175.209 174.900 0.039 0.000 0.997 62 G CA -0.226 44.887 45.100 0.023 0.000 0.652 62 G HN 0.211 nan 8.290 nan 0.000 0.500 63 I N 2.084 122.688 120.570 0.057 0.000 2.321 63 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 63 I C 0.728 176.924 176.117 0.131 0.000 0.998 63 I CA -0.834 60.516 61.300 0.085 0.000 1.227 63 I CB 1.131 39.182 38.000 0.084 0.000 1.368 63 I HN 0.232 nan 8.210 nan 0.000 0.466 64 H N 6.288 125.364 119.070 0.010 0.000 2.848 64 H HA 0.334 4.890 4.556 -0.000 0.000 0.341 64 H C -1.177 174.156 175.328 0.008 0.000 1.060 64 H CA -0.499 55.550 56.048 0.001 0.000 1.444 64 H CB 0.958 30.712 29.762 -0.014 0.000 1.446 64 H HN 0.306 nan 8.280 nan 0.000 0.583 65 V N 7.343 127.321 119.914 0.106 0.000 2.540 65 V HA 0.272 4.391 4.120 -0.002 0.000 0.302 65 V C -0.174 175.802 176.094 -0.196 0.000 1.035 65 V CA -0.811 61.459 62.300 -0.049 0.000 0.873 65 V CB 1.767 33.630 31.823 0.067 0.000 0.992 65 V HN 0.621 nan 8.190 nan 0.000 0.428 66 L N 3.354 124.369 121.223 -0.347 0.000 2.356 66 L HA 0.557 4.896 4.340 -0.002 0.000 0.277 66 L C -0.649 175.959 176.870 -0.437 0.000 0.996 66 L CA -0.411 54.132 54.840 -0.496 0.000 0.822 66 L CB 2.116 43.590 42.059 -0.974 0.000 1.256 66 L HN 0.590 nan 8.230 nan 0.000 0.413 67 D N 3.638 123.914 120.400 -0.207 0.000 2.467 67 D HA 0.189 4.828 4.640 -0.002 0.000 0.220 67 D C -1.068 175.372 176.300 0.232 0.000 1.103 67 D CA -0.211 53.775 54.000 -0.024 0.000 0.886 67 D CB 0.754 41.588 40.800 0.057 0.000 1.025 67 D HN 0.326 nan 8.370 nan 0.000 0.514 68 W N 5.458 126.782 121.300 0.040 0.000 1.817 68 W HA 0.253 4.914 4.660 0.002 0.000 0.289 68 W C -2.281 174.276 176.519 0.063 0.000 0.841 68 W CA -2.449 54.942 57.345 0.076 0.000 2.216 68 W CB -0.109 29.424 29.460 0.121 0.000 2.396 68 W HN 0.215 nan 8.180 nan 0.000 0.421 69 P HA 0.272 nan 4.420 nan 0.000 0.275 69 P C -0.721 176.659 177.300 0.134 0.000 1.227 69 P CA 0.353 63.472 63.100 0.032 0.000 0.781 69 P CB 1.048 32.742 31.700 -0.010 0.000 0.906 70 F N -1.137 118.807 119.950 -0.011 0.000 2.643 70 F HA 0.499 5.025 4.527 -0.002 0.000 0.314 70 F C -0.704 175.067 175.800 -0.047 0.000 1.096 70 F CA -1.764 56.217 58.000 -0.032 0.000 0.953 70 F CB -0.035 38.937 39.000 -0.048 0.000 1.345 70 F HN 0.022 nan 8.300 nan 0.000 0.468 71 D N 1.878 122.430 120.400 0.255 0.000 2.586 71 D HA -0.001 4.638 4.640 -0.002 0.000 0.234 71 D C -0.412 175.950 176.300 0.103 0.000 1.132 71 D CA 0.929 55.002 54.000 0.123 0.000 0.860 71 D CB 0.127 40.982 40.800 0.091 0.000 1.159 71 D HN 0.552 nan 8.370 nan 0.000 0.490 72 D N 1.592 121.990 120.400 -0.002 0.000 2.450 72 D HA 0.200 4.839 4.640 -0.002 0.000 0.247 72 D C 1.456 177.765 176.300 0.016 0.000 1.162 72 D CA 1.110 55.093 54.000 -0.029 0.000 0.879 72 D CB 0.722 41.492 40.800 -0.050 0.000 1.163 72 D HN 0.557 nan 8.370 nan 0.000 0.472 73 G N 2.829 111.648 108.800 0.033 0.000 2.498 73 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.229 73 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.229 73 G C 0.571 175.487 174.900 0.027 0.000 1.156 73 G CA 0.595 45.715 45.100 0.033 0.000 0.680 73 G HN 0.996 nan 8.290 nan 0.000 0.512 74 A N 1.624 124.463 122.820 0.033 0.000 2.313 74 A HA 0.688 5.007 4.320 -0.002 0.000 0.261 74 A C -1.866 175.645 177.584 -0.121 0.000 1.090 74 A CA -0.362 51.659 52.037 -0.027 0.000 0.807 74 A CB 0.154 19.149 19.000 -0.009 0.000 1.055 74 A HN 0.295 nan 8.150 nan 0.000 0.492 75 P HA 0.267 nan 4.420 nan 0.000 0.275 75 P C -2.416 174.472 177.300 -0.685 0.000 1.227 75 P CA -0.910 61.775 63.100 -0.691 0.000 0.781 75 P CB 0.220 31.452 31.700 -0.780 0.000 0.906 76 P HA 0.015 nan 4.420 nan 0.000 0.271 76 P C -0.043 176.938 177.300 -0.533 0.000 1.218 76 P CA -0.026 62.330 63.100 -1.240 0.000 0.780 76 P CB 0.489 31.255 31.700 -1.556 0.000 0.901 77 S N 2.151 117.642 115.700 -0.349 0.000 2.592 77 S HA 0.012 4.481 4.470 -0.002 0.000 0.256 77 S C 1.246 175.767 174.600 -0.132 0.000 1.369 77 S CA -0.165 57.929 58.200 -0.177 0.000 0.984 77 S CB -0.133 62.997 63.200 -0.117 0.000 0.919 77 S HN 0.416 nan 8.310 nan 0.000 0.576 78 N N 0.605 119.263 118.700 -0.069 0.000 2.270 78 N HA -0.057 4.682 4.740 -0.002 0.000 0.181 78 N C 1.793 177.272 175.510 -0.053 0.000 1.016 78 N CA 0.785 53.817 53.050 -0.029 0.000 0.870 78 N CB -0.518 37.965 38.487 -0.007 0.000 0.979 78 N HN 0.558 nan 8.380 nan 0.000 0.431 79 Q N 0.897 120.645 119.800 -0.086 0.000 2.084 79 Q HA 0.023 4.362 4.340 -0.002 0.000 0.202 79 Q C 2.226 178.099 176.000 -0.212 0.000 0.978 79 Q CA 0.728 56.455 55.803 -0.126 0.000 0.844 79 Q CB -0.187 28.474 28.738 -0.128 0.000 0.898 79 Q HN 0.457 nan 8.270 nan 0.000 0.426 80 I N -0.093 120.345 120.570 -0.221 0.000 2.252 80 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 80 I C 2.279 178.321 176.117 -0.126 0.000 1.102 80 I CA 0.717 61.848 61.300 -0.281 0.000 1.385 80 I CB -0.302 37.602 38.000 -0.159 0.000 1.064 80 I HN -0.025 nan 8.210 nan 0.000 0.414 81 V N 0.743 120.630 119.914 -0.045 0.000 2.343 81 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 81 V C 2.044 178.226 176.094 0.146 0.000 1.051 81 V CA 2.137 64.499 62.300 0.104 0.000 1.036 81 V CB -0.645 31.242 31.823 0.107 0.000 0.654 81 V HN 0.386 nan 8.190 nan 0.000 0.451 82 D N 0.102 120.525 120.400 0.038 0.000 2.087 82 D HA -0.188 4.451 4.640 -0.002 0.000 0.192 82 D C 1.941 178.246 176.300 0.009 0.000 0.993 82 D CA 1.619 55.635 54.000 0.025 0.000 0.828 82 D CB -0.138 40.648 40.800 -0.023 0.000 0.968 82 D HN 0.422 nan 8.370 nan 0.000 0.448 83 D N -0.389 119.931 120.400 -0.134 0.000 2.097 83 D HA -0.177 4.462 4.640 -0.002 0.000 0.195 83 D C 1.926 178.298 176.300 0.121 0.000 0.989 83 D CA 0.523 54.403 54.000 -0.200 0.000 0.827 83 D CB -0.650 39.635 40.800 -0.859 0.000 0.966 83 D HN 0.479 nan 8.370 nan 0.000 0.456 84 W N 1.932 123.227 121.300 -0.010 0.000 2.317 84 W HA -0.217 4.441 4.660 -0.003 0.000 0.318 84 W C 1.935 178.621 176.519 0.277 0.000 1.227 84 W CA 0.871 58.452 57.345 0.394 0.000 1.269 84 W CB -0.366 29.277 29.460 0.305 0.000 1.155 84 W HN -0.039 nan 8.180 nan 0.000 0.484 85 L N 0.451 121.765 121.223 0.151 0.000 2.083 85 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 85 L C 2.793 179.655 176.870 -0.013 0.000 1.083 85 L CA 1.610 56.449 54.840 -0.002 0.000 0.752 85 L CB -1.038 41.092 42.059 0.119 0.000 0.899 85 L HN -0.003 nan 8.230 nan 0.000 0.433 86 S N -0.123 115.603 115.700 0.042 0.000 2.377 86 S HA -0.114 4.355 4.470 -0.002 0.000 0.223 86 S C 1.871 176.487 174.600 0.026 0.000 1.030 86 S CA 0.701 58.927 58.200 0.043 0.000 0.970 86 S CB -0.098 63.140 63.200 0.064 0.000 0.830 86 S HN 0.266 nan 8.310 nan 0.000 0.473 87 L N 1.641 122.905 121.223 0.068 0.000 2.013 87 L HA -0.086 4.254 4.340 -0.002 0.000 0.212 87 L C 2.209 178.985 176.870 -0.157 0.000 1.073 87 L CA 1.740 56.600 54.840 0.033 0.000 0.753 87 L CB -0.698 41.467 42.059 0.175 0.000 0.890 87 L HN 0.171 nan 8.230 nan 0.000 0.432 88 V N -0.187 119.562 119.914 -0.275 0.000 2.237 88 V HA -0.341 3.778 4.120 -0.002 0.000 0.245 88 V C 2.552 178.626 176.094 -0.033 0.000 1.046 88 V CA 2.381 64.538 62.300 -0.238 0.000 1.007 88 V CB -0.629 31.049 31.823 -0.240 0.000 0.638 88 V HN 0.491 nan 8.190 nan 0.000 0.445 89 K N -0.262 120.145 120.400 0.011 0.000 2.074 89 K HA -0.175 4.145 4.320 -0.002 0.000 0.209 89 K C 1.993 178.615 176.600 0.036 0.000 1.048 89 K CA 1.783 58.108 56.287 0.063 0.000 0.926 89 K CB -0.371 32.159 32.500 0.049 0.000 0.713 89 K HN 0.395 nan 8.250 nan 0.000 0.444 90 I N 0.951 121.515 120.570 -0.010 0.000 2.090 90 I HA -0.278 3.891 4.170 -0.002 0.000 0.236 90 I C 2.329 178.411 176.117 -0.058 0.000 1.064 90 I CA 1.179 62.469 61.300 -0.017 0.000 1.324 90 I CB -0.170 37.826 38.000 -0.007 0.000 1.044 90 I HN 0.024 nan 8.210 nan 0.000 0.399 91 K N 0.850 121.153 120.400 -0.160 0.000 2.044 91 K HA -0.180 4.140 4.320 -0.002 0.000 0.210 91 K C 1.812 178.254 176.600 -0.262 0.000 1.049 91 K CA 1.969 58.094 56.287 -0.270 0.000 0.927 91 K CB -0.555 31.657 32.500 -0.480 0.000 0.713 91 K HN 0.214 nan 8.250 nan 0.000 0.443 92 F N -0.762 119.152 119.950 -0.060 0.000 2.407 92 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 92 F C 2.244 178.019 175.800 -0.041 0.000 1.097 92 F CA 0.333 58.293 58.000 -0.066 0.000 1.422 92 F CB 0.089 39.036 39.000 -0.088 0.000 1.067 92 F HN -0.050 nan 8.300 nan 0.000 0.539 93 R N 0.709 121.277 120.500 0.113 0.000 2.090 93 R HA -0.057 4.282 4.340 -0.002 0.000 0.219 93 R C 2.066 178.389 176.300 0.039 0.000 1.100 93 R CA 1.109 57.250 56.100 0.068 0.000 0.991 93 R CB -0.409 29.920 30.300 0.048 0.000 0.893 93 R HN 0.306 nan 8.270 nan 0.000 0.443 94 E N 0.335 120.545 120.200 0.018 0.000 2.017 94 E HA -0.195 4.155 4.350 -0.002 0.000 0.193 94 E C -0.190 176.416 176.600 0.009 0.000 0.997 94 E CA 1.206 57.609 56.400 0.004 0.000 0.804 94 E CB 0.086 29.777 29.700 -0.015 0.000 0.757 94 E HN 0.253 nan 8.360 nan 0.000 0.448 95 E N 0.862 121.068 120.200 0.010 0.000 2.593 95 E HA 0.265 4.614 4.350 -0.002 0.000 0.232 95 E C -2.572 174.064 176.600 0.060 0.000 1.026 95 E CA -2.594 53.819 56.400 0.021 0.000 0.772 95 E CB 1.321 31.023 29.700 0.003 0.000 1.310 95 E HN 0.030 nan 8.360 nan 0.000 0.413 96 P HA 0.073 nan 4.420 nan 0.000 0.264 96 P C 0.527 177.863 177.300 0.060 0.000 1.193 96 P CA 1.100 64.241 63.100 0.068 0.000 0.763 96 P CB 0.889 32.609 31.700 0.034 0.000 0.810 97 G N 1.442 110.283 108.800 0.069 0.000 2.175 97 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 97 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 97 G C 0.530 175.478 174.900 0.079 0.000 0.982 97 G CA -0.038 45.089 45.100 0.045 0.000 0.641 97 G HN 0.823 nan 8.290 nan 0.000 0.527 98 C N -0.857 118.524 119.300 0.136 0.000 2.641 98 C HA 0.864 5.323 4.460 -0.002 0.000 0.318 98 C C 1.223 176.334 174.990 0.202 0.000 1.490 98 C CA -0.562 58.528 59.018 0.120 0.000 2.260 98 C CB 1.124 28.896 27.740 0.053 0.000 2.103 98 C HN 1.360 nan 8.230 nan 0.000 0.641 99 C N 1.045 120.420 119.300 0.125 0.000 2.686 99 C HA 0.705 5.164 4.460 -0.002 0.000 0.318 99 C C -0.662 174.350 174.990 0.036 0.000 1.160 99 C CA -0.595 58.502 59.018 0.132 0.000 1.396 99 C CB -0.063 27.745 27.740 0.114 0.000 1.924 99 C HN 0.866 nan 8.230 nan 0.000 0.471 100 I N 5.372 125.959 120.570 0.028 0.000 2.330 100 I HA 0.489 4.658 4.170 -0.002 0.000 0.289 100 I C 0.722 176.969 176.117 0.217 0.000 1.001 100 I CA -0.045 61.289 61.300 0.057 0.000 1.193 100 I CB 1.431 39.457 38.000 0.044 0.000 1.345 100 I HN 0.848 nan 8.210 nan 0.000 0.461 101 A N 6.763 129.669 122.820 0.143 0.000 2.331 101 A HA 0.682 5.001 4.320 -0.002 0.000 0.283 101 A C -0.424 177.266 177.584 0.176 0.000 1.142 101 A CA -0.373 51.738 52.037 0.123 0.000 0.812 101 A CB 0.854 19.868 19.000 0.023 0.000 1.074 101 A HN 0.480 nan 8.150 nan 0.000 0.497 102 V N 3.341 123.345 119.914 0.151 0.000 2.409 102 V HA 0.280 4.400 4.120 -0.002 0.000 0.291 102 V C -0.300 175.824 176.094 0.050 0.000 1.020 102 V CA -0.323 62.031 62.300 0.091 0.000 0.848 102 V CB 1.220 33.074 31.823 0.052 0.000 0.990 102 V HN 0.993 nan 8.190 nan 0.000 0.430 103 H N 3.681 122.696 119.070 -0.092 0.000 2.551 103 H HA 0.679 5.234 4.556 -0.003 0.000 0.321 103 H C 0.099 175.321 175.328 -0.177 0.000 1.028 103 H CA -0.216 55.753 56.048 -0.131 0.000 1.215 103 H CB 1.253 30.911 29.762 -0.173 0.000 1.414 103 H HN 0.819 nan 8.280 nan 0.000 0.480 104 S N 2.560 118.364 115.700 0.173 0.000 2.874 104 S HA 0.304 4.774 4.470 -0.002 0.000 0.318 104 S C 0.576 175.219 174.600 0.072 0.000 1.109 104 S CA -0.611 57.581 58.200 -0.014 0.000 0.878 104 S CB 1.284 64.428 63.200 -0.093 0.000 1.307 104 S HN 0.322 nan 8.310 nan 0.000 0.592 105 V N 0.489 120.390 119.914 -0.022 0.000 2.341 105 V HA 0.221 4.341 4.120 -0.002 0.000 0.240 105 V C 2.538 178.651 176.094 0.032 0.000 1.035 105 V CA 1.687 63.981 62.300 -0.010 0.000 1.033 105 V CB -1.081 30.702 31.823 -0.067 0.000 0.678 105 V HN 0.986 nan 8.190 nan 0.000 0.464 106 A N -0.780 122.050 122.820 0.016 0.000 2.267 106 A HA 0.446 4.765 4.320 -0.002 0.000 0.213 106 A C 1.846 179.544 177.584 0.190 0.000 1.192 106 A CA 0.844 52.896 52.037 0.026 0.000 0.851 106 A CB -0.191 18.789 19.000 -0.034 0.000 0.881 106 A HN 1.224 nan 8.150 nan 0.000 0.494 107 G N -0.535 108.332 108.800 0.112 0.000 2.258 107 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.274 107 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.274 107 G C 0.515 175.374 174.900 -0.068 0.000 1.021 107 G CA 0.834 45.931 45.100 -0.005 0.000 0.798 107 G HN 0.560 nan 8.290 nan 0.000 0.507 108 L N -1.597 119.577 121.223 -0.082 0.000 2.920 108 L HA 0.425 4.764 4.340 -0.002 0.000 0.257 108 L C 2.006 178.739 176.870 -0.228 0.000 1.150 108 L CA 0.701 55.448 54.840 -0.156 0.000 0.959 108 L CB 0.431 42.436 42.059 -0.090 0.000 1.321 108 L HN 0.344 nan 8.230 nan 0.000 0.555 109 G N -0.472 108.230 108.800 -0.164 0.000 2.474 109 G HA2 0.080 4.039 3.960 -0.002 0.000 0.182 109 G HA3 0.080 4.039 3.960 -0.002 0.000 0.182 109 G C 1.106 175.970 174.900 -0.060 0.000 1.702 109 G CA -0.115 44.917 45.100 -0.114 0.000 0.708 109 G HN -0.118 nan 8.290 nan 0.000 0.753 110 R N 0.717 121.186 120.500 -0.052 0.000 2.134 110 R HA -0.157 4.183 4.340 -0.002 0.000 0.248 110 R C 2.843 179.118 176.300 -0.042 0.000 1.143 110 R CA 1.858 57.939 56.100 -0.031 0.000 0.957 110 R CB -0.457 29.599 30.300 -0.408 0.000 0.867 110 R HN 0.356 nan 8.270 nan 0.000 0.441 111 A N 1.406 124.150 122.820 -0.127 0.000 1.855 111 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 111 A C -0.422 177.092 177.584 -0.116 0.000 1.191 111 A CA 1.160 53.115 52.037 -0.137 0.000 0.613 111 A CB -1.363 17.563 19.000 -0.123 0.000 0.829 111 A HN 0.247 nan 8.150 nan 0.000 0.442 112 P HA -0.048 nan 4.420 nan 0.000 0.223 112 P C 1.447 178.840 177.300 0.156 0.000 1.151 112 P CA 1.124 64.169 63.100 -0.093 0.000 0.787 112 P CB -0.117 31.328 31.700 -0.424 0.000 0.788 113 V N 0.559 120.582 119.914 0.182 0.000 2.358 113 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 113 V C 2.813 178.964 176.094 0.095 0.000 1.047 113 V CA 1.477 63.954 62.300 0.295 0.000 1.035 113 V CB -1.129 30.845 31.823 0.251 0.000 0.658 113 V HN 0.027 nan 8.190 nan 0.000 0.452 114 L N -0.419 120.761 121.223 -0.072 0.000 2.027 114 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 114 L C 2.524 179.364 176.870 -0.049 0.000 1.074 114 L CA 1.149 55.796 54.840 -0.321 0.000 0.745 114 L CB -0.705 40.785 42.059 -0.949 0.000 0.898 114 L HN 0.204 nan 8.230 nan 0.000 0.433 115 V N 0.338 120.196 119.914 -0.094 0.000 2.392 115 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 115 V C 2.782 178.875 176.094 -0.001 0.000 1.059 115 V CA 1.837 64.040 62.300 -0.163 0.000 1.051 115 V CB -0.885 30.864 31.823 -0.124 0.000 0.658 115 V HN 0.486 nan 8.190 nan 0.000 0.455 116 A N -0.351 122.529 122.820 0.100 0.000 1.902 116 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 116 A C 2.205 179.818 177.584 0.048 0.000 1.181 116 A CA 1.691 53.792 52.037 0.107 0.000 0.623 116 A CB -0.533 18.546 19.000 0.133 0.000 0.818 116 A HN 0.498 nan 8.150 nan 0.000 0.443 117 L N -0.859 120.381 121.223 0.028 0.000 2.131 117 L HA -0.212 4.128 4.340 -0.002 0.000 0.210 117 L C 3.043 179.993 176.870 0.134 0.000 1.092 117 L CA 0.931 55.748 54.840 -0.038 0.000 0.759 117 L CB -0.488 41.537 42.059 -0.058 0.000 0.903 117 L HN 0.480 nan 8.230 nan 0.000 0.435 118 A N 0.140 123.097 122.820 0.228 0.000 1.872 118 A HA -0.122 4.198 4.320 -0.002 0.000 0.214 118 A C 2.205 179.912 177.584 0.205 0.000 1.187 118 A CA 1.101 53.271 52.037 0.221 0.000 0.614 118 A CB -0.559 18.547 19.000 0.178 0.000 0.826 118 A HN 0.333 nan 8.150 nan 0.000 0.442 119 L N -0.466 120.855 121.223 0.163 0.000 2.083 119 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 119 L C 2.485 179.412 176.870 0.096 0.000 1.083 119 L CA 1.178 56.097 54.840 0.132 0.000 0.752 119 L CB -0.639 41.434 42.059 0.023 0.000 0.899 119 L HN 0.375 nan 8.230 nan 0.000 0.433 120 I N -0.352 120.276 120.570 0.097 0.000 2.163 120 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 120 I C 2.610 178.826 176.117 0.165 0.000 1.085 120 I CA 1.188 62.564 61.300 0.127 0.000 1.347 120 I CB -0.326 37.785 38.000 0.185 0.000 1.044 120 I HN 0.288 nan 8.210 nan 0.000 0.408 121 E N 0.751 121.065 120.200 0.190 0.000 2.204 121 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 121 E C 2.150 178.840 176.600 0.151 0.000 0.990 121 E CA 1.287 57.794 56.400 0.177 0.000 0.821 121 E CB -0.348 29.460 29.700 0.180 0.000 0.750 121 E HN 0.571 nan 8.360 nan 0.000 0.477 122 G N 0.426 109.333 108.800 0.180 0.000 2.776 122 G HA2 0.185 4.144 3.960 -0.002 0.000 0.209 122 G HA3 0.185 4.144 3.960 -0.002 0.000 0.209 122 G C 0.702 175.721 174.900 0.199 0.000 1.145 122 G CA 0.621 45.845 45.100 0.206 0.000 0.791 122 G HN 0.491 nan 8.290 nan 0.000 0.530 126 Y N 1.113 121.383 120.300 -0.050 0.000 2.193 126 Y HA -0.244 4.305 4.550 -0.002 0.000 0.285 126 Y C 1.352 177.186 175.900 -0.109 0.000 1.166 126 Y CA 1.940 59.990 58.100 -0.084 0.000 1.181 126 Y CB -0.218 38.191 38.460 -0.085 0.000 0.976 126 Y HN 0.654 nan 8.280 nan 0.000 0.520 127 E N 0.824 120.430 120.200 -0.991 0.000 2.077 127 E HA -0.167 4.183 4.350 -0.002 0.000 0.193 127 E C 1.612 178.005 176.600 -0.345 0.000 0.989 127 E CA 1.637 57.580 56.400 -0.762 0.000 0.800 127 E CB -0.484 28.863 29.700 -0.588 0.000 0.746 127 E HN 0.588 nan 8.360 nan 0.000 0.452 128 D N 0.226 120.469 120.400 -0.262 0.000 2.104 128 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 128 D C 1.832 178.048 176.300 -0.140 0.000 0.994 128 D CA 1.804 55.693 54.000 -0.186 0.000 0.830 128 D CB -0.320 40.356 40.800 -0.207 0.000 0.959 128 D HN 0.256 nan 8.370 nan 0.000 0.452 129 A N -0.050 122.691 122.820 -0.132 0.000 1.968 129 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 129 A C 2.344 179.940 177.584 0.020 0.000 1.169 129 A CA 0.782 52.795 52.037 -0.040 0.000 0.638 129 A CB -0.474 18.506 19.000 -0.033 0.000 0.812 129 A HN 0.150 nan 8.150 nan 0.000 0.446 130 V N -0.038 119.813 119.914 -0.106 0.000 2.453 130 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 130 V C 2.700 178.825 176.094 0.051 0.000 1.048 130 V CA 1.864 64.076 62.300 -0.146 0.000 1.049 130 V CB -0.546 31.106 31.823 -0.286 0.000 0.672 130 V HN 0.539 nan 8.190 nan 0.000 0.457 131 Q N -1.142 118.672 119.800 0.024 0.000 2.049 131 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 131 Q C 2.160 178.256 176.000 0.159 0.000 0.971 131 Q CA 1.479 57.326 55.803 0.073 0.000 0.833 131 Q CB -0.601 28.156 28.738 0.032 0.000 0.896 131 Q HN 0.568 nan 8.270 nan 0.000 0.434 132 F N 1.463 121.399 119.950 -0.024 0.000 2.063 132 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 132 F C 2.182 178.007 175.800 0.042 0.000 1.109 132 F CA 1.241 59.234 58.000 -0.012 0.000 1.212 132 F CB -0.445 38.516 39.000 -0.066 0.000 0.973 132 F HN -0.026 nan 8.300 nan 0.000 0.480 133 I N -0.414 120.281 120.570 0.208 0.000 2.252 133 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 133 I C 2.423 178.593 176.117 0.088 0.000 1.102 133 I CA 1.201 62.582 61.300 0.135 0.000 1.385 133 I CB -0.474 37.701 38.000 0.292 0.000 1.064 133 I HN -0.037 nan 8.210 nan 0.000 0.414 134 R N 0.231 120.828 120.500 0.162 0.000 2.241 134 R HA -0.170 4.169 4.340 -0.002 0.000 0.224 134 R C 2.197 178.515 176.300 0.029 0.000 1.101 134 R CA 0.645 56.806 56.100 0.101 0.000 0.995 134 R CB -0.199 30.188 30.300 0.144 0.000 0.870 134 R HN 0.377 nan 8.270 nan 0.000 0.463 135 Q N 0.614 120.413 119.800 -0.002 0.000 2.167 135 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 135 Q C 1.144 177.103 176.000 -0.067 0.000 0.970 135 Q CA 1.622 57.399 55.803 -0.044 0.000 0.855 135 Q CB 0.280 28.955 28.738 -0.105 0.000 0.911 135 Q HN 0.077 nan 8.270 nan 0.000 0.438 136 K N -0.913 119.436 120.400 -0.085 0.000 2.354 136 K HA 0.095 4.414 4.320 -0.002 0.000 0.194 136 K C 0.104 176.670 176.600 -0.056 0.000 1.045 136 K CA 0.127 56.366 56.287 -0.080 0.000 1.026 136 K CB 0.732 33.168 32.500 -0.107 0.000 0.866 136 K HN -0.211 nan 8.250 nan 0.000 0.530 137 R N 0.442 120.915 120.500 -0.045 0.000 2.625 137 R HA 0.286 4.625 4.340 -0.002 0.000 0.286 137 R C -0.030 176.253 176.300 -0.029 0.000 1.406 137 R CA -0.254 55.816 56.100 -0.049 0.000 1.052 137 R CB 0.020 30.266 30.300 -0.089 0.000 1.203 137 R HN -0.058 nan 8.270 nan 0.000 0.502 138 R N 1.792 122.284 120.500 -0.013 0.000 2.273 138 R HA -0.210 4.129 4.340 -0.002 0.000 0.229 138 R C 0.625 176.931 176.300 0.010 0.000 1.104 138 R CA 2.298 58.400 56.100 0.003 0.000 0.870 138 R CB -0.465 29.837 30.300 0.003 0.000 0.894 138 R HN 0.611 nan 8.270 nan 0.000 0.421 139 G N -1.243 107.553 108.800 -0.006 0.000 4.126 139 G HA2 0.415 4.374 3.960 -0.002 0.000 0.282 139 G HA3 0.415 4.374 3.960 -0.002 0.000 0.282 139 G C 0.414 175.276 174.900 -0.063 0.000 1.221 139 G CA 0.211 45.310 45.100 -0.002 0.000 1.527 139 G HN 0.445 nan 8.290 nan 0.000 0.612 140 A N 0.584 123.333 122.820 -0.119 0.000 2.209 140 A HA 0.528 4.847 4.320 -0.002 0.000 0.212 140 A C 0.201 177.282 177.584 -0.838 0.000 1.158 140 A CA 0.453 52.205 52.037 -0.475 0.000 0.742 140 A CB -0.137 18.508 19.000 -0.590 0.000 0.790 140 A HN 0.415 nan 8.150 nan 0.000 0.472 141 F N -1.108 118.863 119.950 0.035 0.000 2.619 141 F HA 0.396 4.922 4.527 -0.001 0.000 0.308 141 F C -0.117 175.708 175.800 0.043 0.000 1.097 141 F CA -1.380 56.647 58.000 0.045 0.000 0.953 141 F CB 1.379 40.417 39.000 0.064 0.000 1.287 141 F HN 0.174 nan 8.300 nan 0.000 0.446 142 N N -0.833 118.003 118.700 0.227 0.000 2.530 142 N HA 0.356 5.095 4.740 -0.002 0.000 0.283 142 N C 0.682 176.280 175.510 0.147 0.000 1.238 142 N CA -0.315 52.820 53.050 0.141 0.000 0.971 142 N CB 0.892 39.431 38.487 0.087 0.000 1.195 142 N HN 0.470 nan 8.380 nan 0.000 0.583 143 S N -0.380 115.380 115.700 0.100 0.000 2.359 143 S HA -0.211 4.258 4.470 -0.002 0.000 0.223 143 S C 1.473 176.125 174.600 0.087 0.000 1.039 143 S CA 1.455 59.706 58.200 0.085 0.000 1.042 143 S CB -0.465 62.771 63.200 0.060 0.000 0.915 143 S HN 0.575 nan 8.310 nan 0.000 0.439 144 K N 0.319 120.767 120.400 0.081 0.000 2.001 144 K HA -0.199 4.120 4.320 -0.002 0.000 0.214 144 K C 2.532 179.204 176.600 0.121 0.000 1.050 144 K CA 2.163 58.498 56.287 0.080 0.000 0.934 144 K CB -0.320 32.215 32.500 0.058 0.000 0.718 144 K HN 0.539 nan 8.250 nan 0.000 0.443 145 Q N 0.396 120.287 119.800 0.152 0.000 2.135 145 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 145 Q C 2.166 178.289 176.000 0.205 0.000 0.981 145 Q CA 1.041 56.981 55.803 0.230 0.000 0.856 145 Q CB -0.112 28.811 28.738 0.307 0.000 0.902 145 Q HN 0.317 nan 8.270 nan 0.000 0.425 146 L N 0.278 121.586 121.223 0.140 0.000 2.056 146 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 146 L C 1.961 178.829 176.870 -0.003 0.000 1.078 146 L CA 1.195 56.065 54.840 0.051 0.000 0.749 146 L CB -0.203 41.907 42.059 0.085 0.000 0.901 146 L HN 0.304 nan 8.230 nan 0.000 0.433 147 L N -1.111 120.128 121.223 0.026 0.000 2.141 147 L HA -0.239 4.101 4.340 -0.002 0.000 0.209 147 L C 2.348 179.191 176.870 -0.046 0.000 1.094 147 L CA 1.456 56.282 54.840 -0.024 0.000 0.763 147 L CB -1.257 40.814 42.059 0.019 0.000 0.908 147 L HN 0.280 nan 8.230 nan 0.000 0.437 148 Y N -0.064 120.192 120.300 -0.074 0.000 2.145 148 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 148 Y C 2.240 178.080 175.900 -0.099 0.000 1.145 148 Y CA 1.539 59.600 58.100 -0.065 0.000 1.148 148 Y CB -0.384 38.056 38.460 -0.035 0.000 0.981 148 Y HN 0.079 nan 8.280 nan 0.000 0.507 149 L N 0.355 121.372 121.223 -0.343 0.000 2.201 149 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 149 L C 2.562 179.050 176.870 -0.637 0.000 1.105 149 L CA 1.730 56.306 54.840 -0.440 0.000 0.775 149 L CB -0.555 41.380 42.059 -0.207 0.000 0.913 149 L HN 0.340 nan 8.230 nan 0.000 0.440 150 E N 0.785 120.478 120.200 -0.844 0.000 2.150 150 E HA -0.208 4.142 4.350 -0.002 0.000 0.193 150 E C 1.748 178.006 176.600 -0.570 0.000 0.985 150 E CA 1.025 56.693 56.400 -1.219 0.000 0.814 150 E CB 0.229 29.445 29.700 -0.807 0.000 0.752 150 E HN 0.448 nan 8.360 nan 0.000 0.466 151 K N -0.436 119.743 120.400 -0.368 0.000 2.379 151 K HA -0.012 4.307 4.320 -0.002 0.000 0.194 151 K C 0.241 176.715 176.600 -0.209 0.000 1.031 151 K CA -0.286 55.864 56.287 -0.228 0.000 1.037 151 K CB 0.085 32.497 32.500 -0.147 0.000 0.824 151 K HN 0.091 nan 8.250 nan 0.000 0.516 152 Y N 2.640 122.695 120.300 -0.409 0.000 2.683 152 Y HA -0.063 4.486 4.550 -0.001 0.000 0.340 152 Y C -0.330 175.452 175.900 -0.198 0.000 1.245 152 Y CA 0.101 57.988 58.100 -0.355 0.000 1.485 152 Y CB 0.498 38.689 38.460 -0.449 0.000 1.328 152 Y HN -0.142 nan 8.280 nan 0.000 0.603 153 R N 7.134 127.060 120.500 -0.958 0.000 2.500 153 R HA 0.277 4.616 4.340 -0.002 0.000 0.299 153 R C -2.707 173.012 176.300 -0.969 0.000 1.038 153 R CA -1.958 53.714 56.100 -0.712 0.000 0.903 153 R CB 1.438 31.525 30.300 -0.355 0.000 1.177 153 R HN 0.560 nan 8.270 nan 0.000 0.455 154 P HA 0.019 nan 4.420 nan 0.000 0.267 154 P C -0.344 176.849 177.300 -0.179 0.000 1.205 154 P CA -0.155 62.739 63.100 -0.343 0.000 0.765 154 P CB 0.853 32.535 31.700 -0.030 0.000 0.828 155 K N 0.000 120.348 120.400 -0.087 0.000 2.780 155 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 155 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 155 K CB 0.000 32.501 32.500 0.002 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543