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 1j7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 3.584 124.820 121.223 0.022 0.000 2.290 2 L HA 0.491 4.838 4.340 0.011 0.000 0.284 2 L C 0.599 177.481 176.870 0.020 0.000 1.078 2 L CA -0.333 54.528 54.840 0.035 0.000 0.815 2 L CB 1.477 43.575 42.059 0.065 0.000 1.162 2 L HN 0.776 nan 8.230 nan 0.000 0.435 3 S N 3.091 118.799 115.700 0.014 0.000 2.624 3 S HA 0.343 4.820 4.470 0.011 0.000 0.263 3 S C -1.827 172.776 174.600 0.004 0.000 1.287 3 S CA -1.064 57.140 58.200 0.006 0.000 0.990 3 S CB 1.154 64.355 63.200 0.002 0.000 0.950 3 S HN 0.386 nan 8.310 nan 0.000 0.561 4 P HA -0.066 nan 4.420 nan 0.000 0.215 4 P C 1.615 178.911 177.300 -0.006 0.000 1.157 4 P CA 2.096 65.194 63.100 -0.003 0.000 0.874 4 P CB -0.271 31.427 31.700 -0.003 0.000 0.790 5 A N -0.265 122.552 122.820 -0.005 0.000 1.902 5 A HA -0.233 4.094 4.320 0.011 0.000 0.217 5 A C 2.018 179.597 177.584 -0.008 0.000 1.181 5 A CA 2.082 54.115 52.037 -0.007 0.000 0.623 5 A CB -1.413 17.583 19.000 -0.007 0.000 0.818 5 A HN 0.106 nan 8.150 nan 0.000 0.443 6 D N -0.069 120.330 120.400 -0.003 0.000 2.097 6 D HA -0.125 4.522 4.640 0.011 0.000 0.195 6 D C 1.919 178.209 176.300 -0.017 0.000 0.989 6 D CA 1.452 55.453 54.000 0.002 0.000 0.827 6 D CB -0.303 40.510 40.800 0.022 0.000 0.966 6 D HN 0.514 nan 8.370 nan 0.000 0.456 7 K N 0.143 120.533 120.400 -0.017 0.000 2.097 7 K HA -0.072 4.255 4.320 0.011 0.000 0.206 7 K C 2.158 178.726 176.600 -0.053 0.000 1.049 7 K CA 1.104 57.364 56.287 -0.045 0.000 0.933 7 K CB -0.182 32.301 32.500 -0.028 0.000 0.717 7 K HN 0.055 nan 8.250 nan 0.000 0.442 8 T N 1.448 115.984 114.554 -0.030 0.000 2.737 8 T HA -0.085 4.272 4.350 0.011 0.000 0.265 8 T C 1.591 176.279 174.700 -0.020 0.000 1.038 8 T CA 1.230 63.317 62.100 -0.022 0.000 1.144 8 T CB -0.227 68.633 68.868 -0.012 0.000 0.866 8 T HN 0.193 nan 8.240 nan 0.000 0.434 9 N N 0.984 119.673 118.700 -0.018 0.000 2.069 9 N HA -0.073 4.674 4.740 0.011 0.000 0.191 9 N C 1.985 177.489 175.510 -0.010 0.000 1.031 9 N CA 0.819 53.863 53.050 -0.009 0.000 0.852 9 N CB -0.817 37.666 38.487 -0.008 0.000 1.018 9 N HN 0.199 nan 8.380 nan 0.000 0.423 10 V N 1.778 121.655 119.914 -0.062 0.000 2.261 10 V HA -0.213 3.914 4.120 0.011 0.000 0.246 10 V C 2.218 178.273 176.094 -0.066 0.000 1.047 10 V CA 1.534 63.754 62.300 -0.135 0.000 1.015 10 V CB -0.422 31.138 31.823 -0.438 0.000 0.642 10 V HN 0.310 nan 8.190 nan 0.000 0.446 11 K N 0.300 120.654 120.400 -0.077 0.000 2.044 11 K HA -0.226 4.101 4.320 0.011 0.000 0.210 11 K C 2.313 178.947 176.600 0.056 0.000 1.049 11 K CA 1.688 57.974 56.287 -0.001 0.000 0.927 11 K CB -0.526 31.962 32.500 -0.020 0.000 0.713 11 K HN 0.485 nan 8.250 nan 0.000 0.443 12 A N 1.571 124.412 122.820 0.036 0.000 1.865 12 A HA -0.162 4.165 4.320 0.011 0.000 0.217 12 A C 2.419 180.051 177.584 0.080 0.000 1.191 12 A CA 2.057 54.123 52.037 0.048 0.000 0.623 12 A CB -0.820 18.199 19.000 0.032 0.000 0.826 12 A HN 0.365 nan 8.150 nan 0.000 0.444 13 A N -1.883 121.001 122.820 0.106 0.000 1.902 13 A HA -0.180 4.147 4.320 0.011 0.000 0.217 13 A C 2.151 179.847 177.584 0.187 0.000 1.181 13 A CA 1.285 53.412 52.037 0.150 0.000 0.623 13 A CB -0.852 18.260 19.000 0.187 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.588 121.894 121.300 0.010 0.000 2.402 14 W HA -0.109 4.556 4.660 0.009 0.000 0.286 14 W C 2.158 178.691 176.519 0.024 0.000 1.221 14 W CA 1.179 58.535 57.345 0.019 0.000 1.257 14 W CB -0.274 29.165 29.460 -0.036 0.000 1.120 14 W HN 0.430 nan 8.180 nan 0.000 0.551 15 G N 0.956 109.826 108.800 0.116 0.000 2.446 15 G HA2 -0.291 3.676 3.960 0.011 0.000 0.217 15 G HA3 -0.291 3.676 3.960 0.011 0.000 0.217 15 G C 1.576 176.462 174.900 -0.023 0.000 1.168 15 G CA 0.875 45.997 45.100 0.036 0.000 0.771 15 G HN 0.068 nan 8.290 nan 0.000 0.551 16 K N 0.308 120.706 120.400 -0.003 0.000 2.148 16 K HA 0.043 4.370 4.320 0.011 0.000 0.204 16 K C 2.585 179.173 176.600 -0.019 0.000 1.050 16 K CA 0.486 56.776 56.287 0.005 0.000 0.942 16 K CB -0.686 31.837 32.500 0.039 0.000 0.724 16 K HN 0.279 nan 8.250 nan 0.000 0.446 17 V N 0.821 120.663 119.914 -0.121 0.000 2.287 17 V HA -0.224 3.903 4.120 0.011 0.000 0.248 17 V C 1.836 177.768 176.094 -0.269 0.000 1.053 17 V CA 1.973 64.141 62.300 -0.220 0.000 1.027 17 V CB -1.169 30.268 31.823 -0.643 0.000 0.646 17 V HN 0.631 nan 8.190 nan 0.000 0.447 18 G N -0.026 108.583 108.800 -0.319 0.000 2.651 18 G HA2 -0.361 3.606 3.960 0.011 0.000 0.315 18 G HA3 -0.361 3.606 3.960 0.011 0.000 0.315 18 G C 1.072 175.785 174.900 -0.312 0.000 1.258 18 G CA 0.698 45.654 45.100 -0.239 0.000 1.002 18 G HN 1.237 nan 8.290 nan 0.000 0.551 19 A N -0.898 121.704 122.820 -0.363 0.000 2.209 19 A HA 0.200 4.527 4.320 0.011 0.000 0.212 19 A C 1.695 178.937 177.584 -0.569 0.000 1.158 19 A CA 1.757 53.548 52.037 -0.410 0.000 0.742 19 A CB -0.473 18.289 19.000 -0.396 0.000 0.790 19 A HN 0.714 nan 8.150 nan 0.000 0.472 20 H N -0.656 118.139 119.070 -0.460 0.000 2.547 20 H HA 0.221 4.784 4.556 0.012 0.000 0.266 20 H C 2.254 177.065 175.328 -0.862 0.000 0.988 20 H CA 0.631 56.238 56.048 -0.735 0.000 1.147 20 H CB -0.213 28.826 29.762 -1.206 0.000 1.365 20 H HN 0.554 nan 8.280 nan 0.000 0.589 21 A N 1.232 123.745 122.820 -0.511 0.000 1.903 21 A HA -0.185 4.142 4.320 0.011 0.000 0.219 21 A C 2.806 180.314 177.584 -0.127 0.000 1.191 21 A CA 1.831 53.661 52.037 -0.346 0.000 0.638 21 A CB -1.196 17.683 19.000 -0.201 0.000 0.823 21 A HN 0.468 nan 8.150 nan 0.000 0.451 22 G N -0.897 107.847 108.800 -0.094 0.000 2.421 22 G HA2 -0.276 3.691 3.960 0.011 0.000 0.216 22 G HA3 -0.276 3.691 3.960 0.011 0.000 0.216 22 G C 1.498 176.399 174.900 0.001 0.000 1.171 22 G CA 1.096 46.191 45.100 -0.008 0.000 0.775 22 G HN 0.673 nan 8.290 nan 0.000 0.543 23 E N -0.699 119.464 120.200 -0.062 0.000 2.085 23 E HA -0.176 4.181 4.350 0.011 0.000 0.194 23 E C 2.174 178.853 176.600 0.130 0.000 0.994 23 E CA 0.899 57.300 56.400 0.002 0.000 0.801 23 E CB -0.155 29.516 29.700 -0.048 0.000 0.743 23 E HN 0.504 nan 8.360 nan 0.000 0.453 24 Y N -0.093 120.157 120.300 -0.083 0.000 2.242 24 Y HA 0.011 4.569 4.550 0.014 0.000 0.291 24 Y C 2.512 178.427 175.900 0.024 0.000 1.137 24 Y CA 0.978 59.018 58.100 -0.100 0.000 1.181 24 Y CB -1.254 37.107 38.460 -0.164 0.000 0.989 24 Y HN 0.141 nan 8.280 nan 0.000 0.527 25 G N -0.209 108.738 108.800 0.246 0.000 2.440 25 G HA2 -0.230 3.737 3.960 0.011 0.000 0.218 25 G HA3 -0.230 3.737 3.960 0.011 0.000 0.218 25 G C 1.961 177.020 174.900 0.266 0.000 1.154 25 G CA 1.340 46.597 45.100 0.261 0.000 0.767 25 G HN 0.457 nan 8.290 nan 0.000 0.552 26 A N 0.573 123.506 122.820 0.189 0.000 1.873 26 A HA 0.009 4.336 4.320 0.011 0.000 0.215 26 A C 2.155 179.836 177.584 0.160 0.000 1.186 26 A CA 1.945 54.079 52.037 0.161 0.000 0.616 26 A CB -0.520 18.534 19.000 0.090 0.000 0.823 26 A HN 0.458 nan 8.150 nan 0.000 0.442 27 E N -0.044 120.242 120.200 0.143 0.000 2.085 27 E HA -0.180 4.177 4.350 0.011 0.000 0.194 27 E C 2.124 178.762 176.600 0.064 0.000 0.994 27 E CA 1.136 57.608 56.400 0.119 0.000 0.801 27 E CB -0.255 29.525 29.700 0.134 0.000 0.743 27 E HN 0.535 nan 8.360 nan 0.000 0.453 28 A N 0.095 122.944 122.820 0.049 0.000 1.902 28 A HA -0.194 4.133 4.320 0.011 0.000 0.217 28 A C 1.923 179.405 177.584 -0.170 0.000 1.181 28 A CA 1.445 53.452 52.037 -0.051 0.000 0.623 28 A CB -0.946 18.028 19.000 -0.044 0.000 0.818 28 A HN 0.436 nan 8.150 nan 0.000 0.443 29 Y N -0.297 119.896 120.300 -0.179 0.000 2.181 29 Y HA -0.198 4.361 4.550 0.014 0.000 0.288 29 Y C 2.529 178.096 175.900 -0.554 0.000 1.146 29 Y CA 1.947 59.767 58.100 -0.467 0.000 1.164 29 Y CB -0.177 38.039 38.460 -0.407 0.000 0.982 29 Y HN 0.545 nan 8.280 nan 0.000 0.515 30 E N 0.215 120.403 120.200 -0.020 0.000 2.077 30 E HA -0.225 4.132 4.350 0.011 0.000 0.193 30 E C 2.232 178.854 176.600 0.037 0.000 0.989 30 E CA 1.151 57.615 56.400 0.107 0.000 0.800 30 E CB -0.031 29.773 29.700 0.174 0.000 0.746 30 E HN 0.386 nan 8.360 nan 0.000 0.452 31 R N 0.031 120.517 120.500 -0.023 0.000 2.083 31 R HA -0.158 4.189 4.340 0.011 0.000 0.237 31 R C 2.570 178.836 176.300 -0.056 0.000 1.137 31 R CA 1.882 57.955 56.100 -0.044 0.000 0.951 31 R CB -0.393 29.870 30.300 -0.063 0.000 0.851 31 R HN 0.344 nan 8.270 nan 0.000 0.434 32 M N 0.033 119.564 119.600 -0.116 0.000 2.117 32 M HA -0.165 4.322 4.480 0.011 0.000 0.262 32 M C 1.438 177.774 176.300 0.061 0.000 1.065 32 M CA 1.750 57.026 55.300 -0.040 0.000 1.114 32 M CB -0.013 32.430 32.600 -0.262 0.000 1.361 32 M HN 0.023 nan 8.290 nan 0.000 0.408 33 F N 0.552 120.556 119.950 0.090 0.000 2.171 33 F HA -0.160 4.375 4.527 0.013 0.000 0.300 33 F C 2.052 177.879 175.800 0.044 0.000 1.090 33 F CA 1.163 59.214 58.000 0.085 0.000 1.293 33 F CB -1.100 37.942 39.000 0.069 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -1.500 119.828 121.223 0.175 0.000 2.095 34 L HA -0.106 4.241 4.340 0.011 0.000 0.204 34 L C 2.359 179.193 176.870 -0.060 0.000 1.080 34 L CA 1.054 55.928 54.840 0.056 0.000 0.759 34 L CB -0.829 41.243 42.059 0.022 0.000 0.914 34 L HN -0.001 nan 8.230 nan 0.000 0.439 35 S N -0.583 114.998 115.700 -0.197 0.000 2.395 35 S HA 0.035 4.512 4.470 0.011 0.000 0.225 35 S C 0.308 174.500 174.600 -0.680 0.000 1.027 35 S CA 0.858 58.733 58.200 -0.543 0.000 0.965 35 S CB 0.019 62.680 63.200 -0.898 0.000 0.812 35 S HN 0.161 nan 8.310 nan 0.000 0.482 36 F N 0.871 120.873 119.950 0.086 0.000 2.564 36 F HA 0.411 4.942 4.527 0.006 0.000 0.361 36 F C -2.363 173.517 175.800 0.134 0.000 1.161 36 F CA -2.631 55.423 58.000 0.090 0.000 1.198 36 F CB 1.136 40.181 39.000 0.074 0.000 1.424 36 F HN -0.055 nan 8.300 nan 0.000 0.517 37 P HA -0.135 nan 4.420 nan 0.000 0.222 37 P C 1.748 179.167 177.300 0.198 0.000 1.147 37 P CA 1.420 64.632 63.100 0.188 0.000 0.790 37 P CB -0.080 31.686 31.700 0.110 0.000 0.780 38 T N -3.637 111.039 114.554 0.204 0.000 2.929 38 T HA -0.150 4.207 4.350 0.011 0.000 0.271 38 T C 1.665 176.509 174.700 0.240 0.000 1.085 38 T CA 1.848 64.052 62.100 0.173 0.000 1.125 38 T CB -1.790 67.167 68.868 0.149 0.000 0.874 38 T HN 0.227 nan 8.240 nan 0.000 0.494 39 T N 0.024 114.788 114.554 0.349 0.000 3.007 39 T HA 0.057 4.414 4.350 0.011 0.000 0.270 39 T C 1.726 176.788 174.700 0.603 0.000 1.107 39 T CA 0.571 62.971 62.100 0.500 0.000 1.118 39 T CB -0.473 68.681 68.868 0.478 0.000 0.889 39 T HN 0.444 nan 8.240 nan 0.000 0.506 40 K N 1.373 122.009 120.400 0.393 0.000 2.442 40 K HA -0.030 4.297 4.320 0.011 0.000 0.198 40 K C 2.426 179.110 176.600 0.141 0.000 1.042 40 K CA 1.382 57.772 56.287 0.171 0.000 0.958 40 K CB -0.339 32.160 32.500 -0.001 0.000 0.766 40 K HN 0.680 nan 8.250 nan 0.000 0.474 41 T N -2.053 112.543 114.554 0.069 0.000 3.035 41 T HA -0.118 4.239 4.350 0.011 0.000 0.268 41 T C 1.406 175.959 174.700 -0.245 0.000 1.109 41 T CA 0.749 62.773 62.100 -0.126 0.000 1.119 41 T CB -0.261 68.445 68.868 -0.270 0.000 0.900 41 T HN 0.177 nan 8.240 nan 0.000 0.503 42 Y N 0.083 120.427 120.300 0.072 0.000 2.490 42 Y HA 0.424 4.980 4.550 0.011 0.000 0.281 42 Y C 0.295 175.932 175.900 -0.439 0.000 1.174 42 Y CA -0.833 57.173 58.100 -0.158 0.000 1.295 42 Y CB 0.113 38.444 38.460 -0.214 0.000 1.062 42 Y HN 0.231 nan 8.280 nan 0.000 0.522 43 F N 0.142 120.107 119.950 0.025 0.000 2.623 43 F HA 0.334 4.867 4.527 0.011 0.000 0.361 43 F C -1.807 173.925 175.800 -0.113 0.000 1.469 43 F CA -2.295 55.588 58.000 -0.194 0.000 1.126 43 F CB 0.632 39.338 39.000 -0.492 0.000 1.221 43 F HN -0.136 nan 8.300 nan 0.000 0.536 44 P HA -0.185 nan 4.420 nan 0.000 0.223 44 P C 1.048 178.475 177.300 0.212 0.000 1.151 44 P CA 1.569 64.752 63.100 0.139 0.000 0.787 44 P CB -0.118 31.634 31.700 0.087 0.000 0.788 45 H N -3.077 116.064 119.070 0.117 0.000 2.533 45 H HA 0.246 4.808 4.556 0.011 0.000 0.271 45 H C -0.057 175.513 175.328 0.404 0.000 1.000 45 H CA -0.670 55.496 56.048 0.197 0.000 1.149 45 H CB -0.809 29.061 29.762 0.180 0.000 1.375 45 H HN 0.020 nan 8.280 nan 0.000 0.582 46 F N 1.754 121.559 119.950 -0.241 0.000 2.470 46 F HA 0.259 4.793 4.527 0.011 0.000 0.329 46 F C 0.351 176.083 175.800 -0.114 0.000 1.072 46 F CA -1.888 55.987 58.000 -0.208 0.000 0.989 46 F CB 1.560 40.428 39.000 -0.219 0.000 1.193 46 F HN -0.031 nan 8.300 nan 0.000 0.481 47 D N 2.769 123.142 120.400 -0.046 0.000 2.325 47 D HA 0.160 4.807 4.640 0.011 0.000 0.251 47 D C 0.292 176.572 176.300 -0.033 0.000 1.196 47 D CA 0.276 54.248 54.000 -0.047 0.000 0.866 47 D CB 0.622 41.372 40.800 -0.084 0.000 1.101 47 D HN 0.509 nan 8.370 nan 0.000 0.476 48 L N 2.742 123.950 121.223 -0.025 0.000 2.667 48 L HA 0.077 4.423 4.340 0.011 0.000 0.232 48 L C 0.993 177.873 176.870 0.018 0.000 1.138 48 L CA -0.240 54.573 54.840 -0.045 0.000 0.921 48 L CB -0.062 41.885 42.059 -0.187 0.000 1.180 48 L HN 0.313 nan 8.230 nan 0.000 0.487 49 S N -1.870 113.843 115.700 0.021 0.000 2.585 49 S HA 0.046 4.523 4.470 0.011 0.000 0.273 49 S C 0.093 174.746 174.600 0.089 0.000 1.339 49 S CA -0.506 57.729 58.200 0.059 0.000 1.028 49 S CB 0.573 63.796 63.200 0.038 0.000 0.906 49 S HN 0.315 nan 8.310 nan 0.000 0.528 50 H N 1.324 120.414 119.070 0.035 0.000 3.167 50 H HA 0.317 4.880 4.556 0.011 0.000 0.306 50 H C 1.591 176.935 175.328 0.026 0.000 0.965 50 H CA 1.785 57.857 56.048 0.040 0.000 1.408 50 H CB -0.453 29.328 29.762 0.032 0.000 1.406 50 H HN 1.248 nan 8.280 nan 0.000 0.576 51 G N 2.951 111.463 108.800 -0.479 0.000 2.176 51 G HA2 -0.304 3.662 3.960 0.011 0.000 0.232 51 G HA3 -0.304 3.662 3.960 0.011 0.000 0.232 51 G C 0.494 175.291 174.900 -0.172 0.000 0.986 51 G CA 0.296 45.163 45.100 -0.388 0.000 0.643 51 G HN 0.938 nan 8.290 nan 0.000 0.522 52 S N 0.487 116.117 115.700 -0.115 0.000 2.558 52 S HA 0.470 4.947 4.470 0.011 0.000 0.293 52 S C 1.880 176.410 174.600 -0.116 0.000 1.292 52 S CA 0.798 58.936 58.200 -0.103 0.000 1.063 52 S CB 0.926 64.073 63.200 -0.089 0.000 0.831 52 S HN 1.693 nan 8.310 nan 0.000 0.499 53 A N 4.436 127.179 122.820 -0.128 0.000 2.014 53 A HA -0.059 4.267 4.320 0.011 0.000 0.218 53 A C 2.104 179.588 177.584 -0.167 0.000 1.163 53 A CA 1.341 53.305 52.037 -0.121 0.000 0.652 53 A CB -0.494 18.445 19.000 -0.102 0.000 0.808 53 A HN 0.957 nan 8.150 nan 0.000 0.449 54 Q N -0.536 119.089 119.800 -0.292 0.000 2.079 54 Q HA -0.098 4.249 4.340 0.011 0.000 0.200 54 Q C 2.038 177.878 176.000 -0.265 0.000 0.974 54 Q CA 1.581 57.061 55.803 -0.539 0.000 0.840 54 Q CB -0.333 27.664 28.738 -1.234 0.000 0.898 54 Q HN 0.470 nan 8.270 nan 0.000 0.430 55 V N 1.110 120.954 119.914 -0.116 0.000 2.427 55 V HA -0.247 3.880 4.120 0.011 0.000 0.248 55 V C 1.939 178.033 176.094 -0.001 0.000 1.051 55 V CA 1.734 64.056 62.300 0.037 0.000 1.048 55 V CB -0.323 31.554 31.823 0.091 0.000 0.666 55 V HN 0.254 nan 8.190 nan 0.000 0.456 56 K N 0.217 120.601 120.400 -0.028 0.000 2.148 56 K HA -0.060 4.267 4.320 0.011 0.000 0.204 56 K C 2.186 178.784 176.600 -0.003 0.000 1.050 56 K CA 1.301 57.579 56.287 -0.014 0.000 0.942 56 K CB -0.580 31.899 32.500 -0.036 0.000 0.724 56 K HN 0.540 nan 8.250 nan 0.000 0.446 57 G N 0.547 109.337 108.800 -0.015 0.000 2.402 57 G HA2 -0.292 3.674 3.960 0.011 0.000 0.216 57 G HA3 -0.292 3.674 3.960 0.011 0.000 0.216 57 G C 1.485 176.414 174.900 0.048 0.000 1.162 57 G CA 0.599 45.707 45.100 0.013 0.000 0.777 57 G HN 0.221 nan 8.290 nan 0.000 0.539 58 Q N 0.735 120.566 119.800 0.052 0.000 2.084 58 Q HA 0.065 4.412 4.340 0.011 0.000 0.202 58 Q C 2.515 178.492 176.000 -0.038 0.000 0.978 58 Q CA 2.059 57.863 55.803 0.003 0.000 0.844 58 Q CB -0.917 27.754 28.738 -0.111 0.000 0.898 58 Q HN 0.300 nan 8.270 nan 0.000 0.426 59 G N 0.296 109.086 108.800 -0.017 0.000 2.418 59 G HA2 -0.320 3.647 3.960 0.011 0.000 0.217 59 G HA3 -0.320 3.647 3.960 0.011 0.000 0.217 59 G C 1.483 176.463 174.900 0.133 0.000 1.158 59 G CA 1.144 46.312 45.100 0.114 0.000 0.771 59 G HN 0.385 nan 8.290 nan 0.000 0.545 60 K N 0.877 121.329 120.400 0.087 0.000 2.057 60 K HA 0.004 4.331 4.320 0.011 0.000 0.207 60 K C 2.388 179.054 176.600 0.110 0.000 1.049 60 K CA 1.424 57.761 56.287 0.083 0.000 0.931 60 K CB -0.291 32.237 32.500 0.047 0.000 0.714 60 K HN 0.254 nan 8.250 nan 0.000 0.440 61 K N -0.221 120.244 120.400 0.109 0.000 2.063 61 K HA -0.097 4.230 4.320 0.011 0.000 0.208 61 K C 1.967 178.666 176.600 0.165 0.000 1.048 61 K CA 1.580 57.944 56.287 0.128 0.000 0.928 61 K CB -0.188 32.387 32.500 0.125 0.000 0.713 61 K HN -0.019 nan 8.250 nan 0.000 0.442 62 V N 1.155 121.188 119.914 0.199 0.000 2.427 62 V HA -0.211 3.916 4.120 0.011 0.000 0.248 62 V C 2.290 178.533 176.094 0.249 0.000 1.051 62 V CA 1.880 64.329 62.300 0.248 0.000 1.048 62 V CB -0.512 31.524 31.823 0.355 0.000 0.666 62 V HN 0.345 nan 8.190 nan 0.000 0.456 63 A N -0.029 122.949 122.820 0.264 0.000 1.902 63 A HA -0.231 4.096 4.320 0.011 0.000 0.217 63 A C 1.975 179.753 177.584 0.323 0.000 1.181 63 A CA 1.962 54.205 52.037 0.344 0.000 0.623 63 A CB -0.570 18.590 19.000 0.268 0.000 0.818 63 A HN 0.520 nan 8.150 nan 0.000 0.443 64 D N 0.150 120.682 120.400 0.220 0.000 2.144 64 D HA -0.038 4.609 4.640 0.011 0.000 0.199 64 D C 2.194 178.596 176.300 0.170 0.000 0.984 64 D CA 1.488 55.599 54.000 0.185 0.000 0.834 64 D CB -0.429 40.450 40.800 0.132 0.000 0.955 64 D HN 0.422 nan 8.370 nan 0.000 0.465 65 A N 0.543 123.455 122.820 0.153 0.000 1.933 65 A HA -0.123 4.204 4.320 0.011 0.000 0.218 65 A C 2.006 179.644 177.584 0.090 0.000 1.175 65 A CA 0.843 52.950 52.037 0.117 0.000 0.628 65 A CB -0.407 18.661 19.000 0.114 0.000 0.814 65 A HN 0.134 nan 8.150 nan 0.000 0.444 66 L N -0.297 120.976 121.223 0.083 0.000 2.156 66 L HA -0.060 4.287 4.340 0.011 0.000 0.208 66 L C 2.586 179.365 176.870 -0.152 0.000 1.095 66 L CA 2.127 56.931 54.840 -0.061 0.000 0.770 66 L CB -1.800 40.156 42.059 -0.172 0.000 0.914 66 L HN 0.349 nan 8.230 nan 0.000 0.439 67 T N -0.258 114.358 114.554 0.104 0.000 2.708 67 T HA -0.196 4.161 4.350 0.011 0.000 0.266 67 T C 1.755 176.522 174.700 0.113 0.000 1.037 67 T CA 1.655 63.880 62.100 0.207 0.000 1.146 67 T CB -0.194 68.902 68.868 0.380 0.000 0.865 67 T HN 0.257 nan 8.240 nan 0.000 0.435 68 N N 1.478 120.262 118.700 0.140 0.000 2.120 68 N HA -0.053 4.694 4.740 0.011 0.000 0.188 68 N C 1.888 177.533 175.510 0.224 0.000 1.024 68 N CA 1.622 54.788 53.050 0.194 0.000 0.852 68 N CB -0.506 38.071 38.487 0.150 0.000 1.003 68 N HN 0.369 nan 8.380 nan 0.000 0.424 69 A N -0.063 122.836 122.820 0.132 0.000 1.933 69 A HA -0.049 4.278 4.320 0.011 0.000 0.218 69 A C 2.456 180.136 177.584 0.161 0.000 1.175 69 A CA 1.572 53.703 52.037 0.158 0.000 0.628 69 A CB -0.827 18.247 19.000 0.124 0.000 0.814 69 A HN 0.174 nan 8.150 nan 0.000 0.444 70 V N -0.119 119.801 119.914 0.010 0.000 2.343 70 V HA -0.246 3.881 4.120 0.011 0.000 0.247 70 V C 3.038 179.083 176.094 -0.082 0.000 1.051 70 V CA 1.893 64.088 62.300 -0.176 0.000 1.036 70 V CB -1.217 30.373 31.823 -0.389 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.271 121.522 122.820 -0.044 0.000 1.972 71 A HA -0.192 4.135 4.320 0.011 0.000 0.219 71 A C 1.679 179.059 177.584 -0.340 0.000 1.169 71 A CA 1.428 53.371 52.037 -0.158 0.000 0.635 71 A CB -0.496 18.410 19.000 -0.157 0.000 0.810 71 A HN 0.720 nan 8.150 nan 0.000 0.446 72 H N -1.210 117.871 119.070 0.019 0.000 2.481 72 H HA 0.211 4.774 4.556 0.011 0.000 0.273 72 H C 1.274 176.619 175.328 0.029 0.000 1.145 72 H CA 0.239 56.300 56.048 0.021 0.000 0.964 72 H CB 0.337 30.112 29.762 0.023 0.000 1.722 72 H HN 0.248 nan 8.280 nan 0.000 0.573 73 V N 0.794 120.756 119.914 0.080 0.000 2.688 73 V HA -0.192 3.935 4.120 0.011 0.000 0.256 73 V C 1.103 177.246 176.094 0.082 0.000 1.084 73 V CA 1.918 64.278 62.300 0.099 0.000 1.103 73 V CB 0.053 31.905 31.823 0.049 0.000 0.688 73 V HN 0.423 nan 8.190 nan 0.000 0.480 74 D N -0.448 119.988 120.400 0.060 0.000 2.339 74 D HA 0.074 4.721 4.640 0.011 0.000 0.217 74 D C 0.322 176.655 176.300 0.055 0.000 1.050 74 D CA 0.487 54.515 54.000 0.047 0.000 0.856 74 D CB 0.437 41.255 40.800 0.030 0.000 0.922 74 D HN 0.538 nan 8.370 nan 0.000 0.518 75 D N -0.064 120.385 120.400 0.081 0.000 3.078 75 D HA 0.156 4.803 4.640 0.011 0.000 0.363 75 D C 1.307 177.640 176.300 0.055 0.000 1.391 75 D CA -0.136 53.904 54.000 0.068 0.000 0.754 75 D CB 0.134 40.992 40.800 0.097 0.000 1.238 75 D HN -0.193 nan 8.370 nan 0.000 0.500 76 M N 0.026 119.652 119.600 0.044 0.000 2.117 76 M HA -0.011 4.475 4.480 0.011 0.000 0.262 76 M C -0.835 175.453 176.300 -0.020 0.000 1.065 76 M CA 1.648 56.960 55.300 0.021 0.000 1.114 76 M CB -0.892 31.713 32.600 0.008 0.000 1.361 76 M HN 0.098 nan 8.290 nan 0.000 0.408 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 0.803 178.085 177.300 -0.030 0.000 1.150 77 P CA 1.377 64.457 63.100 -0.033 0.000 0.837 77 P CB -0.172 31.512 31.700 -0.028 0.000 0.786 78 N N -0.526 118.156 118.700 -0.029 0.000 2.207 78 N HA -0.067 4.680 4.740 0.011 0.000 0.182 78 N C 1.614 177.080 175.510 -0.075 0.000 1.020 78 N CA 1.231 54.257 53.050 -0.040 0.000 0.858 78 N CB -0.735 37.731 38.487 -0.035 0.000 0.991 78 N HN -0.085 nan 8.380 nan 0.000 0.427 79 A N -0.056 122.698 122.820 -0.110 0.000 2.014 79 A HA 0.086 4.412 4.320 0.011 0.000 0.218 79 A C 1.696 179.226 177.584 -0.090 0.000 1.163 79 A CA 0.717 52.644 52.037 -0.183 0.000 0.652 79 A CB -0.338 18.486 19.000 -0.292 0.000 0.808 79 A HN 0.358 nan 8.150 nan 0.000 0.449 80 L N -0.814 120.378 121.223 -0.052 0.000 2.700 80 L HA 0.106 4.452 4.340 0.011 0.000 0.234 80 L C 2.194 179.058 176.870 -0.011 0.000 1.156 80 L CA 0.307 55.130 54.840 -0.028 0.000 0.946 80 L CB 0.010 42.041 42.059 -0.046 0.000 1.216 80 L HN 0.407 nan 8.230 nan 0.000 0.493 81 S N 1.065 116.757 115.700 -0.013 0.000 2.359 81 S HA -0.264 4.213 4.470 0.011 0.000 0.223 81 S C 2.190 176.808 174.600 0.031 0.000 1.039 81 S CA 1.902 60.105 58.200 0.004 0.000 1.042 81 S CB 0.115 63.316 63.200 0.000 0.000 0.915 81 S HN 0.545 nan 8.310 nan 0.000 0.439 82 A N 0.833 123.672 122.820 0.032 0.000 1.933 82 A HA 0.016 4.343 4.320 0.011 0.000 0.218 82 A C 2.073 179.708 177.584 0.085 0.000 1.175 82 A CA 1.352 53.420 52.037 0.053 0.000 0.628 82 A CB -0.720 18.306 19.000 0.043 0.000 0.814 82 A HN 0.505 nan 8.150 nan 0.000 0.444 83 L N -0.031 121.251 121.223 0.098 0.000 2.093 83 L HA -0.070 4.277 4.340 0.011 0.000 0.208 83 L C 2.683 179.696 176.870 0.239 0.000 1.085 83 L CA 2.057 57.009 54.840 0.187 0.000 0.755 83 L CB -0.889 41.257 42.059 0.144 0.000 0.904 83 L HN 0.337 nan 8.230 nan 0.000 0.435 84 S N -0.558 115.207 115.700 0.108 0.000 2.368 84 S HA -0.168 4.309 4.470 0.011 0.000 0.225 84 S C 1.557 176.207 174.600 0.083 0.000 1.030 84 S CA 1.245 59.491 58.200 0.077 0.000 0.999 84 S CB -0.262 62.950 63.200 0.021 0.000 0.844 84 S HN 0.473 nan 8.310 nan 0.000 0.459 85 D N 1.219 121.667 120.400 0.080 0.000 2.104 85 D HA -0.073 4.574 4.640 0.011 0.000 0.194 85 D C 1.917 178.247 176.300 0.052 0.000 0.994 85 D CA 0.675 54.731 54.000 0.093 0.000 0.830 85 D CB -0.471 40.414 40.800 0.141 0.000 0.959 85 D HN 0.203 nan 8.370 nan 0.000 0.452 86 L N 0.421 121.690 121.223 0.076 0.000 2.046 86 L HA -0.168 4.179 4.340 0.011 0.000 0.208 86 L C 1.978 178.809 176.870 -0.066 0.000 1.077 86 L CA 1.931 56.776 54.840 0.010 0.000 0.747 86 L CB -0.568 41.495 42.059 0.007 0.000 0.896 86 L HN 0.050 nan 8.230 nan 0.000 0.432 87 H N -0.839 118.239 119.070 0.013 0.000 2.395 87 H HA 0.112 4.675 4.556 0.012 0.000 0.299 87 H C 2.164 177.372 175.328 -0.201 0.000 1.070 87 H CA 1.235 57.315 56.048 0.053 0.000 1.356 87 H CB -0.500 29.435 29.762 0.289 0.000 1.401 87 H HN 0.464 nan 8.280 nan 0.000 0.524 88 A N 0.581 123.248 122.820 -0.254 0.000 1.877 88 A HA -0.191 4.136 4.320 0.011 0.000 0.216 88 A C 1.457 178.568 177.584 -0.788 0.000 1.186 88 A CA 1.912 53.439 52.037 -0.850 0.000 0.620 88 A CB -0.280 18.231 19.000 -0.814 0.000 0.822 88 A HN 0.495 nan 8.150 nan 0.000 0.443 89 H N -2.476 116.498 119.070 -0.160 0.000 2.740 89 H HA 0.236 4.799 4.556 0.012 0.000 0.265 89 H C 1.647 176.914 175.328 -0.102 0.000 0.978 89 H CA 1.052 57.027 56.048 -0.121 0.000 1.198 89 H CB 0.534 30.254 29.762 -0.071 0.000 1.467 89 H HN 0.586 nan 8.280 nan 0.000 0.511 90 K N 0.576 120.954 120.400 -0.037 0.000 2.418 90 K HA 0.167 4.494 4.320 0.011 0.000 0.208 90 K C 1.742 178.287 176.600 -0.091 0.000 1.261 90 K CA 0.023 56.279 56.287 -0.053 0.000 0.874 90 K CB 0.503 32.975 32.500 -0.047 0.000 1.451 90 K HN -0.031 nan 8.250 nan 0.000 0.466 91 L N 0.888 122.032 121.223 -0.132 0.000 2.072 91 L HA 0.045 4.392 4.340 0.011 0.000 0.205 91 L C 0.518 177.356 176.870 -0.052 0.000 1.079 91 L CA 0.751 55.516 54.840 -0.126 0.000 0.752 91 L CB -0.283 41.633 42.059 -0.239 0.000 0.906 91 L HN 0.245 nan 8.230 nan 0.000 0.436 92 R N -0.377 120.068 120.500 -0.091 0.000 3.333 92 R HA -0.133 4.214 4.340 0.011 0.000 0.256 92 R C -0.716 175.649 176.300 0.109 0.000 1.010 92 R CA -0.033 56.013 56.100 -0.090 0.000 0.680 92 R CB -1.957 28.307 30.300 -0.061 0.000 1.102 92 R HN 0.062 nan 8.270 nan 0.000 0.440 93 V N 1.005 120.989 119.914 0.117 0.000 2.529 93 V HA -0.013 4.114 4.120 0.011 0.000 0.292 93 V C 1.234 177.447 176.094 0.198 0.000 1.028 93 V CA -0.081 62.135 62.300 -0.140 0.000 1.074 93 V CB 1.001 32.595 31.823 -0.381 0.000 0.958 93 V HN 0.261 nan 8.190 nan 0.000 0.481 94 D N 6.763 127.270 120.400 0.178 0.000 2.488 94 D HA 0.030 4.677 4.640 0.011 0.000 0.238 94 D C -1.481 174.918 176.300 0.166 0.000 1.138 94 D CA -1.171 52.968 54.000 0.231 0.000 0.873 94 D CB 1.890 42.827 40.800 0.228 0.000 1.183 94 D HN 0.258 nan 8.370 nan 0.000 0.458 95 P HA -0.183 nan 4.420 nan 0.000 0.216 95 P C 1.627 179.020 177.300 0.156 0.000 1.150 95 P CA 1.060 64.257 63.100 0.161 0.000 0.843 95 P CB -0.064 31.598 31.700 -0.062 0.000 0.787 96 V N -1.431 118.521 119.914 0.062 0.000 2.453 96 V HA -0.324 3.803 4.120 0.011 0.000 0.252 96 V C 1.615 177.688 176.094 -0.036 0.000 1.068 96 V CA 2.414 64.718 62.300 0.007 0.000 1.070 96 V CB -1.987 29.837 31.823 0.002 0.000 0.664 96 V HN 0.049 nan 8.190 nan 0.000 0.461 97 N N -0.042 118.621 118.700 -0.061 0.000 2.381 97 N HA 0.028 4.775 4.740 0.011 0.000 0.182 97 N C 1.459 176.810 175.510 -0.264 0.000 1.025 97 N CA 1.551 54.493 53.050 -0.181 0.000 0.888 97 N CB -0.374 37.956 38.487 -0.260 0.000 0.965 97 N HN 0.571 nan 8.380 nan 0.000 0.438 98 F N 1.525 121.397 119.950 -0.129 0.000 2.186 98 F HA -0.108 4.424 4.527 0.010 0.000 0.299 98 F C 2.272 177.991 175.800 -0.134 0.000 1.090 98 F CA 0.984 58.899 58.000 -0.141 0.000 1.307 98 F CB -0.206 38.692 39.000 -0.169 0.000 1.019 98 F HN 0.063 nan 8.300 nan 0.000 0.489 99 K N 0.698 121.121 120.400 0.038 0.000 2.211 99 K HA -0.109 4.217 4.320 0.011 0.000 0.203 99 K C 1.674 178.224 176.600 -0.083 0.000 1.050 99 K CA 1.414 57.686 56.287 -0.025 0.000 0.945 99 K CB -0.455 32.011 32.500 -0.055 0.000 0.732 99 K HN 0.317 nan 8.250 nan 0.000 0.451 100 L N 0.750 121.864 121.223 -0.182 0.000 2.131 100 L HA -0.041 4.306 4.340 0.011 0.000 0.206 100 L C 2.555 179.366 176.870 -0.098 0.000 1.087 100 L CA 0.594 55.258 54.840 -0.293 0.000 0.767 100 L CB -0.410 41.353 42.059 -0.493 0.000 0.917 100 L HN 0.246 nan 8.230 nan 0.000 0.441 101 L N -0.739 120.397 121.223 -0.145 0.000 2.109 101 L HA -0.149 4.198 4.340 0.011 0.000 0.207 101 L C 2.642 179.462 176.870 -0.083 0.000 1.086 101 L CA 1.074 55.800 54.840 -0.190 0.000 0.760 101 L CB -0.013 41.864 42.059 -0.303 0.000 0.910 101 L HN 0.247 nan 8.230 nan 0.000 0.437 102 S N -1.206 114.482 115.700 -0.020 0.000 2.368 102 S HA -0.264 4.213 4.470 0.011 0.000 0.225 102 S C 1.852 176.498 174.600 0.077 0.000 1.030 102 S CA 1.256 59.476 58.200 0.033 0.000 0.999 102 S CB -0.512 62.714 63.200 0.044 0.000 0.844 102 S HN 0.589 nan 8.310 nan 0.000 0.459 103 H N 0.041 119.116 119.070 0.010 0.000 2.353 103 H HA -0.099 4.463 4.556 0.009 0.000 0.300 103 H C 2.037 177.395 175.328 0.049 0.000 1.090 103 H CA 1.695 57.775 56.048 0.053 0.000 1.327 103 H CB -0.328 29.473 29.762 0.064 0.000 1.383 103 H HN 0.398 nan 8.280 nan 0.000 0.508 104 C N 0.688 119.953 119.300 -0.059 0.000 2.440 104 C HA -0.084 4.383 4.460 0.011 0.000 0.278 104 C C 2.910 177.813 174.990 -0.146 0.000 1.295 104 C CA 0.027 58.959 59.018 -0.143 0.000 1.738 104 C CB -1.036 26.672 27.740 -0.053 0.000 1.987 104 C HN 0.481 nan 8.230 nan 0.000 0.492 105 L N 0.634 121.811 121.223 -0.078 0.000 2.013 105 L HA -0.161 4.186 4.340 0.011 0.000 0.212 105 L C 2.389 179.231 176.870 -0.046 0.000 1.073 105 L CA 1.785 56.619 54.840 -0.011 0.000 0.753 105 L CB -1.296 40.806 42.059 0.071 0.000 0.890 105 L HN 0.337 nan 8.230 nan 0.000 0.432 106 L N -1.783 119.406 121.223 -0.057 0.000 2.042 106 L HA -0.242 4.105 4.340 0.011 0.000 0.210 106 L C 2.448 179.108 176.870 -0.351 0.000 1.076 106 L CA 0.929 55.715 54.840 -0.090 0.000 0.749 106 L CB -0.466 41.609 42.059 0.025 0.000 0.893 106 L HN 0.102 nan 8.230 nan 0.000 0.432 107 V N -0.594 119.103 119.914 -0.361 0.000 2.343 107 V HA -0.299 3.828 4.120 0.011 0.000 0.247 107 V C 2.521 178.408 176.094 -0.345 0.000 1.051 107 V CA 2.347 64.416 62.300 -0.386 0.000 1.036 107 V CB -0.782 30.825 31.823 -0.360 0.000 0.654 107 V HN 0.499 nan 8.190 nan 0.000 0.451 108 T N 0.333 114.734 114.554 -0.256 0.000 2.708 108 T HA -0.121 4.236 4.350 0.011 0.000 0.266 108 T C 1.893 176.425 174.700 -0.280 0.000 1.037 108 T CA 1.247 63.232 62.100 -0.192 0.000 1.146 108 T CB -0.298 68.498 68.868 -0.121 0.000 0.865 108 T HN 0.135 nan 8.240 nan 0.000 0.435 109 L N 1.373 122.409 121.223 -0.311 0.000 2.012 109 L HA 0.011 4.357 4.340 0.011 0.000 0.210 109 L C 2.868 179.426 176.870 -0.521 0.000 1.073 109 L CA 1.678 56.321 54.840 -0.330 0.000 0.748 109 L CB -1.654 40.343 42.059 -0.103 0.000 0.891 109 L HN 0.262 nan 8.230 nan 0.000 0.431 110 A N -0.767 121.492 122.820 -0.936 0.000 1.933 110 A HA -0.127 4.200 4.320 0.011 0.000 0.218 110 A C 2.441 179.738 177.584 -0.477 0.000 1.175 110 A CA 1.736 53.143 52.037 -1.051 0.000 0.628 110 A CB -0.746 17.553 19.000 -1.168 0.000 0.814 110 A HN 0.395 nan 8.150 nan 0.000 0.444 111 A N -1.899 120.673 122.820 -0.414 0.000 2.015 111 A HA -0.112 4.215 4.320 0.011 0.000 0.219 111 A C 1.937 179.255 177.584 -0.443 0.000 1.163 111 A CA 1.423 53.232 52.037 -0.380 0.000 0.646 111 A CB -0.601 18.155 19.000 -0.407 0.000 0.806 111 A HN 0.687 nan 8.150 nan 0.000 0.448 112 H N -2.593 116.272 119.070 -0.342 0.000 2.729 112 H HA 0.251 4.813 4.556 0.011 0.000 0.263 112 H C -0.462 174.744 175.328 -0.203 0.000 0.961 112 H CA 0.255 56.110 56.048 -0.321 0.000 1.217 112 H CB 0.652 30.040 29.762 -0.623 0.000 1.447 112 H HN 0.267 nan 8.280 nan 0.000 0.496 113 L N 3.189 124.373 121.223 -0.065 0.000 2.825 113 L HA 0.224 4.571 4.340 0.011 0.000 0.236 113 L C -1.500 175.392 176.870 0.037 0.000 1.301 113 L CA -1.530 53.317 54.840 0.011 0.000 0.977 113 L CB 1.204 43.301 42.059 0.064 0.000 1.300 113 L HN -0.031 nan 8.230 nan 0.000 0.486 114 P HA -0.184 nan 4.420 nan 0.000 0.216 114 P C 1.372 178.711 177.300 0.064 0.000 1.150 114 P CA 1.433 64.549 63.100 0.027 0.000 0.837 114 P CB 0.510 32.202 31.700 -0.012 0.000 0.786 115 A N 0.055 122.906 122.820 0.052 0.000 1.929 115 A HA -0.129 4.198 4.320 0.011 0.000 0.216 115 A C 2.086 179.711 177.584 0.069 0.000 1.176 115 A CA 1.420 53.489 52.037 0.053 0.000 0.628 115 A CB -0.964 18.057 19.000 0.036 0.000 0.816 115 A HN 0.115 nan 8.150 nan 0.000 0.444 116 E N -1.331 118.923 120.200 0.090 0.000 2.299 116 E HA 0.069 4.426 4.350 0.011 0.000 0.193 116 E C 0.265 176.940 176.600 0.125 0.000 0.998 116 E CA 0.070 56.527 56.400 0.095 0.000 0.851 116 E CB -0.137 29.626 29.700 0.106 0.000 0.795 116 E HN 0.514 nan 8.360 nan 0.000 0.492 117 F N 2.656 122.613 119.950 0.012 0.000 2.651 117 F HA 0.054 4.585 4.527 0.005 0.000 0.369 117 F C 0.437 176.257 175.800 0.034 0.000 1.187 117 F CA -0.322 57.685 58.000 0.011 0.000 1.335 117 F CB -0.777 38.203 39.000 -0.035 0.000 1.707 117 F HN -0.193 nan 8.300 nan 0.000 0.637 118 T N 0.394 114.872 114.554 -0.126 0.000 2.813 118 T HA 0.188 4.545 4.350 0.011 0.000 0.297 118 T C -1.440 173.146 174.700 -0.190 0.000 1.036 118 T CA -1.519 60.518 62.100 -0.105 0.000 1.044 118 T CB 1.156 69.992 68.868 -0.053 0.000 0.993 118 T HN 0.088 nan 8.240 nan 0.000 0.535 119 P HA -0.117 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.858 177.300 -0.110 0.000 1.154 119 P CA 1.785 64.837 63.100 -0.080 0.000 0.865 119 P CB -0.362 31.310 31.700 -0.047 0.000 0.789 120 A N -0.862 121.906 122.820 -0.086 0.000 1.898 120 A HA -0.116 4.211 4.320 0.011 0.000 0.216 120 A C 2.363 179.902 177.584 -0.075 0.000 1.181 120 A CA 1.665 53.660 52.037 -0.070 0.000 0.620 120 A CB -1.545 17.428 19.000 -0.046 0.000 0.819 120 A HN 0.056 nan 8.150 nan 0.000 0.442 121 V N -0.475 119.377 119.914 -0.103 0.000 2.453 121 V HA -0.247 3.879 4.120 0.011 0.000 0.247 121 V C 2.368 178.380 176.094 -0.136 0.000 1.048 121 V CA 2.073 64.314 62.300 -0.097 0.000 1.049 121 V CB -1.024 30.742 31.823 -0.095 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.372 119.151 119.070 -0.484 0.000 2.319 122 H HA -0.205 4.359 4.556 0.013 0.000 0.299 122 H C 2.251 177.492 175.328 -0.144 0.000 1.092 122 H CA 1.521 57.252 56.048 -0.528 0.000 1.302 122 H CB 0.125 29.463 29.762 -0.708 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.193 122.975 122.820 -0.065 0.000 1.877 123 A HA -0.167 4.160 4.320 0.011 0.000 0.216 123 A C 2.617 180.213 177.584 0.019 0.000 1.186 123 A CA 1.763 53.762 52.037 -0.064 0.000 0.620 123 A CB -0.834 18.116 19.000 -0.083 0.000 0.822 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N -0.110 115.602 115.700 0.020 0.000 2.368 124 S HA -0.109 4.368 4.470 0.011 0.000 0.225 124 S C 1.834 176.508 174.600 0.123 0.000 1.030 124 S CA 1.479 59.711 58.200 0.053 0.000 0.999 124 S CB -0.480 62.735 63.200 0.025 0.000 0.844 124 S HN 0.483 nan 8.310 nan 0.000 0.459 125 L N 1.090 122.404 121.223 0.152 0.000 2.046 125 L HA -0.170 4.177 4.340 0.011 0.000 0.208 125 L C 2.398 179.425 176.870 0.262 0.000 1.077 125 L CA 1.453 56.442 54.840 0.249 0.000 0.747 125 L CB -0.513 41.718 42.059 0.286 0.000 0.896 125 L HN 0.254 nan 8.230 nan 0.000 0.432 126 D N 0.051 120.581 120.400 0.217 0.000 2.117 126 D HA -0.181 4.466 4.640 0.011 0.000 0.197 126 D C 2.167 178.530 176.300 0.105 0.000 0.987 126 D CA 1.307 55.411 54.000 0.173 0.000 0.829 126 D CB 0.163 41.068 40.800 0.174 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.460 127 K N -0.896 119.563 120.400 0.097 0.000 2.097 127 K HA -0.114 4.213 4.320 0.011 0.000 0.206 127 K C 2.031 178.675 176.600 0.072 0.000 1.049 127 K CA 0.848 57.172 56.287 0.062 0.000 0.933 127 K CB -0.302 32.232 32.500 0.057 0.000 0.717 127 K HN 0.195 nan 8.250 nan 0.000 0.442 128 F N 1.750 121.697 119.950 -0.006 0.000 2.102 128 F HA -0.142 4.390 4.527 0.009 0.000 0.298 128 F C 1.681 177.457 175.800 -0.041 0.000 1.105 128 F CA 1.309 59.291 58.000 -0.029 0.000 1.239 128 F CB -0.205 38.775 39.000 -0.032 0.000 0.991 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N -0.011 121.113 121.223 -0.165 0.000 2.093 129 L HA -0.130 4.217 4.340 0.011 0.000 0.208 129 L C 2.795 179.528 176.870 -0.229 0.000 1.085 129 L CA 1.000 55.677 54.840 -0.272 0.000 0.755 129 L CB -1.169 40.862 42.059 -0.046 0.000 0.904 129 L HN 0.253 nan 8.230 nan 0.000 0.435 130 A N -0.583 122.158 122.820 -0.131 0.000 1.978 130 A HA -0.193 4.133 4.320 0.011 0.000 0.220 130 A C 2.499 179.973 177.584 -0.183 0.000 1.170 130 A CA 2.138 54.100 52.037 -0.125 0.000 0.636 130 A CB -0.477 18.481 19.000 -0.070 0.000 0.810 130 A HN 0.393 nan 8.150 nan 0.000 0.448 131 S N -0.630 114.944 115.700 -0.211 0.000 2.371 131 S HA -0.083 4.394 4.470 0.011 0.000 0.224 131 S C 1.885 176.307 174.600 -0.298 0.000 1.029 131 S CA 1.198 59.268 58.200 -0.217 0.000 0.978 131 S CB -0.403 62.697 63.200 -0.167 0.000 0.833 131 S HN 0.337 nan 8.310 nan 0.000 0.466 132 V N 1.894 121.543 119.914 -0.442 0.000 2.332 132 V HA -0.177 3.950 4.120 0.011 0.000 0.248 132 V C 2.458 178.336 176.094 -0.360 0.000 1.055 132 V CA 1.895 63.941 62.300 -0.423 0.000 1.038 132 V CB -0.913 30.584 31.823 -0.544 0.000 0.651 132 V HN 0.421 nan 8.190 nan 0.000 0.450 133 S N -0.541 114.950 115.700 -0.348 0.000 2.370 133 S HA -0.229 4.248 4.470 0.011 0.000 0.226 133 S C 2.093 176.369 174.600 -0.539 0.000 1.033 133 S CA 2.029 59.951 58.200 -0.464 0.000 1.011 133 S CB -0.458 62.567 63.200 -0.292 0.000 0.852 133 S HN 0.681 nan 8.310 nan 0.000 0.457 134 T N 2.066 116.402 114.554 -0.364 0.000 2.684 134 T HA -0.091 4.266 4.350 0.011 0.000 0.267 134 T C 1.925 176.449 174.700 -0.293 0.000 1.036 134 T CA 1.437 63.355 62.100 -0.302 0.000 1.148 134 T CB -0.443 68.301 68.868 -0.206 0.000 0.863 134 T HN 0.188 nan 8.240 nan 0.000 0.436 135 V N 1.505 121.261 119.914 -0.263 0.000 2.295 135 V HA -0.098 4.029 4.120 0.011 0.000 0.246 135 V C 2.474 178.421 176.094 -0.245 0.000 1.049 135 V CA 1.432 63.607 62.300 -0.208 0.000 1.024 135 V CB -0.652 31.069 31.823 -0.170 0.000 0.648 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 L N 0.664 121.670 121.223 -0.361 0.000 2.265 136 L HA -0.111 4.235 4.340 0.011 0.000 0.215 136 L C 2.164 178.793 176.870 -0.401 0.000 1.117 136 L CA 1.892 56.495 54.840 -0.395 0.000 0.782 136 L CB -0.781 40.915 42.059 -0.605 0.000 0.914 136 L HN 0.596 nan 8.230 nan 0.000 0.441 137 T N -6.579 107.633 114.554 -0.570 0.000 3.092 137 T HA 0.093 4.450 4.350 0.011 0.000 0.258 137 T C 1.656 176.165 174.700 -0.319 0.000 1.031 137 T CA 0.148 61.819 62.100 -0.715 0.000 0.925 137 T CB 0.720 68.958 68.868 -1.051 0.000 1.036 137 T HN -0.035 nan 8.240 nan 0.000 0.544 138 S N 1.862 117.451 115.700 -0.184 0.000 2.387 138 S HA -0.062 4.415 4.470 0.011 0.000 0.230 138 S C 1.635 176.238 174.600 0.006 0.000 1.035 138 S CA 1.190 59.336 58.200 -0.090 0.000 1.014 138 S CB -0.181 62.976 63.200 -0.073 0.000 0.836 138 S HN 0.580 nan 8.310 nan 0.000 0.466 139 K N -0.720 119.722 120.400 0.070 0.000 2.397 139 K HA 0.165 4.492 4.320 0.011 0.000 0.202 139 K C 0.707 177.373 176.600 0.109 0.000 1.022 139 K CA -0.157 56.181 56.287 0.086 0.000 1.141 139 K CB 0.140 32.675 32.500 0.058 0.000 0.857 139 K HN 0.302 nan 8.250 nan 0.000 0.514 140 Y N 1.779 122.026 120.300 -0.088 0.000 2.274 140 Y HA -0.160 4.398 4.550 0.013 0.000 0.290 140 Y C 1.054 176.949 175.900 -0.009 0.000 1.145 140 Y CA 0.952 59.007 58.100 -0.075 0.000 1.203 140 Y CB 0.108 38.537 38.460 -0.051 0.000 0.984 140 Y HN 0.098 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535