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 3jqo_1_b DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 0.000 0.000 0.812 172 T N -1.233 113.321 114.554 0.000 0.000 2.922 172 T HA 0.555 4.905 4.350 -0.001 0.000 0.285 172 T C 0.377 175.077 174.700 0.000 0.000 1.005 172 T CA -0.033 62.067 62.100 0.000 0.000 1.061 172 T CB 1.479 70.347 68.868 0.000 0.000 1.007 172 T HN 0.444 nan 8.240 nan 0.000 0.502 173 S N 1.657 117.357 115.700 0.000 0.000 2.593 173 S HA -0.011 4.458 4.470 -0.001 0.000 0.300 173 S C 1.214 175.814 174.600 0.000 0.000 1.267 173 S CA 0.075 58.275 58.200 0.000 0.000 1.065 173 S CB -0.169 63.031 63.200 0.000 0.000 0.807 173 S HN 0.847 nan 8.310 nan 0.000 0.499 174 E N 3.712 123.912 120.200 0.000 0.000 2.051 174 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 174 E C 2.215 178.815 176.600 0.000 0.000 0.991 174 E CA 1.151 57.551 56.400 0.000 0.000 0.799 174 E CB -0.662 29.038 29.700 -0.000 0.000 0.748 174 E HN 0.935 nan 8.360 nan 0.000 0.449 175 G N 0.516 109.316 108.800 0.000 0.000 2.440 175 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 175 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 175 G C 1.658 176.558 174.900 0.000 0.000 1.154 175 G CA 1.089 46.189 45.100 0.000 0.000 0.767 175 G HN 0.257 nan 8.290 nan 0.000 0.552 176 S N 0.022 115.723 115.700 0.000 0.000 2.368 176 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 176 S C 2.690 177.290 174.600 0.000 0.000 1.029 176 S CA 1.778 59.978 58.200 0.000 0.000 0.988 176 S CB -0.312 62.888 63.200 0.000 0.000 0.838 176 S HN 0.318 nan 8.310 nan 0.000 0.462 177 S N 1.281 116.981 115.700 0.000 0.000 2.368 177 S HA 0.091 4.560 4.470 -0.001 0.000 0.224 177 S C 2.221 176.821 174.600 0.000 0.000 1.029 177 S CA 0.929 59.129 58.200 0.000 0.000 0.988 177 S CB -0.604 62.596 63.200 0.000 0.000 0.838 177 S HN 0.677 nan 8.310 nan 0.000 0.462 178 A N 1.383 124.203 122.820 0.000 0.000 1.908 178 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 178 A C 2.101 179.686 177.584 0.000 0.000 1.181 178 A CA 1.426 53.463 52.037 0.000 0.000 0.627 178 A CB -0.648 18.352 19.000 0.000 0.000 0.818 178 A HN 0.433 nan 8.150 nan 0.000 0.445 179 L N -0.629 120.595 121.223 0.000 0.000 2.156 179 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 179 L C 2.544 179.414 176.870 0.001 0.000 1.095 179 L CA 1.962 56.803 54.840 0.001 0.000 0.770 179 L CB -0.704 41.356 42.059 0.001 0.000 0.914 179 L HN 0.307 nan 8.230 nan 0.000 0.439 180 A N -0.569 122.251 122.820 0.001 0.000 1.897 180 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 180 A C 2.434 180.018 177.584 0.001 0.000 1.181 180 A CA 1.645 53.683 52.037 0.001 0.000 0.620 180 A CB -0.543 18.457 19.000 0.001 0.000 0.821 180 A HN 0.467 nan 8.150 nan 0.000 0.443 181 K N 0.050 120.451 120.400 0.001 0.000 2.057 181 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 181 K C 1.467 178.068 176.600 0.001 0.000 1.049 181 K CA 1.791 58.078 56.287 0.001 0.000 0.931 181 K CB -0.284 32.216 32.500 0.000 0.000 0.714 181 K HN 0.630 nan 8.250 nan 0.000 0.440 182 N N 0.105 118.806 118.700 0.001 0.000 2.512 182 N HA -0.035 4.704 4.740 -0.001 0.000 0.183 182 N C 0.975 176.485 175.510 0.001 0.000 1.073 182 N CA 0.227 53.277 53.050 0.001 0.000 0.911 182 N CB 0.156 38.643 38.487 0.001 0.000 0.964 182 N HN 0.148 nan 8.380 nan 0.000 0.447 183 L N -0.079 121.144 121.223 0.001 0.000 2.592 183 L HA 0.098 4.437 4.340 -0.001 0.000 0.227 183 L C 0.007 176.877 176.870 0.001 0.000 1.127 183 L CA 0.375 55.216 54.840 0.001 0.000 0.884 183 L CB 0.178 42.238 42.059 0.001 0.000 1.065 183 L HN -0.020 nan 8.230 nan 0.000 0.457 184 T N 2.384 116.939 114.554 0.001 0.000 2.910 184 T HA 0.322 4.672 4.350 -0.001 0.000 0.323 184 T C -2.036 172.665 174.700 0.001 0.000 1.091 184 T CA -1.034 61.066 62.100 0.001 0.000 0.960 184 T CB 0.793 69.661 68.868 0.001 0.000 1.024 184 T HN 0.004 nan 8.240 nan 0.000 0.509 185 P HA 0.477 nan 4.420 nan 0.000 0.276 185 P C -0.762 176.539 177.300 0.002 0.000 1.244 185 P CA -0.728 62.373 63.100 0.002 0.000 0.801 185 P CB 0.682 32.383 31.700 0.002 0.000 1.006 186 A N 2.996 125.817 122.820 0.002 0.000 2.395 186 A HA 0.189 4.509 4.320 -0.001 0.000 0.286 186 A C 0.583 178.169 177.584 0.003 0.000 1.193 186 A CA -0.472 51.567 52.037 0.002 0.000 0.852 186 A CB -0.292 18.709 19.000 0.002 0.000 1.118 186 A HN 0.319 nan 8.150 nan 0.000 0.524 187 R N 2.839 123.340 120.500 0.003 0.000 2.370 187 R HA 0.163 4.502 4.340 -0.001 0.000 0.309 187 R C -0.380 175.922 176.300 0.004 0.000 1.059 187 R CA 0.014 56.116 56.100 0.003 0.000 0.981 187 R CB 0.315 30.617 30.300 0.003 0.000 0.972 187 R HN 0.679 nan 8.270 nan 0.000 0.437 188 L N 3.714 124.940 121.223 0.004 0.000 2.380 188 L HA 0.185 4.525 4.340 -0.001 0.000 0.273 188 L C 0.923 177.796 176.870 0.006 0.000 1.138 188 L CA -0.039 54.804 54.840 0.005 0.000 0.832 188 L CB 0.303 42.365 42.059 0.006 0.000 1.124 188 L HN 0.287 nan 8.230 nan 0.000 0.454 189 K N 2.277 122.681 120.400 0.006 0.000 2.368 189 K HA 0.338 4.657 4.320 -0.001 0.000 0.282 189 K C 0.229 176.833 176.600 0.007 0.000 1.035 189 K CA -0.443 55.847 56.287 0.006 0.000 0.973 189 K CB 1.050 33.554 32.500 0.007 0.000 0.957 189 K HN 0.718 nan 8.250 nan 0.000 0.474 190 A N 2.128 124.952 122.820 0.007 0.000 2.455 190 A HA 0.100 4.419 4.320 -0.001 0.000 0.244 190 A C 0.133 177.722 177.584 0.008 0.000 1.099 190 A CA 0.096 52.138 52.037 0.007 0.000 0.786 190 A CB 0.519 19.523 19.000 0.007 0.000 1.051 190 A HN 0.589 nan 8.150 nan 0.000 0.508 191 S N -0.631 115.074 115.700 0.009 0.000 2.536 191 S HA 0.588 5.058 4.470 -0.001 0.000 0.287 191 S C -0.585 174.022 174.600 0.010 0.000 1.101 191 S CA -0.751 57.455 58.200 0.010 0.000 0.950 191 S CB 0.882 64.089 63.200 0.012 0.000 1.056 191 S HN 0.662 nan 8.310 nan 0.000 0.481 192 R N 2.233 122.740 120.500 0.010 0.000 2.294 192 R HA 0.620 4.960 4.340 -0.001 0.000 0.319 192 R C 0.188 176.495 176.300 0.011 0.000 0.984 192 R CA -0.457 55.649 56.100 0.010 0.000 0.861 192 R CB 1.465 31.771 30.300 0.009 0.000 1.104 192 R HN 0.762 nan 8.270 nan 0.000 0.451 193 A N 2.041 124.868 122.820 0.011 0.000 2.448 193 A HA 0.533 4.852 4.320 -0.001 0.000 0.239 193 A C 0.375 177.966 177.584 0.012 0.000 1.080 193 A CA 0.367 52.411 52.037 0.012 0.000 0.779 193 A CB 0.539 19.545 19.000 0.011 0.000 1.026 193 A HN 0.827 nan 8.150 nan 0.000 0.499 194 G N -1.650 107.158 108.800 0.013 0.000 2.975 194 G HA2 0.677 4.636 3.960 -0.001 0.000 0.291 194 G HA3 0.677 4.636 3.960 -0.001 0.000 0.291 194 G C -0.678 174.230 174.900 0.014 0.000 1.334 194 G CA 0.220 45.328 45.100 0.013 0.000 0.843 194 G HN 1.959 nan 8.290 nan 0.000 0.548 198 N N 1.161 119.883 118.700 0.038 0.000 2.813 198 N HA 0.274 5.013 4.740 -0.001 0.000 0.282 198 N C -2.410 173.131 175.510 0.050 0.000 1.748 198 N CA -0.941 52.136 53.050 0.046 0.000 0.860 198 N CB 1.846 40.367 38.487 0.057 0.000 1.204 198 N HN 0.291 nan 8.380 nan 0.000 0.490 199 P HA -0.030 nan 4.420 nan 0.000 0.220 199 P C 0.977 178.299 177.300 0.038 0.000 1.148 199 P CA 0.979 64.100 63.100 0.036 0.000 0.803 199 P CB 0.481 32.196 31.700 0.025 0.000 0.782 200 S N -0.619 115.103 115.700 0.037 0.000 2.527 200 S HA 0.139 4.609 4.470 -0.001 0.000 0.222 200 S C 1.412 176.036 174.600 0.041 0.000 0.985 200 S CA 0.429 58.648 58.200 0.032 0.000 0.921 200 S CB -0.366 62.850 63.200 0.026 0.000 0.772 200 S HN 0.171 nan 8.310 nan 0.000 0.529 201 L N 1.269 122.535 121.223 0.071 0.000 3.168 201 L HA 0.300 4.639 4.340 -0.001 0.000 0.277 201 L C -0.438 176.546 176.870 0.189 0.000 1.245 201 L CA 0.041 54.954 54.840 0.123 0.000 1.035 201 L CB 0.694 42.839 42.059 0.143 0.000 1.399 201 L HN 0.042 nan 8.230 nan 0.000 0.580 202 T N -0.005 114.632 114.554 0.138 0.000 2.881 202 T HA 0.391 4.740 4.350 -0.001 0.000 0.290 202 T C -0.230 174.544 174.700 0.123 0.000 1.000 202 T CA -0.316 61.887 62.100 0.171 0.000 0.978 202 T CB 2.943 71.877 68.868 0.110 0.000 0.997 202 T HN -0.292 nan 8.240 nan 0.000 0.443 203 V N 6.892 126.913 119.914 0.179 0.000 2.334 203 V HA 0.352 4.472 4.120 -0.001 0.000 0.267 203 V C -1.867 174.270 176.094 0.073 0.000 1.040 203 V CA -1.592 60.764 62.300 0.093 0.000 0.866 203 V CB 0.644 32.532 31.823 0.109 0.000 1.019 203 V HN 0.665 nan 8.190 nan 0.000 0.468 204 P HA 0.310 nan 4.420 nan 0.000 0.281 204 P C -0.553 176.736 177.300 -0.018 0.000 1.264 204 P CA -0.946 62.166 63.100 0.020 0.000 0.824 204 P CB 1.112 32.820 31.700 0.013 0.000 1.092 205 K N 0.199 120.598 120.400 -0.001 0.000 2.569 205 K HA 0.096 4.415 4.320 -0.001 0.000 0.280 205 K C 1.276 177.790 176.600 -0.143 0.000 0.984 205 K CA 1.683 57.962 56.287 -0.014 0.000 1.064 205 K CB -0.762 31.781 32.500 0.071 0.000 0.866 205 K HN 0.913 nan 8.250 nan 0.000 0.492 206 G N 2.057 110.580 108.800 -0.461 0.000 2.258 206 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.233 206 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.233 206 G C 0.223 174.727 174.900 -0.661 0.000 1.006 206 G CA -0.000 44.637 45.100 -0.771 0.000 0.620 206 G HN 0.535 nan 8.290 nan 0.000 0.511 210 P HA 0.271 nan 4.420 nan 0.000 0.279 210 P C -0.811 176.391 177.300 -0.163 0.000 1.239 210 P CA -0.177 62.853 63.100 -0.117 0.000 0.789 210 P CB 1.794 33.442 31.700 -0.086 0.000 0.933 211 c N 2.373 120.867 118.600 -0.175 0.000 2.888 211 c HA 0.772 5.341 4.570 -0.001 0.000 0.308 211 c C 0.171 174.162 174.090 -0.164 0.000 1.213 211 c CA -0.216 55.973 56.329 -0.233 0.000 1.461 211 c CB 1.821 44.106 42.510 -0.376 0.000 1.934 211 c HN 0.730 nan 8.230 nan 0.000 0.474 212 G N 2.232 110.932 108.800 -0.166 0.000 2.487 212 G HA2 0.570 4.529 3.960 -0.001 0.000 0.314 212 G HA3 0.570 4.529 3.960 -0.001 0.000 0.314 212 G C -0.111 174.753 174.900 -0.061 0.000 1.267 212 G CA -0.053 44.986 45.100 -0.101 0.000 0.937 212 G HN 0.988 nan 8.290 nan 0.000 0.481 213 T N 0.408 114.971 114.554 0.015 0.000 2.930 213 T HA 0.403 4.752 4.350 -0.001 0.000 0.306 213 T C 1.487 176.267 174.700 0.134 0.000 1.045 213 T CA 0.258 62.425 62.100 0.111 0.000 1.134 213 T CB 1.832 70.783 68.868 0.138 0.000 0.961 213 T HN 0.504 nan 8.240 nan 0.000 0.545 214 G N 2.171 111.121 108.800 0.249 0.000 2.471 214 G HA2 0.160 4.119 3.960 -0.001 0.000 0.211 214 G HA3 0.160 4.119 3.960 -0.001 0.000 0.211 214 G C 0.746 175.766 174.900 0.199 0.000 1.194 214 G CA 0.307 45.588 45.100 0.303 0.000 0.816 214 G HN 1.062 nan 8.290 nan 0.000 0.545 215 T N -0.022 114.643 114.554 0.186 0.000 2.884 215 T HA 0.382 4.732 4.350 -0.001 0.000 0.298 215 T C 0.198 174.950 174.700 0.087 0.000 0.998 215 T CA -0.510 61.660 62.100 0.117 0.000 1.124 215 T CB 2.119 71.045 68.868 0.096 0.000 0.931 215 T HN 0.377 nan 8.240 nan 0.000 0.531 216 E N 1.686 121.928 120.200 0.069 0.000 2.468 216 E HA 0.204 4.553 4.350 -0.001 0.000 0.263 216 E C -0.735 175.879 176.600 0.023 0.000 1.192 216 E CA -0.482 55.941 56.400 0.038 0.000 1.016 216 E CB 0.394 30.155 29.700 0.102 0.000 0.980 216 E HN 0.708 nan 8.360 nan 0.000 0.467 217 L N 2.125 123.330 121.223 -0.030 0.000 2.436 217 L HA 0.481 4.821 4.340 -0.001 0.000 0.268 217 L C -1.819 175.071 176.870 0.033 0.000 0.974 217 L CA -0.652 54.178 54.840 -0.017 0.000 0.826 217 L CB 2.023 44.049 42.059 -0.055 0.000 1.291 217 L HN 0.518 nan 8.230 nan 0.000 0.406 218 D N 2.644 123.086 120.400 0.070 0.000 2.478 218 D HA 0.131 4.770 4.640 -0.001 0.000 0.240 218 D C 0.533 176.878 176.300 0.074 0.000 1.364 218 D CA -0.011 54.062 54.000 0.120 0.000 0.987 218 D CB 2.060 42.950 40.800 0.150 0.000 1.328 218 D HN 0.698 nan 8.370 nan 0.000 0.584 219 T N 0.235 114.831 114.554 0.069 0.000 3.308 219 T HA -0.030 4.319 4.350 -0.001 0.000 0.255 219 T C 1.401 176.130 174.700 0.048 0.000 1.162 219 T CA 0.702 62.830 62.100 0.047 0.000 1.031 219 T CB -0.244 68.650 68.868 0.043 0.000 0.973 219 T HN 0.246 nan 8.240 nan 0.000 0.544 220 T N 1.627 116.217 114.554 0.060 0.000 2.720 220 T HA 0.030 4.379 4.350 -0.001 0.000 0.268 220 T C 0.697 175.406 174.700 0.016 0.000 1.037 220 T CA 0.827 62.950 62.100 0.039 0.000 1.144 220 T CB -0.127 68.763 68.868 0.037 0.000 0.864 220 T HN 0.363 nan 8.240 nan 0.000 0.444 221 V N 3.040 122.965 119.914 0.017 0.000 2.487 221 V HA 0.362 4.482 4.120 -0.001 0.000 0.298 221 V C -2.421 173.675 176.094 0.004 0.000 1.028 221 V CA -2.217 60.087 62.300 0.006 0.000 0.860 221 V CB 1.636 33.463 31.823 0.006 0.000 0.991 221 V HN 0.141 nan 8.190 nan 0.000 0.427 222 P HA 0.518 nan 4.420 nan 0.000 0.268 222 P C 0.211 177.505 177.300 -0.011 0.000 1.205 222 P CA 0.369 63.465 63.100 -0.005 0.000 0.771 222 P CB 0.987 32.684 31.700 -0.005 0.000 0.858 223 G N 1.206 109.993 108.800 -0.021 0.000 2.588 223 G HA2 0.412 4.371 3.960 -0.001 0.000 0.281 223 G HA3 0.412 4.371 3.960 -0.001 0.000 0.281 223 G C -1.663 173.208 174.900 -0.048 0.000 1.223 223 G CA -0.528 44.557 45.100 -0.026 0.000 0.871 223 G HN 0.421 nan 8.290 nan 0.000 0.492 224 Q N -1.117 118.657 119.800 -0.045 0.000 2.241 224 Q HA 0.719 5.059 4.340 -0.001 0.000 0.262 224 Q C -0.206 175.755 176.000 -0.065 0.000 1.014 224 Q CA -0.685 55.081 55.803 -0.063 0.000 0.885 224 Q CB 2.507 31.226 28.738 -0.032 0.000 1.311 224 Q HN 0.705 nan 8.270 nan 0.000 0.461 225 V N -1.635 118.221 119.914 -0.096 0.000 3.102 225 V HA 0.937 5.056 4.120 -0.001 0.000 0.312 225 V C -0.742 175.442 176.094 0.149 0.000 1.135 225 V CA -1.016 61.264 62.300 -0.033 0.000 1.022 225 V CB 1.853 33.545 31.823 -0.217 0.000 1.056 225 V HN 0.863 nan 8.190 nan 0.000 0.436 226 S N -0.012 115.883 115.700 0.325 0.000 2.599 226 S HA 0.933 5.402 4.470 -0.001 0.000 0.287 226 S C -0.468 174.481 174.600 0.582 0.000 1.105 226 S CA -0.273 58.240 58.200 0.522 0.000 0.899 226 S CB 1.564 64.980 63.200 0.360 0.000 1.100 226 S HN 2.258 nan 8.310 nan 0.000 0.482 227 c N 0.362 119.213 118.600 0.418 0.000 3.241 227 c HA 0.909 5.478 4.570 -0.001 0.000 0.312 227 c C -0.821 173.201 174.090 -0.114 0.000 1.350 227 c CA -0.901 55.473 56.329 0.075 0.000 1.415 227 c CB 0.971 43.333 42.510 -0.247 0.000 1.770 227 c HN 1.287 nan 8.230 nan 0.000 0.466 228 R N 1.073 121.331 120.500 -0.403 0.000 2.534 228 R HA 0.694 5.033 4.340 -0.001 0.000 0.301 228 R C -1.083 174.965 176.300 -0.420 0.000 0.961 228 R CA -0.414 55.291 56.100 -0.659 0.000 0.871 228 R CB 1.683 31.309 30.300 -1.122 0.000 1.170 228 R HN 0.813 nan 8.270 nan 0.000 0.446 229 V N 3.779 123.484 119.914 -0.349 0.000 2.540 229 V HA -0.054 4.065 4.120 -0.001 0.000 0.297 229 V C 1.113 177.070 176.094 -0.229 0.000 1.024 229 V CA 0.666 62.812 62.300 -0.256 0.000 1.105 229 V CB 1.356 33.058 31.823 -0.202 0.000 0.938 229 V HN 0.967 nan 8.190 nan 0.000 0.482 230 S N 2.402 117.989 115.700 -0.188 0.000 2.446 230 S HA 0.057 4.527 4.470 -0.001 0.000 0.225 230 S C 0.514 175.044 174.600 -0.117 0.000 1.016 230 S CA 0.568 58.678 58.200 -0.151 0.000 0.943 230 S CB 0.055 63.178 63.200 -0.128 0.000 0.786 230 S HN 0.830 nan 8.310 nan 0.000 0.508 231 Q N 0.710 120.445 119.800 -0.110 0.000 2.522 231 Q HA 0.274 4.613 4.340 -0.001 0.000 0.285 231 Q C -2.186 173.764 176.000 -0.084 0.000 0.982 231 Q CA -0.700 55.057 55.803 -0.078 0.000 0.805 231 Q CB 1.051 29.758 28.738 -0.052 0.000 1.457 231 Q HN 0.012 nan 8.270 nan 0.000 0.394 232 D N 0.766 121.127 120.400 -0.064 0.000 2.414 232 D HA 0.255 4.894 4.640 -0.001 0.000 0.242 232 D C -0.473 175.769 176.300 -0.095 0.000 1.129 232 D CA 0.231 54.150 54.000 -0.136 0.000 0.885 232 D CB 1.011 41.698 40.800 -0.187 0.000 1.198 232 D HN 0.265 nan 8.370 nan 0.000 0.437 233 V N 3.027 122.822 119.914 -0.199 0.000 2.417 233 V HA 0.217 4.336 4.120 -0.001 0.000 0.291 233 V C -0.368 175.568 176.094 -0.262 0.000 1.024 233 V CA -0.738 61.487 62.300 -0.125 0.000 0.861 233 V CB 0.572 32.326 31.823 -0.115 0.000 0.985 233 V HN 0.386 nan 8.190 nan 0.000 0.436 234 Y N 1.817 122.036 120.300 -0.135 0.000 2.392 234 Y HA 0.429 4.979 4.550 -0.001 0.000 0.323 234 Y C 1.415 177.240 175.900 -0.125 0.000 1.291 234 Y CA -0.229 57.788 58.100 -0.139 0.000 1.345 234 Y CB 1.153 39.547 38.460 -0.109 0.000 1.320 234 Y HN 0.751 nan 8.280 nan 0.000 0.518 235 S N 0.280 116.002 115.700 0.037 0.000 2.612 235 S HA 0.155 4.624 4.470 -0.001 0.000 0.253 235 S C 1.365 175.982 174.600 0.029 0.000 1.346 235 S CA -0.332 57.872 58.200 0.006 0.000 0.976 235 S CB 0.498 63.703 63.200 0.008 0.000 0.949 235 S HN 0.867 nan 8.310 nan 0.000 0.584 236 A N 0.936 123.770 122.820 0.024 0.000 1.997 236 A HA -0.184 4.136 4.320 -0.001 0.000 0.221 236 A C 1.562 179.153 177.584 0.011 0.000 1.172 236 A CA 2.021 54.068 52.037 0.017 0.000 0.645 236 A CB -1.235 17.778 19.000 0.022 0.000 0.813 236 A HN 0.964 nan 8.150 nan 0.000 0.454 237 D N -3.491 116.917 120.400 0.014 0.000 2.360 237 D HA 0.343 4.982 4.640 -0.001 0.000 0.210 237 D C 1.161 177.456 176.300 -0.009 0.000 1.047 237 D CA 0.882 54.884 54.000 0.002 0.000 0.854 237 D CB -0.350 40.452 40.800 0.004 0.000 0.936 237 D HN 0.796 nan 8.370 nan 0.000 0.514 238 G N 0.352 109.157 108.800 0.009 0.000 2.175 238 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 238 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 238 G C 0.839 175.723 174.900 -0.028 0.000 0.982 238 G CA 0.458 45.541 45.100 -0.028 0.000 0.641 238 G HN 0.397 nan 8.290 nan 0.000 0.527 239 L N -0.509 120.740 121.223 0.044 0.000 2.408 239 L HA 0.338 4.677 4.340 -0.001 0.000 0.215 239 L C 0.749 177.703 176.870 0.141 0.000 1.081 239 L CA 0.433 55.302 54.840 0.048 0.000 0.840 239 L CB 0.315 42.383 42.059 0.015 0.000 1.002 239 L HN 0.122 nan 8.230 nan 0.000 0.468 240 V N 0.426 120.431 119.914 0.151 0.000 2.495 240 V HA 0.312 4.431 4.120 -0.001 0.000 0.298 240 V C 0.086 176.102 176.094 -0.131 0.000 1.031 240 V CA -0.785 61.532 62.300 0.029 0.000 0.871 240 V CB 2.008 33.797 31.823 -0.056 0.000 0.988 240 V HN 0.154 nan 8.190 nan 0.000 0.432 241 R N 3.193 123.433 120.500 -0.434 0.000 2.370 241 R HA 0.375 4.714 4.340 -0.001 0.000 0.309 241 R C 0.057 175.950 176.300 -0.678 0.000 1.059 241 R CA 0.117 55.652 56.100 -0.941 0.000 0.981 241 R CB 0.397 30.208 30.300 -0.815 0.000 0.972 241 R HN 0.778 nan 8.270 nan 0.000 0.437 242 L N 4.511 125.331 121.223 -0.670 0.000 2.588 242 L HA 0.267 4.607 4.340 -0.001 0.000 0.194 242 L C 0.359 176.819 176.870 -0.684 0.000 1.070 242 L CA 0.028 54.403 54.840 -0.775 0.000 0.852 242 L CB 0.332 41.845 42.059 -0.910 0.000 1.199 242 L HN 0.562 nan 8.230 nan 0.000 0.486 243 I N 1.193 121.471 120.570 -0.486 0.000 2.306 243 I HA 0.133 4.303 4.170 -0.001 0.000 0.288 243 I C -0.922 175.054 176.117 -0.234 0.000 1.036 243 I CA -0.438 60.707 61.300 -0.257 0.000 1.221 243 I CB 0.956 38.873 38.000 -0.138 0.000 1.385 243 I HN 0.005 nan 8.210 nan 0.000 0.472 244 D N 6.612 126.906 120.400 -0.176 0.000 2.304 244 D HA 0.081 4.720 4.640 -0.001 0.000 0.250 244 D C 0.232 176.443 176.300 -0.147 0.000 1.107 244 D CA -0.351 53.544 54.000 -0.176 0.000 0.885 244 D CB 1.020 41.743 40.800 -0.128 0.000 1.192 244 D HN 0.320 nan 8.370 nan 0.000 0.436 245 K N 0.886 121.196 120.400 -0.151 0.000 2.511 245 K HA 0.080 4.399 4.320 -0.001 0.000 0.277 245 K C 0.978 177.489 176.600 -0.148 0.000 1.025 245 K CA 1.025 57.227 56.287 -0.143 0.000 1.112 245 K CB -0.032 32.398 32.500 -0.117 0.000 0.859 245 K HN 0.660 nan 8.250 nan 0.000 0.485 246 G N 2.157 110.837 108.800 -0.199 0.000 2.195 246 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.224 246 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.224 246 G C -0.119 174.618 174.900 -0.271 0.000 0.990 246 G CA 0.092 45.048 45.100 -0.239 0.000 0.639 246 G HN 0.634 nan 8.290 nan 0.000 0.514 247 S N -0.153 115.431 115.700 -0.193 0.000 2.576 247 S HA 0.482 4.952 4.470 -0.001 0.000 0.276 247 S C -0.123 174.370 174.600 -0.178 0.000 1.339 247 S CA -0.041 58.098 58.200 -0.101 0.000 1.039 247 S CB 0.668 63.848 63.200 -0.033 0.000 0.902 247 S HN 0.329 nan 8.310 nan 0.000 0.516 248 W N 1.276 122.571 121.300 -0.008 0.000 2.417 248 W HA 0.541 5.200 4.660 -0.000 0.000 0.317 248 W C -0.816 175.706 176.519 0.005 0.000 1.121 248 W CA -0.585 56.758 57.345 -0.003 0.000 1.208 248 W CB 0.979 30.450 29.460 0.018 0.000 1.253 248 W HN 0.270 nan 8.180 nan 0.000 0.533 249 V N 3.958 124.056 119.914 0.307 0.000 2.540 249 V HA 0.265 4.384 4.120 -0.001 0.000 0.302 249 V C -0.196 176.134 176.094 0.393 0.000 1.035 249 V CA -1.005 61.427 62.300 0.219 0.000 0.873 249 V CB 1.441 33.230 31.823 -0.057 0.000 0.992 249 V HN 0.541 nan 8.190 nan 0.000 0.428 250 D N 3.043 123.657 120.400 0.357 0.000 2.185 250 D HA 0.721 5.360 4.640 -0.001 0.000 0.247 250 D C -0.089 176.416 176.300 0.342 0.000 1.027 250 D CA -0.292 53.906 54.000 0.330 0.000 0.861 250 D CB 2.937 43.836 40.800 0.165 0.000 1.202 250 D HN 0.695 nan 8.370 nan 0.000 0.453 251 G N 0.682 109.578 108.800 0.161 0.000 2.827 251 G HA2 0.555 4.515 3.960 -0.001 0.000 0.296 251 G HA3 0.555 4.515 3.960 -0.001 0.000 0.296 251 G C -1.684 173.062 174.900 -0.257 0.000 1.362 251 G CA -0.871 44.140 45.100 -0.149 0.000 0.809 251 G HN 0.692 nan 8.290 nan 0.000 0.522 252 Q N -1.084 118.507 119.800 -0.348 0.000 2.377 252 Q HA 0.670 5.009 4.340 -0.001 0.000 0.279 252 Q C -1.670 174.182 176.000 -0.247 0.000 1.049 252 Q CA -0.938 54.734 55.803 -0.218 0.000 0.825 252 Q CB 2.613 31.288 28.738 -0.104 0.000 1.401 252 Q HN 0.485 nan 8.270 nan 0.000 0.404 253 I N 2.034 122.507 120.570 -0.161 0.000 2.448 253 I HA 0.283 4.452 4.170 -0.001 0.000 0.281 253 I C 0.229 176.325 176.117 -0.035 0.000 1.027 253 I CA -0.685 60.549 61.300 -0.110 0.000 1.111 253 I CB 1.949 39.881 38.000 -0.114 0.000 1.236 253 I HN 0.973 nan 8.210 nan 0.000 0.452 254 T N 0.237 114.799 114.554 0.013 0.000 3.040 254 T HA 0.386 4.735 4.350 -0.001 0.000 0.266 254 T C 0.516 175.228 174.700 0.020 0.000 1.005 254 T CA -0.219 61.890 62.100 0.014 0.000 0.906 254 T CB 0.678 69.558 68.868 0.019 0.000 1.082 254 T HN 0.624 nan 8.240 nan 0.000 0.531 255 G N -0.618 108.203 108.800 0.035 0.000 2.798 255 G HA2 0.709 4.668 3.960 -0.001 0.000 0.286 255 G HA3 0.709 4.668 3.960 -0.001 0.000 0.286 255 G C -0.317 174.601 174.900 0.029 0.000 1.389 255 G CA -0.396 44.719 45.100 0.025 0.000 0.894 255 G HN 0.413 nan 8.290 nan 0.000 0.488 256 G N -1.323 107.491 108.800 0.023 0.000 2.990 256 G HA2 0.684 4.643 3.960 -0.001 0.000 0.208 256 G HA3 0.684 4.643 3.960 -0.001 0.000 0.208 256 G C -0.277 174.642 174.900 0.032 0.000 1.334 256 G CA -0.494 44.622 45.100 0.028 0.000 1.024 256 G HN 1.163 nan 8.290 nan 0.000 0.574 257 I N -2.903 117.687 120.570 0.033 0.000 2.863 257 I HA 0.827 4.996 4.170 -0.001 0.000 0.311 257 I C -0.699 175.432 176.117 0.023 0.000 1.026 257 I CA -1.120 60.199 61.300 0.032 0.000 1.077 257 I CB 2.345 40.367 38.000 0.037 0.000 1.262 257 I HN 0.201 nan 8.210 nan 0.000 0.461 258 K N 1.416 121.827 120.400 0.019 0.000 2.238 258 K HA 0.351 4.671 4.320 -0.001 0.000 0.239 258 K C -1.039 175.571 176.600 0.016 0.000 0.987 258 K CA -0.713 55.582 56.287 0.012 0.000 0.857 258 K CB 0.998 33.504 32.500 0.010 0.000 1.154 258 K HN 0.537 nan 8.250 nan 0.000 0.439 259 D N 0.464 120.872 120.400 0.014 0.000 2.488 259 D HA 0.106 4.746 4.640 -0.001 0.000 0.238 259 D C 1.004 177.321 176.300 0.030 0.000 1.138 259 D CA 1.610 55.625 54.000 0.025 0.000 0.873 259 D CB 0.953 41.776 40.800 0.039 0.000 1.183 259 D HN 0.757 nan 8.370 nan 0.000 0.458 260 G N 2.022 110.841 108.800 0.031 0.000 2.175 260 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 260 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 260 G C 0.134 175.049 174.900 0.025 0.000 0.982 260 G CA -0.094 45.023 45.100 0.028 0.000 0.641 260 G HN 0.527 nan 8.290 nan 0.000 0.527 261 Q N -1.037 118.778 119.800 0.026 0.000 2.375 261 Q HA 0.724 5.063 4.340 -0.001 0.000 0.271 261 Q C 0.147 176.164 176.000 0.029 0.000 1.074 261 Q CA -0.196 55.623 55.803 0.027 0.000 0.808 261 Q CB 2.207 30.962 28.738 0.028 0.000 1.327 261 Q HN 0.737 nan 8.270 nan 0.000 0.441 262 A N 2.380 125.218 122.820 0.030 0.000 2.605 262 A HA 0.336 4.655 4.320 -0.001 0.000 0.292 262 A C -0.266 177.336 177.584 0.031 0.000 1.055 262 A CA -0.233 51.822 52.037 0.030 0.000 0.969 262 A CB 0.226 19.243 19.000 0.028 0.000 1.236 262 A HN 0.720 nan 8.150 nan 0.000 0.534 263 R N -2.207 118.313 120.500 0.033 0.000 2.692 263 R HA 0.775 5.114 4.340 -0.001 0.000 0.269 263 R C -2.011 174.315 176.300 0.043 0.000 1.030 263 R CA -0.629 55.492 56.100 0.034 0.000 0.882 263 R CB 1.516 31.837 30.300 0.035 0.000 1.250 263 R HN 0.210 nan 8.270 nan 0.000 0.465 264 V N 2.334 122.272 119.914 0.041 0.000 2.876 264 V HA 0.549 4.669 4.120 -0.001 0.000 0.312 264 V C -1.035 175.099 176.094 0.067 0.000 1.085 264 V CA -1.021 61.314 62.300 0.058 0.000 0.945 264 V CB 1.886 33.729 31.823 0.034 0.000 1.017 264 V HN 0.699 nan 8.190 nan 0.000 0.428 265 F N 5.959 125.892 119.950 -0.028 0.000 2.572 265 F HA 0.529 5.055 4.527 -0.001 0.000 0.370 265 F C -0.239 175.513 175.800 -0.081 0.000 1.103 265 F CA 0.455 58.432 58.000 -0.039 0.000 1.286 265 F CB 0.790 39.768 39.000 -0.037 0.000 1.105 265 F HN 0.280 nan 8.300 nan 0.000 0.583 266 V N 7.723 127.078 119.914 -0.931 0.000 2.623 266 V HA 0.289 4.408 4.120 -0.001 0.000 0.304 266 V C -1.117 174.343 176.094 -1.056 0.000 1.054 266 V CA -0.921 60.889 62.300 -0.816 0.000 0.882 266 V CB 1.547 32.993 31.823 -0.627 0.000 1.002 266 V HN 0.680 nan 8.190 nan 0.000 0.424 267 L N 5.300 126.064 121.223 -0.764 0.000 2.264 267 L HA 0.591 4.930 4.340 -0.001 0.000 0.287 267 L C -0.985 175.666 176.870 -0.365 0.000 1.039 267 L CA -0.338 54.248 54.840 -0.423 0.000 0.829 267 L CB 0.559 42.573 42.059 -0.074 0.000 1.211 267 L HN 0.651 nan 8.230 nan 0.000 0.427 268 W N 4.968 126.224 121.300 -0.074 0.000 2.335 268 W HA 0.302 4.961 4.660 -0.001 0.000 0.306 268 W C 1.183 177.710 176.519 0.013 0.000 1.216 268 W CA -0.215 57.120 57.345 -0.017 0.000 1.237 268 W CB 1.145 30.601 29.460 -0.007 0.000 1.243 268 W HN 0.674 nan 8.180 nan 0.000 0.493 269 E N 2.246 122.600 120.200 0.257 0.000 2.094 269 E HA 0.076 4.425 4.350 -0.001 0.000 0.193 269 E C 0.401 177.092 176.600 0.152 0.000 0.950 269 E CA 0.321 56.817 56.400 0.159 0.000 0.842 269 E CB 0.352 30.114 29.700 0.102 0.000 0.816 269 E HN 0.370 nan 8.360 nan 0.000 0.465 270 R N 0.600 121.198 120.500 0.164 0.000 2.628 270 R HA 0.426 4.766 4.340 -0.001 0.000 0.288 270 R C -1.297 175.085 176.300 0.137 0.000 0.980 270 R CA -0.511 55.662 56.100 0.121 0.000 0.891 270 R CB 1.256 31.610 30.300 0.091 0.000 1.188 270 R HN 0.050 nan 8.270 nan 0.000 0.450 271 I N 3.573 124.210 120.570 0.112 0.000 2.392 271 I HA 0.415 4.584 4.170 -0.001 0.000 0.295 271 I C 0.003 176.192 176.117 0.121 0.000 0.985 271 I CA -0.693 60.676 61.300 0.115 0.000 1.221 271 I CB 1.657 39.723 38.000 0.109 0.000 1.366 271 I HN 0.474 nan 8.210 nan 0.000 0.467 272 R N 5.228 125.814 120.500 0.144 0.000 2.502 272 R HA 0.268 4.607 4.340 -0.001 0.000 0.300 272 R C -0.961 175.429 176.300 0.150 0.000 0.984 272 R CA -0.656 55.527 56.100 0.139 0.000 0.882 272 R CB 1.225 31.613 30.300 0.145 0.000 1.180 272 R HN 0.618 nan 8.270 nan 0.000 0.444 273 N N 3.213 121.989 118.700 0.126 0.000 2.414 273 N HA -0.015 4.725 4.740 -0.001 0.000 0.256 273 N C -0.189 175.388 175.510 0.112 0.000 1.029 273 N CA -0.184 52.933 53.050 0.111 0.000 0.948 273 N CB 1.489 40.048 38.487 0.120 0.000 1.102 273 N HN 0.689 nan 8.380 nan 0.000 0.496 274 D N 2.617 123.092 120.400 0.125 0.000 2.349 274 D HA -0.083 4.556 4.640 -0.001 0.000 0.215 274 D C 0.930 177.283 176.300 0.087 0.000 1.016 274 D CA 0.902 54.978 54.000 0.127 0.000 0.870 274 D CB 0.099 41.017 40.800 0.197 0.000 0.917 274 D HN 0.564 nan 8.370 nan 0.000 0.524 275 Q N -0.538 119.304 119.800 0.070 0.000 2.137 275 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 275 Q C 0.898 176.933 176.000 0.057 0.000 0.960 275 Q CA 1.246 57.081 55.803 0.053 0.000 0.847 275 Q CB 0.246 29.006 28.738 0.037 0.000 0.915 275 Q HN 0.221 nan 8.270 nan 0.000 0.448 276 D N -2.183 118.260 120.400 0.071 0.000 2.473 276 D HA 0.108 4.748 4.640 -0.001 0.000 0.230 276 D C 0.888 177.227 176.300 0.064 0.000 1.097 276 D CA 0.908 54.957 54.000 0.081 0.000 0.861 276 D CB 0.936 41.812 40.800 0.126 0.000 1.114 276 D HN 0.274 nan 8.370 nan 0.000 0.500 277 G N 0.457 109.294 108.800 0.063 0.000 2.179 277 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 277 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 277 G C 0.541 175.463 174.900 0.037 0.000 0.977 277 G CA 0.709 45.836 45.100 0.045 0.000 0.641 277 G HN 0.338 nan 8.290 nan 0.000 0.533 278 T N 1.760 116.349 114.554 0.058 0.000 2.916 278 T HA 0.505 4.854 4.350 -0.001 0.000 0.303 278 T C 0.648 175.388 174.700 0.067 0.000 1.025 278 T CA 0.910 63.036 62.100 0.043 0.000 1.142 278 T CB 0.950 69.890 68.868 0.120 0.000 0.947 278 T HN 0.965 nan 8.240 nan 0.000 0.544 279 I N 0.140 120.718 120.570 0.014 0.000 2.582 279 I HA 0.870 5.039 4.170 -0.001 0.000 0.292 279 I C -0.905 175.182 176.117 -0.049 0.000 1.066 279 I CA -1.350 59.959 61.300 0.014 0.000 1.053 279 I CB 2.077 40.081 38.000 0.007 0.000 1.241 279 I HN 0.377 nan 8.210 nan 0.000 0.421 280 V N 4.276 124.173 119.914 -0.028 0.000 2.808 280 V HA 0.467 4.586 4.120 -0.001 0.000 0.308 280 V C -1.176 174.906 176.094 -0.020 0.000 1.099 280 V CA -0.428 61.814 62.300 -0.097 0.000 0.920 280 V CB 2.313 33.985 31.823 -0.253 0.000 1.014 280 V HN 0.812 nan 8.190 nan 0.000 0.425 281 N N 5.769 124.456 118.700 -0.022 0.000 2.402 281 N HA 0.291 5.030 4.740 -0.001 0.000 0.252 281 N C 1.010 176.540 175.510 0.033 0.000 1.118 281 N CA 0.072 53.134 53.050 0.020 0.000 0.945 281 N CB 1.155 39.651 38.487 0.015 0.000 1.147 281 N HN 0.825 nan 8.380 nan 0.000 0.495 282 I N -1.796 118.817 120.570 0.071 0.000 3.030 282 I HA 0.092 4.261 4.170 -0.001 0.000 0.270 282 I C -0.508 175.672 176.117 0.106 0.000 1.211 282 I CA 0.035 61.387 61.300 0.087 0.000 1.479 282 I CB -0.060 38.003 38.000 0.106 0.000 1.105 282 I HN 0.040 nan 8.210 nan 0.000 0.447 283 D N 2.948 123.417 120.400 0.114 0.000 2.829 283 D HA -0.153 4.487 4.640 -0.001 0.000 0.219 283 D C -0.264 176.124 176.300 0.147 0.000 1.239 283 D CA 0.888 54.960 54.000 0.120 0.000 0.685 283 D CB -0.833 40.022 40.800 0.091 0.000 0.950 283 D HN 0.482 nan 8.370 nan 0.000 0.398 284 S N -0.721 115.089 115.700 0.183 0.000 2.599 284 S HA 0.836 5.305 4.470 -0.001 0.000 0.294 284 S C -0.002 174.723 174.600 0.208 0.000 1.094 284 S CA -0.479 57.846 58.200 0.209 0.000 0.931 284 S CB 2.260 65.590 63.200 0.217 0.000 1.093 284 S HN 0.408 nan 8.310 nan 0.000 0.488 285 A N 0.987 123.919 122.820 0.187 0.000 2.310 285 A HA 0.743 5.062 4.320 -0.001 0.000 0.299 285 A C 0.572 178.271 177.584 0.191 0.000 1.147 285 A CA -0.385 51.681 52.037 0.049 0.000 0.818 285 A CB 0.064 19.097 19.000 0.055 0.000 1.096 285 A HN 0.887 nan 8.150 nan 0.000 0.495 286 G N 0.424 109.328 108.800 0.173 0.000 2.539 286 G HA2 0.534 4.493 3.960 -0.001 0.000 0.258 286 G HA3 0.534 4.493 3.960 -0.001 0.000 0.258 286 G C 0.120 175.126 174.900 0.177 0.000 1.202 286 G CA 0.524 45.860 45.100 0.394 0.000 0.851 286 G HN 1.415 nan 8.290 nan 0.000 0.556 287 T N -1.573 113.086 114.554 0.176 0.000 2.816 287 T HA 0.412 4.762 4.350 -0.001 0.000 0.299 287 T C -0.010 174.745 174.700 0.092 0.000 1.230 287 T CA -1.041 61.128 62.100 0.116 0.000 1.007 287 T CB 1.302 70.249 68.868 0.131 0.000 1.289 287 T HN 0.390 nan 8.240 nan 0.000 0.508 288 N N 0.787 119.529 118.700 0.069 0.000 2.150 288 N HA 0.009 4.748 4.740 -0.001 0.000 0.222 288 N C 1.511 177.047 175.510 0.043 0.000 1.280 288 N CA 0.513 53.593 53.050 0.050 0.000 0.867 288 N CB 0.055 38.571 38.487 0.048 0.000 1.077 288 N HN 0.681 nan 8.380 nan 0.000 0.444 289 S N 0.186 115.902 115.700 0.026 0.000 2.442 289 S HA -0.047 4.422 4.470 -0.001 0.000 0.236 289 S C 1.526 176.140 174.600 0.024 0.000 1.007 289 S CA 0.737 58.946 58.200 0.015 0.000 0.965 289 S CB 0.001 63.204 63.200 0.005 0.000 0.773 289 S HN 0.428 nan 8.310 nan 0.000 0.504 290 L N 0.223 121.467 121.223 0.034 0.000 2.667 290 L HA 0.303 4.642 4.340 -0.001 0.000 0.232 290 L C 1.568 178.476 176.870 0.065 0.000 1.138 290 L CA 0.266 55.130 54.840 0.040 0.000 0.921 290 L CB 0.095 42.173 42.059 0.032 0.000 1.180 290 L HN 0.479 nan 8.230 nan 0.000 0.487 291 G N -0.024 108.826 108.800 0.083 0.000 2.175 291 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 291 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 291 G C 0.429 175.395 174.900 0.109 0.000 0.982 291 G CA 0.355 45.537 45.100 0.138 0.000 0.641 291 G HN 0.453 nan 8.290 nan 0.000 0.527 292 S N 0.157 115.898 115.700 0.068 0.000 2.614 292 S HA 0.753 5.222 4.470 -0.001 0.000 0.265 292 S C 0.662 175.287 174.600 0.043 0.000 1.303 292 S CA 0.541 58.766 58.200 0.042 0.000 1.000 292 S CB 1.814 65.034 63.200 0.034 0.000 0.935 292 S HN 1.917 nan 8.310 nan 0.000 0.551 293 A N 1.345 124.182 122.820 0.028 0.000 2.401 293 A HA 0.658 4.977 4.320 -0.001 0.000 0.259 293 A C 1.071 178.690 177.584 0.058 0.000 1.103 293 A CA 0.149 52.211 52.037 0.041 0.000 0.789 293 A CB -1.115 17.908 19.000 0.039 0.000 1.035 293 A HN 2.479 nan 8.150 nan 0.000 0.491 294 G N 0.699 109.531 108.800 0.054 0.000 2.716 294 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.686 294 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.686 294 G C -0.478 174.445 174.900 0.039 0.000 1.337 294 G CA -0.370 44.752 45.100 0.037 0.000 0.829 294 G HN 1.031 nan 8.290 nan 0.000 0.599 295 I N 2.880 123.466 120.570 0.026 0.000 2.352 295 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 295 I C -1.708 174.423 176.117 0.023 0.000 1.036 295 I CA -1.804 59.519 61.300 0.039 0.000 1.336 295 I CB 1.524 39.548 38.000 0.040 0.000 1.407 295 I HN 0.206 nan 8.210 nan 0.000 0.497 296 P HA 0.211 nan 4.420 nan 0.000 0.272 296 P C -0.032 177.270 177.300 0.003 0.000 1.223 296 P CA -0.054 63.057 63.100 0.018 0.000 0.784 296 P CB 0.954 32.666 31.700 0.020 0.000 0.923 297 G N 0.574 109.378 108.800 0.008 0.000 2.706 297 G HA2 0.375 4.334 3.960 -0.001 0.000 0.307 297 G HA3 0.375 4.334 3.960 -0.001 0.000 0.307 297 G C -1.741 173.182 174.900 0.039 0.000 1.307 297 G CA -0.554 44.545 45.100 -0.002 0.000 0.790 297 G HN 0.398 nan 8.290 nan 0.000 0.503 298 Q N -0.134 119.716 119.800 0.084 0.000 2.290 298 Q HA 0.543 4.883 4.340 -0.001 0.000 0.259 298 Q C -0.683 175.376 176.000 0.098 0.000 0.941 298 Q CA -0.604 55.267 55.803 0.114 0.000 0.912 298 Q CB 2.702 31.561 28.738 0.202 0.000 1.244 298 Q HN 0.259 nan 8.270 nan 0.000 0.441 299 V N 2.520 122.465 119.914 0.052 0.000 2.498 299 V HA 0.088 4.207 4.120 -0.001 0.000 0.279 299 V C -0.169 175.909 176.094 -0.026 0.000 1.048 299 V CA -0.314 61.999 62.300 0.022 0.000 0.967 299 V CB 1.362 33.193 31.823 0.014 0.000 0.988 299 V HN 0.686 nan 8.190 nan 0.000 0.473 300 D N 3.972 124.319 120.400 -0.088 0.000 2.427 300 D HA 0.455 5.094 4.640 -0.001 0.000 0.226 300 D C 0.705 176.780 176.300 -0.374 0.000 1.076 300 D CA -0.278 53.570 54.000 -0.255 0.000 0.849 300 D CB 1.867 42.458 40.800 -0.348 0.000 1.052 300 D HN 0.543 nan 8.370 nan 0.000 0.515 301 A N 3.815 126.503 122.820 -0.220 0.000 2.168 301 A HA 0.030 4.349 4.320 -0.001 0.000 0.215 301 A C 0.542 178.070 177.584 -0.093 0.000 1.152 301 A CA 0.789 52.756 52.037 -0.116 0.000 0.716 301 A CB -0.852 18.137 19.000 -0.019 0.000 0.794 301 A HN 0.910 nan 8.150 nan 0.000 0.465 305 E N 1.622 121.759 120.200 -0.104 0.000 2.171 305 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 305 E C 1.740 178.221 176.600 -0.199 0.000 0.997 305 E CA 1.995 58.246 56.400 -0.249 0.000 0.810 305 E CB -0.382 29.270 29.700 -0.080 0.000 0.738 305 E HN 0.211 nan 8.360 nan 0.000 0.467 306 R N -0.548 119.908 120.500 -0.073 0.000 2.276 306 R HA 0.036 4.375 4.340 -0.001 0.000 0.203 306 R C 0.935 177.269 176.300 0.057 0.000 1.017 306 R CA 0.452 56.532 56.100 -0.034 0.000 1.010 306 R CB 0.182 30.415 30.300 -0.112 0.000 0.900 306 R HN 0.085 nan 8.270 nan 0.000 0.469 307 L N -0.477 120.722 121.223 -0.040 0.000 2.717 307 L HA 0.132 4.471 4.340 -0.001 0.000 0.239 307 L C 2.032 178.754 176.870 -0.245 0.000 1.086 307 L CA 0.784 55.599 54.840 -0.043 0.000 0.897 307 L CB -0.076 42.027 42.059 0.074 0.000 1.214 307 L HN 0.027 nan 8.230 nan 0.000 0.508 308 R N -0.547 119.595 120.500 -0.597 0.000 2.120 308 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 308 R C 1.869 177.930 176.300 -0.399 0.000 1.123 308 R CA 1.504 57.075 56.100 -0.882 0.000 0.975 308 R CB -0.990 28.334 30.300 -1.627 0.000 0.866 308 R HN 0.223 nan 8.270 nan 0.000 0.446 309 G N 1.201 109.838 108.800 -0.271 0.000 2.524 309 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.215 309 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.215 309 G C 1.729 176.553 174.900 -0.125 0.000 1.239 309 G CA 1.105 46.116 45.100 -0.149 0.000 0.798 309 G HN 0.470 nan 8.290 nan 0.000 0.557 310 A N 0.494 123.251 122.820 -0.105 0.000 1.917 310 A HA 0.040 4.359 4.320 -0.001 0.000 0.219 310 A C 1.655 179.168 177.584 -0.119 0.000 1.182 310 A CA 0.822 52.806 52.037 -0.088 0.000 0.633 310 A CB -0.473 18.491 19.000 -0.060 0.000 0.819 310 A HN 0.407 nan 8.150 nan 0.000 0.448 314 S N 2.446 117.972 115.700 -0.290 0.000 2.400 314 S HA -0.119 4.351 4.470 -0.001 0.000 0.232 314 S C 1.922 176.394 174.600 -0.214 0.000 1.025 314 S CA 1.128 59.222 58.200 -0.176 0.000 0.993 314 S CB -0.575 62.559 63.200 -0.111 0.000 0.808 314 S HN 0.408 nan 8.310 nan 0.000 0.478 315 L N -0.173 120.837 121.223 -0.356 0.000 2.127 315 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 315 L C 2.431 179.207 176.870 -0.156 0.000 1.089 315 L CA 1.677 56.358 54.840 -0.265 0.000 0.757 315 L CB -0.802 41.096 42.059 -0.269 0.000 0.899 315 L HN 0.342 nan 8.230 nan 0.000 0.434 316 F N 0.210 120.172 119.950 0.019 0.000 2.039 316 F HA -0.205 4.322 4.527 -0.001 0.000 0.294 316 F C 3.004 178.811 175.800 0.011 0.000 1.130 316 F CA 1.042 59.051 58.000 0.014 0.000 1.189 316 F CB -1.781 37.226 39.000 0.012 0.000 0.983 316 F HN 0.133 nan 8.300 nan 0.000 0.471 317 S N 0.342 116.131 115.700 0.148 0.000 2.399 317 S HA -0.322 4.147 4.470 -0.001 0.000 0.235 317 S C 1.693 176.324 174.600 0.051 0.000 1.063 317 S CA 2.117 60.365 58.200 0.080 0.000 1.070 317 S CB -1.014 62.208 63.200 0.036 0.000 0.904 317 S HN 0.391 nan 8.310 nan 0.000 0.456 318 D N 1.908 122.325 120.400 0.027 0.000 2.077 318 D HA -0.032 4.607 4.640 -0.001 0.000 0.196 318 D C 2.150 178.475 176.300 0.042 0.000 0.986 318 D CA 2.120 56.133 54.000 0.021 0.000 0.829 318 D CB -1.140 39.661 40.800 0.001 0.000 0.983 318 D HN 0.766 nan 8.370 nan 0.000 0.453 319 T N -0.711 113.883 114.554 0.066 0.000 3.438 319 T HA 0.090 4.439 4.350 -0.001 0.000 0.263 319 T C 0.792 175.536 174.700 0.072 0.000 1.199 319 T CA 0.153 62.300 62.100 0.077 0.000 1.019 319 T CB -1.354 67.580 68.868 0.111 0.000 0.942 319 T HN 0.225 nan 8.240 nan 0.000 0.562 343 Q N 0.628 120.425 119.800 -0.004 0.000 2.403 343 Q HA 0.385 4.724 4.340 -0.001 0.000 0.203 343 Q C 2.086 178.085 176.000 -0.002 0.000 0.932 343 Q CA 0.922 56.723 55.803 -0.003 0.000 0.945 343 Q CB 0.207 28.945 28.738 -0.000 0.000 1.045 343 Q HN 0.443 nan 8.270 nan 0.000 0.511 344 L N 0.886 122.107 121.223 -0.004 0.000 2.034 344 L HA 0.163 4.502 4.340 -0.001 0.000 0.203 344 L C 2.396 179.259 176.870 -0.013 0.000 1.074 344 L CA 2.089 56.925 54.840 -0.006 0.000 0.748 344 L CB -1.035 41.020 42.059 -0.006 0.000 0.905 344 L HN 0.216 nan 8.230 nan 0.000 0.439 345 A N -0.828 121.981 122.820 -0.018 0.000 1.927 345 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 345 A C 2.353 179.924 177.584 -0.023 0.000 1.185 345 A CA 2.437 54.459 52.037 -0.026 0.000 0.639 345 A CB -1.158 17.825 19.000 -0.028 0.000 0.820 345 A HN 0.596 nan 8.150 nan 0.000 0.451 346 S N -0.906 114.785 115.700 -0.015 0.000 2.406 346 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 346 S C 1.901 176.500 174.600 -0.002 0.000 1.020 346 S CA 1.342 59.536 58.200 -0.009 0.000 0.965 346 S CB -0.197 62.999 63.200 -0.006 0.000 0.798 346 S HN 0.653 nan 8.310 nan 0.000 0.488 347 E N 1.945 122.144 120.200 -0.001 0.000 2.072 347 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 347 E C 2.077 178.682 176.600 0.008 0.000 0.985 347 E CA 1.048 57.450 56.400 0.004 0.000 0.801 347 E CB -0.502 29.199 29.700 0.002 0.000 0.750 347 E HN 0.388 nan 8.360 nan 0.000 0.452 348 A N 0.519 123.340 122.820 0.000 0.000 1.869 348 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 348 A C 2.198 179.807 177.584 0.040 0.000 1.203 348 A CA 1.810 53.850 52.037 0.005 0.000 0.638 348 A CB -1.044 17.944 19.000 -0.020 0.000 0.831 348 A HN 0.357 nan 8.150 nan 0.000 0.450 349 L N -0.570 120.663 121.223 0.017 0.000 2.079 349 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 349 L C 2.520 179.455 176.870 0.107 0.000 1.081 349 L CA 2.143 57.006 54.840 0.039 0.000 0.752 349 L CB -0.568 41.481 42.059 -0.017 0.000 0.896 349 L HN 0.452 nan 8.230 nan 0.000 0.433 350 R N -1.541 118.995 120.500 0.061 0.000 2.083 350 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 350 R C 2.571 178.906 176.300 0.058 0.000 1.137 350 R CA 1.716 57.847 56.100 0.052 0.000 0.951 350 R CB -0.416 29.900 30.300 0.026 0.000 0.851 350 R HN 0.415 nan 8.270 nan 0.000 0.434 351 S N -0.715 115.019 115.700 0.057 0.000 2.368 351 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 351 S C 0.740 175.373 174.600 0.054 0.000 1.029 351 S CA 0.432 58.653 58.200 0.036 0.000 0.988 351 S CB -0.327 62.884 63.200 0.018 0.000 0.838 351 S HN 0.362 nan 8.310 nan 0.000 0.462 355 I N 2.876 123.380 120.570 -0.111 0.000 2.362 355 I HA 0.763 4.932 4.170 -0.001 0.000 0.289 355 I C -2.995 173.060 176.117 -0.103 0.000 0.994 355 I CA -2.186 59.048 61.300 -0.111 0.000 1.158 355 I CB 2.025 39.950 38.000 -0.124 0.000 1.315 355 I HN -0.115 nan 8.210 nan 0.000 0.451 356 P HA 0.411 nan 4.420 nan 0.000 0.279 356 P C -2.731 174.607 177.300 0.063 0.000 1.252 356 P CA -1.615 61.473 63.100 -0.019 0.000 0.811 356 P CB 0.260 31.958 31.700 -0.003 0.000 1.035 357 P HA 0.091 nan 4.420 nan 0.000 0.271 357 P C -0.356 177.027 177.300 0.138 0.000 1.244 357 P CA 0.318 63.480 63.100 0.104 0.000 0.793 357 P CB 0.180 31.891 31.700 0.018 0.000 0.984 358 T N -1.990 112.653 114.554 0.148 0.000 2.906 358 T HA 0.625 4.975 4.350 -0.001 0.000 0.295 358 T C -0.755 174.003 174.700 0.098 0.000 1.061 358 T CA -0.866 61.324 62.100 0.149 0.000 1.000 358 T CB 1.232 70.250 68.868 0.249 0.000 1.103 358 T HN 0.265 nan 8.240 nan 0.000 0.486 359 L N 2.292 123.574 121.223 0.097 0.000 2.334 359 L HA 0.772 5.111 4.340 -0.001 0.000 0.276 359 L C -1.331 175.626 176.870 0.146 0.000 1.014 359 L CA -0.909 53.989 54.840 0.097 0.000 0.815 359 L CB 1.552 43.647 42.059 0.059 0.000 1.268 359 L HN 0.856 nan 8.230 nan 0.000 0.428 360 Y N 3.282 123.596 120.300 0.023 0.000 2.462 360 Y HA 0.671 5.221 4.550 -0.001 0.000 0.346 360 Y C -1.612 174.305 175.900 0.027 0.000 0.976 360 Y CA -0.824 57.291 58.100 0.026 0.000 1.044 360 Y CB 1.806 40.281 38.460 0.025 0.000 1.230 360 Y HN 0.691 nan 8.280 nan 0.000 0.455 361 D N 4.306 124.207 120.400 -0.833 0.000 2.855 361 D HA 0.166 4.806 4.640 -0.001 0.000 0.241 361 D C -1.286 174.460 176.300 -0.923 0.000 1.277 361 D CA -0.458 53.075 54.000 -0.778 0.000 0.918 361 D CB 1.461 42.089 40.800 -0.287 0.000 1.462 361 D HN 0.713 nan 8.370 nan 0.000 0.559 362 Q N 2.455 121.767 119.800 -0.814 0.000 2.379 362 Q HA -0.044 4.295 4.340 -0.001 0.000 0.320 362 Q C 0.172 176.099 176.000 -0.122 0.000 1.153 362 Q CA -0.207 55.426 55.803 -0.283 0.000 0.993 362 Q CB 0.409 29.127 28.738 -0.034 0.000 1.265 362 Q HN 0.509 nan 8.270 nan 0.000 0.423 363 Q N 0.820 120.617 119.800 -0.005 0.000 2.428 363 Q HA 0.164 4.504 4.340 -0.001 0.000 0.276 363 Q C 0.628 176.645 176.000 0.029 0.000 1.059 363 Q CA 0.741 56.565 55.803 0.034 0.000 0.923 363 Q CB 0.233 29.012 28.738 0.069 0.000 1.283 363 Q HN 1.145 nan 8.270 nan 0.000 0.447 364 G N 1.453 110.277 108.800 0.040 0.000 2.160 364 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 364 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 364 G C -0.308 174.595 174.900 0.006 0.000 1.008 364 G CA 0.301 45.416 45.100 0.024 0.000 0.724 364 G HN 0.845 nan 8.290 nan 0.000 0.514 365 D N 0.464 120.866 120.400 0.003 0.000 2.341 365 D HA 0.601 5.241 4.640 -0.001 0.000 0.245 365 D C 0.642 176.938 176.300 -0.007 0.000 1.106 365 D CA 0.633 54.629 54.000 -0.006 0.000 0.905 365 D CB 0.983 41.775 40.800 -0.014 0.000 1.202 365 D HN 0.741 nan 8.370 nan 0.000 0.426 366 A N 2.605 125.418 122.820 -0.012 0.000 2.276 366 A HA 0.585 4.904 4.320 -0.001 0.000 0.300 366 A C -0.568 177.008 177.584 -0.013 0.000 1.235 366 A CA -0.385 51.638 52.037 -0.023 0.000 0.867 366 A CB 0.586 19.572 19.000 -0.022 0.000 1.137 366 A HN 0.370 nan 8.150 nan 0.000 0.527 367 V N 1.417 121.316 119.914 -0.025 0.000 3.232 367 V HA 0.738 4.857 4.120 -0.001 0.000 0.303 367 V C -0.106 175.963 176.094 -0.041 0.000 1.311 367 V CA -0.319 61.980 62.300 -0.002 0.000 1.061 367 V CB 2.683 34.529 31.823 0.040 0.000 1.085 367 V HN 1.002 nan 8.190 nan 0.000 0.447 368 S N 0.789 116.482 115.700 -0.012 0.000 2.697 368 S HA 0.824 5.294 4.470 -0.001 0.000 0.289 368 S C -1.570 173.008 174.600 -0.036 0.000 1.149 368 S CA -0.510 57.661 58.200 -0.048 0.000 0.850 368 S CB 1.682 64.877 63.200 -0.007 0.000 1.151 368 S HN 0.488 nan 8.310 nan 0.000 0.491 369 I N 2.104 122.635 120.570 -0.065 0.000 2.478 369 I HA 0.382 4.551 4.170 -0.001 0.000 0.287 369 I C -1.202 174.971 176.117 0.093 0.000 1.042 369 I CA -0.470 60.828 61.300 -0.003 0.000 1.067 369 I CB 1.630 39.523 38.000 -0.177 0.000 1.233 369 I HN 0.553 nan 8.210 nan 0.000 0.431 370 F N 7.382 127.353 119.950 0.034 0.000 2.421 370 F HA 0.390 4.916 4.527 -0.001 0.000 0.358 370 F C 0.194 176.024 175.800 0.050 0.000 1.115 370 F CA -0.512 57.511 58.000 0.039 0.000 1.160 370 F CB 0.771 39.803 39.000 0.053 0.000 1.123 370 F HN 0.109 nan 8.300 nan 0.000 0.508 371 V N 8.096 127.937 119.914 -0.122 0.000 2.450 371 V HA 0.028 4.147 4.120 -0.001 0.000 0.281 371 V C 1.046 177.224 176.094 0.141 0.000 1.019 371 V CA 0.851 63.151 62.300 0.000 0.000 1.062 371 V CB 0.276 32.058 31.823 -0.069 0.000 0.979 371 V HN 1.004 nan 8.190 nan 0.000 0.477 372 A N 6.321 129.290 122.820 0.249 0.000 2.132 372 A HA 0.187 4.506 4.320 -0.001 0.000 0.213 372 A C 0.952 178.649 177.584 0.187 0.000 1.154 372 A CA 0.427 52.641 52.037 0.294 0.000 0.753 372 A CB 0.102 19.244 19.000 0.238 0.000 0.826 372 A HN 0.861 nan 8.150 nan 0.000 0.469 373 R N -0.684 119.892 120.500 0.127 0.000 2.707 373 R HA 0.444 4.783 4.340 -0.001 0.000 0.272 373 R C -2.083 174.259 176.300 0.071 0.000 1.011 373 R CA -0.962 55.192 56.100 0.091 0.000 0.893 373 R CB 0.606 30.952 30.300 0.077 0.000 1.233 373 R HN -0.095 nan 8.270 nan 0.000 0.464 374 D N 2.137 122.572 120.400 0.059 0.000 2.455 374 D HA 0.164 4.803 4.640 -0.001 0.000 0.241 374 D C -0.266 176.068 176.300 0.056 0.000 1.138 374 D CA 0.322 54.357 54.000 0.057 0.000 0.877 374 D CB 0.884 41.714 40.800 0.050 0.000 1.187 374 D HN 0.310 nan 8.370 nan 0.000 0.451 375 L N 2.408 123.685 121.223 0.089 0.000 2.298 375 L HA 0.256 4.596 4.340 -0.001 0.000 0.284 375 L C 0.118 177.061 176.870 0.123 0.000 1.013 375 L CA -0.843 54.043 54.840 0.078 0.000 0.824 375 L CB 1.427 43.602 42.059 0.193 0.000 1.221 375 L HN 0.161 nan 8.230 nan 0.000 0.418 376 D N 2.729 123.109 120.400 -0.033 0.000 2.392 376 D HA 0.238 4.878 4.640 -0.001 0.000 0.228 376 D C 0.035 176.289 176.300 -0.076 0.000 1.074 376 D CA -0.248 53.768 54.000 0.027 0.000 0.838 376 D CB 1.014 41.809 40.800 -0.009 0.000 1.067 376 D HN 0.289 nan 8.370 nan 0.000 0.511 377 F N 1.652 121.624 119.950 0.038 0.000 2.727 377 F HA 0.065 4.591 4.527 -0.001 0.000 0.302 377 F C 2.427 178.244 175.800 0.028 0.000 1.097 377 F CA -0.333 57.694 58.000 0.044 0.000 1.330 377 F CB 0.359 39.455 39.000 0.160 0.000 1.084 377 F HN 0.294 nan 8.300 nan 0.000 0.578 378 S N 0.453 116.239 115.700 0.144 0.000 2.409 378 S HA -0.262 4.207 4.470 -0.001 0.000 0.237 378 S C 2.344 176.969 174.600 0.040 0.000 1.060 378 S CA 1.718 59.970 58.200 0.086 0.000 1.052 378 S CB -0.701 62.529 63.200 0.049 0.000 0.871 378 S HN 0.574 nan 8.310 nan 0.000 0.465 379 G N -0.923 107.872 108.800 -0.009 0.000 2.985 379 G HA2 0.201 4.160 3.960 -0.001 0.000 0.209 379 G HA3 0.201 4.160 3.960 -0.001 0.000 0.209 379 G C 0.976 175.832 174.900 -0.074 0.000 1.165 379 G CA 0.387 45.464 45.100 -0.038 0.000 0.776 379 G HN 0.450 nan 8.290 nan 0.000 0.541 380 V N -1.265 118.585 119.914 -0.107 0.000 3.137 380 V HA 0.341 4.460 4.120 -0.001 0.000 0.236 380 V C 0.024 175.926 176.094 -0.320 0.000 1.260 380 V CA 0.217 62.357 62.300 -0.267 0.000 1.244 380 V CB 0.011 31.582 31.823 -0.420 0.000 1.016 380 V HN 0.145 nan 8.190 nan 0.000 0.477 381 Y N -0.126 120.233 120.300 0.098 0.000 2.528 381 Y HA 0.734 5.283 4.550 -0.001 0.000 0.335 381 Y C 0.312 176.239 175.900 0.045 0.000 1.093 381 Y CA -0.747 57.391 58.100 0.063 0.000 1.134 381 Y CB 1.791 40.284 38.460 0.055 0.000 1.253 381 Y HN -0.047 nan 8.280 nan 0.000 0.478 382 T N 1.228 115.920 114.554 0.230 0.000 2.812 382 T HA 0.689 5.038 4.350 -0.001 0.000 0.294 382 T C -1.985 172.765 174.700 0.085 0.000 1.159 382 T CA -0.530 61.646 62.100 0.126 0.000 1.008 382 T CB 0.840 69.759 68.868 0.085 0.000 1.289 382 T HN 0.281 nan 8.240 nan 0.000 0.514 383 L N 1.857 123.111 121.223 0.052 0.000 2.334 383 L HA 0.943 5.283 4.340 -0.001 0.000 0.273 383 L C -0.040 176.843 176.870 0.022 0.000 1.013 383 L CA -0.537 54.319 54.840 0.027 0.000 0.816 383 L CB 1.264 43.334 42.059 0.019 0.000 1.278 383 L HN 0.917 nan 8.230 nan 0.000 0.431 384 A N 1.096 123.924 122.820 0.013 0.000 2.549 384 A HA 0.689 5.008 4.320 -0.001 0.000 0.297 384 A C -1.665 175.922 177.584 0.005 0.000 1.061 384 A CA -0.826 51.218 52.037 0.011 0.000 0.690 384 A CB 1.068 20.076 19.000 0.014 0.000 1.287 384 A HN 0.715 nan 8.150 nan 0.000 0.402 385 D N 1.459 121.862 120.400 0.004 0.000 2.308 385 D HA 0.484 5.124 4.640 -0.001 0.000 0.251 385 D C -0.006 176.295 176.300 0.001 0.000 1.127 385 D CA -0.203 53.798 54.000 0.001 0.000 0.876 385 D CB 0.572 41.373 40.800 0.001 0.000 1.176 385 D HN 0.609 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.700 118.700 -0.001 0.000 1.763 386 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 386 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 386 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667