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_V 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 TAXXXXXXXX XXXXXXXXXX XXQLASEALR 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 -1.252 113.302 114.554 0.000 0.000 2.922 172 T HA 0.578 4.928 4.350 -0.001 0.000 0.285 172 T C 0.372 175.072 174.700 0.000 0.000 1.005 172 T CA -0.077 62.023 62.100 0.000 0.000 1.061 172 T CB 1.502 70.370 68.868 0.000 0.000 1.007 172 T HN 0.451 nan 8.240 nan 0.000 0.502 173 S N 1.633 117.333 115.700 0.000 0.000 2.558 173 S HA 0.010 4.480 4.470 -0.001 0.000 0.293 173 S C 1.192 175.792 174.600 0.000 0.000 1.292 173 S CA 0.008 58.208 58.200 0.000 0.000 1.063 173 S CB -0.095 63.105 63.200 0.000 0.000 0.831 173 S HN 0.842 nan 8.310 nan 0.000 0.499 174 E N 3.565 123.765 120.200 0.000 0.000 2.072 174 E HA -0.068 4.282 4.350 -0.001 0.000 0.191 174 E C 2.190 178.790 176.600 0.000 0.000 0.985 174 E CA 1.102 57.502 56.400 0.000 0.000 0.801 174 E CB -0.635 29.065 29.700 -0.000 0.000 0.750 174 E HN 0.932 nan 8.360 nan 0.000 0.452 175 G N 0.651 109.451 108.800 0.000 0.000 2.459 175 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.217 175 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.217 175 G C 1.669 176.569 174.900 0.000 0.000 1.183 175 G CA 1.061 46.161 45.100 0.000 0.000 0.776 175 G HN 0.257 nan 8.290 nan 0.000 0.552 176 S N 0.119 115.819 115.700 0.000 0.000 2.370 176 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 176 S C 2.715 177.315 174.600 0.000 0.000 1.033 176 S CA 1.938 60.138 58.200 0.000 0.000 1.011 176 S CB -0.382 62.819 63.200 0.000 0.000 0.852 176 S HN 0.337 nan 8.310 nan 0.000 0.457 177 S N 1.077 116.777 115.700 0.000 0.000 2.368 177 S HA 0.050 4.520 4.470 -0.001 0.000 0.224 177 S C 2.198 176.798 174.600 0.000 0.000 1.029 177 S CA 0.969 59.170 58.200 0.000 0.000 0.988 177 S CB -0.589 62.611 63.200 0.000 0.000 0.838 177 S HN 0.679 nan 8.310 nan 0.000 0.462 178 A N 1.430 124.250 122.820 0.000 0.000 1.902 178 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 178 A C 2.111 179.695 177.584 0.000 0.000 1.181 178 A CA 1.387 53.424 52.037 0.000 0.000 0.623 178 A CB -0.727 18.273 19.000 0.000 0.000 0.818 178 A HN 0.425 nan 8.150 nan 0.000 0.443 179 L N -0.263 120.960 121.223 0.000 0.000 2.083 179 L HA -0.024 4.316 4.340 -0.001 0.000 0.209 179 L C 2.601 179.471 176.870 0.001 0.000 1.083 179 L CA 2.158 56.998 54.840 0.001 0.000 0.752 179 L CB -0.804 41.255 42.059 0.001 0.000 0.899 179 L HN 0.332 nan 8.230 nan 0.000 0.433 180 A N -0.624 122.197 122.820 0.001 0.000 1.930 180 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 180 A C 2.456 180.040 177.584 0.001 0.000 1.175 180 A CA 1.817 53.854 52.037 0.001 0.000 0.627 180 A CB -0.581 18.420 19.000 0.001 0.000 0.815 180 A HN 0.511 nan 8.150 nan 0.000 0.443 181 K N 0.003 120.403 120.400 0.001 0.000 2.057 181 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 181 K C 1.532 178.133 176.600 0.001 0.000 1.050 181 K CA 1.661 57.948 56.287 0.001 0.000 0.935 181 K CB -0.302 32.199 32.500 0.000 0.000 0.715 181 K HN 0.627 nan 8.250 nan 0.000 0.439 182 N N 0.255 118.956 118.700 0.001 0.000 2.520 182 N HA -0.069 4.671 4.740 -0.001 0.000 0.185 182 N C 1.005 176.516 175.510 0.001 0.000 1.068 182 N CA 0.364 53.414 53.050 0.001 0.000 0.911 182 N CB 0.094 38.582 38.487 0.001 0.000 0.961 182 N HN 0.166 nan 8.380 nan 0.000 0.446 183 L N -0.008 121.215 121.223 0.001 0.000 2.592 183 L HA 0.100 4.439 4.340 -0.001 0.000 0.227 183 L C -0.057 176.813 176.870 0.001 0.000 1.127 183 L CA 0.346 55.187 54.840 0.001 0.000 0.884 183 L CB 0.171 42.231 42.059 0.001 0.000 1.065 183 L HN -0.027 nan 8.230 nan 0.000 0.457 184 T N 2.101 116.656 114.554 0.001 0.000 2.874 184 T HA 0.350 4.700 4.350 -0.001 0.000 0.321 184 T C -2.102 172.599 174.700 0.001 0.000 1.075 184 T CA -1.043 61.058 62.100 0.001 0.000 0.966 184 T CB 1.087 69.956 68.868 0.001 0.000 1.001 184 T HN -0.017 nan 8.240 nan 0.000 0.476 185 P HA 0.493 nan 4.420 nan 0.000 0.276 185 P C -0.817 176.485 177.300 0.002 0.000 1.244 185 P CA -0.736 62.365 63.100 0.002 0.000 0.801 185 P CB 0.706 32.407 31.700 0.002 0.000 1.006 186 A N 3.073 125.894 122.820 0.002 0.000 2.410 186 A HA 0.174 4.493 4.320 -0.001 0.000 0.292 186 A C 0.628 178.214 177.584 0.003 0.000 1.232 186 A CA -0.499 51.539 52.037 0.002 0.000 0.893 186 A CB -0.365 18.636 19.000 0.002 0.000 1.131 186 A HN 0.307 nan 8.150 nan 0.000 0.530 187 R N 2.592 123.094 120.500 0.003 0.000 2.458 187 R HA 0.094 4.434 4.340 -0.001 0.000 0.303 187 R C -0.356 175.947 176.300 0.004 0.000 1.013 187 R CA 0.210 56.312 56.100 0.003 0.000 1.026 187 R CB 0.114 30.416 30.300 0.003 0.000 0.948 187 R HN 0.664 nan 8.270 nan 0.000 0.417 188 L N 3.777 125.003 121.223 0.004 0.000 2.349 188 L HA 0.221 4.561 4.340 -0.001 0.000 0.275 188 L C 0.947 177.821 176.870 0.005 0.000 1.115 188 L CA -0.210 54.633 54.840 0.005 0.000 0.820 188 L CB 0.499 42.561 42.059 0.006 0.000 1.135 188 L HN 0.296 nan 8.230 nan 0.000 0.445 189 K N 2.003 122.407 120.400 0.006 0.000 2.326 189 K HA 0.360 4.680 4.320 -0.001 0.000 0.275 189 K C 0.165 176.769 176.600 0.007 0.000 1.018 189 K CA -0.461 55.830 56.287 0.006 0.000 0.962 189 K CB 1.037 33.541 32.500 0.006 0.000 0.953 189 K HN 0.707 nan 8.250 nan 0.000 0.475 190 A N 1.749 124.573 122.820 0.007 0.000 2.366 190 A HA 0.159 4.478 4.320 -0.001 0.000 0.250 190 A C 0.018 177.607 177.584 0.008 0.000 1.099 190 A CA -0.002 52.039 52.037 0.007 0.000 0.794 190 A CB 0.624 19.628 19.000 0.007 0.000 1.056 190 A HN 0.563 nan 8.150 nan 0.000 0.499 191 S N -0.527 115.179 115.700 0.009 0.000 2.538 191 S HA 0.554 5.024 4.470 -0.001 0.000 0.288 191 S C -0.611 173.995 174.600 0.010 0.000 1.108 191 S CA -0.732 57.474 58.200 0.010 0.000 0.971 191 S CB 0.829 64.036 63.200 0.012 0.000 1.041 191 S HN 0.657 nan 8.310 nan 0.000 0.483 192 R N 2.417 122.923 120.500 0.010 0.000 2.265 192 R HA 0.589 4.929 4.340 -0.001 0.000 0.319 192 R C 0.208 176.515 176.300 0.011 0.000 1.006 192 R CA -0.386 55.720 56.100 0.010 0.000 0.880 192 R CB 1.327 31.633 30.300 0.009 0.000 1.077 192 R HN 0.752 nan 8.270 nan 0.000 0.454 193 A N 2.265 125.091 122.820 0.011 0.000 2.445 193 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 193 A C 0.403 177.994 177.584 0.012 0.000 1.075 193 A CA 0.300 52.345 52.037 0.012 0.000 0.777 193 A CB 0.599 19.605 19.000 0.011 0.000 1.013 193 A HN 0.838 nan 8.150 nan 0.000 0.493 194 G N -1.129 107.679 108.800 0.013 0.000 3.222 194 G HA2 0.682 4.641 3.960 -0.001 0.000 0.263 194 G HA3 0.682 4.641 3.960 -0.001 0.000 0.263 194 G C -0.497 174.411 174.900 0.014 0.000 1.312 194 G CA 0.195 45.303 45.100 0.013 0.000 0.934 194 G HN 1.896 nan 8.290 nan 0.000 0.577 198 N N 0.994 119.717 118.700 0.039 0.000 2.723 198 N HA 0.252 4.991 4.740 -0.001 0.000 0.290 198 N C -2.375 173.166 175.510 0.053 0.000 1.882 198 N CA -0.887 52.191 53.050 0.047 0.000 0.851 198 N CB 1.656 40.178 38.487 0.059 0.000 1.234 198 N HN 0.276 nan 8.380 nan 0.000 0.491 199 P HA -0.090 nan 4.420 nan 0.000 0.217 199 P C 1.000 178.326 177.300 0.043 0.000 1.148 199 P CA 1.200 64.323 63.100 0.040 0.000 0.828 199 P CB 0.399 32.116 31.700 0.027 0.000 0.783 200 S N -0.798 114.927 115.700 0.041 0.000 2.561 200 S HA 0.122 4.591 4.470 -0.001 0.000 0.225 200 S C 1.454 176.083 174.600 0.048 0.000 0.977 200 S CA 0.449 58.671 58.200 0.038 0.000 0.926 200 S CB -0.374 62.843 63.200 0.030 0.000 0.769 200 S HN 0.179 nan 8.310 nan 0.000 0.533 201 L N 1.191 122.462 121.223 0.080 0.000 3.168 201 L HA 0.292 4.632 4.340 -0.001 0.000 0.277 201 L C -0.433 176.562 176.870 0.209 0.000 1.245 201 L CA 0.036 54.957 54.840 0.135 0.000 1.035 201 L CB 0.724 42.873 42.059 0.150 0.000 1.399 201 L HN 0.050 nan 8.230 nan 0.000 0.580 202 T N -0.061 114.588 114.554 0.158 0.000 2.886 202 T HA 0.406 4.756 4.350 -0.001 0.000 0.292 202 T C -0.241 174.547 174.700 0.146 0.000 1.012 202 T CA -0.336 61.877 62.100 0.190 0.000 0.982 202 T CB 2.974 71.911 68.868 0.115 0.000 1.018 202 T HN -0.299 nan 8.240 nan 0.000 0.451 203 V N 6.554 126.590 119.914 0.204 0.000 2.348 203 V HA 0.350 4.469 4.120 -0.001 0.000 0.270 203 V C -1.897 174.247 176.094 0.083 0.000 1.037 203 V CA -1.677 60.693 62.300 0.115 0.000 0.872 203 V CB 0.673 32.580 31.823 0.139 0.000 1.002 203 V HN 0.671 nan 8.190 nan 0.000 0.464 204 P HA 0.286 nan 4.420 nan 0.000 0.282 204 P C -0.536 176.756 177.300 -0.013 0.000 1.259 204 P CA -0.882 62.233 63.100 0.024 0.000 0.826 204 P CB 1.002 32.713 31.700 0.017 0.000 1.064 205 K N 0.524 120.928 120.400 0.006 0.000 2.569 205 K HA 0.110 4.430 4.320 -0.001 0.000 0.280 205 K C 1.263 177.792 176.600 -0.119 0.000 0.984 205 K CA 1.555 57.840 56.287 -0.004 0.000 1.064 205 K CB -0.773 31.777 32.500 0.083 0.000 0.866 205 K HN 0.913 nan 8.250 nan 0.000 0.492 206 G N 1.965 110.513 108.800 -0.421 0.000 2.232 206 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.226 206 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.226 206 G C 0.168 174.687 174.900 -0.636 0.000 0.996 206 G CA -0.076 44.594 45.100 -0.716 0.000 0.626 206 G HN 0.526 nan 8.290 nan 0.000 0.509 210 P HA 0.275 nan 4.420 nan 0.000 0.279 210 P C -0.819 176.384 177.300 -0.163 0.000 1.239 210 P CA -0.142 62.888 63.100 -0.117 0.000 0.789 210 P CB 1.892 33.540 31.700 -0.086 0.000 0.933 211 c N 2.371 120.867 118.600 -0.174 0.000 2.994 211 c HA 0.800 5.369 4.570 -0.001 0.000 0.305 211 c C 0.159 174.152 174.090 -0.160 0.000 1.251 211 c CA -0.219 55.973 56.329 -0.228 0.000 1.478 211 c CB 1.884 44.173 42.510 -0.369 0.000 1.922 211 c HN 0.734 nan 8.230 nan 0.000 0.472 212 G N 2.011 110.715 108.800 -0.161 0.000 2.487 212 G HA2 0.572 4.532 3.960 -0.001 0.000 0.314 212 G HA3 0.572 4.532 3.960 -0.001 0.000 0.314 212 G C -0.186 174.684 174.900 -0.050 0.000 1.267 212 G CA -0.078 44.966 45.100 -0.094 0.000 0.937 212 G HN 0.978 nan 8.290 nan 0.000 0.481 213 T N 0.508 115.077 114.554 0.026 0.000 2.916 213 T HA 0.399 4.749 4.350 -0.001 0.000 0.303 213 T C 1.511 176.300 174.700 0.148 0.000 1.025 213 T CA 0.229 62.403 62.100 0.125 0.000 1.142 213 T CB 1.829 70.781 68.868 0.140 0.000 0.947 213 T HN 0.516 nan 8.240 nan 0.000 0.544 214 G N 2.464 111.427 108.800 0.272 0.000 2.473 214 G HA2 0.129 4.089 3.960 -0.001 0.000 0.212 214 G HA3 0.129 4.089 3.960 -0.001 0.000 0.212 214 G C 0.742 175.763 174.900 0.202 0.000 1.211 214 G CA 0.320 45.616 45.100 0.327 0.000 0.813 214 G HN 1.041 nan 8.290 nan 0.000 0.541 215 T N 0.179 114.844 114.554 0.184 0.000 2.870 215 T HA 0.358 4.708 4.350 -0.001 0.000 0.300 215 T C 0.210 174.961 174.700 0.085 0.000 0.989 215 T CA -0.488 61.679 62.100 0.111 0.000 1.139 215 T CB 1.974 70.894 68.868 0.088 0.000 0.920 215 T HN 0.394 nan 8.240 nan 0.000 0.537 216 E N 1.742 121.981 120.200 0.065 0.000 2.485 216 E HA 0.146 4.496 4.350 -0.001 0.000 0.266 216 E C -0.639 175.971 176.600 0.016 0.000 1.137 216 E CA -0.336 56.083 56.400 0.031 0.000 1.010 216 E CB 0.354 30.111 29.700 0.095 0.000 0.986 216 E HN 0.710 nan 8.360 nan 0.000 0.460 217 L N 2.159 123.359 121.223 -0.038 0.000 2.422 217 L HA 0.532 4.872 4.340 -0.001 0.000 0.264 217 L C -1.773 175.115 176.870 0.030 0.000 0.984 217 L CA -0.701 54.127 54.840 -0.020 0.000 0.819 217 L CB 2.157 44.183 42.059 -0.055 0.000 1.330 217 L HN 0.524 nan 8.230 nan 0.000 0.410 218 D N 2.267 122.707 120.400 0.067 0.000 2.613 218 D HA 0.127 4.766 4.640 -0.001 0.000 0.230 218 D C 0.377 176.720 176.300 0.072 0.000 1.365 218 D CA 0.034 54.105 54.000 0.119 0.000 0.976 218 D CB 2.095 42.985 40.800 0.149 0.000 1.415 218 D HN 0.715 nan 8.370 nan 0.000 0.589 219 T N 0.129 114.725 114.554 0.070 0.000 3.215 219 T HA -0.007 4.342 4.350 -0.001 0.000 0.254 219 T C 1.427 176.155 174.700 0.047 0.000 1.149 219 T CA 0.643 62.771 62.100 0.047 0.000 1.042 219 T CB -0.179 68.717 68.868 0.046 0.000 0.966 219 T HN 0.243 nan 8.240 nan 0.000 0.534 220 T N 1.726 116.315 114.554 0.058 0.000 2.720 220 T HA 0.028 4.377 4.350 -0.001 0.000 0.268 220 T C 0.684 175.392 174.700 0.013 0.000 1.037 220 T CA 0.858 62.979 62.100 0.035 0.000 1.144 220 T CB -0.133 68.755 68.868 0.033 0.000 0.864 220 T HN 0.357 nan 8.240 nan 0.000 0.444 221 V N 2.855 122.778 119.914 0.015 0.000 2.487 221 V HA 0.361 4.480 4.120 -0.001 0.000 0.298 221 V C -2.425 173.671 176.094 0.003 0.000 1.028 221 V CA -2.272 60.031 62.300 0.004 0.000 0.860 221 V CB 1.646 33.471 31.823 0.004 0.000 0.991 221 V HN 0.130 nan 8.190 nan 0.000 0.427 222 P HA 0.471 nan 4.420 nan 0.000 0.265 222 P C 0.234 177.527 177.300 -0.011 0.000 1.193 222 P CA 0.457 63.553 63.100 -0.006 0.000 0.765 222 P CB 0.832 32.528 31.700 -0.005 0.000 0.823 223 G N 1.428 110.216 108.800 -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 -0.047 0.000 1.223 223 G CA -0.529 44.555 45.100 -0.026 0.000 0.871 223 G HN 0.427 nan 8.290 nan 0.000 0.492 224 Q N -1.104 118.669 119.800 -0.045 0.000 2.297 224 Q HA 0.721 5.060 4.340 -0.001 0.000 0.269 224 Q C -0.332 175.628 176.000 -0.066 0.000 1.051 224 Q CA -0.725 55.039 55.803 -0.064 0.000 0.869 224 Q CB 2.612 31.328 28.738 -0.036 0.000 1.346 224 Q HN 0.722 nan 8.270 nan 0.000 0.457 225 V N -1.572 118.283 119.914 -0.099 0.000 3.040 225 V HA 0.932 5.052 4.120 -0.001 0.000 0.312 225 V C -0.768 175.407 176.094 0.134 0.000 1.115 225 V CA -1.014 61.263 62.300 -0.039 0.000 0.998 225 V CB 1.836 33.517 31.823 -0.236 0.000 1.042 225 V HN 0.849 nan 8.190 nan 0.000 0.433 226 S N 0.469 116.360 115.700 0.318 0.000 2.570 226 S HA 0.927 5.397 4.470 -0.001 0.000 0.286 226 S C -0.431 174.532 174.600 0.604 0.000 1.099 226 S CA -0.276 58.237 58.200 0.521 0.000 0.913 226 S CB 1.568 64.966 63.200 0.331 0.000 1.085 226 S HN 2.259 nan 8.310 nan 0.000 0.480 227 c N 0.712 119.582 118.600 0.450 0.000 3.171 227 c HA 0.904 5.474 4.570 -0.001 0.000 0.308 227 c C -0.788 173.247 174.090 -0.092 0.000 1.334 227 c CA -0.899 55.487 56.329 0.095 0.000 1.473 227 c CB 0.986 43.348 42.510 -0.247 0.000 1.866 227 c HN 1.266 nan 8.230 nan 0.000 0.465 228 R N 1.246 121.520 120.500 -0.376 0.000 2.494 228 R HA 0.682 5.022 4.340 -0.001 0.000 0.305 228 R C -1.067 174.985 176.300 -0.413 0.000 0.959 228 R CA -0.410 55.299 56.100 -0.651 0.000 0.864 228 R CB 1.642 31.288 30.300 -1.089 0.000 1.159 228 R HN 0.816 nan 8.270 nan 0.000 0.446 229 V N 3.848 123.552 119.914 -0.348 0.000 2.540 229 V HA -0.063 4.057 4.120 -0.001 0.000 0.297 229 V C 1.177 177.132 176.094 -0.233 0.000 1.024 229 V CA 0.688 62.833 62.300 -0.260 0.000 1.105 229 V CB 1.347 33.047 31.823 -0.206 0.000 0.938 229 V HN 0.969 nan 8.190 nan 0.000 0.482 230 S N 2.534 118.120 115.700 -0.191 0.000 2.446 230 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 230 S C 0.532 175.059 174.600 -0.121 0.000 1.016 230 S CA 0.658 58.767 58.200 -0.153 0.000 0.943 230 S CB 0.033 63.157 63.200 -0.127 0.000 0.786 230 S HN 0.832 nan 8.310 nan 0.000 0.508 231 Q N 0.758 120.489 119.800 -0.115 0.000 2.527 231 Q HA 0.258 4.598 4.340 -0.001 0.000 0.280 231 Q C -2.173 173.773 176.000 -0.091 0.000 0.977 231 Q CA -0.671 55.081 55.803 -0.084 0.000 0.837 231 Q CB 1.042 29.747 28.738 -0.056 0.000 1.454 231 Q HN 0.030 nan 8.270 nan 0.000 0.387 232 D N 0.927 121.279 120.400 -0.079 0.000 2.399 232 D HA 0.250 4.889 4.640 -0.001 0.000 0.241 232 D C -0.467 175.768 176.300 -0.108 0.000 1.133 232 D CA 0.301 54.209 54.000 -0.153 0.000 0.890 232 D CB 0.962 41.631 40.800 -0.218 0.000 1.201 232 D HN 0.263 nan 8.370 nan 0.000 0.432 233 V N 2.711 122.499 119.914 -0.209 0.000 2.448 233 V HA 0.222 4.342 4.120 -0.001 0.000 0.295 233 V C -0.506 175.434 176.094 -0.256 0.000 1.025 233 V CA -0.754 61.472 62.300 -0.124 0.000 0.859 233 V CB 0.770 32.525 31.823 -0.112 0.000 0.988 233 V HN 0.388 nan 8.190 nan 0.000 0.431 234 Y N 1.778 121.999 120.300 -0.131 0.000 2.392 234 Y HA 0.451 5.000 4.550 -0.001 0.000 0.323 234 Y C 1.405 177.236 175.900 -0.115 0.000 1.291 234 Y CA -0.252 57.767 58.100 -0.134 0.000 1.345 234 Y CB 1.282 39.679 38.460 -0.106 0.000 1.320 234 Y HN 0.756 nan 8.280 nan 0.000 0.518 235 S N 0.325 116.056 115.700 0.051 0.000 2.612 235 S HA 0.133 4.603 4.470 -0.001 0.000 0.253 235 S C 1.409 176.032 174.600 0.038 0.000 1.346 235 S CA -0.305 57.907 58.200 0.021 0.000 0.976 235 S CB 0.327 63.539 63.200 0.019 0.000 0.949 235 S HN 0.867 nan 8.310 nan 0.000 0.584 236 A N 0.984 123.824 122.820 0.033 0.000 1.986 236 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 236 A C 1.579 179.172 177.584 0.014 0.000 1.171 236 A CA 2.018 54.069 52.037 0.023 0.000 0.640 236 A CB -1.203 17.814 19.000 0.028 0.000 0.811 236 A HN 0.957 nan 8.150 nan 0.000 0.451 237 D N -3.687 116.723 120.400 0.016 0.000 2.379 237 D HA 0.345 4.985 4.640 -0.001 0.000 0.208 237 D C 1.126 177.420 176.300 -0.010 0.000 1.065 237 D CA 0.881 54.882 54.000 0.003 0.000 0.848 237 D CB -0.327 40.475 40.800 0.004 0.000 0.949 237 D HN 0.826 nan 8.370 nan 0.000 0.509 238 G N 0.372 109.177 108.800 0.009 0.000 2.175 238 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 238 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 238 G C 0.801 175.677 174.900 -0.039 0.000 0.982 238 G CA 0.412 45.493 45.100 -0.032 0.000 0.641 238 G HN 0.390 nan 8.290 nan 0.000 0.527 239 L N -0.477 120.771 121.223 0.042 0.000 2.515 239 L HA 0.359 4.699 4.340 -0.001 0.000 0.223 239 L C 0.705 177.658 176.870 0.138 0.000 1.079 239 L CA 0.341 55.206 54.840 0.041 0.000 0.857 239 L CB 0.442 42.507 42.059 0.011 0.000 1.050 239 L HN 0.116 nan 8.230 nan 0.000 0.476 240 V N 0.343 120.353 119.914 0.160 0.000 2.495 240 V HA 0.326 4.445 4.120 -0.001 0.000 0.298 240 V C 0.042 176.066 176.094 -0.117 0.000 1.031 240 V CA -0.781 61.545 62.300 0.044 0.000 0.871 240 V CB 2.134 33.928 31.823 -0.048 0.000 0.988 240 V HN 0.143 nan 8.190 nan 0.000 0.432 241 R N 2.986 123.235 120.500 -0.419 0.000 2.316 241 R HA 0.432 4.772 4.340 -0.001 0.000 0.314 241 R C 0.036 175.938 176.300 -0.663 0.000 1.069 241 R CA 0.053 55.621 56.100 -0.888 0.000 0.959 241 R CB 0.444 30.282 30.300 -0.771 0.000 0.987 241 R HN 0.774 nan 8.270 nan 0.000 0.446 242 L N 4.398 125.225 121.223 -0.660 0.000 2.641 242 L HA 0.279 4.619 4.340 -0.001 0.000 0.207 242 L C 0.316 176.755 176.870 -0.717 0.000 1.049 242 L CA 0.020 54.392 54.840 -0.781 0.000 0.866 242 L CB 0.405 41.930 42.059 -0.890 0.000 1.264 242 L HN 0.559 nan 8.230 nan 0.000 0.483 243 I N 1.189 121.466 120.570 -0.490 0.000 2.306 243 I HA 0.141 4.310 4.170 -0.001 0.000 0.288 243 I C -0.906 175.062 176.117 -0.248 0.000 1.036 243 I CA -0.434 60.710 61.300 -0.261 0.000 1.221 243 I CB 1.038 38.955 38.000 -0.138 0.000 1.385 243 I HN -0.004 nan 8.210 nan 0.000 0.472 244 D N 6.613 126.898 120.400 -0.192 0.000 2.304 244 D HA 0.087 4.726 4.640 -0.001 0.000 0.250 244 D C 0.200 176.406 176.300 -0.157 0.000 1.107 244 D CA -0.341 53.545 54.000 -0.189 0.000 0.885 244 D CB 1.076 41.792 40.800 -0.140 0.000 1.192 244 D HN 0.320 nan 8.370 nan 0.000 0.436 245 K N 0.886 121.190 120.400 -0.160 0.000 2.530 245 K HA 0.122 4.442 4.320 -0.001 0.000 0.280 245 K C 0.986 177.492 176.600 -0.156 0.000 1.004 245 K CA 0.948 57.145 56.287 -0.151 0.000 1.071 245 K CB 0.018 32.442 32.500 -0.125 0.000 0.876 245 K HN 0.635 nan 8.250 nan 0.000 0.487 246 G N 2.171 110.846 108.800 -0.208 0.000 2.213 246 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.226 246 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.226 246 G C -0.101 174.623 174.900 -0.293 0.000 0.992 246 G CA 0.102 45.051 45.100 -0.251 0.000 0.632 246 G HN 0.651 nan 8.290 nan 0.000 0.511 247 S N -0.053 115.525 115.700 -0.204 0.000 2.568 247 S HA 0.418 4.888 4.470 -0.001 0.000 0.282 247 S C -0.097 174.385 174.600 -0.196 0.000 1.338 247 S CA 0.121 58.250 58.200 -0.119 0.000 1.045 247 S CB 0.615 63.791 63.200 -0.041 0.000 0.873 247 S HN 0.340 nan 8.310 nan 0.000 0.516 248 W N 1.126 122.420 121.300 -0.009 0.000 2.438 248 W HA 0.548 5.208 4.660 -0.000 0.000 0.324 248 W C -0.850 175.672 176.519 0.004 0.000 1.119 248 W CA -0.665 56.677 57.345 -0.004 0.000 1.221 248 W CB 1.070 30.541 29.460 0.019 0.000 1.253 248 W HN 0.292 nan 8.180 nan 0.000 0.555 249 V N 3.624 123.722 119.914 0.307 0.000 2.540 249 V HA 0.286 4.406 4.120 -0.001 0.000 0.302 249 V C -0.257 176.084 176.094 0.411 0.000 1.035 249 V CA -1.007 61.430 62.300 0.229 0.000 0.873 249 V CB 1.486 33.274 31.823 -0.058 0.000 0.992 249 V HN 0.542 nan 8.190 nan 0.000 0.428 250 D N 2.990 123.612 120.400 0.370 0.000 2.256 250 D HA 0.700 5.340 4.640 -0.001 0.000 0.246 250 D C -0.122 176.368 176.300 0.317 0.000 1.042 250 D CA -0.282 53.912 54.000 0.323 0.000 0.841 250 D CB 2.828 43.722 40.800 0.157 0.000 1.223 250 D HN 0.709 nan 8.370 nan 0.000 0.470 251 G N 0.960 109.841 108.800 0.136 0.000 2.788 251 G HA2 0.557 4.517 3.960 -0.001 0.000 0.293 251 G HA3 0.557 4.517 3.960 -0.001 0.000 0.293 251 G C -1.566 173.177 174.900 -0.260 0.000 1.392 251 G CA -0.883 44.112 45.100 -0.176 0.000 0.810 251 G HN 0.678 nan 8.290 nan 0.000 0.508 252 Q N -1.169 118.440 119.800 -0.318 0.000 2.421 252 Q HA 0.688 5.028 4.340 -0.001 0.000 0.280 252 Q C -1.569 174.289 176.000 -0.235 0.000 1.085 252 Q CA -0.984 54.694 55.803 -0.208 0.000 0.807 252 Q CB 2.716 31.396 28.738 -0.096 0.000 1.405 252 Q HN 0.449 nan 8.270 nan 0.000 0.419 253 I N 2.127 122.606 120.570 -0.152 0.000 2.464 253 I HA 0.210 4.380 4.170 -0.001 0.000 0.277 253 I C 0.396 176.496 176.117 -0.029 0.000 1.040 253 I CA -0.610 60.629 61.300 -0.100 0.000 1.153 253 I CB 1.706 39.642 38.000 -0.107 0.000 1.274 253 I HN 0.926 nan 8.210 nan 0.000 0.469 254 T N 0.141 114.704 114.554 0.016 0.000 3.069 254 T HA 0.370 4.720 4.350 -0.001 0.000 0.252 254 T C 0.609 175.321 174.700 0.019 0.000 1.053 254 T CA -0.219 61.890 62.100 0.015 0.000 0.964 254 T CB 0.458 69.338 68.868 0.020 0.000 1.005 254 T HN 0.587 nan 8.240 nan 0.000 0.532 255 G N -0.832 107.988 108.800 0.033 0.000 2.733 255 G HA2 0.691 4.651 3.960 -0.001 0.000 0.288 255 G HA3 0.691 4.651 3.960 -0.001 0.000 0.288 255 G C -0.406 174.512 174.900 0.029 0.000 1.373 255 G CA -0.436 44.678 45.100 0.023 0.000 0.895 255 G HN 0.411 nan 8.290 nan 0.000 0.479 256 G N -1.332 107.481 108.800 0.022 0.000 2.971 256 G HA2 0.689 4.648 3.960 -0.001 0.000 0.235 256 G HA3 0.689 4.648 3.960 -0.001 0.000 0.235 256 G C -0.264 174.654 174.900 0.032 0.000 1.351 256 G CA -0.577 44.540 45.100 0.027 0.000 1.039 256 G HN 1.167 nan 8.290 nan 0.000 0.563 257 I N -2.718 117.872 120.570 0.034 0.000 2.707 257 I HA 0.805 4.975 4.170 -0.001 0.000 0.309 257 I C -0.571 175.559 176.117 0.023 0.000 1.001 257 I CA -1.083 60.236 61.300 0.032 0.000 1.129 257 I CB 2.205 40.227 38.000 0.038 0.000 1.308 257 I HN 0.189 nan 8.210 nan 0.000 0.466 258 K N 1.644 122.055 120.400 0.019 0.000 2.185 258 K HA 0.343 4.662 4.320 -0.001 0.000 0.240 258 K C -0.991 175.618 176.600 0.015 0.000 0.983 258 K CA -0.718 55.576 56.287 0.012 0.000 0.873 258 K CB 0.911 33.416 32.500 0.009 0.000 1.118 258 K HN 0.540 nan 8.250 nan 0.000 0.441 259 D N 0.504 120.912 120.400 0.012 0.000 2.488 259 D HA 0.114 4.753 4.640 -0.001 0.000 0.238 259 D C 0.975 177.292 176.300 0.029 0.000 1.138 259 D CA 1.528 55.541 54.000 0.023 0.000 0.873 259 D CB 0.956 41.777 40.800 0.035 0.000 1.183 259 D HN 0.756 nan 8.370 nan 0.000 0.458 260 G N 2.159 110.977 108.800 0.031 0.000 2.157 260 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.239 260 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.239 260 G C 0.088 175.004 174.900 0.026 0.000 0.982 260 G CA -0.189 44.928 45.100 0.029 0.000 0.650 260 G HN 0.526 nan 8.290 nan 0.000 0.527 261 Q N -0.975 118.840 119.800 0.026 0.000 2.375 261 Q HA 0.726 5.066 4.340 -0.001 0.000 0.271 261 Q C 0.192 176.210 176.000 0.030 0.000 1.074 261 Q CA -0.217 55.603 55.803 0.028 0.000 0.808 261 Q CB 2.213 30.969 28.738 0.029 0.000 1.327 261 Q HN 0.721 nan 8.270 nan 0.000 0.441 262 A N 2.374 125.212 122.820 0.031 0.000 2.605 262 A HA 0.326 4.646 4.320 -0.001 0.000 0.292 262 A C -0.180 177.424 177.584 0.033 0.000 1.055 262 A CA -0.221 51.834 52.037 0.032 0.000 0.969 262 A CB 0.211 19.229 19.000 0.030 0.000 1.236 262 A HN 0.731 nan 8.150 nan 0.000 0.534 263 R N -2.241 118.280 120.500 0.035 0.000 2.710 263 R HA 0.799 5.138 4.340 -0.001 0.000 0.270 263 R C -1.893 174.434 176.300 0.045 0.000 1.021 263 R CA -0.637 55.485 56.100 0.036 0.000 0.889 263 R CB 1.594 31.916 30.300 0.037 0.000 1.243 263 R HN 0.242 nan 8.270 nan 0.000 0.464 264 V N 2.111 122.051 119.914 0.043 0.000 2.876 264 V HA 0.559 4.679 4.120 -0.001 0.000 0.312 264 V C -1.131 175.007 176.094 0.073 0.000 1.085 264 V CA -1.029 61.309 62.300 0.062 0.000 0.945 264 V CB 1.888 33.734 31.823 0.039 0.000 1.017 264 V HN 0.712 nan 8.190 nan 0.000 0.428 265 F N 5.969 125.903 119.950 -0.027 0.000 2.529 265 F HA 0.573 5.100 4.527 -0.001 0.000 0.365 265 F C -0.281 175.473 175.800 -0.078 0.000 1.102 265 F CA 0.439 58.417 58.000 -0.037 0.000 1.271 265 F CB 0.883 39.862 39.000 -0.035 0.000 1.120 265 F HN 0.309 nan 8.300 nan 0.000 0.579 266 V N 7.701 127.062 119.914 -0.922 0.000 2.623 266 V HA 0.277 4.397 4.120 -0.001 0.000 0.304 266 V C -1.094 174.389 176.094 -1.018 0.000 1.054 266 V CA -0.917 60.915 62.300 -0.780 0.000 0.882 266 V CB 1.551 33.001 31.823 -0.622 0.000 1.002 266 V HN 0.693 nan 8.190 nan 0.000 0.424 267 L N 5.315 126.111 121.223 -0.712 0.000 2.255 267 L HA 0.591 4.931 4.340 -0.001 0.000 0.289 267 L C -0.971 175.680 176.870 -0.366 0.000 1.046 267 L CA -0.223 54.372 54.840 -0.408 0.000 0.816 267 L CB 0.536 42.562 42.059 -0.056 0.000 1.197 267 L HN 0.641 nan 8.230 nan 0.000 0.427 268 W N 4.977 126.233 121.300 -0.073 0.000 2.322 268 W HA 0.324 4.984 4.660 -0.000 0.000 0.307 268 W C 1.145 177.673 176.519 0.014 0.000 1.220 268 W CA -0.214 57.121 57.345 -0.016 0.000 1.210 268 W CB 1.150 30.606 29.460 -0.007 0.000 1.223 268 W HN 0.678 nan 8.180 nan 0.000 0.511 269 E N 2.136 122.489 120.200 0.255 0.000 2.083 269 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 269 E C 0.361 177.052 176.600 0.152 0.000 0.950 269 E CA 0.231 56.725 56.400 0.157 0.000 0.849 269 E CB 0.329 30.090 29.700 0.101 0.000 0.827 269 E HN 0.364 nan 8.360 nan 0.000 0.465 270 R N 0.687 121.285 120.500 0.164 0.000 2.621 270 R HA 0.423 4.763 4.340 -0.001 0.000 0.292 270 R C -1.185 175.200 176.300 0.142 0.000 0.969 270 R CA -0.505 55.669 56.100 0.124 0.000 0.887 270 R CB 1.200 31.555 30.300 0.092 0.000 1.180 270 R HN 0.070 nan 8.270 nan 0.000 0.450 271 I N 3.602 124.241 120.570 0.115 0.000 2.385 271 I HA 0.393 4.563 4.170 -0.001 0.000 0.294 271 I C 0.083 176.274 176.117 0.124 0.000 0.988 271 I CA -0.608 60.762 61.300 0.117 0.000 1.265 271 I CB 1.543 39.611 38.000 0.112 0.000 1.388 271 I HN 0.477 nan 8.210 nan 0.000 0.480 272 R N 5.349 125.936 120.500 0.145 0.000 2.483 272 R HA 0.248 4.587 4.340 -0.001 0.000 0.303 272 R C -0.996 175.393 176.300 0.149 0.000 0.987 272 R CA -0.644 55.541 56.100 0.142 0.000 0.881 272 R CB 1.176 31.564 30.300 0.147 0.000 1.177 272 R HN 0.632 nan 8.270 nan 0.000 0.451 273 N N 3.174 121.949 118.700 0.124 0.000 2.422 273 N HA -0.020 4.720 4.740 -0.001 0.000 0.264 273 N C -0.232 175.342 175.510 0.107 0.000 1.063 273 N CA -0.079 53.033 53.050 0.104 0.000 0.959 273 N CB 1.457 40.011 38.487 0.112 0.000 1.087 273 N HN 0.683 nan 8.380 nan 0.000 0.483 274 D N 2.428 122.897 120.400 0.116 0.000 2.339 274 D HA -0.052 4.587 4.640 -0.001 0.000 0.217 274 D C 0.870 177.219 176.300 0.083 0.000 1.050 274 D CA 0.787 54.860 54.000 0.122 0.000 0.856 274 D CB 0.148 41.063 40.800 0.191 0.000 0.922 274 D HN 0.548 nan 8.370 nan 0.000 0.518 275 Q N -0.583 119.255 119.800 0.064 0.000 2.212 275 Q HA -0.015 4.324 4.340 -0.001 0.000 0.199 275 Q C 0.841 176.873 176.000 0.054 0.000 0.950 275 Q CA 1.101 56.933 55.803 0.048 0.000 0.863 275 Q CB 0.348 29.104 28.738 0.030 0.000 0.944 275 Q HN 0.201 nan 8.270 nan 0.000 0.465 276 D N -1.990 118.451 120.400 0.068 0.000 2.469 276 D HA 0.100 4.740 4.640 -0.001 0.000 0.240 276 D C 0.968 177.308 176.300 0.066 0.000 1.087 276 D CA 1.017 55.066 54.000 0.080 0.000 0.876 276 D CB 0.874 41.748 40.800 0.124 0.000 1.160 276 D HN 0.266 nan 8.370 nan 0.000 0.497 277 G N 0.286 109.125 108.800 0.065 0.000 2.205 277 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.261 277 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.261 277 G C 0.538 175.464 174.900 0.044 0.000 0.980 277 G CA 0.674 45.803 45.100 0.049 0.000 0.632 277 G HN 0.348 nan 8.290 nan 0.000 0.533 278 T N 1.909 116.501 114.554 0.062 0.000 2.902 278 T HA 0.468 4.818 4.350 -0.001 0.000 0.301 278 T C 0.665 175.413 174.700 0.079 0.000 1.012 278 T CA 1.016 63.149 62.100 0.056 0.000 1.151 278 T CB 0.760 69.708 68.868 0.134 0.000 0.946 278 T HN 0.975 nan 8.240 nan 0.000 0.542 279 I N 0.220 120.808 120.570 0.029 0.000 2.647 279 I HA 0.874 5.044 4.170 -0.001 0.000 0.295 279 I C -0.830 175.266 176.117 -0.034 0.000 1.078 279 I CA -1.380 59.936 61.300 0.027 0.000 1.048 279 I CB 2.124 40.133 38.000 0.014 0.000 1.239 279 I HN 0.378 nan 8.210 nan 0.000 0.421 280 V N 4.143 124.044 119.914 -0.020 0.000 2.777 280 V HA 0.445 4.565 4.120 -0.001 0.000 0.306 280 V C -1.203 174.881 176.094 -0.017 0.000 1.112 280 V CA -0.436 61.808 62.300 -0.093 0.000 0.917 280 V CB 2.292 33.969 31.823 -0.244 0.000 1.018 280 V HN 0.810 nan 8.190 nan 0.000 0.426 281 N N 5.948 124.635 118.700 -0.021 0.000 2.448 281 N HA 0.259 4.999 4.740 -0.001 0.000 0.250 281 N C 1.127 176.656 175.510 0.031 0.000 1.136 281 N CA 0.110 53.172 53.050 0.019 0.000 0.953 281 N CB 1.052 39.547 38.487 0.013 0.000 1.251 281 N HN 0.842 nan 8.380 nan 0.000 0.502 282 I N -1.734 118.876 120.570 0.067 0.000 2.761 282 I HA 0.013 4.182 4.170 -0.001 0.000 0.261 282 I C -0.462 175.718 176.117 0.105 0.000 1.198 282 I CA 0.143 61.493 61.300 0.084 0.000 1.482 282 I CB -0.130 37.933 38.000 0.104 0.000 1.100 282 I HN 0.032 nan 8.210 nan 0.000 0.445 283 D N 2.846 123.314 120.400 0.114 0.000 2.829 283 D HA -0.158 4.482 4.640 -0.001 0.000 0.219 283 D C -0.199 176.187 176.300 0.145 0.000 1.239 283 D CA 0.884 54.955 54.000 0.119 0.000 0.685 283 D CB -0.800 40.054 40.800 0.091 0.000 0.950 283 D HN 0.484 nan 8.370 nan 0.000 0.398 284 S N -0.733 115.075 115.700 0.180 0.000 2.634 284 S HA 0.820 5.290 4.470 -0.001 0.000 0.296 284 S C -0.086 174.635 174.600 0.201 0.000 1.104 284 S CA -0.470 57.852 58.200 0.203 0.000 0.920 284 S CB 2.222 65.548 63.200 0.211 0.000 1.111 284 S HN 0.401 nan 8.310 nan 0.000 0.493 285 A N 1.039 123.964 122.820 0.175 0.000 2.309 285 A HA 0.720 5.040 4.320 -0.001 0.000 0.298 285 A C 0.591 178.273 177.584 0.163 0.000 1.165 285 A CA -0.352 51.698 52.037 0.023 0.000 0.821 285 A CB -0.004 19.022 19.000 0.043 0.000 1.102 285 A HN 0.878 nan 8.150 nan 0.000 0.500 286 G N 0.687 109.566 108.800 0.131 0.000 2.539 286 G HA2 0.526 4.486 3.960 -0.001 0.000 0.258 286 G HA3 0.526 4.486 3.960 -0.001 0.000 0.258 286 G C 0.152 175.150 174.900 0.163 0.000 1.202 286 G CA 0.537 45.858 45.100 0.368 0.000 0.851 286 G HN 1.389 nan 8.290 nan 0.000 0.556 287 T N -1.613 113.044 114.554 0.172 0.000 2.816 287 T HA 0.413 4.763 4.350 -0.001 0.000 0.299 287 T C -0.007 174.749 174.700 0.092 0.000 1.230 287 T CA -1.055 61.114 62.100 0.114 0.000 1.007 287 T CB 1.279 70.226 68.868 0.132 0.000 1.289 287 T HN 0.393 nan 8.240 nan 0.000 0.508 288 N N 0.821 119.562 118.700 0.069 0.000 2.174 288 N HA -0.011 4.729 4.740 -0.001 0.000 0.229 288 N C 1.488 177.024 175.510 0.044 0.000 1.259 288 N CA 0.493 53.574 53.050 0.051 0.000 0.859 288 N CB 0.072 38.588 38.487 0.049 0.000 1.086 288 N HN 0.672 nan 8.380 nan 0.000 0.446 289 S N 0.334 116.051 115.700 0.027 0.000 2.440 289 S HA -0.059 4.410 4.470 -0.001 0.000 0.238 289 S C 1.568 176.183 174.600 0.025 0.000 1.010 289 S CA 0.788 58.998 58.200 0.016 0.000 0.972 289 S CB -0.021 63.183 63.200 0.006 0.000 0.774 289 S HN 0.426 nan 8.310 nan 0.000 0.501 290 L N 0.042 121.286 121.223 0.035 0.000 2.640 290 L HA 0.298 4.637 4.340 -0.001 0.000 0.230 290 L C 1.605 178.514 176.870 0.066 0.000 1.123 290 L CA 0.322 55.187 54.840 0.041 0.000 0.900 290 L CB 0.073 42.152 42.059 0.033 0.000 1.146 290 L HN 0.472 nan 8.230 nan 0.000 0.484 291 G N -0.050 108.801 108.800 0.085 0.000 2.176 291 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.232 291 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.232 291 G C 0.423 175.392 174.900 0.116 0.000 0.986 291 G CA 0.305 45.489 45.100 0.141 0.000 0.643 291 G HN 0.438 nan 8.290 nan 0.000 0.522 292 S N 0.183 115.925 115.700 0.071 0.000 2.614 292 S HA 0.761 5.230 4.470 -0.001 0.000 0.265 292 S C 0.660 175.286 174.600 0.043 0.000 1.303 292 S CA 0.580 58.806 58.200 0.043 0.000 1.000 292 S CB 1.806 65.028 63.200 0.036 0.000 0.935 292 S HN 1.917 nan 8.310 nan 0.000 0.551 293 A N 1.311 124.148 122.820 0.029 0.000 2.401 293 A HA 0.673 4.993 4.320 -0.001 0.000 0.259 293 A C 1.031 178.649 177.584 0.057 0.000 1.103 293 A CA 0.134 52.196 52.037 0.041 0.000 0.789 293 A CB -1.034 17.992 19.000 0.043 0.000 1.035 293 A HN 2.484 nan 8.150 nan 0.000 0.491 294 G N 0.649 109.478 108.800 0.048 0.000 2.705 294 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.686 294 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.686 294 G C -0.523 174.397 174.900 0.035 0.000 1.285 294 G CA -0.400 44.720 45.100 0.033 0.000 0.800 294 G HN 1.017 nan 8.290 nan 0.000 0.611 295 I N 2.892 123.475 120.570 0.021 0.000 2.371 295 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 295 I C -1.737 174.395 176.117 0.024 0.000 1.028 295 I CA -1.837 59.485 61.300 0.037 0.000 1.345 295 I CB 1.538 39.562 38.000 0.039 0.000 1.407 295 I HN 0.200 nan 8.210 nan 0.000 0.501 296 P HA 0.211 nan 4.420 nan 0.000 0.271 296 P C -0.053 177.251 177.300 0.007 0.000 1.218 296 P CA -0.043 63.069 63.100 0.020 0.000 0.780 296 P CB 1.011 32.724 31.700 0.022 0.000 0.901 297 G N 1.002 109.810 108.800 0.013 0.000 2.815 297 G HA2 0.396 4.356 3.960 -0.001 0.000 0.305 297 G HA3 0.396 4.356 3.960 -0.001 0.000 0.305 297 G C -1.667 173.261 174.900 0.046 0.000 1.277 297 G CA -0.559 44.545 45.100 0.007 0.000 0.795 297 G HN 0.401 nan 8.290 nan 0.000 0.528 298 Q N -0.328 119.528 119.800 0.094 0.000 2.271 298 Q HA 0.564 4.903 4.340 -0.001 0.000 0.258 298 Q C -0.814 175.245 176.000 0.099 0.000 0.936 298 Q CA -0.609 55.263 55.803 0.116 0.000 0.909 298 Q CB 2.769 31.626 28.738 0.199 0.000 1.253 298 Q HN 0.236 nan 8.270 nan 0.000 0.440 299 V N 2.455 122.399 119.914 0.051 0.000 2.439 299 V HA 0.130 4.250 4.120 -0.001 0.000 0.282 299 V C -0.346 175.732 176.094 -0.027 0.000 1.039 299 V CA -0.403 61.910 62.300 0.021 0.000 0.913 299 V CB 1.554 33.385 31.823 0.014 0.000 0.983 299 V HN 0.692 nan 8.190 nan 0.000 0.460 300 D N 4.059 124.406 120.400 -0.088 0.000 2.427 300 D HA 0.449 5.089 4.640 -0.001 0.000 0.226 300 D C 0.681 176.751 176.300 -0.385 0.000 1.076 300 D CA -0.299 53.547 54.000 -0.256 0.000 0.849 300 D CB 1.897 42.493 40.800 -0.339 0.000 1.052 300 D HN 0.534 nan 8.370 nan 0.000 0.515 301 A N 3.774 126.459 122.820 -0.226 0.000 2.168 301 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 301 A C 0.537 178.063 177.584 -0.096 0.000 1.152 301 A CA 0.767 52.732 52.037 -0.119 0.000 0.716 301 A CB -0.872 18.116 19.000 -0.020 0.000 0.794 301 A HN 0.908 nan 8.150 nan 0.000 0.465 305 E N 1.599 121.758 120.200 -0.069 0.000 2.118 305 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 305 E C 1.725 178.215 176.600 -0.184 0.000 0.992 305 E CA 1.930 58.192 56.400 -0.230 0.000 0.804 305 E CB -0.356 29.304 29.700 -0.068 0.000 0.741 305 E HN 0.196 nan 8.360 nan 0.000 0.458 306 R N -0.465 120.002 120.500 -0.055 0.000 2.307 306 R HA 0.041 4.380 4.340 -0.001 0.000 0.199 306 R C 0.807 177.155 176.300 0.080 0.000 1.000 306 R CA 0.400 56.490 56.100 -0.018 0.000 1.023 306 R CB 0.219 30.456 30.300 -0.105 0.000 0.908 306 R HN 0.078 nan 8.270 nan 0.000 0.473 307 L N -0.627 120.579 121.223 -0.028 0.000 2.840 307 L HA 0.139 4.478 4.340 -0.001 0.000 0.249 307 L C 1.998 178.732 176.870 -0.226 0.000 1.119 307 L CA 0.718 55.541 54.840 -0.028 0.000 0.930 307 L CB -0.022 42.090 42.059 0.088 0.000 1.295 307 L HN 0.023 nan 8.230 nan 0.000 0.534 308 R N -0.488 119.668 120.500 -0.574 0.000 2.120 308 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 308 R C 1.884 177.948 176.300 -0.393 0.000 1.123 308 R CA 1.537 57.120 56.100 -0.861 0.000 0.975 308 R CB -1.055 28.290 30.300 -1.592 0.000 0.866 308 R HN 0.205 nan 8.270 nan 0.000 0.446 309 G N 1.242 109.881 108.800 -0.270 0.000 2.552 309 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 309 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 309 G C 1.744 176.570 174.900 -0.124 0.000 1.240 309 G CA 1.340 46.352 45.100 -0.147 0.000 0.796 309 G HN 0.492 nan 8.290 nan 0.000 0.568 310 A N 0.561 123.320 122.820 -0.101 0.000 1.903 310 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 310 A C 1.687 179.199 177.584 -0.119 0.000 1.191 310 A CA 1.058 53.043 52.037 -0.087 0.000 0.638 310 A CB -0.535 18.429 19.000 -0.059 0.000 0.823 310 A HN 0.418 nan 8.150 nan 0.000 0.451 314 S N 2.497 118.023 115.700 -0.288 0.000 2.387 314 S HA -0.139 4.331 4.470 -0.001 0.000 0.230 314 S C 1.926 176.398 174.600 -0.213 0.000 1.035 314 S CA 1.191 59.286 58.200 -0.176 0.000 1.014 314 S CB -0.608 62.526 63.200 -0.110 0.000 0.836 314 S HN 0.410 nan 8.310 nan 0.000 0.466 315 L N -0.179 120.833 121.223 -0.351 0.000 2.129 315 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 315 L C 2.444 179.225 176.870 -0.149 0.000 1.087 315 L CA 1.724 56.406 54.840 -0.263 0.000 0.757 315 L CB -0.815 41.085 42.059 -0.266 0.000 0.896 315 L HN 0.344 nan 8.230 nan 0.000 0.434 316 F N 0.193 120.154 119.950 0.019 0.000 2.022 316 F HA -0.206 4.321 4.527 -0.001 0.000 0.293 316 F C 3.001 178.807 175.800 0.011 0.000 1.142 316 F CA 1.041 59.050 58.000 0.014 0.000 1.177 316 F CB -1.779 37.228 39.000 0.011 0.000 0.982 316 F HN 0.133 nan 8.300 nan 0.000 0.473 317 S N 0.396 116.188 115.700 0.154 0.000 2.414 317 S HA -0.331 4.139 4.470 -0.001 0.000 0.241 317 S C 1.697 176.328 174.600 0.052 0.000 1.079 317 S CA 2.156 60.405 58.200 0.082 0.000 1.087 317 S CB -1.030 62.193 63.200 0.038 0.000 0.927 317 S HN 0.400 nan 8.310 nan 0.000 0.456 318 D N 1.745 122.162 120.400 0.028 0.000 2.078 318 D HA -0.041 4.599 4.640 -0.001 0.000 0.193 318 D C 2.443 178.769 176.300 0.043 0.000 0.990 318 D CA 2.285 56.298 54.000 0.022 0.000 0.827 318 D CB -1.128 39.674 40.800 0.002 0.000 0.975 318 D HN 0.789 nan 8.370 nan 0.000 0.451 319 T N -1.013 113.581 114.554 0.067 0.000 3.155 319 T HA -0.020 4.330 4.350 -0.001 0.000 0.264 319 T C 1.965 176.711 174.700 0.077 0.000 1.160 319 T CA 0.389 62.536 62.100 0.078 0.000 1.075 319 T CB -0.373 68.562 68.868 0.111 0.000 0.921 319 T HN 0.111 nan 8.240 nan 0.000 0.533 320 L N 1.171 122.442 121.223 0.081 0.000 2.162 320 L HA 0.048 4.388 4.340 -0.001 0.000 0.205 320 L C 2.686 179.581 176.870 0.042 0.000 1.086 320 L CA 1.429 56.308 54.840 0.065 0.000 0.778 320 L CB -0.753 41.349 42.059 0.073 0.000 0.928 320 L HN 0.440 nan 8.230 nan 0.000 0.446 321 T N -2.491 112.085 114.554 0.037 0.000 3.040 321 T HA 0.384 4.734 4.350 -0.001 0.000 0.250 321 T C 0.843 175.556 174.700 0.021 0.000 1.058 321 T CA 0.161 62.277 62.100 0.026 0.000 0.988 321 T CB 0.240 69.121 68.868 0.022 0.000 0.993 321 T HN 0.182 nan 8.240 nan 0.000 0.519 344 L N 2.080 123.301 121.223 -0.004 0.000 1.989 344 L HA -0.021 4.318 4.340 -0.001 0.000 0.211 344 L C 2.241 179.103 176.870 -0.013 0.000 1.071 344 L CA 3.356 58.192 54.840 -0.006 0.000 0.749 344 L CB -1.049 41.006 42.059 -0.007 0.000 0.890 344 L HN 0.664 nan 8.230 nan 0.000 0.431 345 A N -1.145 121.664 122.820 -0.018 0.000 1.917 345 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 345 A C 2.368 179.938 177.584 -0.023 0.000 1.182 345 A CA 2.417 54.438 52.037 -0.027 0.000 0.633 345 A CB -1.135 17.848 19.000 -0.029 0.000 0.819 345 A HN 0.614 nan 8.150 nan 0.000 0.448 346 S N -0.850 114.841 115.700 -0.015 0.000 2.406 346 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 346 S C 1.899 176.498 174.600 -0.001 0.000 1.020 346 S CA 1.361 59.555 58.200 -0.009 0.000 0.965 346 S CB -0.193 63.003 63.200 -0.006 0.000 0.798 346 S HN 0.712 nan 8.310 nan 0.000 0.488 347 E N 2.081 122.281 120.200 -0.001 0.000 2.106 347 E HA 0.015 4.365 4.350 -0.001 0.000 0.192 347 E C 1.975 178.580 176.600 0.010 0.000 0.984 347 E CA 1.085 57.488 56.400 0.004 0.000 0.806 347 E CB -0.472 29.230 29.700 0.002 0.000 0.750 347 E HN 0.380 nan 8.360 nan 0.000 0.458 348 A N 0.646 123.467 122.820 0.002 0.000 1.859 348 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 348 A C 2.195 179.806 177.584 0.044 0.000 1.198 348 A CA 1.733 53.775 52.037 0.007 0.000 0.629 348 A CB -1.093 17.895 19.000 -0.019 0.000 0.830 348 A HN 0.379 nan 8.150 nan 0.000 0.446 349 L N -0.391 120.843 121.223 0.019 0.000 2.043 349 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 349 L C 2.540 179.480 176.870 0.117 0.000 1.075 349 L CA 2.292 57.160 54.840 0.046 0.000 0.752 349 L CB -0.630 41.422 42.059 -0.011 0.000 0.891 349 L HN 0.468 nan 8.230 nan 0.000 0.432 350 R N -1.512 119.027 120.500 0.065 0.000 2.083 350 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 350 R C 2.572 178.908 176.300 0.060 0.000 1.137 350 R CA 1.789 57.922 56.100 0.054 0.000 0.951 350 R CB -0.457 29.860 30.300 0.027 0.000 0.851 350 R HN 0.430 nan 8.270 nan 0.000 0.434 351 S N -0.731 115.004 115.700 0.058 0.000 2.383 351 S HA -0.152 4.317 4.470 -0.001 0.000 0.227 351 S C 0.736 175.369 174.600 0.056 0.000 1.026 351 S CA 0.441 58.664 58.200 0.038 0.000 0.981 351 S CB -0.323 62.889 63.200 0.021 0.000 0.818 351 S HN 0.367 nan 8.310 nan 0.000 0.472 355 I N 2.820 123.324 120.570 -0.111 0.000 2.378 355 I HA 0.781 4.951 4.170 -0.001 0.000 0.291 355 I C -3.007 173.048 176.117 -0.105 0.000 0.992 355 I CA -2.189 59.045 61.300 -0.110 0.000 1.154 355 I CB 2.082 40.008 38.000 -0.123 0.000 1.315 355 I HN -0.107 nan 8.210 nan 0.000 0.448 356 P HA 0.441 nan 4.420 nan 0.000 0.279 356 P C -2.754 174.583 177.300 0.063 0.000 1.252 356 P CA -1.711 61.376 63.100 -0.021 0.000 0.811 356 P CB 0.304 32.001 31.700 -0.005 0.000 1.035 357 P HA 0.119 nan 4.420 nan 0.000 0.273 357 P C -0.369 177.016 177.300 0.140 0.000 1.250 357 P CA 0.281 63.446 63.100 0.107 0.000 0.793 357 P CB 0.240 31.953 31.700 0.022 0.000 1.011 358 T N -2.082 112.565 114.554 0.156 0.000 2.906 358 T HA 0.636 4.986 4.350 -0.001 0.000 0.295 358 T C -0.837 173.924 174.700 0.101 0.000 1.075 358 T CA -0.858 61.333 62.100 0.152 0.000 1.005 358 T CB 1.209 70.224 68.868 0.244 0.000 1.136 358 T HN 0.263 nan 8.240 nan 0.000 0.498 359 L N 1.941 123.225 121.223 0.101 0.000 2.346 359 L HA 0.752 5.092 4.340 -0.001 0.000 0.276 359 L C -1.342 175.622 176.870 0.156 0.000 1.006 359 L CA -0.939 53.961 54.840 0.100 0.000 0.817 359 L CB 1.600 43.697 42.059 0.063 0.000 1.272 359 L HN 0.857 nan 8.230 nan 0.000 0.421 360 Y N 3.364 123.678 120.300 0.024 0.000 2.485 360 Y HA 0.673 5.223 4.550 -0.001 0.000 0.345 360 Y C -1.501 174.416 175.900 0.028 0.000 0.998 360 Y CA -0.693 57.423 58.100 0.027 0.000 1.059 360 Y CB 1.775 40.251 38.460 0.026 0.000 1.234 360 Y HN 0.688 nan 8.280 nan 0.000 0.461 361 D N 4.385 124.315 120.400 -0.782 0.000 2.788 361 D HA 0.160 4.799 4.640 -0.001 0.000 0.247 361 D C -1.264 174.461 176.300 -0.958 0.000 1.236 361 D CA -0.477 53.066 54.000 -0.762 0.000 0.898 361 D CB 1.486 42.120 40.800 -0.277 0.000 1.401 361 D HN 0.724 nan 8.370 nan 0.000 0.549 362 Q N 2.523 121.816 119.800 -0.845 0.000 2.394 362 Q HA -0.037 4.303 4.340 -0.001 0.000 0.303 362 Q C 0.101 176.028 176.000 -0.122 0.000 1.117 362 Q CA -0.221 55.406 55.803 -0.293 0.000 0.966 362 Q CB 0.457 29.178 28.738 -0.028 0.000 1.275 362 Q HN 0.490 nan 8.270 nan 0.000 0.429 363 Q N 0.999 120.795 119.800 -0.006 0.000 2.395 363 Q HA 0.198 4.537 4.340 -0.001 0.000 0.271 363 Q C 0.571 176.590 176.000 0.032 0.000 1.026 363 Q CA 0.716 56.539 55.803 0.034 0.000 0.900 363 Q CB 0.440 29.219 28.738 0.069 0.000 1.266 363 Q HN 1.147 nan 8.270 nan 0.000 0.430 364 G N 1.677 110.503 108.800 0.043 0.000 2.147 364 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 364 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 364 G C -0.335 174.571 174.900 0.010 0.000 1.005 364 G CA 0.205 45.322 45.100 0.029 0.000 0.713 364 G HN 0.841 nan 8.290 nan 0.000 0.515 365 D N 0.485 120.890 120.400 0.007 0.000 2.339 365 D HA 0.608 5.247 4.640 -0.001 0.000 0.245 365 D C 0.644 176.941 176.300 -0.004 0.000 1.115 365 D CA 0.627 54.625 54.000 -0.002 0.000 0.917 365 D CB 1.016 41.809 40.800 -0.011 0.000 1.192 365 D HN 0.773 nan 8.370 nan 0.000 0.428 366 A N 2.615 125.429 122.820 -0.009 0.000 2.269 366 A HA 0.576 4.896 4.320 -0.001 0.000 0.302 366 A C -0.552 177.025 177.584 -0.011 0.000 1.266 366 A CA -0.400 51.625 52.037 -0.020 0.000 0.894 366 A CB 0.522 19.510 19.000 -0.020 0.000 1.147 366 A HN 0.365 nan 8.150 nan 0.000 0.537 367 V N 1.459 121.359 119.914 -0.022 0.000 3.206 367 V HA 0.763 4.883 4.120 -0.001 0.000 0.305 367 V C -0.051 176.021 176.094 -0.037 0.000 1.257 367 V CA -0.302 61.999 62.300 0.000 0.000 1.057 367 V CB 2.689 34.540 31.823 0.045 0.000 1.075 367 V HN 0.984 nan 8.190 nan 0.000 0.443 368 S N 0.639 116.334 115.700 -0.008 0.000 2.697 368 S HA 0.818 5.287 4.470 -0.001 0.000 0.289 368 S C -1.568 173.013 174.600 -0.032 0.000 1.149 368 S CA -0.517 57.657 58.200 -0.044 0.000 0.850 368 S CB 1.652 64.850 63.200 -0.003 0.000 1.151 368 S HN 0.481 nan 8.310 nan 0.000 0.491 369 I N 2.084 122.613 120.570 -0.067 0.000 2.499 369 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 369 I C -1.186 174.979 176.117 0.080 0.000 1.048 369 I CA -0.492 60.806 61.300 -0.004 0.000 1.062 369 I CB 1.656 39.556 38.000 -0.166 0.000 1.238 369 I HN 0.558 nan 8.210 nan 0.000 0.426 370 F N 7.340 127.310 119.950 0.033 0.000 2.413 370 F HA 0.357 4.884 4.527 -0.001 0.000 0.359 370 F C 0.226 176.056 175.800 0.049 0.000 1.122 370 F CA -0.476 57.546 58.000 0.038 0.000 1.160 370 F CB 0.730 39.760 39.000 0.051 0.000 1.146 370 F HN 0.109 nan 8.300 nan 0.000 0.514 371 V N 8.252 128.088 119.914 -0.129 0.000 2.458 371 V HA 0.011 4.131 4.120 -0.001 0.000 0.287 371 V C 1.095 177.276 176.094 0.145 0.000 1.009 371 V CA 0.816 63.117 62.300 0.002 0.000 1.091 371 V CB 0.188 31.969 31.823 -0.070 0.000 0.960 371 V HN 1.007 nan 8.190 nan 0.000 0.476 372 A N 6.282 129.255 122.820 0.255 0.000 2.072 372 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 372 A C 1.012 178.708 177.584 0.186 0.000 1.156 372 A CA 0.609 52.821 52.037 0.292 0.000 0.701 372 A CB 0.064 19.205 19.000 0.236 0.000 0.816 372 A HN 0.862 nan 8.150 nan 0.000 0.458 373 R N -0.643 119.932 120.500 0.126 0.000 2.740 373 R HA 0.452 4.791 4.340 -0.001 0.000 0.273 373 R C -2.018 174.323 176.300 0.068 0.000 0.998 373 R CA -0.958 55.195 56.100 0.089 0.000 0.900 373 R CB 0.670 31.015 30.300 0.075 0.000 1.223 373 R HN -0.083 nan 8.270 nan 0.000 0.466 374 D N 2.121 122.554 120.400 0.056 0.000 2.455 374 D HA 0.153 4.793 4.640 -0.001 0.000 0.241 374 D C -0.259 176.069 176.300 0.046 0.000 1.138 374 D CA 0.357 54.389 54.000 0.052 0.000 0.877 374 D CB 0.871 41.699 40.800 0.046 0.000 1.187 374 D HN 0.314 nan 8.370 nan 0.000 0.451 375 L N 2.285 123.551 121.223 0.072 0.000 2.319 375 L HA 0.258 4.597 4.340 -0.001 0.000 0.281 375 L C 0.074 176.984 176.870 0.066 0.000 1.005 375 L CA -0.857 54.006 54.840 0.038 0.000 0.828 375 L CB 1.536 43.675 42.059 0.134 0.000 1.227 375 L HN 0.150 nan 8.230 nan 0.000 0.415 376 D N 2.599 122.951 120.400 -0.081 0.000 2.329 376 D HA 0.239 4.878 4.640 -0.001 0.000 0.232 376 D C 0.067 176.281 176.300 -0.143 0.000 1.088 376 D CA -0.229 53.764 54.000 -0.013 0.000 0.835 376 D CB 1.104 41.886 40.800 -0.030 0.000 1.078 376 D HN 0.290 nan 8.370 nan 0.000 0.495 377 F N 1.567 121.538 119.950 0.035 0.000 2.727 377 F HA 0.051 4.578 4.527 -0.000 0.000 0.302 377 F C 2.464 178.275 175.800 0.019 0.000 1.097 377 F CA -0.288 57.733 58.000 0.037 0.000 1.330 377 F CB 0.310 39.403 39.000 0.155 0.000 1.084 377 F HN 0.300 nan 8.300 nan 0.000 0.578 378 S N 0.381 116.166 115.700 0.142 0.000 2.409 378 S HA -0.270 4.200 4.470 -0.001 0.000 0.237 378 S C 2.308 176.933 174.600 0.042 0.000 1.060 378 S CA 1.711 59.962 58.200 0.086 0.000 1.052 378 S CB -0.700 62.529 63.200 0.048 0.000 0.871 378 S HN 0.567 nan 8.310 nan 0.000 0.465 379 G N -1.082 107.714 108.800 -0.006 0.000 3.042 379 G HA2 0.246 4.206 3.960 -0.001 0.000 0.212 379 G HA3 0.246 4.206 3.960 -0.001 0.000 0.212 379 G C 0.941 175.799 174.900 -0.070 0.000 1.166 379 G CA 0.290 45.369 45.100 -0.035 0.000 0.767 379 G HN 0.445 nan 8.290 nan 0.000 0.546 380 V N -1.158 118.695 119.914 -0.102 0.000 3.137 380 V HA 0.350 4.470 4.120 -0.001 0.000 0.236 380 V C -0.030 175.868 176.094 -0.327 0.000 1.260 380 V CA 0.275 62.414 62.300 -0.268 0.000 1.244 380 V CB 0.047 31.615 31.823 -0.426 0.000 1.016 380 V HN 0.148 nan 8.190 nan 0.000 0.477 381 Y N -0.284 120.076 120.300 0.099 0.000 2.549 381 Y HA 0.741 5.291 4.550 -0.001 0.000 0.339 381 Y C 0.283 176.209 175.900 0.045 0.000 1.053 381 Y CA -0.807 57.330 58.100 0.063 0.000 1.105 381 Y CB 1.853 40.343 38.460 0.050 0.000 1.258 381 Y HN -0.060 nan 8.280 nan 0.000 0.478 382 T N 1.111 115.802 114.554 0.229 0.000 2.754 382 T HA 0.691 5.041 4.350 -0.001 0.000 0.296 382 T C -2.037 172.713 174.700 0.083 0.000 1.205 382 T CA -0.507 61.668 62.100 0.126 0.000 1.009 382 T CB 0.869 69.788 68.868 0.084 0.000 1.368 382 T HN 0.284 nan 8.240 nan 0.000 0.509 383 L N 1.773 123.027 121.223 0.051 0.000 2.334 383 L HA 0.946 5.285 4.340 -0.001 0.000 0.273 383 L C -0.141 176.742 176.870 0.022 0.000 1.013 383 L CA -0.508 54.348 54.840 0.026 0.000 0.816 383 L CB 1.311 43.382 42.059 0.020 0.000 1.278 383 L HN 0.914 nan 8.230 nan 0.000 0.431 384 A N 1.146 123.974 122.820 0.012 0.000 2.574 384 A HA 0.660 4.979 4.320 -0.001 0.000 0.297 384 A C -1.658 175.928 177.584 0.004 0.000 1.062 384 A CA -0.857 51.186 52.037 0.010 0.000 0.686 384 A CB 1.000 20.008 19.000 0.013 0.000 1.285 384 A HN 0.725 nan 8.150 nan 0.000 0.403 385 D N 1.546 121.948 120.400 0.003 0.000 2.351 385 D HA 0.466 5.106 4.640 -0.001 0.000 0.251 385 D C 0.079 176.379 176.300 0.001 0.000 1.137 385 D CA -0.137 53.863 54.000 0.000 0.000 0.879 385 D CB 0.506 41.306 40.800 0.000 0.000 1.181 385 D HN 0.613 nan 8.370 nan 0.000 0.448 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 386 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667