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_J 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 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 -1.335 113.219 114.554 0.000 0.000 2.918 172 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 172 T C 0.327 175.027 174.700 0.000 0.000 1.001 172 T CA -0.108 61.992 62.100 0.000 0.000 1.041 172 T CB 1.515 70.383 68.868 0.000 0.000 1.028 172 T HN 0.407 nan 8.240 nan 0.000 0.511 173 S N 1.594 117.294 115.700 0.000 0.000 2.575 173 S HA 0.008 4.477 4.470 -0.000 0.000 0.295 173 S C 1.274 175.874 174.600 0.000 0.000 1.267 173 S CA -0.006 58.194 58.200 0.000 0.000 1.074 173 S CB -0.282 62.918 63.200 0.000 0.000 0.829 173 S HN 0.838 nan 8.310 nan 0.000 0.497 174 E N 3.837 124.037 120.200 0.000 0.000 2.049 174 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 174 E C 2.161 178.761 176.600 0.000 0.000 1.007 174 E CA 1.423 57.823 56.400 0.000 0.000 0.809 174 E CB -0.668 29.032 29.700 -0.000 0.000 0.749 174 E HN 0.935 nan 8.360 nan 0.000 0.450 175 G N 0.407 109.207 108.800 0.000 0.000 2.446 175 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 175 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 175 G C 1.662 176.562 174.900 0.000 0.000 1.168 175 G CA 1.030 46.130 45.100 0.000 0.000 0.771 175 G HN 0.257 nan 8.290 nan 0.000 0.551 176 S N 0.127 115.827 115.700 0.000 0.000 2.370 176 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 176 S C 2.729 177.330 174.600 0.000 0.000 1.033 176 S CA 1.860 60.060 58.200 0.000 0.000 1.011 176 S CB -0.356 62.844 63.200 0.000 0.000 0.852 176 S HN 0.346 nan 8.310 nan 0.000 0.457 177 S N 1.272 116.972 115.700 0.000 0.000 2.368 177 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 177 S C 2.232 176.832 174.600 0.000 0.000 1.030 177 S CA 1.032 59.232 58.200 0.000 0.000 0.999 177 S CB -0.676 62.524 63.200 0.000 0.000 0.844 177 S HN 0.687 nan 8.310 nan 0.000 0.459 178 A N 1.322 124.142 122.820 0.000 0.000 1.940 178 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 178 A C 2.113 179.698 177.584 0.000 0.000 1.176 178 A CA 1.456 53.493 52.037 0.000 0.000 0.631 178 A CB -0.675 18.326 19.000 0.000 0.000 0.814 178 A HN 0.421 nan 8.150 nan 0.000 0.446 179 L N -0.503 120.720 121.223 0.000 0.000 2.056 179 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 179 L C 2.626 179.497 176.870 0.001 0.000 1.078 179 L CA 2.071 56.912 54.840 0.001 0.000 0.749 179 L CB -0.830 41.229 42.059 0.001 0.000 0.901 179 L HN 0.323 nan 8.230 nan 0.000 0.433 180 A N -0.637 122.183 122.820 0.001 0.000 1.898 180 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 180 A C 2.446 180.031 177.584 0.001 0.000 1.181 180 A CA 1.782 53.819 52.037 0.001 0.000 0.620 180 A CB -0.567 18.433 19.000 0.001 0.000 0.819 180 A HN 0.479 nan 8.150 nan 0.000 0.442 181 K N 0.071 120.471 120.400 0.001 0.000 2.026 181 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 181 K C 1.513 178.113 176.600 0.001 0.000 1.048 181 K CA 1.755 58.042 56.287 0.001 0.000 0.929 181 K CB -0.321 32.180 32.500 0.000 0.000 0.713 181 K HN 0.627 nan 8.250 nan 0.000 0.439 182 N N 0.216 118.917 118.700 0.001 0.000 2.585 182 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 182 N C 0.906 176.417 175.510 0.001 0.000 1.102 182 N CA 0.366 53.417 53.050 0.001 0.000 0.920 182 N CB 0.099 38.587 38.487 0.001 0.000 0.963 182 N HN 0.182 nan 8.380 nan 0.000 0.447 183 L N -0.225 120.998 121.223 0.001 0.000 2.667 183 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 183 L C -0.117 176.753 176.870 0.001 0.000 1.138 183 L CA 0.203 55.043 54.840 0.001 0.000 0.921 183 L CB 0.411 42.471 42.059 0.001 0.000 1.180 183 L HN -0.039 nan 8.230 nan 0.000 0.487 184 T N 2.275 116.830 114.554 0.001 0.000 2.853 184 T HA 0.355 4.705 4.350 -0.000 0.000 0.317 184 T C -2.162 172.539 174.700 0.001 0.000 1.059 184 T CA -1.037 61.064 62.100 0.001 0.000 0.954 184 T CB 0.968 69.837 68.868 0.001 0.000 0.994 184 T HN -0.031 nan 8.240 nan 0.000 0.479 185 P HA 0.501 nan 4.420 nan 0.000 0.281 185 P C -0.771 176.530 177.300 0.002 0.000 1.249 185 P CA -0.763 62.338 63.100 0.002 0.000 0.810 185 P CB 0.687 32.388 31.700 0.002 0.000 1.008 186 A N 3.471 126.292 122.820 0.002 0.000 2.438 186 A HA 0.159 4.479 4.320 -0.000 0.000 0.280 186 A C 0.581 178.167 177.584 0.003 0.000 1.160 186 A CA -0.396 51.642 52.037 0.002 0.000 0.821 186 A CB -0.394 18.607 19.000 0.002 0.000 1.101 186 A HN 0.313 nan 8.150 nan 0.000 0.515 187 R N 2.740 123.242 120.500 0.003 0.000 2.401 187 R HA 0.176 4.516 4.340 -0.000 0.000 0.299 187 R C -0.372 175.930 176.300 0.004 0.000 1.064 187 R CA 0.028 56.130 56.100 0.003 0.000 1.000 187 R CB 0.326 30.628 30.300 0.003 0.000 0.973 187 R HN 0.681 nan 8.270 nan 0.000 0.438 188 L N 3.541 124.767 121.223 0.004 0.000 2.397 188 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 188 L C 0.896 177.769 176.870 0.005 0.000 1.148 188 L CA -0.184 54.658 54.840 0.005 0.000 0.825 188 L CB 0.393 42.455 42.059 0.006 0.000 1.117 188 L HN 0.280 nan 8.230 nan 0.000 0.456 189 K N 2.198 122.601 120.400 0.006 0.000 2.368 189 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 189 K C 0.188 176.792 176.600 0.007 0.000 1.035 189 K CA -0.437 55.854 56.287 0.006 0.000 0.973 189 K CB 1.060 33.564 32.500 0.006 0.000 0.957 189 K HN 0.715 nan 8.250 nan 0.000 0.474 190 A N 2.131 124.955 122.820 0.007 0.000 2.475 190 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 190 A C 0.109 177.698 177.584 0.008 0.000 1.087 190 A CA 0.076 52.118 52.037 0.007 0.000 0.779 190 A CB 0.521 19.525 19.000 0.007 0.000 1.036 190 A HN 0.586 nan 8.150 nan 0.000 0.506 191 S N -0.292 115.413 115.700 0.009 0.000 2.538 191 S HA 0.555 5.025 4.470 -0.000 0.000 0.288 191 S C -0.542 174.064 174.600 0.010 0.000 1.108 191 S CA -0.743 57.463 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 0.666 nan 8.310 nan 0.000 0.483 192 R N 2.456 122.962 120.500 0.010 0.000 2.265 192 R HA 0.587 4.927 4.340 -0.000 0.000 0.319 192 R C 0.281 176.588 176.300 0.011 0.000 1.006 192 R CA -0.356 55.749 56.100 0.010 0.000 0.880 192 R CB 1.292 31.598 30.300 0.009 0.000 1.077 192 R HN 0.764 nan 8.270 nan 0.000 0.454 193 A N 2.257 125.083 122.820 0.011 0.000 2.425 193 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 193 A C 0.409 178.000 177.584 0.012 0.000 1.077 193 A CA 0.309 52.353 52.037 0.012 0.000 0.781 193 A CB 0.632 19.639 19.000 0.011 0.000 1.020 193 A HN 0.836 nan 8.150 nan 0.000 0.494 194 G N -1.434 107.374 108.800 0.013 0.000 3.166 194 G HA2 0.673 4.633 3.960 -0.000 0.000 0.267 194 G HA3 0.673 4.633 3.960 -0.000 0.000 0.267 194 G C -0.537 174.371 174.900 0.013 0.000 1.256 194 G CA 0.233 45.340 45.100 0.012 0.000 0.859 194 G HN 1.934 nan 8.290 nan 0.000 0.590 198 N N 1.239 119.962 118.700 0.039 0.000 2.813 198 N HA 0.270 5.010 4.740 -0.000 0.000 0.282 198 N C -2.385 173.157 175.510 0.053 0.000 1.748 198 N CA -0.974 52.104 53.050 0.047 0.000 0.860 198 N CB 1.711 40.233 38.487 0.058 0.000 1.204 198 N HN 0.295 nan 8.380 nan 0.000 0.490 199 P HA -0.044 nan 4.420 nan 0.000 0.222 199 P C 0.973 178.298 177.300 0.042 0.000 1.147 199 P CA 1.028 64.151 63.100 0.039 0.000 0.790 199 P CB 0.471 32.188 31.700 0.027 0.000 0.780 200 S N -0.673 115.052 115.700 0.041 0.000 2.527 200 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 200 S C 1.416 176.045 174.600 0.049 0.000 0.985 200 S CA 0.436 58.659 58.200 0.038 0.000 0.921 200 S CB -0.323 62.895 63.200 0.030 0.000 0.772 200 S HN 0.172 nan 8.310 nan 0.000 0.529 201 L N 1.335 122.606 121.223 0.080 0.000 3.168 201 L HA 0.304 4.644 4.340 -0.000 0.000 0.277 201 L C -0.491 176.503 176.870 0.207 0.000 1.245 201 L CA 0.022 54.943 54.840 0.135 0.000 1.035 201 L CB 0.723 42.873 42.059 0.150 0.000 1.399 201 L HN 0.036 nan 8.230 nan 0.000 0.580 202 T N -0.040 114.609 114.554 0.158 0.000 2.881 202 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 202 T C -0.193 174.598 174.700 0.151 0.000 1.000 202 T CA -0.328 61.886 62.100 0.189 0.000 0.978 202 T CB 2.898 71.834 68.868 0.113 0.000 0.997 202 T HN -0.289 nan 8.240 nan 0.000 0.443 203 V N 6.954 126.998 119.914 0.216 0.000 2.368 203 V HA 0.334 4.454 4.120 -0.000 0.000 0.266 203 V C -1.853 174.291 176.094 0.083 0.000 1.045 203 V CA -1.586 60.787 62.300 0.122 0.000 0.899 203 V CB 0.598 32.511 31.823 0.149 0.000 1.006 203 V HN 0.667 nan 8.190 nan 0.000 0.470 204 P HA 0.292 nan 4.420 nan 0.000 0.281 204 P C -0.552 176.735 177.300 -0.021 0.000 1.264 204 P CA -0.933 62.178 63.100 0.020 0.000 0.824 204 P CB 1.008 32.717 31.700 0.015 0.000 1.092 205 K N 0.468 120.865 120.400 -0.006 0.000 2.569 205 K HA 0.087 4.406 4.320 -0.000 0.000 0.280 205 K C 1.277 177.790 176.600 -0.145 0.000 0.984 205 K CA 1.682 57.955 56.287 -0.023 0.000 1.064 205 K CB -0.775 31.765 32.500 0.066 0.000 0.866 205 K HN 0.918 nan 8.250 nan 0.000 0.492 206 G N 2.096 110.619 108.800 -0.461 0.000 2.234 206 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 206 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 206 G C 0.211 174.732 174.900 -0.633 0.000 0.997 206 G CA -0.038 44.624 45.100 -0.731 0.000 0.623 206 G HN 0.532 nan 8.290 nan 0.000 0.514 210 P HA 0.281 nan 4.420 nan 0.000 0.279 210 P C -0.797 176.405 177.300 -0.163 0.000 1.239 210 P CA -0.139 62.891 63.100 -0.116 0.000 0.789 210 P CB 1.919 33.569 31.700 -0.085 0.000 0.933 211 c N 2.334 120.829 118.600 -0.174 0.000 2.994 211 c HA 0.809 5.379 4.570 -0.000 0.000 0.305 211 c C 0.065 174.057 174.090 -0.164 0.000 1.251 211 c CA -0.214 55.976 56.329 -0.232 0.000 1.478 211 c CB 1.825 44.111 42.510 -0.372 0.000 1.922 211 c HN 0.735 nan 8.230 nan 0.000 0.472 212 G N 2.032 110.731 108.800 -0.168 0.000 2.557 212 G HA2 0.574 4.534 3.960 -0.000 0.000 0.310 212 G HA3 0.574 4.534 3.960 -0.000 0.000 0.310 212 G C -0.204 174.663 174.900 -0.056 0.000 1.328 212 G CA -0.075 44.965 45.100 -0.100 0.000 0.945 212 G HN 1.008 nan 8.290 nan 0.000 0.494 213 T N 0.466 115.035 114.554 0.024 0.000 2.916 213 T HA 0.403 4.753 4.350 -0.000 0.000 0.303 213 T C 1.490 176.276 174.700 0.143 0.000 1.025 213 T CA 0.259 62.433 62.100 0.123 0.000 1.142 213 T CB 1.813 70.765 68.868 0.141 0.000 0.947 213 T HN 0.526 nan 8.240 nan 0.000 0.544 214 G N 2.520 111.478 108.800 0.264 0.000 2.473 214 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 214 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 214 G C 0.765 175.789 174.900 0.206 0.000 1.211 214 G CA 0.291 45.584 45.100 0.321 0.000 0.813 214 G HN 1.061 nan 8.290 nan 0.000 0.541 215 T N 0.172 114.841 114.554 0.191 0.000 2.888 215 T HA 0.316 4.666 4.350 -0.000 0.000 0.301 215 T C 0.256 175.008 174.700 0.087 0.000 1.001 215 T CA -0.426 61.743 62.100 0.116 0.000 1.147 215 T CB 1.836 70.759 68.868 0.093 0.000 0.931 215 T HN 0.405 nan 8.240 nan 0.000 0.541 216 E N 1.621 121.862 120.200 0.068 0.000 2.468 216 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 216 E C -0.558 176.055 176.600 0.022 0.000 1.192 216 E CA -0.386 56.036 56.400 0.037 0.000 1.016 216 E CB 0.335 30.096 29.700 0.102 0.000 0.980 216 E HN 0.705 nan 8.360 nan 0.000 0.467 217 L N 1.980 123.186 121.223 -0.028 0.000 2.422 217 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 217 L C -1.838 175.054 176.870 0.035 0.000 0.984 217 L CA -0.710 54.122 54.840 -0.013 0.000 0.819 217 L CB 2.160 44.190 42.059 -0.048 0.000 1.330 217 L HN 0.550 nan 8.230 nan 0.000 0.410 218 D N 2.239 122.681 120.400 0.070 0.000 2.591 218 D HA 0.123 4.763 4.640 -0.000 0.000 0.222 218 D C 0.362 176.707 176.300 0.075 0.000 1.360 218 D CA 0.081 54.156 54.000 0.125 0.000 0.967 218 D CB 1.961 42.857 40.800 0.160 0.000 1.456 218 D HN 0.696 nan 8.370 nan 0.000 0.588 219 T N 0.257 114.853 114.554 0.071 0.000 3.284 219 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 219 T C 1.380 176.110 174.700 0.050 0.000 1.144 219 T CA 0.701 62.830 62.100 0.048 0.000 1.021 219 T CB -0.266 68.629 68.868 0.045 0.000 0.984 219 T HN 0.256 nan 8.240 nan 0.000 0.545 220 T N 1.632 116.223 114.554 0.061 0.000 2.746 220 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 220 T C 0.688 175.398 174.700 0.016 0.000 1.039 220 T CA 0.779 62.903 62.100 0.040 0.000 1.142 220 T CB -0.109 68.782 68.868 0.038 0.000 0.866 220 T HN 0.362 nan 8.240 nan 0.000 0.444 221 V N 2.793 122.717 119.914 0.017 0.000 2.487 221 V HA 0.368 4.487 4.120 -0.000 0.000 0.298 221 V C -2.412 173.684 176.094 0.004 0.000 1.028 221 V CA -2.244 60.060 62.300 0.006 0.000 0.860 221 V CB 1.685 33.511 31.823 0.005 0.000 0.991 221 V HN 0.113 nan 8.190 nan 0.000 0.427 222 P HA 0.512 nan 4.420 nan 0.000 0.269 222 P C 0.267 177.561 177.300 -0.010 0.000 1.209 222 P CA 0.398 63.496 63.100 -0.005 0.000 0.776 222 P CB 0.926 32.624 31.700 -0.004 0.000 0.876 223 G N 1.039 109.827 108.800 -0.020 0.000 2.529 223 G HA2 0.383 4.343 3.960 -0.000 0.000 0.238 223 G HA3 0.383 4.343 3.960 -0.000 0.000 0.238 223 G C -1.669 173.203 174.900 -0.047 0.000 1.207 223 G CA -0.466 44.620 45.100 -0.025 0.000 0.928 223 G HN 0.440 nan 8.290 nan 0.000 0.495 224 Q N -1.118 118.655 119.800 -0.045 0.000 2.359 224 Q HA 0.736 5.076 4.340 -0.000 0.000 0.275 224 Q C -0.500 175.461 176.000 -0.066 0.000 1.082 224 Q CA -0.745 55.020 55.803 -0.064 0.000 0.849 224 Q CB 2.799 31.516 28.738 -0.034 0.000 1.377 224 Q HN 0.745 nan 8.270 nan 0.000 0.452 225 V N -1.414 118.443 119.914 -0.096 0.000 3.078 225 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 225 V C -0.785 175.391 176.094 0.135 0.000 1.138 225 V CA -1.005 61.271 62.300 -0.039 0.000 1.007 225 V CB 1.798 33.477 31.823 -0.239 0.000 1.045 225 V HN 0.854 nan 8.190 nan 0.000 0.432 226 S N 0.558 116.446 115.700 0.313 0.000 2.599 226 S HA 0.945 5.415 4.470 -0.000 0.000 0.294 226 S C -0.412 174.553 174.600 0.609 0.000 1.094 226 S CA -0.252 58.260 58.200 0.520 0.000 0.931 226 S CB 1.699 65.115 63.200 0.360 0.000 1.093 226 S HN 2.321 nan 8.310 nan 0.000 0.488 227 c N 0.503 119.382 118.600 0.465 0.000 3.288 227 c HA 0.886 5.456 4.570 -0.000 0.000 0.318 227 c C -0.890 173.126 174.090 -0.124 0.000 1.356 227 c CA -0.893 55.496 56.329 0.099 0.000 1.359 227 c CB 0.894 43.285 42.510 -0.197 0.000 1.688 227 c HN 1.277 nan 8.230 nan 0.000 0.467 228 R N 1.508 121.750 120.500 -0.430 0.000 2.437 228 R HA 0.672 5.012 4.340 -0.000 0.000 0.310 228 R C -0.905 175.131 176.300 -0.441 0.000 0.955 228 R CA -0.394 55.283 56.100 -0.705 0.000 0.851 228 R CB 1.509 31.096 30.300 -1.188 0.000 1.161 228 R HN 0.830 nan 8.270 nan 0.000 0.446 229 V N 3.947 123.645 119.914 -0.359 0.000 2.584 229 V HA -0.089 4.031 4.120 -0.000 0.000 0.303 229 V C 1.131 177.083 176.094 -0.236 0.000 1.035 229 V CA 0.792 62.934 62.300 -0.264 0.000 1.172 229 V CB 1.305 33.004 31.823 -0.208 0.000 0.896 229 V HN 0.966 nan 8.190 nan 0.000 0.486 230 S N 2.351 117.935 115.700 -0.193 0.000 2.458 230 S HA 0.071 4.541 4.470 -0.000 0.000 0.223 230 S C 0.517 175.045 174.600 -0.120 0.000 1.019 230 S CA 0.487 58.594 58.200 -0.155 0.000 0.937 230 S CB 0.078 63.200 63.200 -0.130 0.000 0.788 230 S HN 0.827 nan 8.310 nan 0.000 0.511 231 Q N 0.865 120.597 119.800 -0.113 0.000 2.482 231 Q HA 0.296 4.636 4.340 -0.000 0.000 0.286 231 Q C -2.026 173.919 176.000 -0.092 0.000 1.007 231 Q CA -0.727 55.027 55.803 -0.082 0.000 0.801 231 Q CB 1.199 29.905 28.738 -0.053 0.000 1.455 231 Q HN 0.022 nan 8.270 nan 0.000 0.398 232 D N 0.620 120.972 120.400 -0.080 0.000 2.423 232 D HA 0.246 4.886 4.640 -0.000 0.000 0.238 232 D C -0.515 175.717 176.300 -0.112 0.000 1.142 232 D CA 0.313 54.220 54.000 -0.154 0.000 0.884 232 D CB 0.915 41.584 40.800 -0.218 0.000 1.199 232 D HN 0.251 nan 8.370 nan 0.000 0.438 233 V N 2.505 122.291 119.914 -0.214 0.000 2.487 233 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 233 V C -0.559 175.382 176.094 -0.255 0.000 1.028 233 V CA -0.770 61.456 62.300 -0.123 0.000 0.860 233 V CB 0.855 32.615 31.823 -0.104 0.000 0.991 233 V HN 0.390 nan 8.190 nan 0.000 0.427 234 Y N 1.701 121.926 120.300 -0.125 0.000 2.392 234 Y HA 0.462 5.012 4.550 -0.000 0.000 0.323 234 Y C 1.402 177.236 175.900 -0.109 0.000 1.291 234 Y CA -0.234 57.788 58.100 -0.129 0.000 1.345 234 Y CB 1.240 39.638 38.460 -0.103 0.000 1.320 234 Y HN 0.753 nan 8.280 nan 0.000 0.518 235 S N 0.275 116.012 115.700 0.061 0.000 2.612 235 S HA 0.142 4.612 4.470 -0.000 0.000 0.253 235 S C 1.372 175.997 174.600 0.042 0.000 1.346 235 S CA -0.313 57.903 58.200 0.027 0.000 0.976 235 S CB 0.434 63.648 63.200 0.024 0.000 0.949 235 S HN 0.869 nan 8.310 nan 0.000 0.584 236 A N 1.051 123.893 122.820 0.035 0.000 1.948 236 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 236 A C 1.604 179.197 177.584 0.015 0.000 1.177 236 A CA 1.996 54.048 52.037 0.024 0.000 0.636 236 A CB -1.246 17.771 19.000 0.028 0.000 0.815 236 A HN 0.967 nan 8.150 nan 0.000 0.449 237 D N -3.208 117.202 120.400 0.017 0.000 2.349 237 D HA 0.332 4.972 4.640 -0.000 0.000 0.214 237 D C 1.150 177.444 176.300 -0.010 0.000 1.063 237 D CA 0.883 54.885 54.000 0.003 0.000 0.847 237 D CB -0.422 40.380 40.800 0.004 0.000 0.933 237 D HN 0.819 nan 8.370 nan 0.000 0.513 238 G N 0.345 109.149 108.800 0.006 0.000 2.176 238 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 238 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 238 G C 0.872 175.740 174.900 -0.053 0.000 0.979 238 G CA 0.474 45.550 45.100 -0.041 0.000 0.641 238 G HN 0.410 nan 8.290 nan 0.000 0.530 239 L N -0.494 120.747 121.223 0.029 0.000 2.298 239 L HA 0.316 4.656 4.340 -0.000 0.000 0.209 239 L C 0.791 177.739 176.870 0.130 0.000 1.084 239 L CA 0.534 55.394 54.840 0.032 0.000 0.816 239 L CB 0.245 42.310 42.059 0.009 0.000 0.967 239 L HN 0.130 nan 8.230 nan 0.000 0.460 240 V N 0.382 120.390 119.914 0.157 0.000 2.495 240 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 240 V C 0.116 176.162 176.094 -0.081 0.000 1.031 240 V CA -0.797 61.535 62.300 0.053 0.000 0.871 240 V CB 1.989 33.785 31.823 -0.045 0.000 0.988 240 V HN 0.155 nan 8.190 nan 0.000 0.432 241 R N 3.160 123.424 120.500 -0.394 0.000 2.370 241 R HA 0.360 4.699 4.340 -0.000 0.000 0.309 241 R C 0.088 175.992 176.300 -0.660 0.000 1.059 241 R CA 0.145 55.697 56.100 -0.912 0.000 0.981 241 R CB 0.362 30.179 30.300 -0.805 0.000 0.972 241 R HN 0.776 nan 8.270 nan 0.000 0.437 242 L N 4.528 125.363 121.223 -0.646 0.000 2.600 242 L HA 0.271 4.611 4.340 -0.000 0.000 0.213 242 L C 0.348 176.806 176.870 -0.687 0.000 1.045 242 L CA 0.034 54.420 54.840 -0.756 0.000 0.863 242 L CB 0.392 41.927 42.059 -0.873 0.000 1.189 242 L HN 0.558 nan 8.230 nan 0.000 0.484 243 I N 1.093 121.383 120.570 -0.466 0.000 2.307 243 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 243 I C -0.932 175.043 176.117 -0.236 0.000 1.021 243 I CA -0.440 60.713 61.300 -0.246 0.000 1.224 243 I CB 1.106 39.033 38.000 -0.122 0.000 1.376 243 I HN -0.018 nan 8.210 nan 0.000 0.470 244 D N 6.847 127.138 120.400 -0.182 0.000 2.308 244 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 244 D C 0.205 176.414 176.300 -0.152 0.000 1.127 244 D CA -0.332 53.559 54.000 -0.181 0.000 0.876 244 D CB 1.029 41.748 40.800 -0.135 0.000 1.176 244 D HN 0.323 nan 8.370 nan 0.000 0.446 245 K N 1.038 121.342 120.400 -0.158 0.000 2.543 245 K HA 0.079 4.399 4.320 -0.000 0.000 0.279 245 K C 1.018 177.526 176.600 -0.153 0.000 1.001 245 K CA 1.033 57.231 56.287 -0.149 0.000 1.088 245 K CB 0.049 32.475 32.500 -0.124 0.000 0.863 245 K HN 0.643 nan 8.250 nan 0.000 0.488 246 G N 2.095 110.773 108.800 -0.203 0.000 2.213 246 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 246 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 246 G C -0.108 174.621 174.900 -0.284 0.000 0.992 246 G CA 0.123 45.076 45.100 -0.244 0.000 0.632 246 G HN 0.653 nan 8.290 nan 0.000 0.511 247 S N 0.122 115.703 115.700 -0.198 0.000 2.568 247 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 247 S C -0.040 174.452 174.600 -0.179 0.000 1.338 247 S CA 0.044 58.177 58.200 -0.113 0.000 1.045 247 S CB 0.544 63.719 63.200 -0.041 0.000 0.873 247 S HN 0.334 nan 8.310 nan 0.000 0.516 248 W N 1.417 122.713 121.300 -0.008 0.000 2.376 248 W HA 0.533 5.193 4.660 -0.000 0.000 0.322 248 W C -0.715 175.808 176.519 0.006 0.000 1.160 248 W CA -0.609 56.735 57.345 -0.002 0.000 1.218 248 W CB 0.926 30.398 29.460 0.020 0.000 1.205 248 W HN 0.284 nan 8.180 nan 0.000 0.559 249 V N 3.414 123.510 119.914 0.303 0.000 2.540 249 V HA 0.317 4.436 4.120 -0.000 0.000 0.302 249 V C -0.300 176.045 176.094 0.419 0.000 1.035 249 V CA -1.032 61.407 62.300 0.231 0.000 0.873 249 V CB 1.549 33.339 31.823 -0.055 0.000 0.992 249 V HN 0.550 nan 8.190 nan 0.000 0.428 250 D N 2.782 123.410 120.400 0.380 0.000 2.362 250 D HA 0.717 5.357 4.640 -0.000 0.000 0.247 250 D C -0.145 176.347 176.300 0.319 0.000 1.050 250 D CA -0.304 53.895 54.000 0.332 0.000 0.839 250 D CB 2.936 43.837 40.800 0.167 0.000 1.283 250 D HN 0.712 nan 8.370 nan 0.000 0.477 251 G N 0.910 109.788 108.800 0.130 0.000 2.870 251 G HA2 0.576 4.536 3.960 -0.000 0.000 0.299 251 G HA3 0.576 4.536 3.960 -0.000 0.000 0.299 251 G C -1.632 173.116 174.900 -0.254 0.000 1.324 251 G CA -0.865 44.132 45.100 -0.172 0.000 0.808 251 G HN 0.691 nan 8.290 nan 0.000 0.535 252 Q N -1.158 118.444 119.800 -0.331 0.000 2.377 252 Q HA 0.655 4.995 4.340 -0.000 0.000 0.279 252 Q C -1.742 174.115 176.000 -0.238 0.000 1.049 252 Q CA -0.901 54.776 55.803 -0.209 0.000 0.825 252 Q CB 2.514 31.192 28.738 -0.100 0.000 1.401 252 Q HN 0.464 nan 8.270 nan 0.000 0.404 253 I N 2.150 122.625 120.570 -0.157 0.000 2.420 253 I HA 0.256 4.426 4.170 -0.000 0.000 0.282 253 I C 0.375 176.473 176.117 -0.031 0.000 1.019 253 I CA -0.649 60.589 61.300 -0.104 0.000 1.130 253 I CB 1.869 39.803 38.000 -0.109 0.000 1.262 253 I HN 0.939 nan 8.210 nan 0.000 0.454 254 T N 0.271 114.835 114.554 0.016 0.000 3.054 254 T HA 0.396 4.746 4.350 -0.000 0.000 0.255 254 T C 0.587 175.299 174.700 0.020 0.000 1.035 254 T CA -0.212 61.897 62.100 0.016 0.000 0.941 254 T CB 0.508 69.388 68.868 0.020 0.000 1.026 254 T HN 0.613 nan 8.240 nan 0.000 0.533 255 G N -0.681 108.139 108.800 0.034 0.000 2.949 255 G HA2 0.718 4.678 3.960 -0.000 0.000 0.285 255 G HA3 0.718 4.678 3.960 -0.000 0.000 0.285 255 G C -0.407 174.510 174.900 0.027 0.000 1.395 255 G CA -0.430 44.684 45.100 0.023 0.000 0.901 255 G HN 0.420 nan 8.290 nan 0.000 0.519 256 G N -1.361 107.453 108.800 0.022 0.000 3.119 256 G HA2 0.702 4.662 3.960 -0.000 0.000 0.206 256 G HA3 0.702 4.662 3.960 -0.000 0.000 0.206 256 G C -0.419 174.500 174.900 0.031 0.000 1.313 256 G CA -0.469 44.648 45.100 0.028 0.000 1.010 256 G HN 1.160 nan 8.290 nan 0.000 0.578 257 I N -3.021 117.568 120.570 0.032 0.000 3.023 257 I HA 0.853 5.023 4.170 -0.000 0.000 0.312 257 I C -0.765 175.365 176.117 0.022 0.000 1.056 257 I CA -1.151 60.167 61.300 0.031 0.000 1.033 257 I CB 2.390 40.412 38.000 0.036 0.000 1.233 257 I HN 0.232 nan 8.210 nan 0.000 0.462 258 K N 1.074 121.484 120.400 0.018 0.000 2.340 258 K HA 0.363 4.683 4.320 -0.000 0.000 0.244 258 K C -1.200 175.408 176.600 0.014 0.000 0.973 258 K CA -0.752 55.541 56.287 0.011 0.000 0.828 258 K CB 1.258 33.763 32.500 0.009 0.000 1.226 258 K HN 0.541 nan 8.250 nan 0.000 0.437 259 D N 0.477 120.883 120.400 0.011 0.000 2.472 259 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 259 D C 1.052 177.369 176.300 0.028 0.000 1.141 259 D CA 1.698 55.711 54.000 0.022 0.000 0.875 259 D CB 0.955 41.776 40.800 0.035 0.000 1.192 259 D HN 0.771 nan 8.370 nan 0.000 0.450 260 G N 1.928 110.746 108.800 0.030 0.000 2.176 260 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 260 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 260 G C 0.131 175.046 174.900 0.025 0.000 0.979 260 G CA -0.029 45.088 45.100 0.028 0.000 0.641 260 G HN 0.533 nan 8.290 nan 0.000 0.530 261 Q N -0.847 118.967 119.800 0.025 0.000 2.342 261 Q HA 0.727 5.067 4.340 -0.000 0.000 0.267 261 Q C 0.260 176.276 176.000 0.028 0.000 1.038 261 Q CA -0.165 55.654 55.803 0.026 0.000 0.832 261 Q CB 2.154 30.908 28.738 0.027 0.000 1.323 261 Q HN 0.700 nan 8.270 nan 0.000 0.448 262 A N 2.538 125.376 122.820 0.029 0.000 2.610 262 A HA 0.319 4.639 4.320 -0.000 0.000 0.291 262 A C -0.231 177.371 177.584 0.030 0.000 1.116 262 A CA -0.248 51.807 52.037 0.030 0.000 0.963 262 A CB 0.195 19.212 19.000 0.028 0.000 1.220 262 A HN 0.736 nan 8.150 nan 0.000 0.530 263 R N -2.236 118.284 120.500 0.033 0.000 2.663 263 R HA 0.756 5.096 4.340 -0.000 0.000 0.267 263 R C -1.992 174.335 176.300 0.045 0.000 1.038 263 R CA -0.629 55.492 56.100 0.035 0.000 0.886 263 R CB 1.521 31.842 30.300 0.035 0.000 1.249 263 R HN 0.205 nan 8.270 nan 0.000 0.463 264 V N 2.509 122.449 119.914 0.043 0.000 2.789 264 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 264 V C -1.093 175.044 176.094 0.071 0.000 1.073 264 V CA -1.010 61.327 62.300 0.061 0.000 0.921 264 V CB 1.854 33.700 31.823 0.038 0.000 1.009 264 V HN 0.704 nan 8.190 nan 0.000 0.426 265 F N 6.349 126.284 119.950 -0.026 0.000 2.538 265 F HA 0.555 5.082 4.527 -0.000 0.000 0.371 265 F C -0.279 175.477 175.800 -0.074 0.000 1.087 265 F CA 0.395 58.375 58.000 -0.035 0.000 1.250 265 F CB 0.837 39.817 39.000 -0.034 0.000 1.110 265 F HN 0.296 nan 8.300 nan 0.000 0.570 266 V N 7.829 127.226 119.914 -0.861 0.000 2.577 266 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 266 V C -1.052 174.438 176.094 -1.005 0.000 1.042 266 V CA -0.926 60.916 62.300 -0.765 0.000 0.872 266 V CB 1.564 33.040 31.823 -0.578 0.000 0.998 266 V HN 0.686 nan 8.190 nan 0.000 0.423 267 L N 5.318 126.104 121.223 -0.727 0.000 2.264 267 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 267 L C -1.011 175.649 176.870 -0.351 0.000 1.039 267 L CA -0.281 54.310 54.840 -0.414 0.000 0.829 267 L CB 0.503 42.520 42.059 -0.071 0.000 1.211 267 L HN 0.645 nan 8.230 nan 0.000 0.427 268 W N 4.829 126.084 121.300 -0.075 0.000 2.335 268 W HA 0.311 4.971 4.660 -0.000 0.000 0.306 268 W C 1.169 177.694 176.519 0.010 0.000 1.216 268 W CA -0.203 57.130 57.345 -0.019 0.000 1.237 268 W CB 1.193 30.648 29.460 -0.010 0.000 1.243 268 W HN 0.675 nan 8.180 nan 0.000 0.493 269 E N 2.310 122.664 120.200 0.258 0.000 2.052 269 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 269 E C 0.390 177.080 176.600 0.150 0.000 0.958 269 E CA 0.262 56.756 56.400 0.156 0.000 0.835 269 E CB 0.287 30.047 29.700 0.099 0.000 0.811 269 E HN 0.356 nan 8.360 nan 0.000 0.462 270 R N 0.630 121.226 120.500 0.160 0.000 2.686 270 R HA 0.436 4.775 4.340 -0.000 0.000 0.286 270 R C -1.187 175.195 176.300 0.137 0.000 0.969 270 R CA -0.517 55.654 56.100 0.119 0.000 0.898 270 R CB 1.209 31.562 30.300 0.089 0.000 1.183 270 R HN 0.101 nan 8.270 nan 0.000 0.456 271 I N 3.447 124.083 120.570 0.110 0.000 2.385 271 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 271 I C 0.058 176.247 176.117 0.120 0.000 0.988 271 I CA -0.671 60.696 61.300 0.112 0.000 1.265 271 I CB 1.639 39.702 38.000 0.105 0.000 1.388 271 I HN 0.467 nan 8.210 nan 0.000 0.480 272 R N 5.127 125.713 120.500 0.143 0.000 2.476 272 R HA 0.266 4.606 4.340 -0.000 0.000 0.305 272 R C -0.918 175.470 176.300 0.146 0.000 0.965 272 R CA -0.667 55.517 56.100 0.140 0.000 0.867 272 R CB 1.230 31.619 30.300 0.148 0.000 1.176 272 R HN 0.613 nan 8.270 nan 0.000 0.447 273 N N 3.287 122.060 118.700 0.122 0.000 2.414 273 N HA -0.020 4.720 4.740 -0.000 0.000 0.256 273 N C -0.180 175.395 175.510 0.108 0.000 1.029 273 N CA -0.163 52.950 53.050 0.105 0.000 0.948 273 N CB 1.437 39.992 38.487 0.114 0.000 1.102 273 N HN 0.682 nan 8.380 nan 0.000 0.496 274 D N 2.689 123.162 120.400 0.122 0.000 2.355 274 D HA -0.091 4.548 4.640 -0.000 0.000 0.218 274 D C 0.888 177.238 176.300 0.085 0.000 1.004 274 D CA 0.933 55.008 54.000 0.126 0.000 0.880 274 D CB 0.131 41.050 40.800 0.198 0.000 0.911 274 D HN 0.567 nan 8.370 nan 0.000 0.528 275 Q N -0.613 119.226 119.800 0.066 0.000 2.163 275 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 275 Q C 0.904 176.937 176.000 0.055 0.000 0.954 275 Q CA 1.195 57.028 55.803 0.050 0.000 0.851 275 Q CB 0.288 29.046 28.738 0.033 0.000 0.928 275 Q HN 0.221 nan 8.270 nan 0.000 0.459 276 D N -2.024 118.417 120.400 0.069 0.000 2.469 276 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 276 D C 0.929 177.268 176.300 0.064 0.000 1.087 276 D CA 1.013 55.061 54.000 0.080 0.000 0.876 276 D CB 0.905 41.779 40.800 0.124 0.000 1.160 276 D HN 0.268 nan 8.370 nan 0.000 0.497 277 G N 0.316 109.155 108.800 0.064 0.000 2.176 277 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 277 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 277 G C 0.517 175.441 174.900 0.041 0.000 0.979 277 G CA 0.606 45.735 45.100 0.048 0.000 0.641 277 G HN 0.337 nan 8.290 nan 0.000 0.530 278 T N 1.841 116.430 114.554 0.059 0.000 2.902 278 T HA 0.482 4.831 4.350 -0.000 0.000 0.301 278 T C 0.674 175.417 174.700 0.072 0.000 1.012 278 T CA 1.006 63.135 62.100 0.049 0.000 1.151 278 T CB 0.751 69.687 68.868 0.114 0.000 0.946 278 T HN 0.991 nan 8.240 nan 0.000 0.542 279 I N 0.224 120.809 120.570 0.025 0.000 2.647 279 I HA 0.883 5.053 4.170 -0.000 0.000 0.295 279 I C -0.910 175.185 176.117 -0.035 0.000 1.078 279 I CA -1.334 59.980 61.300 0.023 0.000 1.048 279 I CB 2.132 40.140 38.000 0.013 0.000 1.239 279 I HN 0.373 nan 8.210 nan 0.000 0.421 280 V N 4.141 124.041 119.914 -0.024 0.000 2.777 280 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 280 V C -1.199 174.881 176.094 -0.025 0.000 1.112 280 V CA -0.440 61.803 62.300 -0.096 0.000 0.917 280 V CB 2.327 33.999 31.823 -0.252 0.000 1.018 280 V HN 0.815 nan 8.190 nan 0.000 0.426 281 N N 5.770 124.453 118.700 -0.028 0.000 2.415 281 N HA 0.274 5.014 4.740 -0.000 0.000 0.250 281 N C 1.072 176.596 175.510 0.023 0.000 1.127 281 N CA 0.073 53.131 53.050 0.013 0.000 0.945 281 N CB 1.087 39.579 38.487 0.008 0.000 1.196 281 N HN 0.831 nan 8.380 nan 0.000 0.499 282 I N -1.758 118.848 120.570 0.059 0.000 2.876 282 I HA 0.044 4.214 4.170 -0.000 0.000 0.264 282 I C -0.505 175.670 176.117 0.097 0.000 1.204 282 I CA 0.113 61.458 61.300 0.074 0.000 1.485 282 I CB -0.080 37.976 38.000 0.093 0.000 1.103 282 I HN 0.040 nan 8.210 nan 0.000 0.446 283 D N 2.985 123.449 120.400 0.107 0.000 2.894 283 D HA -0.157 4.482 4.640 -0.000 0.000 0.216 283 D C -0.264 176.120 176.300 0.140 0.000 1.245 283 D CA 0.884 54.952 54.000 0.114 0.000 0.728 283 D CB -0.743 40.109 40.800 0.087 0.000 0.924 283 D HN 0.473 nan 8.370 nan 0.000 0.395 284 S N -0.631 115.174 115.700 0.174 0.000 2.599 284 S HA 0.792 5.262 4.470 -0.000 0.000 0.287 284 S C -0.072 174.646 174.600 0.197 0.000 1.105 284 S CA -0.492 57.827 58.200 0.199 0.000 0.899 284 S CB 2.233 65.557 63.200 0.206 0.000 1.100 284 S HN 0.420 nan 8.310 nan 0.000 0.482 285 A N 1.225 124.146 122.820 0.169 0.000 2.331 285 A HA 0.706 5.026 4.320 -0.000 0.000 0.283 285 A C 0.661 178.352 177.584 0.178 0.000 1.142 285 A CA -0.267 51.779 52.037 0.014 0.000 0.812 285 A CB -0.090 18.923 19.000 0.023 0.000 1.074 285 A HN 0.891 nan 8.150 nan 0.000 0.497 286 G N 0.578 109.476 108.800 0.164 0.000 2.539 286 G HA2 0.515 4.475 3.960 -0.000 0.000 0.258 286 G HA3 0.515 4.475 3.960 -0.000 0.000 0.258 286 G C 0.194 175.195 174.900 0.169 0.000 1.202 286 G CA 0.551 45.876 45.100 0.375 0.000 0.851 286 G HN 1.372 nan 8.290 nan 0.000 0.556 287 T N -1.545 113.111 114.554 0.171 0.000 2.812 287 T HA 0.425 4.775 4.350 -0.000 0.000 0.294 287 T C 0.070 174.824 174.700 0.091 0.000 1.159 287 T CA -1.037 61.130 62.100 0.112 0.000 1.008 287 T CB 1.232 70.176 68.868 0.125 0.000 1.289 287 T HN 0.381 nan 8.240 nan 0.000 0.514 288 N N 0.743 119.484 118.700 0.067 0.000 2.206 288 N HA 0.030 4.770 4.740 -0.000 0.000 0.226 288 N C 1.505 177.040 175.510 0.043 0.000 1.272 288 N CA 0.447 53.526 53.050 0.049 0.000 0.863 288 N CB 0.065 38.580 38.487 0.047 0.000 1.092 288 N HN 0.663 nan 8.380 nan 0.000 0.440 289 S N 0.267 115.982 115.700 0.026 0.000 2.419 289 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 289 S C 1.563 176.178 174.600 0.025 0.000 1.019 289 S CA 0.794 59.003 58.200 0.016 0.000 0.982 289 S CB -0.041 63.162 63.200 0.006 0.000 0.789 289 S HN 0.428 nan 8.310 nan 0.000 0.490 290 L N 0.221 121.464 121.223 0.034 0.000 2.628 290 L HA 0.286 4.626 4.340 -0.000 0.000 0.229 290 L C 1.628 178.536 176.870 0.064 0.000 1.137 290 L CA 0.310 55.174 54.840 0.040 0.000 0.909 290 L CB -0.015 42.063 42.059 0.032 0.000 1.137 290 L HN 0.480 nan 8.230 nan 0.000 0.470 291 G N -0.135 108.715 108.800 0.083 0.000 2.175 291 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 291 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 291 G C 0.438 175.400 174.900 0.103 0.000 0.982 291 G CA 0.329 45.510 45.100 0.136 0.000 0.641 291 G HN 0.450 nan 8.290 nan 0.000 0.527 292 S N 0.181 115.919 115.700 0.063 0.000 2.603 292 S HA 0.740 5.210 4.470 -0.000 0.000 0.268 292 S C 0.664 175.287 174.600 0.038 0.000 1.317 292 S CA 0.582 58.804 58.200 0.036 0.000 1.012 292 S CB 1.778 64.996 63.200 0.031 0.000 0.926 292 S HN 1.924 nan 8.310 nan 0.000 0.539 293 A N 1.537 124.371 122.820 0.024 0.000 2.409 293 A HA 0.656 4.976 4.320 -0.000 0.000 0.262 293 A C 1.068 178.686 177.584 0.057 0.000 1.113 293 A CA 0.184 52.244 52.037 0.038 0.000 0.790 293 A CB -1.159 17.865 19.000 0.040 0.000 1.046 293 A HN 2.462 nan 8.150 nan 0.000 0.496 294 G N 0.789 109.619 108.800 0.051 0.000 2.690 294 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 294 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 294 G C -0.568 174.355 174.900 0.039 0.000 1.277 294 G CA -0.420 44.702 45.100 0.037 0.000 0.799 294 G HN 1.020 nan 8.290 nan 0.000 0.613 295 I N 2.519 123.105 120.570 0.026 0.000 2.342 295 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 295 I C -1.810 174.322 176.117 0.024 0.000 1.010 295 I CA -1.992 59.331 61.300 0.038 0.000 1.308 295 I CB 1.821 39.848 38.000 0.044 0.000 1.400 295 I HN 0.197 nan 8.210 nan 0.000 0.488 296 P HA 0.203 nan 4.420 nan 0.000 0.271 296 P C -0.099 177.202 177.300 0.002 0.000 1.216 296 P CA -0.056 63.054 63.100 0.017 0.000 0.776 296 P CB 0.998 32.709 31.700 0.019 0.000 0.881 297 G N 1.266 110.070 108.800 0.007 0.000 2.975 297 G HA2 0.430 4.390 3.960 -0.000 0.000 0.291 297 G HA3 0.430 4.390 3.960 -0.000 0.000 0.291 297 G C -1.614 173.309 174.900 0.038 0.000 1.334 297 G CA -0.585 44.514 45.100 -0.002 0.000 0.843 297 G HN 0.404 nan 8.290 nan 0.000 0.548 298 Q N -0.364 119.486 119.800 0.084 0.000 2.271 298 Q HA 0.554 4.893 4.340 -0.000 0.000 0.258 298 Q C -0.791 175.268 176.000 0.099 0.000 0.936 298 Q CA -0.623 55.248 55.803 0.114 0.000 0.909 298 Q CB 2.755 31.615 28.738 0.203 0.000 1.253 298 Q HN 0.242 nan 8.270 nan 0.000 0.440 299 V N 2.281 122.226 119.914 0.051 0.000 2.465 299 V HA 0.137 4.257 4.120 -0.000 0.000 0.279 299 V C -0.307 175.770 176.094 -0.029 0.000 1.045 299 V CA -0.433 61.879 62.300 0.020 0.000 0.938 299 V CB 1.526 33.357 31.823 0.012 0.000 0.986 299 V HN 0.694 nan 8.190 nan 0.000 0.467 300 D N 3.830 124.173 120.400 -0.094 0.000 2.427 300 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 300 D C 0.669 176.736 176.300 -0.388 0.000 1.076 300 D CA -0.336 53.505 54.000 -0.265 0.000 0.849 300 D CB 1.895 42.470 40.800 -0.376 0.000 1.052 300 D HN 0.554 nan 8.370 nan 0.000 0.515 301 A N 3.795 126.481 122.820 -0.223 0.000 2.209 301 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 301 A C 0.553 178.082 177.584 -0.092 0.000 1.158 301 A CA 0.670 52.637 52.037 -0.117 0.000 0.742 301 A CB -0.859 18.131 19.000 -0.016 0.000 0.790 301 A HN 0.906 nan 8.150 nan 0.000 0.472 305 E N 1.581 121.719 120.200 -0.103 0.000 2.118 305 E HA -0.172 4.177 4.350 -0.000 0.000 0.195 305 E C 1.761 178.239 176.600 -0.203 0.000 0.992 305 E CA 1.960 58.208 56.400 -0.254 0.000 0.804 305 E CB -0.346 29.303 29.700 -0.085 0.000 0.741 305 E HN 0.187 nan 8.360 nan 0.000 0.458 306 R N -0.504 119.953 120.500 -0.071 0.000 2.276 306 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 306 R C 0.903 177.240 176.300 0.062 0.000 1.017 306 R CA 0.441 56.523 56.100 -0.030 0.000 1.010 306 R CB 0.197 30.437 30.300 -0.100 0.000 0.900 306 R HN 0.082 nan 8.270 nan 0.000 0.469 307 L N -0.543 120.658 121.223 -0.036 0.000 2.717 307 L HA 0.134 4.474 4.340 -0.000 0.000 0.239 307 L C 2.015 178.742 176.870 -0.239 0.000 1.086 307 L CA 0.777 55.596 54.840 -0.036 0.000 0.897 307 L CB -0.077 42.032 42.059 0.082 0.000 1.214 307 L HN 0.030 nan 8.230 nan 0.000 0.508 308 R N -0.536 119.606 120.500 -0.596 0.000 2.127 308 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 308 R C 1.901 177.963 176.300 -0.396 0.000 1.134 308 R CA 1.560 57.128 56.100 -0.886 0.000 0.975 308 R CB -1.061 28.254 30.300 -1.642 0.000 0.865 308 R HN 0.213 nan 8.270 nan 0.000 0.447 309 G N 1.146 109.782 108.800 -0.272 0.000 2.484 309 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 309 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 309 G C 1.740 176.566 174.900 -0.124 0.000 1.219 309 G CA 1.143 46.154 45.100 -0.149 0.000 0.791 309 G HN 0.485 nan 8.290 nan 0.000 0.550 310 A N 0.537 123.295 122.820 -0.104 0.000 1.917 310 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 310 A C 1.656 179.168 177.584 -0.120 0.000 1.182 310 A CA 0.842 52.825 52.037 -0.090 0.000 0.633 310 A CB -0.474 18.490 19.000 -0.060 0.000 0.819 310 A HN 0.407 nan 8.150 nan 0.000 0.448 314 S N 2.498 118.020 115.700 -0.295 0.000 2.402 314 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 314 S C 1.912 176.385 174.600 -0.212 0.000 1.030 314 S CA 1.234 59.328 58.200 -0.177 0.000 1.003 314 S CB -0.597 62.536 63.200 -0.111 0.000 0.813 314 S HN 0.415 nan 8.310 nan 0.000 0.477 315 L N -0.246 120.761 121.223 -0.361 0.000 2.127 315 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 315 L C 2.421 179.210 176.870 -0.135 0.000 1.089 315 L CA 1.636 56.324 54.840 -0.254 0.000 0.757 315 L CB -0.758 41.151 42.059 -0.251 0.000 0.899 315 L HN 0.343 nan 8.230 nan 0.000 0.434 316 F N 0.197 120.159 119.950 0.020 0.000 2.022 316 F HA -0.206 4.321 4.527 -0.000 0.000 0.293 316 F C 2.995 178.802 175.800 0.012 0.000 1.142 316 F CA 1.022 59.031 58.000 0.015 0.000 1.177 316 F CB -1.786 37.221 39.000 0.012 0.000 0.982 316 F HN 0.132 nan 8.300 nan 0.000 0.473 317 S N 0.368 116.159 115.700 0.152 0.000 2.414 317 S HA -0.338 4.132 4.470 -0.000 0.000 0.241 317 S C 1.694 176.326 174.600 0.052 0.000 1.079 317 S CA 2.190 60.438 58.200 0.080 0.000 1.087 317 S CB -1.037 62.184 63.200 0.035 0.000 0.927 317 S HN 0.407 nan 8.310 nan 0.000 0.456 318 D N 1.675 122.093 120.400 0.030 0.000 2.077 318 D HA -0.026 4.614 4.640 -0.000 0.000 0.196 318 D C 2.402 178.728 176.300 0.044 0.000 0.986 318 D CA 2.236 56.250 54.000 0.024 0.000 0.829 318 D CB -1.063 39.739 40.800 0.004 0.000 0.983 318 D HN 0.786 nan 8.370 nan 0.000 0.453 319 T N -1.230 113.366 114.554 0.068 0.000 3.155 319 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 319 T C 1.845 176.592 174.700 0.078 0.000 1.160 319 T CA 0.460 62.607 62.100 0.079 0.000 1.075 319 T CB -0.293 68.642 68.868 0.112 0.000 0.921 319 T HN 0.105 nan 8.240 nan 0.000 0.533 320 L N 0.965 122.235 121.223 0.079 0.000 2.286 320 L HA 0.091 4.431 4.340 -0.000 0.000 0.203 320 L C 2.963 179.859 176.870 0.043 0.000 1.068 320 L CA 1.140 56.020 54.840 0.067 0.000 0.811 320 L CB -0.973 41.135 42.059 0.082 0.000 0.989 320 L HN 0.337 nan 8.230 nan 0.000 0.467 321 T N -1.249 113.328 114.554 0.038 0.000 3.051 321 T HA 0.160 4.510 4.350 -0.000 0.000 0.269 321 T C 0.725 175.440 174.700 0.025 0.000 1.127 321 T CA 0.660 62.776 62.100 0.026 0.000 1.107 321 T CB -0.207 68.673 68.868 0.021 0.000 0.898 321 T HN 0.273 nan 8.240 nan 0.000 0.517 343 Q N -0.370 119.427 119.800 -0.004 0.000 2.442 343 Q HA 0.143 4.482 4.340 -0.000 0.000 0.228 343 Q C 2.251 178.250 176.000 -0.003 0.000 0.902 343 Q CA 0.334 56.136 55.803 -0.002 0.000 0.933 343 Q CB 0.051 28.790 28.738 0.001 0.000 1.071 343 Q HN 0.450 nan 8.270 nan 0.000 0.562 344 L N 1.948 123.169 121.223 -0.004 0.000 2.023 344 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 344 L C 2.416 179.278 176.870 -0.014 0.000 1.073 344 L CA 2.187 57.023 54.840 -0.007 0.000 0.745 344 L CB -0.955 41.100 42.059 -0.008 0.000 0.900 344 L HN 0.153 nan 8.230 nan 0.000 0.435 345 A N -0.972 121.836 122.820 -0.019 0.000 1.917 345 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 345 A C 2.358 179.928 177.584 -0.023 0.000 1.182 345 A CA 2.345 54.366 52.037 -0.027 0.000 0.633 345 A CB -1.106 17.876 19.000 -0.029 0.000 0.819 345 A HN 0.589 nan 8.150 nan 0.000 0.448 346 S N -0.915 114.776 115.700 -0.015 0.000 2.406 346 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 346 S C 2.207 176.806 174.600 -0.002 0.000 1.020 346 S CA 1.455 59.649 58.200 -0.009 0.000 0.965 346 S CB -0.398 62.798 63.200 -0.006 0.000 0.798 346 S HN 0.875 nan 8.310 nan 0.000 0.488 347 E N 1.601 121.801 120.200 -0.001 0.000 2.106 347 E HA 0.121 4.471 4.350 -0.000 0.000 0.192 347 E C 2.164 178.769 176.600 0.009 0.000 0.984 347 E CA 1.207 57.609 56.400 0.004 0.000 0.806 347 E CB -1.157 28.544 29.700 0.001 0.000 0.750 347 E HN 0.571 nan 8.360 nan 0.000 0.458 348 A N 0.452 123.272 122.820 0.001 0.000 1.859 348 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 348 A C 2.463 180.073 177.584 0.043 0.000 1.198 348 A CA 1.882 53.923 52.037 0.006 0.000 0.629 348 A CB -0.700 18.288 19.000 -0.020 0.000 0.830 348 A HN 0.526 nan 8.150 nan 0.000 0.446 349 L N -0.417 120.817 121.223 0.018 0.000 2.079 349 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 349 L C 2.531 179.470 176.870 0.116 0.000 1.081 349 L CA 2.246 57.113 54.840 0.044 0.000 0.752 349 L CB -0.623 41.429 42.059 -0.012 0.000 0.896 349 L HN 0.462 nan 8.230 nan 0.000 0.433 350 R N -1.492 119.047 120.500 0.064 0.000 2.083 350 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 350 R C 2.573 178.907 176.300 0.057 0.000 1.137 350 R CA 1.791 57.922 56.100 0.053 0.000 0.951 350 R CB -0.463 29.852 30.300 0.026 0.000 0.851 350 R HN 0.434 nan 8.270 nan 0.000 0.434 351 S N -0.703 115.030 115.700 0.055 0.000 2.383 351 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 351 S C 0.753 175.385 174.600 0.052 0.000 1.026 351 S CA 0.479 58.700 58.200 0.034 0.000 0.981 351 S CB -0.336 62.874 63.200 0.017 0.000 0.818 351 S HN 0.367 nan 8.310 nan 0.000 0.472 355 I N 2.947 123.449 120.570 -0.114 0.000 2.378 355 I HA 0.775 4.945 4.170 -0.000 0.000 0.291 355 I C -3.002 173.050 176.117 -0.107 0.000 0.992 355 I CA -2.178 59.054 61.300 -0.112 0.000 1.154 355 I CB 2.083 40.007 38.000 -0.127 0.000 1.315 355 I HN -0.106 nan 8.210 nan 0.000 0.448 356 P HA 0.447 nan 4.420 nan 0.000 0.278 356 P C -2.766 174.571 177.300 0.061 0.000 1.258 356 P CA -1.728 61.359 63.100 -0.022 0.000 0.811 356 P CB 0.341 32.038 31.700 -0.006 0.000 1.063 357 P HA 0.132 nan 4.420 nan 0.000 0.273 357 P C -0.403 176.975 177.300 0.129 0.000 1.250 357 P CA 0.245 63.403 63.100 0.097 0.000 0.793 357 P CB 0.266 31.975 31.700 0.015 0.000 1.011 358 T N -1.908 112.726 114.554 0.134 0.000 2.906 358 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 358 T C -0.834 173.922 174.700 0.094 0.000 1.075 358 T CA -0.851 61.335 62.100 0.143 0.000 1.005 358 T CB 1.235 70.246 68.868 0.238 0.000 1.136 358 T HN 0.279 nan 8.240 nan 0.000 0.498 359 L N 2.101 123.383 121.223 0.098 0.000 2.346 359 L HA 0.786 5.125 4.340 -0.000 0.000 0.274 359 L C -1.340 175.619 176.870 0.149 0.000 1.007 359 L CA -0.917 53.982 54.840 0.097 0.000 0.818 359 L CB 1.698 43.793 42.059 0.059 0.000 1.284 359 L HN 0.870 nan 8.230 nan 0.000 0.424 360 Y N 3.197 123.510 120.300 0.022 0.000 2.524 360 Y HA 0.710 5.259 4.550 -0.000 0.000 0.344 360 Y C -1.607 174.309 175.900 0.027 0.000 1.012 360 Y CA -0.773 57.343 58.100 0.026 0.000 1.068 360 Y CB 1.867 40.342 38.460 0.025 0.000 1.249 360 Y HN 0.689 nan 8.280 nan 0.000 0.468 361 D N 3.709 123.601 120.400 -0.847 0.000 2.890 361 D HA 0.154 4.794 4.640 -0.000 0.000 0.233 361 D C -1.373 174.379 176.300 -0.913 0.000 1.306 361 D CA -0.474 53.060 54.000 -0.777 0.000 0.929 361 D CB 1.504 42.133 40.800 -0.284 0.000 1.512 361 D HN 0.728 nan 8.370 nan 0.000 0.568 362 Q N 2.439 121.751 119.800 -0.814 0.000 2.394 362 Q HA -0.024 4.315 4.340 -0.000 0.000 0.303 362 Q C 0.129 176.057 176.000 -0.120 0.000 1.117 362 Q CA -0.241 55.388 55.803 -0.291 0.000 0.966 362 Q CB 0.459 29.169 28.738 -0.046 0.000 1.275 362 Q HN 0.497 nan 8.270 nan 0.000 0.429 363 Q N 0.969 120.766 119.800 -0.004 0.000 2.395 363 Q HA 0.181 4.520 4.340 -0.000 0.000 0.271 363 Q C 0.591 176.610 176.000 0.032 0.000 1.026 363 Q CA 0.797 56.622 55.803 0.036 0.000 0.900 363 Q CB 0.398 29.178 28.738 0.071 0.000 1.266 363 Q HN 1.138 nan 8.270 nan 0.000 0.430 364 G N 1.699 110.524 108.800 0.042 0.000 2.137 364 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 364 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 364 G C -0.266 174.639 174.900 0.008 0.000 1.002 364 G CA 0.198 45.314 45.100 0.027 0.000 0.702 364 G HN 0.837 nan 8.290 nan 0.000 0.515 365 D N 0.542 120.945 120.400 0.005 0.000 2.362 365 D HA 0.600 5.240 4.640 -0.000 0.000 0.242 365 D C 0.627 176.923 176.300 -0.007 0.000 1.132 365 D CA 0.707 54.704 54.000 -0.005 0.000 0.907 365 D CB 1.011 41.803 40.800 -0.013 0.000 1.195 365 D HN 0.792 nan 8.370 nan 0.000 0.429 366 A N 2.366 125.179 122.820 -0.011 0.000 2.260 366 A HA 0.609 4.929 4.320 -0.000 0.000 0.308 366 A C -0.672 176.905 177.584 -0.012 0.000 1.254 366 A CA -0.442 51.581 52.037 -0.022 0.000 0.874 366 A CB 0.781 19.768 19.000 -0.022 0.000 1.153 366 A HN 0.359 nan 8.150 nan 0.000 0.527 367 V N 1.252 121.153 119.914 -0.023 0.000 3.216 367 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 367 V C -0.112 175.958 176.094 -0.040 0.000 1.286 367 V CA -0.294 62.005 62.300 -0.001 0.000 1.048 367 V CB 2.652 34.500 31.823 0.042 0.000 1.081 367 V HN 1.036 nan 8.190 nan 0.000 0.442 368 S N 0.956 116.648 115.700 -0.014 0.000 2.732 368 S HA 0.845 5.315 4.470 -0.000 0.000 0.293 368 S C -1.598 172.978 174.600 -0.040 0.000 1.159 368 S CA -0.532 57.637 58.200 -0.051 0.000 0.847 368 S CB 1.669 64.864 63.200 -0.008 0.000 1.169 368 S HN 0.493 nan 8.310 nan 0.000 0.501 369 I N 1.930 122.461 120.570 -0.065 0.000 2.533 369 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 369 I C -1.310 174.858 176.117 0.085 0.000 1.056 369 I CA -0.496 60.801 61.300 -0.005 0.000 1.057 369 I CB 1.819 39.711 38.000 -0.179 0.000 1.240 369 I HN 0.560 nan 8.210 nan 0.000 0.423 370 F N 7.235 127.205 119.950 0.033 0.000 2.404 370 F HA 0.443 4.970 4.527 -0.000 0.000 0.358 370 F C 0.061 175.889 175.800 0.046 0.000 1.120 370 F CA -0.546 57.475 58.000 0.036 0.000 1.144 370 F CB 0.820 39.850 39.000 0.050 0.000 1.133 370 F HN 0.099 nan 8.300 nan 0.000 0.495 371 V N 7.898 127.688 119.914 -0.205 0.000 2.485 371 V HA 0.060 4.180 4.120 -0.000 0.000 0.287 371 V C 1.033 177.183 176.094 0.093 0.000 1.022 371 V CA 0.851 63.129 62.300 -0.037 0.000 1.067 371 V CB 0.431 32.201 31.823 -0.089 0.000 0.967 371 V HN 1.006 nan 8.190 nan 0.000 0.479 372 A N 6.280 129.227 122.820 0.212 0.000 2.081 372 A HA 0.195 4.515 4.320 -0.000 0.000 0.214 372 A C 0.933 178.623 177.584 0.176 0.000 1.158 372 A CA 0.434 52.636 52.037 0.275 0.000 0.724 372 A CB 0.106 19.247 19.000 0.235 0.000 0.826 372 A HN 0.864 nan 8.150 nan 0.000 0.463 373 R N -0.605 119.963 120.500 0.113 0.000 2.707 373 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 373 R C -2.113 174.221 176.300 0.057 0.000 1.011 373 R CA -0.942 55.206 56.100 0.080 0.000 0.893 373 R CB 0.607 30.948 30.300 0.068 0.000 1.233 373 R HN -0.093 nan 8.270 nan 0.000 0.464 374 D N 2.492 122.920 120.400 0.047 0.000 2.458 374 D HA 0.127 4.767 4.640 -0.000 0.000 0.243 374 D C -0.224 176.097 176.300 0.034 0.000 1.146 374 D CA 0.392 54.418 54.000 0.043 0.000 0.877 374 D CB 0.838 41.662 40.800 0.040 0.000 1.176 374 D HN 0.316 nan 8.370 nan 0.000 0.461 375 L N 2.562 123.821 121.223 0.060 0.000 2.276 375 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 375 L C 0.291 177.188 176.870 0.046 0.000 1.024 375 L CA -0.794 54.059 54.840 0.020 0.000 0.826 375 L CB 1.232 43.351 42.059 0.101 0.000 1.211 375 L HN 0.148 nan 8.230 nan 0.000 0.422 376 D N 2.820 123.164 120.400 -0.092 0.000 2.373 376 D HA 0.209 4.849 4.640 -0.000 0.000 0.227 376 D C 0.131 176.358 176.300 -0.122 0.000 1.091 376 D CA -0.250 53.740 54.000 -0.016 0.000 0.840 376 D CB 0.921 41.704 40.800 -0.029 0.000 1.060 376 D HN 0.285 nan 8.370 nan 0.000 0.502 377 F N 1.624 121.594 119.950 0.032 0.000 2.765 377 F HA 0.053 4.580 4.527 -0.000 0.000 0.302 377 F C 2.448 178.259 175.800 0.018 0.000 1.111 377 F CA -0.272 57.746 58.000 0.031 0.000 1.359 377 F CB 0.282 39.367 39.000 0.142 0.000 1.097 377 F HN 0.294 nan 8.300 nan 0.000 0.577 378 S N 0.388 116.175 115.700 0.145 0.000 2.400 378 S HA -0.254 4.216 4.470 -0.000 0.000 0.234 378 S C 2.367 176.993 174.600 0.043 0.000 1.049 378 S CA 1.683 59.936 58.200 0.088 0.000 1.039 378 S CB -0.673 62.557 63.200 0.050 0.000 0.856 378 S HN 0.573 nan 8.310 nan 0.000 0.465 379 G N -0.859 107.940 108.800 -0.002 0.000 2.880 379 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 379 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 379 G C 1.040 175.901 174.900 -0.064 0.000 1.157 379 G CA 0.382 45.463 45.100 -0.031 0.000 0.779 379 G HN 0.451 nan 8.290 nan 0.000 0.539 380 V N -1.124 118.732 119.914 -0.096 0.000 3.013 380 V HA 0.338 4.458 4.120 -0.000 0.000 0.238 380 V C 0.078 176.010 176.094 -0.271 0.000 1.161 380 V CA 0.309 62.458 62.300 -0.252 0.000 1.170 380 V CB -0.037 31.537 31.823 -0.415 0.000 0.917 380 V HN 0.156 nan 8.190 nan 0.000 0.478 381 Y N -0.341 120.014 120.300 0.092 0.000 2.509 381 Y HA 0.726 5.275 4.550 -0.000 0.000 0.341 381 Y C 0.284 176.208 175.900 0.040 0.000 1.038 381 Y CA -0.791 57.342 58.100 0.055 0.000 1.089 381 Y CB 1.851 40.334 38.460 0.038 0.000 1.241 381 Y HN -0.070 nan 8.280 nan 0.000 0.468 382 T N 1.273 115.962 114.554 0.226 0.000 2.778 382 T HA 0.718 5.068 4.350 -0.000 0.000 0.293 382 T C -1.991 172.757 174.700 0.081 0.000 1.144 382 T CA -0.501 61.673 62.100 0.123 0.000 1.010 382 T CB 0.879 69.798 68.868 0.084 0.000 1.325 382 T HN 0.283 nan 8.240 nan 0.000 0.515 383 L N 1.613 122.865 121.223 0.049 0.000 2.342 383 L HA 0.946 5.286 4.340 -0.000 0.000 0.271 383 L C -0.247 176.635 176.870 0.019 0.000 1.008 383 L CA -0.572 54.283 54.840 0.024 0.000 0.818 383 L CB 1.369 43.438 42.059 0.017 0.000 1.296 383 L HN 0.912 nan 8.230 nan 0.000 0.427 384 A N 1.113 123.939 122.820 0.010 0.000 2.547 384 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 384 A C -1.704 175.881 177.584 0.002 0.000 1.056 384 A CA -0.841 51.201 52.037 0.009 0.000 0.688 384 A CB 1.021 20.028 19.000 0.012 0.000 1.282 384 A HN 0.715 nan 8.150 nan 0.000 0.400 385 D N 1.628 122.029 120.400 0.002 0.000 2.308 385 D HA 0.485 5.125 4.640 -0.000 0.000 0.251 385 D C 0.050 176.350 176.300 -0.001 0.000 1.127 385 D CA -0.179 53.821 54.000 -0.001 0.000 0.876 385 D CB 0.588 41.387 40.800 -0.001 0.000 1.176 385 D HN 0.611 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.698 118.700 -0.003 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667