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_k 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 -1.275 113.279 114.554 0.000 0.000 2.922 172 T HA 0.559 4.911 4.350 0.004 0.000 0.285 172 T C 0.370 175.070 174.700 0.000 0.000 1.005 172 T CA -0.078 62.022 62.100 0.000 0.000 1.061 172 T CB 1.494 70.362 68.868 0.000 0.000 1.007 172 T HN 0.451 nan 8.240 nan 0.000 0.502 173 S N 1.646 117.346 115.700 0.000 0.000 2.593 173 S HA -0.014 4.459 4.470 0.004 0.000 0.300 173 S C 1.210 175.810 174.600 0.000 0.000 1.267 173 S CA 0.059 58.259 58.200 0.000 0.000 1.065 173 S CB -0.207 62.993 63.200 0.000 0.000 0.807 173 S HN 0.844 nan 8.310 nan 0.000 0.499 174 E N 3.786 123.986 120.200 0.000 0.000 2.051 174 E HA -0.082 4.271 4.350 0.004 0.000 0.192 174 E C 2.232 178.832 176.600 0.000 0.000 0.991 174 E CA 1.118 57.518 56.400 0.000 0.000 0.799 174 E CB -0.682 29.018 29.700 -0.000 0.000 0.748 174 E HN 0.942 nan 8.360 nan 0.000 0.449 175 G N 0.635 109.435 108.800 0.000 0.000 2.513 175 G HA2 -0.367 3.595 3.960 0.004 0.000 0.219 175 G HA3 -0.367 3.595 3.960 0.004 0.000 0.219 175 G C 1.679 176.579 174.900 0.000 0.000 1.160 175 G CA 1.193 46.293 45.100 0.000 0.000 0.767 175 G HN 0.266 nan 8.290 nan 0.000 0.571 176 S N 0.025 115.726 115.700 0.000 0.000 2.368 176 S HA -0.095 4.378 4.470 0.004 0.000 0.225 176 S C 2.719 177.319 174.600 0.000 0.000 1.030 176 S CA 1.812 60.013 58.200 0.000 0.000 0.999 176 S CB -0.344 62.856 63.200 0.000 0.000 0.844 176 S HN 0.347 nan 8.310 nan 0.000 0.459 177 S N 1.272 116.972 115.700 0.000 0.000 2.383 177 S HA 0.061 4.533 4.470 0.004 0.000 0.227 177 S C 2.196 176.796 174.600 0.000 0.000 1.026 177 S CA 0.944 59.144 58.200 0.000 0.000 0.981 177 S CB -0.576 62.625 63.200 0.000 0.000 0.818 177 S HN 0.671 nan 8.310 nan 0.000 0.472 178 A N 1.422 124.242 122.820 0.000 0.000 1.902 178 A HA -0.049 4.274 4.320 0.004 0.000 0.217 178 A C 2.105 179.690 177.584 0.000 0.000 1.181 178 A CA 1.331 53.368 52.037 0.000 0.000 0.623 178 A CB -0.648 18.352 19.000 0.000 0.000 0.818 178 A HN 0.423 nan 8.150 nan 0.000 0.443 179 L N -0.344 120.879 121.223 0.000 0.000 2.056 179 L HA 0.035 4.377 4.340 0.004 0.000 0.207 179 L C 2.607 179.477 176.870 0.001 0.000 1.078 179 L CA 2.095 56.935 54.840 0.001 0.000 0.749 179 L CB -0.897 41.163 42.059 0.001 0.000 0.901 179 L HN 0.321 nan 8.230 nan 0.000 0.433 180 A N -0.448 122.372 122.820 0.001 0.000 1.902 180 A HA -0.263 4.060 4.320 0.004 0.000 0.217 180 A C 2.462 180.046 177.584 0.001 0.000 1.181 180 A CA 1.950 53.988 52.037 0.001 0.000 0.623 180 A CB -0.643 18.358 19.000 0.001 0.000 0.818 180 A HN 0.506 nan 8.150 nan 0.000 0.443 181 K N -0.032 120.368 120.400 0.001 0.000 2.063 181 K HA -0.179 4.144 4.320 0.004 0.000 0.208 181 K C 1.514 178.115 176.600 0.001 0.000 1.048 181 K CA 1.832 58.120 56.287 0.001 0.000 0.928 181 K CB -0.313 32.187 32.500 0.000 0.000 0.713 181 K HN 0.648 nan 8.250 nan 0.000 0.442 182 N N 0.132 118.833 118.700 0.001 0.000 2.512 182 N HA -0.055 4.687 4.740 0.004 0.000 0.183 182 N C 0.921 176.432 175.510 0.001 0.000 1.073 182 N CA 0.305 53.356 53.050 0.001 0.000 0.911 182 N CB 0.139 38.626 38.487 0.001 0.000 0.964 182 N HN 0.166 nan 8.380 nan 0.000 0.447 183 L N -0.133 121.091 121.223 0.001 0.000 2.607 183 L HA 0.127 4.469 4.340 0.004 0.000 0.228 183 L C -0.068 176.802 176.870 0.001 0.000 1.123 183 L CA 0.257 55.098 54.840 0.001 0.000 0.890 183 L CB 0.299 42.359 42.059 0.001 0.000 1.103 183 L HN -0.030 nan 8.230 nan 0.000 0.468 184 T N 2.528 117.083 114.554 0.001 0.000 2.910 184 T HA 0.327 4.680 4.350 0.004 0.000 0.323 184 T C -2.072 172.629 174.700 0.001 0.000 1.091 184 T CA -1.013 61.088 62.100 0.001 0.000 0.960 184 T CB 0.883 69.751 68.868 0.001 0.000 1.024 184 T HN 0.004 nan 8.240 nan 0.000 0.509 185 P HA 0.478 nan 4.420 nan 0.000 0.276 185 P C -0.804 176.498 177.300 0.002 0.000 1.244 185 P CA -0.725 62.376 63.100 0.002 0.000 0.801 185 P CB 0.735 32.436 31.700 0.002 0.000 1.006 186 A N 3.358 126.179 122.820 0.002 0.000 2.410 186 A HA 0.175 4.497 4.320 0.004 0.000 0.292 186 A C 0.624 178.210 177.584 0.003 0.000 1.232 186 A CA -0.476 51.562 52.037 0.002 0.000 0.893 186 A CB -0.354 18.647 19.000 0.002 0.000 1.131 186 A HN 0.318 nan 8.150 nan 0.000 0.530 187 R N 2.693 123.195 120.500 0.003 0.000 2.449 187 R HA 0.134 4.477 4.340 0.004 0.000 0.296 187 R C -0.326 175.976 176.300 0.004 0.000 1.047 187 R CA 0.081 56.183 56.100 0.003 0.000 1.018 187 R CB 0.237 30.539 30.300 0.003 0.000 0.962 187 R HN 0.675 nan 8.270 nan 0.000 0.428 188 L N 3.739 124.964 121.223 0.004 0.000 2.380 188 L HA 0.192 4.535 4.340 0.004 0.000 0.273 188 L C 0.917 177.790 176.870 0.006 0.000 1.138 188 L CA -0.080 54.764 54.840 0.005 0.000 0.832 188 L CB 0.331 42.394 42.059 0.006 0.000 1.124 188 L HN 0.287 nan 8.230 nan 0.000 0.454 189 K N 2.260 122.664 120.400 0.006 0.000 2.350 189 K HA 0.351 4.674 4.320 0.004 0.000 0.279 189 K C 0.198 176.803 176.600 0.007 0.000 1.027 189 K CA -0.454 55.837 56.287 0.006 0.000 0.969 189 K CB 1.046 33.550 32.500 0.007 0.000 0.954 189 K HN 0.712 nan 8.250 nan 0.000 0.474 190 A N 2.072 124.896 122.820 0.007 0.000 2.429 190 A HA 0.115 4.437 4.320 0.004 0.000 0.242 190 A C 0.101 177.690 177.584 0.008 0.000 1.088 190 A CA 0.063 52.105 52.037 0.007 0.000 0.784 190 A CB 0.565 19.569 19.000 0.007 0.000 1.038 190 A HN 0.581 nan 8.150 nan 0.000 0.501 191 S N -0.456 115.250 115.700 0.009 0.000 2.536 191 S HA 0.587 5.059 4.470 0.004 0.000 0.287 191 S C -0.546 174.060 174.600 0.010 0.000 1.101 191 S CA -0.746 57.461 58.200 0.010 0.000 0.950 191 S CB 0.867 64.074 63.200 0.012 0.000 1.056 191 S HN 0.665 nan 8.310 nan 0.000 0.481 192 R N 2.213 122.719 120.500 0.011 0.000 2.294 192 R HA 0.613 4.955 4.340 0.004 0.000 0.319 192 R C 0.080 176.387 176.300 0.012 0.000 0.984 192 R CA -0.458 55.648 56.100 0.010 0.000 0.861 192 R CB 1.457 31.762 30.300 0.010 0.000 1.104 192 R HN 0.752 nan 8.270 nan 0.000 0.451 193 A N 2.104 124.931 122.820 0.011 0.000 2.425 193 A HA 0.538 4.860 4.320 0.004 0.000 0.242 193 A C 0.339 177.930 177.584 0.012 0.000 1.077 193 A CA 0.269 52.313 52.037 0.012 0.000 0.781 193 A CB 0.645 19.652 19.000 0.011 0.000 1.020 193 A HN 0.829 nan 8.150 nan 0.000 0.494 194 G N -1.389 107.419 108.800 0.013 0.000 3.086 194 G HA2 0.679 4.642 3.960 0.004 0.000 0.282 194 G HA3 0.679 4.642 3.960 0.004 0.000 0.282 194 G C -0.627 174.282 174.900 0.014 0.000 1.343 194 G CA 0.201 45.309 45.100 0.013 0.000 0.895 194 G HN 1.905 nan 8.290 nan 0.000 0.557 198 N N 1.296 120.019 118.700 0.039 0.000 2.844 198 N HA 0.277 5.019 4.740 0.004 0.000 0.268 198 N C -2.401 173.140 175.510 0.051 0.000 1.574 198 N CA -0.964 52.113 53.050 0.046 0.000 0.838 198 N CB 1.763 40.284 38.487 0.058 0.000 1.177 198 N HN 0.306 nan 8.380 nan 0.000 0.495 199 P HA -0.043 nan 4.420 nan 0.000 0.222 199 P C 0.957 178.281 177.300 0.040 0.000 1.147 199 P CA 0.972 64.094 63.100 0.038 0.000 0.790 199 P CB 0.474 32.190 31.700 0.027 0.000 0.780 200 S N -0.647 115.076 115.700 0.038 0.000 2.522 200 S HA 0.129 4.602 4.470 0.004 0.000 0.227 200 S C 1.415 176.039 174.600 0.041 0.000 0.986 200 S CA 0.495 58.715 58.200 0.033 0.000 0.929 200 S CB -0.340 62.876 63.200 0.026 0.000 0.769 200 S HN 0.184 nan 8.310 nan 0.000 0.529 201 L N 1.052 122.319 121.223 0.073 0.000 3.267 201 L HA 0.287 4.630 4.340 0.004 0.000 0.289 201 L C -0.524 176.466 176.870 0.201 0.000 1.260 201 L CA 0.018 54.933 54.840 0.125 0.000 1.034 201 L CB 0.880 43.025 42.059 0.143 0.000 1.413 201 L HN 0.035 nan 8.230 nan 0.000 0.594 202 T N 0.116 114.761 114.554 0.151 0.000 2.848 202 T HA 0.423 4.776 4.350 0.004 0.000 0.285 202 T C -0.215 174.573 174.700 0.146 0.000 0.995 202 T CA -0.330 61.881 62.100 0.185 0.000 0.970 202 T CB 2.959 71.893 68.868 0.111 0.000 0.976 202 T HN -0.285 nan 8.240 nan 0.000 0.441 203 V N 6.747 126.787 119.914 0.209 0.000 2.348 203 V HA 0.368 4.491 4.120 0.004 0.000 0.270 203 V C -1.904 174.241 176.094 0.085 0.000 1.037 203 V CA -1.679 60.692 62.300 0.118 0.000 0.872 203 V CB 0.810 32.721 31.823 0.147 0.000 1.002 203 V HN 0.677 nan 8.190 nan 0.000 0.464 204 P HA 0.305 nan 4.420 nan 0.000 0.282 204 P C -0.603 176.686 177.300 -0.018 0.000 1.259 204 P CA -0.953 62.161 63.100 0.022 0.000 0.826 204 P CB 1.016 32.726 31.700 0.017 0.000 1.064 205 K N 0.511 120.910 120.400 -0.001 0.000 2.578 205 K HA 0.082 4.405 4.320 0.004 0.000 0.279 205 K C 1.254 177.768 176.600 -0.143 0.000 0.983 205 K CA 1.681 57.958 56.287 -0.017 0.000 1.078 205 K CB -0.813 31.729 32.500 0.071 0.000 0.852 205 K HN 0.922 nan 8.250 nan 0.000 0.490 206 G N 2.031 110.553 108.800 -0.463 0.000 2.213 206 G HA2 -0.257 3.706 3.960 0.004 0.000 0.236 206 G HA3 -0.257 3.706 3.960 0.004 0.000 0.236 206 G C 0.188 174.695 174.900 -0.655 0.000 0.991 206 G CA -0.001 44.622 45.100 -0.794 0.000 0.629 206 G HN 0.531 nan 8.290 nan 0.000 0.517 210 P HA 0.281 nan 4.420 nan 0.000 0.279 210 P C -0.802 176.403 177.300 -0.158 0.000 1.239 210 P CA -0.159 62.874 63.100 -0.111 0.000 0.789 210 P CB 1.880 33.532 31.700 -0.081 0.000 0.933 211 c N 2.337 120.835 118.600 -0.171 0.000 2.994 211 c HA 0.776 5.349 4.570 0.004 0.000 0.305 211 c C 0.155 174.150 174.090 -0.159 0.000 1.251 211 c CA -0.224 55.968 56.329 -0.228 0.000 1.478 211 c CB 1.850 44.138 42.510 -0.370 0.000 1.922 211 c HN 0.731 nan 8.230 nan 0.000 0.472 212 G N 2.141 110.844 108.800 -0.162 0.000 2.487 212 G HA2 0.566 4.529 3.960 0.004 0.000 0.314 212 G HA3 0.566 4.529 3.960 0.004 0.000 0.314 212 G C -0.129 174.737 174.900 -0.056 0.000 1.267 212 G CA -0.060 44.982 45.100 -0.097 0.000 0.937 212 G HN 0.986 nan 8.290 nan 0.000 0.481 213 T N 0.558 115.127 114.554 0.025 0.000 2.916 213 T HA 0.400 4.752 4.350 0.004 0.000 0.303 213 T C 1.492 176.281 174.700 0.148 0.000 1.025 213 T CA 0.234 62.410 62.100 0.127 0.000 1.142 213 T CB 1.812 70.769 68.868 0.148 0.000 0.947 213 T HN 0.497 nan 8.240 nan 0.000 0.544 214 G N 2.555 111.519 108.800 0.273 0.000 2.518 214 G HA2 0.135 4.098 3.960 0.004 0.000 0.213 214 G HA3 0.135 4.098 3.960 0.004 0.000 0.213 214 G C 0.764 175.788 174.900 0.207 0.000 1.226 214 G CA 0.291 45.588 45.100 0.329 0.000 0.822 214 G HN 1.074 nan 8.290 nan 0.000 0.546 215 T N 0.228 114.895 114.554 0.188 0.000 2.928 215 T HA 0.283 4.636 4.350 0.004 0.000 0.305 215 T C 0.270 175.021 174.700 0.086 0.000 1.035 215 T CA -0.389 61.779 62.100 0.113 0.000 1.145 215 T CB 1.729 70.652 68.868 0.092 0.000 0.963 215 T HN 0.406 nan 8.240 nan 0.000 0.545 216 E N 1.636 121.874 120.200 0.063 0.000 2.461 216 E HA 0.200 4.553 4.350 0.004 0.000 0.263 216 E C -0.603 176.002 176.600 0.008 0.000 1.143 216 E CA -0.456 55.960 56.400 0.026 0.000 0.994 216 E CB 0.381 30.134 29.700 0.089 0.000 0.973 216 E HN 0.706 nan 8.360 nan 0.000 0.457 217 L N 2.196 123.388 121.223 -0.053 0.000 2.422 217 L HA 0.534 4.877 4.340 0.004 0.000 0.264 217 L C -1.740 175.141 176.870 0.019 0.000 0.984 217 L CA -0.703 54.118 54.840 -0.031 0.000 0.819 217 L CB 2.112 44.133 42.059 -0.064 0.000 1.330 217 L HN 0.519 nan 8.230 nan 0.000 0.410 218 D N 2.185 122.621 120.400 0.060 0.000 2.763 218 D HA 0.161 4.804 4.640 0.004 0.000 0.235 218 D C 0.314 176.655 176.300 0.069 0.000 1.334 218 D CA -0.014 54.054 54.000 0.113 0.000 0.950 218 D CB 2.209 43.099 40.800 0.150 0.000 1.433 218 D HN 0.697 nan 8.370 nan 0.000 0.580 219 T N 0.185 114.781 114.554 0.070 0.000 3.252 219 T HA 0.019 4.371 4.350 0.004 0.000 0.250 219 T C 1.387 176.116 174.700 0.048 0.000 1.123 219 T CA 0.468 62.596 62.100 0.047 0.000 1.006 219 T CB -0.182 68.713 68.868 0.044 0.000 0.992 219 T HN 0.255 nan 8.240 nan 0.000 0.547 220 T N 1.735 116.324 114.554 0.059 0.000 2.746 220 T HA 0.045 4.398 4.350 0.004 0.000 0.267 220 T C 0.680 175.389 174.700 0.015 0.000 1.039 220 T CA 0.793 62.916 62.100 0.039 0.000 1.142 220 T CB -0.099 68.791 68.868 0.037 0.000 0.866 220 T HN 0.348 nan 8.240 nan 0.000 0.444 221 V N 2.816 122.739 119.914 0.016 0.000 2.487 221 V HA 0.369 4.492 4.120 0.004 0.000 0.298 221 V C -2.454 173.642 176.094 0.003 0.000 1.028 221 V CA -2.206 60.097 62.300 0.005 0.000 0.860 221 V CB 1.740 33.566 31.823 0.005 0.000 0.991 221 V HN 0.115 nan 8.190 nan 0.000 0.427 222 P HA 0.513 nan 4.420 nan 0.000 0.271 222 P C 0.165 177.459 177.300 -0.011 0.000 1.216 222 P CA 0.357 63.453 63.100 -0.006 0.000 0.776 222 P CB 1.006 32.703 31.700 -0.005 0.000 0.881 223 G N 1.241 110.028 108.800 -0.021 0.000 2.664 223 G HA2 0.420 4.383 3.960 0.004 0.000 0.303 223 G HA3 0.420 4.383 3.960 0.004 0.000 0.303 223 G C -1.569 173.301 174.900 -0.049 0.000 1.243 223 G CA -0.539 44.545 45.100 -0.027 0.000 0.826 223 G HN 0.401 nan 8.290 nan 0.000 0.498 224 Q N -1.179 118.594 119.800 -0.046 0.000 2.193 224 Q HA 0.702 5.045 4.340 0.004 0.000 0.246 224 Q C -0.206 175.753 176.000 -0.067 0.000 0.959 224 Q CA -0.591 55.175 55.803 -0.062 0.000 0.904 224 Q CB 2.290 31.008 28.738 -0.034 0.000 1.238 224 Q HN 0.700 nan 8.270 nan 0.000 0.469 225 V N -1.718 118.140 119.914 -0.093 0.000 3.114 225 V HA 0.903 5.026 4.120 0.004 0.000 0.308 225 V C -0.835 175.352 176.094 0.154 0.000 1.168 225 V CA -1.034 61.245 62.300 -0.035 0.000 1.015 225 V CB 1.827 33.513 31.823 -0.229 0.000 1.050 225 V HN 0.847 nan 8.190 nan 0.000 0.433 226 S N 0.532 116.434 115.700 0.338 0.000 2.599 226 S HA 0.951 5.424 4.470 0.004 0.000 0.287 226 S C -0.420 174.542 174.600 0.604 0.000 1.105 226 S CA -0.217 58.302 58.200 0.532 0.000 0.899 226 S CB 1.683 65.082 63.200 0.333 0.000 1.100 226 S HN 2.393 nan 8.310 nan 0.000 0.482 227 c N 0.568 119.428 118.600 0.435 0.000 3.288 227 c HA 0.896 5.468 4.570 0.004 0.000 0.318 227 c C -0.885 173.152 174.090 -0.089 0.000 1.356 227 c CA -0.883 55.496 56.329 0.083 0.000 1.359 227 c CB 0.898 43.241 42.510 -0.278 0.000 1.688 227 c HN 1.291 nan 8.230 nan 0.000 0.467 228 R N 1.295 121.561 120.500 -0.390 0.000 2.534 228 R HA 0.704 5.046 4.340 0.004 0.000 0.301 228 R C -1.071 174.976 176.300 -0.422 0.000 0.961 228 R CA -0.416 55.287 56.100 -0.662 0.000 0.871 228 R CB 1.713 31.326 30.300 -1.146 0.000 1.170 228 R HN 0.820 nan 8.270 nan 0.000 0.446 229 V N 3.702 123.408 119.914 -0.347 0.000 2.599 229 V HA -0.041 4.081 4.120 0.004 0.000 0.300 229 V C 1.050 177.007 176.094 -0.229 0.000 1.034 229 V CA 0.663 62.809 62.300 -0.255 0.000 1.115 229 V CB 1.430 33.134 31.823 -0.200 0.000 0.934 229 V HN 0.969 nan 8.190 nan 0.000 0.485 230 S N 2.378 117.966 115.700 -0.187 0.000 2.458 230 S HA 0.076 4.548 4.470 0.004 0.000 0.223 230 S C 0.483 175.013 174.600 -0.116 0.000 1.019 230 S CA 0.476 58.586 58.200 -0.151 0.000 0.937 230 S CB 0.061 63.186 63.200 -0.125 0.000 0.788 230 S HN 0.816 nan 8.310 nan 0.000 0.511 231 Q N 0.818 120.554 119.800 -0.108 0.000 2.472 231 Q HA 0.272 4.615 4.340 0.004 0.000 0.281 231 Q C -2.147 173.808 176.000 -0.075 0.000 0.997 231 Q CA -0.684 55.074 55.803 -0.075 0.000 0.828 231 Q CB 1.122 29.831 28.738 -0.049 0.000 1.443 231 Q HN 0.018 nan 8.270 nan 0.000 0.390 232 D N 0.837 121.205 120.400 -0.053 0.000 2.399 232 D HA 0.270 4.913 4.640 0.004 0.000 0.241 232 D C -0.468 175.795 176.300 -0.061 0.000 1.133 232 D CA 0.239 54.169 54.000 -0.116 0.000 0.890 232 D CB 1.001 41.696 40.800 -0.176 0.000 1.201 232 D HN 0.263 nan 8.370 nan 0.000 0.432 233 V N 2.554 122.368 119.914 -0.167 0.000 2.448 233 V HA 0.250 4.373 4.120 0.004 0.000 0.295 233 V C -0.530 175.434 176.094 -0.218 0.000 1.025 233 V CA -0.761 61.488 62.300 -0.086 0.000 0.859 233 V CB 0.840 32.609 31.823 -0.089 0.000 0.988 233 V HN 0.400 nan 8.190 nan 0.000 0.431 234 Y N 1.585 121.809 120.300 -0.127 0.000 2.458 234 Y HA 0.488 5.040 4.550 0.004 0.000 0.322 234 Y C 1.321 177.152 175.900 -0.114 0.000 1.259 234 Y CA -0.358 57.663 58.100 -0.132 0.000 1.302 234 Y CB 1.492 39.889 38.460 -0.105 0.000 1.314 234 Y HN 0.750 nan 8.280 nan 0.000 0.509 235 S N 0.268 115.998 115.700 0.051 0.000 2.617 235 S HA 0.185 4.658 4.470 0.004 0.000 0.255 235 S C 1.351 175.974 174.600 0.038 0.000 1.318 235 S CA -0.303 57.908 58.200 0.018 0.000 0.978 235 S CB 0.595 63.803 63.200 0.013 0.000 0.961 235 S HN 0.874 nan 8.310 nan 0.000 0.582 236 A N 0.903 123.742 122.820 0.031 0.000 1.997 236 A HA -0.182 4.141 4.320 0.004 0.000 0.221 236 A C 1.556 179.149 177.584 0.014 0.000 1.172 236 A CA 2.015 54.065 52.037 0.022 0.000 0.645 236 A CB -1.180 17.836 19.000 0.027 0.000 0.813 236 A HN 0.963 nan 8.150 nan 0.000 0.454 237 D N -3.698 116.712 120.400 0.017 0.000 2.379 237 D HA 0.340 4.983 4.640 0.004 0.000 0.208 237 D C 1.157 177.453 176.300 -0.007 0.000 1.065 237 D CA 0.891 54.893 54.000 0.004 0.000 0.848 237 D CB -0.370 40.433 40.800 0.005 0.000 0.949 237 D HN 0.803 nan 8.370 nan 0.000 0.509 238 G N 0.480 109.287 108.800 0.012 0.000 2.175 238 G HA2 -0.291 3.672 3.960 0.004 0.000 0.244 238 G HA3 -0.291 3.672 3.960 0.004 0.000 0.244 238 G C 0.871 175.763 174.900 -0.014 0.000 0.982 238 G CA 0.441 45.526 45.100 -0.025 0.000 0.641 238 G HN 0.396 nan 8.290 nan 0.000 0.527 239 L N -0.417 120.837 121.223 0.050 0.000 2.416 239 L HA 0.365 4.708 4.340 0.004 0.000 0.216 239 L C 0.648 177.605 176.870 0.144 0.000 1.098 239 L CA 0.417 55.289 54.840 0.055 0.000 0.840 239 L CB 0.340 42.409 42.059 0.018 0.000 0.981 239 L HN 0.128 nan 8.230 nan 0.000 0.462 240 V N 0.134 120.146 119.914 0.163 0.000 2.588 240 V HA 0.322 4.445 4.120 0.004 0.000 0.304 240 V C -0.102 175.892 176.094 -0.167 0.000 1.042 240 V CA -0.795 61.514 62.300 0.015 0.000 0.877 240 V CB 2.323 34.106 31.823 -0.066 0.000 0.996 240 V HN 0.126 nan 8.190 nan 0.000 0.425 241 R N 3.092 123.314 120.500 -0.464 0.000 2.316 241 R HA 0.466 4.809 4.340 0.004 0.000 0.314 241 R C -0.062 175.829 176.300 -0.681 0.000 1.069 241 R CA 0.014 55.557 56.100 -0.928 0.000 0.959 241 R CB 0.503 30.309 30.300 -0.823 0.000 0.987 241 R HN 0.791 nan 8.270 nan 0.000 0.446 242 L N 4.458 125.281 121.223 -0.665 0.000 2.586 242 L HA 0.281 4.624 4.340 0.004 0.000 0.204 242 L C 0.310 176.763 176.870 -0.696 0.000 1.053 242 L CA 0.048 54.418 54.840 -0.782 0.000 0.856 242 L CB 0.421 41.925 42.059 -0.925 0.000 1.192 242 L HN 0.570 nan 8.230 nan 0.000 0.484 243 I N 1.148 121.444 120.570 -0.458 0.000 2.306 243 I HA 0.138 4.310 4.170 0.004 0.000 0.288 243 I C -0.931 175.053 176.117 -0.220 0.000 1.036 243 I CA -0.524 60.640 61.300 -0.227 0.000 1.221 243 I CB 1.042 38.980 38.000 -0.103 0.000 1.385 243 I HN -0.004 nan 8.210 nan 0.000 0.472 244 D N 6.750 127.048 120.400 -0.171 0.000 2.351 244 D HA 0.061 4.703 4.640 0.004 0.000 0.251 244 D C 0.271 176.485 176.300 -0.142 0.000 1.137 244 D CA -0.262 53.636 54.000 -0.170 0.000 0.879 244 D CB 0.940 41.664 40.800 -0.127 0.000 1.181 244 D HN 0.330 nan 8.370 nan 0.000 0.448 245 K N 0.834 121.146 120.400 -0.148 0.000 2.543 245 K HA 0.063 4.386 4.320 0.004 0.000 0.279 245 K C 1.016 177.528 176.600 -0.147 0.000 1.001 245 K CA 1.037 57.239 56.287 -0.141 0.000 1.088 245 K CB 0.000 32.431 32.500 -0.116 0.000 0.863 245 K HN 0.663 nan 8.250 nan 0.000 0.488 246 G N 2.110 110.791 108.800 -0.198 0.000 2.176 246 G HA2 -0.234 3.728 3.960 0.004 0.000 0.232 246 G HA3 -0.234 3.728 3.960 0.004 0.000 0.232 246 G C -0.090 174.642 174.900 -0.280 0.000 0.986 246 G CA 0.131 45.084 45.100 -0.245 0.000 0.643 246 G HN 0.637 nan 8.290 nan 0.000 0.522 247 S N -0.172 115.408 115.700 -0.199 0.000 2.572 247 S HA 0.458 4.930 4.470 0.004 0.000 0.279 247 S C -0.053 174.445 174.600 -0.170 0.000 1.341 247 S CA -0.000 58.136 58.200 -0.106 0.000 1.043 247 S CB 0.615 63.795 63.200 -0.033 0.000 0.887 247 S HN 0.333 nan 8.310 nan 0.000 0.516 248 W N 1.297 122.591 121.300 -0.010 0.000 2.438 248 W HA 0.543 5.205 4.660 0.004 0.000 0.324 248 W C -0.816 175.702 176.519 -0.001 0.000 1.119 248 W CA -0.623 56.718 57.345 -0.007 0.000 1.221 248 W CB 0.996 30.465 29.460 0.016 0.000 1.253 248 W HN 0.272 nan 8.180 nan 0.000 0.555 249 V N 3.704 123.805 119.914 0.311 0.000 2.540 249 V HA 0.263 4.386 4.120 0.004 0.000 0.302 249 V C -0.220 176.114 176.094 0.400 0.000 1.035 249 V CA -1.018 61.413 62.300 0.220 0.000 0.873 249 V CB 1.428 33.213 31.823 -0.064 0.000 0.992 249 V HN 0.543 nan 8.190 nan 0.000 0.428 250 D N 3.031 123.647 120.400 0.360 0.000 2.185 250 D HA 0.718 5.361 4.640 0.004 0.000 0.247 250 D C -0.081 176.428 176.300 0.349 0.000 1.027 250 D CA -0.283 53.916 54.000 0.331 0.000 0.861 250 D CB 2.909 43.807 40.800 0.163 0.000 1.202 250 D HN 0.705 nan 8.370 nan 0.000 0.453 251 G N 0.783 109.680 108.800 0.163 0.000 2.749 251 G HA2 0.540 4.502 3.960 0.004 0.000 0.300 251 G HA3 0.540 4.502 3.960 0.004 0.000 0.300 251 G C -1.668 173.078 174.900 -0.256 0.000 1.352 251 G CA -0.872 44.143 45.100 -0.141 0.000 0.789 251 G HN 0.686 nan 8.290 nan 0.000 0.509 252 Q N -1.098 118.506 119.800 -0.326 0.000 2.389 252 Q HA 0.695 5.038 4.340 0.004 0.000 0.277 252 Q C -1.592 174.260 176.000 -0.246 0.000 1.082 252 Q CA -0.959 54.717 55.803 -0.212 0.000 0.810 252 Q CB 2.698 31.376 28.738 -0.100 0.000 1.374 252 Q HN 0.472 nan 8.270 nan 0.000 0.422 253 I N 1.994 122.467 120.570 -0.163 0.000 2.420 253 I HA 0.259 4.432 4.170 0.004 0.000 0.282 253 I C 0.324 176.420 176.117 -0.034 0.000 1.019 253 I CA -0.669 60.568 61.300 -0.106 0.000 1.130 253 I CB 1.910 39.843 38.000 -0.112 0.000 1.262 253 I HN 0.955 nan 8.210 nan 0.000 0.454 254 T N 0.352 114.914 114.554 0.014 0.000 3.044 254 T HA 0.392 4.745 4.350 0.004 0.000 0.260 254 T C 0.535 175.246 174.700 0.019 0.000 1.019 254 T CA -0.225 61.884 62.100 0.014 0.000 0.921 254 T CB 0.552 69.431 68.868 0.019 0.000 1.053 254 T HN 0.628 nan 8.240 nan 0.000 0.533 255 G N -0.719 108.101 108.800 0.032 0.000 2.798 255 G HA2 0.710 4.673 3.960 0.004 0.000 0.286 255 G HA3 0.710 4.673 3.960 0.004 0.000 0.286 255 G C -0.387 174.529 174.900 0.028 0.000 1.389 255 G CA -0.420 44.694 45.100 0.023 0.000 0.894 255 G HN 0.423 nan 8.290 nan 0.000 0.488 256 G N -1.351 107.463 108.800 0.022 0.000 3.119 256 G HA2 0.694 4.657 3.960 0.004 0.000 0.206 256 G HA3 0.694 4.657 3.960 0.004 0.000 0.206 256 G C -0.352 174.567 174.900 0.031 0.000 1.313 256 G CA -0.530 44.587 45.100 0.028 0.000 1.010 256 G HN 1.161 nan 8.290 nan 0.000 0.578 257 I N -2.794 117.796 120.570 0.033 0.000 2.863 257 I HA 0.817 4.990 4.170 0.004 0.000 0.311 257 I C -0.623 175.508 176.117 0.022 0.000 1.026 257 I CA -1.103 60.215 61.300 0.031 0.000 1.077 257 I CB 2.295 40.316 38.000 0.036 0.000 1.262 257 I HN 0.209 nan 8.210 nan 0.000 0.461 258 K N 1.378 121.789 120.400 0.018 0.000 2.238 258 K HA 0.351 4.674 4.320 0.004 0.000 0.239 258 K C -0.983 175.627 176.600 0.016 0.000 0.987 258 K CA -0.746 55.548 56.287 0.012 0.000 0.857 258 K CB 1.017 33.523 32.500 0.010 0.000 1.154 258 K HN 0.546 nan 8.250 nan 0.000 0.439 259 D N 0.271 120.679 120.400 0.014 0.000 2.472 259 D HA 0.095 4.738 4.640 0.004 0.000 0.237 259 D C 1.005 177.323 176.300 0.030 0.000 1.141 259 D CA 1.650 55.665 54.000 0.025 0.000 0.875 259 D CB 0.942 41.765 40.800 0.039 0.000 1.192 259 D HN 0.757 nan 8.370 nan 0.000 0.450 260 G N 1.766 110.585 108.800 0.032 0.000 2.176 260 G HA2 -0.263 3.700 3.960 0.004 0.000 0.253 260 G HA3 -0.263 3.700 3.960 0.004 0.000 0.253 260 G C 0.107 175.022 174.900 0.025 0.000 0.979 260 G CA -0.013 45.104 45.100 0.029 0.000 0.641 260 G HN 0.527 nan 8.290 nan 0.000 0.530 261 Q N -0.981 118.835 119.800 0.025 0.000 2.356 261 Q HA 0.707 5.049 4.340 0.004 0.000 0.270 261 Q C 0.185 176.202 176.000 0.028 0.000 1.058 261 Q CA -0.158 55.661 55.803 0.027 0.000 0.802 261 Q CB 2.168 30.922 28.738 0.028 0.000 1.303 261 Q HN 0.696 nan 8.270 nan 0.000 0.444 262 A N 2.651 125.489 122.820 0.030 0.000 2.610 262 A HA 0.323 4.646 4.320 0.004 0.000 0.291 262 A C -0.128 177.475 177.584 0.032 0.000 1.116 262 A CA -0.208 51.847 52.037 0.031 0.000 0.963 262 A CB 0.194 19.212 19.000 0.029 0.000 1.220 262 A HN 0.740 nan 8.150 nan 0.000 0.530 263 R N -2.447 118.073 120.500 0.035 0.000 2.734 263 R HA 0.815 5.158 4.340 0.004 0.000 0.271 263 R C -1.887 174.440 176.300 0.044 0.000 1.021 263 R CA -0.691 55.430 56.100 0.035 0.000 0.893 263 R CB 1.632 31.954 30.300 0.036 0.000 1.244 263 R HN 0.239 nan 8.270 nan 0.000 0.464 264 V N 1.735 121.675 119.914 0.043 0.000 2.841 264 V HA 0.503 4.626 4.120 0.004 0.000 0.310 264 V C -1.145 174.993 176.094 0.073 0.000 1.090 264 V CA -0.987 61.351 62.300 0.063 0.000 0.930 264 V CB 1.879 33.724 31.823 0.037 0.000 1.014 264 V HN 0.702 nan 8.190 nan 0.000 0.425 265 F N 6.195 126.127 119.950 -0.030 0.000 2.607 265 F HA 0.492 5.022 4.527 0.004 0.000 0.374 265 F C -0.165 175.584 175.800 -0.084 0.000 1.104 265 F CA 0.653 58.628 58.000 -0.042 0.000 1.296 265 F CB 0.735 39.712 39.000 -0.039 0.000 1.085 265 F HN 0.313 nan 8.300 nan 0.000 0.584 266 V N 7.656 127.038 119.914 -0.887 0.000 2.623 266 V HA 0.278 4.401 4.120 0.004 0.000 0.304 266 V C -1.110 174.372 176.094 -1.020 0.000 1.054 266 V CA -0.946 60.890 62.300 -0.774 0.000 0.882 266 V CB 1.571 33.015 31.823 -0.631 0.000 1.002 266 V HN 0.661 nan 8.190 nan 0.000 0.424 267 L N 5.209 125.996 121.223 -0.727 0.000 2.264 267 L HA 0.592 4.935 4.340 0.004 0.000 0.287 267 L C -0.975 175.680 176.870 -0.357 0.000 1.039 267 L CA -0.306 54.282 54.840 -0.419 0.000 0.829 267 L CB 0.501 42.511 42.059 -0.082 0.000 1.211 267 L HN 0.651 nan 8.230 nan 0.000 0.427 268 W N 4.890 126.144 121.300 -0.077 0.000 2.322 268 W HA 0.310 4.972 4.660 0.004 0.000 0.307 268 W C 1.166 177.690 176.519 0.009 0.000 1.220 268 W CA -0.212 57.121 57.345 -0.020 0.000 1.210 268 W CB 1.175 30.630 29.460 -0.009 0.000 1.223 268 W HN 0.670 nan 8.180 nan 0.000 0.511 269 E N 2.211 122.566 120.200 0.260 0.000 2.075 269 E HA 0.086 4.439 4.350 0.004 0.000 0.193 269 E C 0.349 177.039 176.600 0.149 0.000 0.950 269 E CA 0.209 56.703 56.400 0.157 0.000 0.859 269 E CB 0.309 30.069 29.700 0.099 0.000 0.846 269 E HN 0.358 nan 8.360 nan 0.000 0.467 270 R N 0.794 121.390 120.500 0.159 0.000 2.621 270 R HA 0.407 4.750 4.340 0.004 0.000 0.292 270 R C -1.137 175.244 176.300 0.135 0.000 0.969 270 R CA -0.500 55.671 56.100 0.119 0.000 0.887 270 R CB 1.175 31.527 30.300 0.086 0.000 1.180 270 R HN 0.095 nan 8.270 nan 0.000 0.450 271 I N 3.888 124.523 120.570 0.108 0.000 2.365 271 I HA 0.355 4.528 4.170 0.004 0.000 0.291 271 I C 0.144 176.331 176.117 0.117 0.000 1.004 271 I CA -0.483 60.884 61.300 0.111 0.000 1.311 271 I CB 1.396 39.460 38.000 0.107 0.000 1.401 271 I HN 0.474 nan 8.210 nan 0.000 0.491 272 R N 5.589 126.174 120.500 0.141 0.000 2.502 272 R HA 0.248 4.591 4.340 0.004 0.000 0.300 272 R C -0.980 175.408 176.300 0.148 0.000 0.984 272 R CA -0.671 55.511 56.100 0.136 0.000 0.882 272 R CB 1.222 31.603 30.300 0.135 0.000 1.180 272 R HN 0.617 nan 8.270 nan 0.000 0.444 273 N N 3.263 122.036 118.700 0.123 0.000 2.408 273 N HA -0.024 4.719 4.740 0.004 0.000 0.257 273 N C -0.207 175.368 175.510 0.108 0.000 1.064 273 N CA -0.081 53.033 53.050 0.107 0.000 0.952 273 N CB 1.428 39.985 38.487 0.116 0.000 1.093 273 N HN 0.692 nan 8.380 nan 0.000 0.490 274 D N 2.498 122.969 120.400 0.118 0.000 2.340 274 D HA -0.064 4.578 4.640 0.004 0.000 0.220 274 D C 0.882 177.232 176.300 0.083 0.000 1.039 274 D CA 0.818 54.891 54.000 0.122 0.000 0.866 274 D CB 0.128 41.041 40.800 0.189 0.000 0.913 274 D HN 0.556 nan 8.370 nan 0.000 0.523 275 Q N -0.561 119.278 119.800 0.065 0.000 2.163 275 Q HA -0.031 4.312 4.340 0.004 0.000 0.198 275 Q C 0.883 176.916 176.000 0.055 0.000 0.954 275 Q CA 1.209 57.042 55.803 0.050 0.000 0.851 275 Q CB 0.284 29.041 28.738 0.032 0.000 0.928 275 Q HN 0.206 nan 8.270 nan 0.000 0.459 276 D N -2.065 118.376 120.400 0.069 0.000 2.469 276 D HA 0.103 4.746 4.640 0.004 0.000 0.240 276 D C 0.906 177.244 176.300 0.063 0.000 1.087 276 D CA 0.933 54.981 54.000 0.080 0.000 0.876 276 D CB 0.863 41.737 40.800 0.124 0.000 1.160 276 D HN 0.264 nan 8.370 nan 0.000 0.497 277 G N 0.378 109.215 108.800 0.062 0.000 2.179 277 G HA2 -0.270 3.693 3.960 0.004 0.000 0.260 277 G HA3 -0.270 3.693 3.960 0.004 0.000 0.260 277 G C 0.511 175.432 174.900 0.035 0.000 0.977 277 G CA 0.678 45.804 45.100 0.044 0.000 0.641 277 G HN 0.342 nan 8.290 nan 0.000 0.533 278 T N 1.915 116.500 114.554 0.051 0.000 2.867 278 T HA 0.464 4.817 4.350 0.004 0.000 0.297 278 T C 0.736 175.473 174.700 0.062 0.000 0.989 278 T CA 0.942 63.063 62.100 0.035 0.000 1.159 278 T CB 0.694 69.620 68.868 0.097 0.000 0.928 278 T HN 0.922 nan 8.240 nan 0.000 0.538 279 I N 0.505 121.082 120.570 0.012 0.000 2.509 279 I HA 0.871 5.043 4.170 0.004 0.000 0.293 279 I C -0.746 175.341 176.117 -0.050 0.000 1.020 279 I CA -1.342 59.966 61.300 0.012 0.000 1.088 279 I CB 1.990 39.993 38.000 0.006 0.000 1.267 279 I HN 0.346 nan 8.210 nan 0.000 0.430 280 V N 4.515 124.408 119.914 -0.035 0.000 2.733 280 V HA 0.445 4.568 4.120 0.004 0.000 0.306 280 V C -1.026 175.052 176.094 -0.027 0.000 1.084 280 V CA -0.471 61.766 62.300 -0.105 0.000 0.905 280 V CB 2.228 33.893 31.823 -0.265 0.000 1.010 280 V HN 0.808 nan 8.190 nan 0.000 0.424 281 N N 5.956 124.639 118.700 -0.028 0.000 2.402 281 N HA 0.248 4.990 4.740 0.004 0.000 0.259 281 N C 1.028 176.552 175.510 0.024 0.000 1.167 281 N CA 0.138 53.197 53.050 0.014 0.000 0.949 281 N CB 1.005 39.498 38.487 0.009 0.000 1.212 281 N HN 0.826 nan 8.380 nan 0.000 0.493 282 I N -1.857 118.750 120.570 0.061 0.000 3.030 282 I HA 0.079 4.251 4.170 0.004 0.000 0.270 282 I C -0.494 175.683 176.117 0.100 0.000 1.211 282 I CA -0.016 61.330 61.300 0.077 0.000 1.479 282 I CB -0.090 37.968 38.000 0.096 0.000 1.105 282 I HN 0.026 nan 8.210 nan 0.000 0.447 283 D N 3.004 123.469 120.400 0.109 0.000 2.894 283 D HA -0.155 4.488 4.640 0.004 0.000 0.216 283 D C -0.279 176.105 176.300 0.140 0.000 1.245 283 D CA 0.894 54.962 54.000 0.114 0.000 0.728 283 D CB -0.752 40.100 40.800 0.087 0.000 0.924 283 D HN 0.476 nan 8.370 nan 0.000 0.395 284 S N -0.592 115.213 115.700 0.174 0.000 2.599 284 S HA 0.805 5.277 4.470 0.004 0.000 0.287 284 S C -0.054 174.661 174.600 0.191 0.000 1.105 284 S CA -0.509 57.810 58.200 0.199 0.000 0.899 284 S CB 2.250 65.577 63.200 0.211 0.000 1.100 284 S HN 0.430 nan 8.310 nan 0.000 0.482 285 A N 1.187 124.106 122.820 0.165 0.000 2.331 285 A HA 0.713 5.035 4.320 0.004 0.000 0.283 285 A C 0.639 178.319 177.584 0.159 0.000 1.142 285 A CA -0.305 51.738 52.037 0.010 0.000 0.812 285 A CB -0.065 18.942 19.000 0.011 0.000 1.074 285 A HN 0.893 nan 8.150 nan 0.000 0.497 286 G N 0.593 109.471 108.800 0.130 0.000 2.539 286 G HA2 0.519 4.482 3.960 0.004 0.000 0.258 286 G HA3 0.519 4.482 3.960 0.004 0.000 0.258 286 G C 0.172 175.169 174.900 0.163 0.000 1.202 286 G CA 0.540 45.861 45.100 0.369 0.000 0.851 286 G HN 1.379 nan 8.290 nan 0.000 0.556 287 T N -1.444 113.215 114.554 0.175 0.000 2.841 287 T HA 0.427 4.779 4.350 0.004 0.000 0.296 287 T C 0.106 174.864 174.700 0.096 0.000 1.166 287 T CA -1.020 61.150 62.100 0.116 0.000 1.007 287 T CB 1.312 70.258 68.868 0.129 0.000 1.253 287 T HN 0.399 nan 8.240 nan 0.000 0.511 288 N N 0.773 119.515 118.700 0.071 0.000 2.124 288 N HA -0.028 4.714 4.740 0.004 0.000 0.227 288 N C 1.484 177.022 175.510 0.047 0.000 1.268 288 N CA 0.536 53.618 53.050 0.053 0.000 0.864 288 N CB 0.005 38.522 38.487 0.050 0.000 1.070 288 N HN 0.673 nan 8.380 nan 0.000 0.452 289 S N 0.117 115.834 115.700 0.030 0.000 2.419 289 S HA -0.034 4.439 4.470 0.004 0.000 0.233 289 S C 1.542 176.158 174.600 0.027 0.000 1.016 289 S CA 0.747 58.958 58.200 0.019 0.000 0.974 289 S CB -0.019 63.187 63.200 0.009 0.000 0.786 289 S HN 0.410 nan 8.310 nan 0.000 0.492 290 L N 0.084 121.329 121.223 0.037 0.000 2.667 290 L HA 0.299 4.642 4.340 0.004 0.000 0.232 290 L C 1.590 178.500 176.870 0.067 0.000 1.138 290 L CA 0.305 55.170 54.840 0.042 0.000 0.921 290 L CB 0.109 42.189 42.059 0.034 0.000 1.180 290 L HN 0.468 nan 8.230 nan 0.000 0.487 291 G N -0.119 108.733 108.800 0.086 0.000 2.194 291 G HA2 -0.296 3.667 3.960 0.004 0.000 0.236 291 G HA3 -0.296 3.667 3.960 0.004 0.000 0.236 291 G C 0.433 175.399 174.900 0.110 0.000 0.987 291 G CA 0.310 45.493 45.100 0.139 0.000 0.635 291 G HN 0.446 nan 8.290 nan 0.000 0.520 292 S N 0.341 116.083 115.700 0.069 0.000 2.585 292 S HA 0.721 5.193 4.470 0.004 0.000 0.273 292 S C 0.744 175.369 174.600 0.042 0.000 1.339 292 S CA 0.570 58.795 58.200 0.042 0.000 1.028 292 S CB 1.750 64.971 63.200 0.035 0.000 0.906 292 S HN 1.941 nan 8.310 nan 0.000 0.528 293 A N 1.849 124.684 122.820 0.026 0.000 2.488 293 A HA 0.597 4.919 4.320 0.004 0.000 0.249 293 A C 1.142 178.760 177.584 0.057 0.000 1.083 293 A CA 0.245 52.306 52.037 0.040 0.000 0.768 293 A CB -1.327 17.699 19.000 0.044 0.000 1.017 293 A HN 2.495 nan 8.150 nan 0.000 0.496 294 G N 0.902 109.731 108.800 0.049 0.000 2.705 294 G HA2 -0.048 3.914 3.960 0.004 0.000 0.686 294 G HA3 -0.048 3.914 3.960 0.004 0.000 0.686 294 G C -0.495 174.427 174.900 0.037 0.000 1.285 294 G CA -0.402 44.718 45.100 0.034 0.000 0.800 294 G HN 1.062 nan 8.290 nan 0.000 0.611 295 I N 2.734 123.318 120.570 0.024 0.000 2.352 295 I HA 0.228 4.401 4.170 0.004 0.000 0.290 295 I C -1.736 174.395 176.117 0.024 0.000 1.036 295 I CA -1.796 59.527 61.300 0.038 0.000 1.336 295 I CB 1.471 39.496 38.000 0.041 0.000 1.407 295 I HN 0.198 nan 8.210 nan 0.000 0.497 296 P HA 0.213 nan 4.420 nan 0.000 0.271 296 P C -0.010 177.295 177.300 0.007 0.000 1.218 296 P CA -0.038 63.074 63.100 0.021 0.000 0.780 296 P CB 0.987 32.701 31.700 0.023 0.000 0.901 297 G N 0.957 109.765 108.800 0.014 0.000 2.731 297 G HA2 0.394 4.357 3.960 0.004 0.000 0.309 297 G HA3 0.394 4.357 3.960 0.004 0.000 0.309 297 G C -1.737 173.192 174.900 0.048 0.000 1.273 297 G CA -0.543 44.562 45.100 0.008 0.000 0.798 297 G HN 0.407 nan 8.290 nan 0.000 0.509 298 Q N -0.439 119.419 119.800 0.097 0.000 2.293 298 Q HA 0.588 4.931 4.340 0.004 0.000 0.261 298 Q C -0.934 175.127 176.000 0.101 0.000 0.960 298 Q CA -0.671 55.204 55.803 0.120 0.000 0.882 298 Q CB 2.905 31.770 28.738 0.211 0.000 1.275 298 Q HN 0.249 nan 8.270 nan 0.000 0.445 299 V N 2.378 122.322 119.914 0.051 0.000 2.439 299 V HA 0.156 4.279 4.120 0.004 0.000 0.282 299 V C -0.441 175.633 176.094 -0.033 0.000 1.039 299 V CA -0.437 61.873 62.300 0.018 0.000 0.913 299 V CB 1.594 33.424 31.823 0.012 0.000 0.983 299 V HN 0.686 nan 8.190 nan 0.000 0.460 300 D N 4.002 124.342 120.400 -0.100 0.000 2.414 300 D HA 0.475 5.118 4.640 0.004 0.000 0.232 300 D C 0.614 176.675 176.300 -0.399 0.000 1.070 300 D CA -0.307 53.532 54.000 -0.268 0.000 0.839 300 D CB 2.029 42.610 40.800 -0.365 0.000 1.079 300 D HN 0.532 nan 8.370 nan 0.000 0.521 301 A N 3.761 126.432 122.820 -0.248 0.000 2.167 301 A HA 0.084 4.406 4.320 0.004 0.000 0.214 301 A C 0.536 178.057 177.584 -0.105 0.000 1.151 301 A CA 0.683 52.641 52.037 -0.131 0.000 0.735 301 A CB -0.810 18.176 19.000 -0.023 0.000 0.802 301 A HN 0.906 nan 8.150 nan 0.000 0.467 305 E N 1.613 121.732 120.200 -0.135 0.000 2.130 305 E HA -0.183 4.170 4.350 0.004 0.000 0.196 305 E C 1.757 178.233 176.600 -0.207 0.000 0.998 305 E CA 2.065 58.304 56.400 -0.268 0.000 0.806 305 E CB -0.386 29.257 29.700 -0.095 0.000 0.738 305 E HN 0.198 nan 8.360 nan 0.000 0.459 306 R N -0.500 119.954 120.500 -0.076 0.000 2.280 306 R HA 0.022 4.364 4.340 0.004 0.000 0.207 306 R C 0.972 177.305 176.300 0.055 0.000 1.043 306 R CA 0.444 56.519 56.100 -0.042 0.000 1.006 306 R CB 0.172 30.388 30.300 -0.139 0.000 0.885 306 R HN 0.086 nan 8.270 nan 0.000 0.467 307 L N -0.464 120.743 121.223 -0.028 0.000 2.685 307 L HA 0.126 4.469 4.340 0.004 0.000 0.235 307 L C 2.050 178.788 176.870 -0.221 0.000 1.070 307 L CA 0.805 55.631 54.840 -0.023 0.000 0.888 307 L CB -0.146 41.972 42.059 0.098 0.000 1.203 307 L HN 0.027 nan 8.230 nan 0.000 0.499 308 R N -0.457 119.694 120.500 -0.583 0.000 2.139 308 R HA -0.101 4.242 4.340 0.004 0.000 0.243 308 R C 1.896 177.965 176.300 -0.384 0.000 1.145 308 R CA 1.607 57.192 56.100 -0.859 0.000 0.976 308 R CB -1.172 28.180 30.300 -1.580 0.000 0.866 308 R HN 0.235 nan 8.270 nan 0.000 0.449 309 G N 1.154 109.795 108.800 -0.266 0.000 2.552 309 G HA2 -0.270 3.693 3.960 0.004 0.000 0.216 309 G HA3 -0.270 3.693 3.960 0.004 0.000 0.216 309 G C 1.747 176.575 174.900 -0.121 0.000 1.240 309 G CA 1.230 46.243 45.100 -0.146 0.000 0.796 309 G HN 0.491 nan 8.290 nan 0.000 0.568 310 A N 0.498 123.259 122.820 -0.099 0.000 1.917 310 A HA 0.024 4.346 4.320 0.004 0.000 0.219 310 A C 1.667 179.183 177.584 -0.114 0.000 1.182 310 A CA 0.891 52.878 52.037 -0.083 0.000 0.633 310 A CB -0.479 18.488 19.000 -0.054 0.000 0.819 310 A HN 0.410 nan 8.150 nan 0.000 0.448 314 S N 2.531 118.064 115.700 -0.279 0.000 2.387 314 S HA -0.148 4.324 4.470 0.004 0.000 0.230 314 S C 1.929 176.407 174.600 -0.203 0.000 1.035 314 S CA 1.252 59.351 58.200 -0.168 0.000 1.014 314 S CB -0.622 62.515 63.200 -0.105 0.000 0.836 314 S HN 0.410 nan 8.310 nan 0.000 0.466 315 L N -0.178 120.839 121.223 -0.344 0.000 2.081 315 L HA -0.116 4.226 4.340 0.004 0.000 0.212 315 L C 2.485 179.270 176.870 -0.142 0.000 1.080 315 L CA 1.788 56.475 54.840 -0.255 0.000 0.754 315 L CB -0.815 41.086 42.059 -0.264 0.000 0.893 315 L HN 0.343 nan 8.230 nan 0.000 0.433 316 F N 0.267 120.229 119.950 0.020 0.000 2.014 316 F HA -0.221 4.309 4.527 0.004 0.000 0.295 316 F C 3.014 178.821 175.800 0.012 0.000 1.145 316 F CA 1.095 59.103 58.000 0.015 0.000 1.178 316 F CB -1.800 37.207 39.000 0.012 0.000 0.972 316 F HN 0.142 nan 8.300 nan 0.000 0.476 317 S N 0.323 116.115 115.700 0.153 0.000 2.409 317 S HA -0.319 4.154 4.470 0.004 0.000 0.237 317 S C 1.678 176.310 174.600 0.054 0.000 1.060 317 S CA 2.106 60.357 58.200 0.085 0.000 1.052 317 S CB -1.001 62.224 63.200 0.042 0.000 0.871 317 S HN 0.399 nan 8.310 nan 0.000 0.465 318 D N 1.733 122.152 120.400 0.031 0.000 2.077 318 D HA -0.036 4.607 4.640 0.004 0.000 0.196 318 D C 2.485 178.811 176.300 0.044 0.000 0.986 318 D CA 2.278 56.293 54.000 0.024 0.000 0.829 318 D CB -1.094 39.708 40.800 0.004 0.000 0.983 318 D HN 0.784 nan 8.370 nan 0.000 0.453 319 T N -1.162 113.433 114.554 0.068 0.000 3.051 319 T HA -0.025 4.328 4.350 0.004 0.000 0.269 319 T C 1.819 176.567 174.700 0.080 0.000 1.127 319 T CA 0.459 62.606 62.100 0.079 0.000 1.107 319 T CB -0.358 68.576 68.868 0.111 0.000 0.898 319 T HN 0.115 nan 8.240 nan 0.000 0.517 320 L N 1.582 122.859 121.223 0.091 0.000 2.592 320 L HA 0.194 4.537 4.340 0.004 0.000 0.227 320 L C 2.147 179.047 176.870 0.049 0.000 1.127 320 L CA 0.758 55.643 54.840 0.075 0.000 0.884 320 L CB -0.326 41.791 42.059 0.095 0.000 1.065 320 L HN 0.441 nan 8.230 nan 0.000 0.457 321 T N -3.491 111.088 114.554 0.042 0.000 3.085 321 T HA 0.631 4.984 4.350 0.004 0.000 0.264 321 T C 0.295 175.011 174.700 0.026 0.000 1.019 321 T CA 0.176 62.294 62.100 0.029 0.000 0.910 321 T CB 0.602 69.484 68.868 0.023 0.000 1.059 321 T HN 0.167 nan 8.240 nan 0.000 0.542 344 L N 1.986 123.208 121.223 -0.002 0.000 1.988 344 L HA 0.121 4.463 4.340 0.004 0.000 0.207 344 L C 2.194 179.057 176.870 -0.011 0.000 1.071 344 L CA 2.693 57.531 54.840 -0.004 0.000 0.744 344 L CB -0.761 41.296 42.059 -0.004 0.000 0.893 344 L HN 0.334 nan 8.230 nan 0.000 0.433 345 A N -1.038 121.773 122.820 -0.016 0.000 1.917 345 A HA -0.244 4.079 4.320 0.004 0.000 0.219 345 A C 2.354 179.926 177.584 -0.021 0.000 1.182 345 A CA 2.375 54.398 52.037 -0.024 0.000 0.633 345 A CB -1.112 17.872 19.000 -0.026 0.000 0.819 345 A HN 0.595 nan 8.150 nan 0.000 0.448 346 S N -0.867 114.825 115.700 -0.013 0.000 2.428 346 S HA -0.074 4.398 4.470 0.004 0.000 0.230 346 S C 1.889 176.489 174.600 -0.001 0.000 1.014 346 S CA 1.250 59.445 58.200 -0.008 0.000 0.957 346 S CB -0.166 63.031 63.200 -0.006 0.000 0.784 346 S HN 0.633 nan 8.310 nan 0.000 0.499 347 E N 2.167 122.367 120.200 -0.000 0.000 2.107 347 E HA 0.078 4.431 4.350 0.004 0.000 0.191 347 E C 2.040 178.646 176.600 0.010 0.000 0.982 347 E CA 1.086 57.489 56.400 0.005 0.000 0.809 347 E CB -0.550 29.152 29.700 0.003 0.000 0.756 347 E HN 0.367 nan 8.360 nan 0.000 0.459 348 A N 0.627 123.448 122.820 0.003 0.000 1.873 348 A HA -0.212 4.111 4.320 0.004 0.000 0.218 348 A C 2.221 179.832 177.584 0.044 0.000 1.193 348 A CA 1.767 53.810 52.037 0.009 0.000 0.629 348 A CB -1.025 17.966 19.000 -0.015 0.000 0.826 348 A HN 0.359 nan 8.150 nan 0.000 0.447 349 L N -0.470 120.765 121.223 0.020 0.000 2.042 349 L HA -0.158 4.185 4.340 0.004 0.000 0.210 349 L C 2.526 179.464 176.870 0.113 0.000 1.076 349 L CA 2.226 57.091 54.840 0.042 0.000 0.749 349 L CB -0.609 41.441 42.059 -0.015 0.000 0.893 349 L HN 0.456 nan 8.230 nan 0.000 0.432 350 R N -1.477 119.061 120.500 0.063 0.000 2.080 350 R HA -0.202 4.141 4.340 0.004 0.000 0.236 350 R C 2.573 178.908 176.300 0.059 0.000 1.137 350 R CA 1.794 57.926 56.100 0.053 0.000 0.943 350 R CB -0.488 29.829 30.300 0.027 0.000 0.846 350 R HN 0.427 nan 8.270 nan 0.000 0.431 351 S N -0.679 115.054 115.700 0.055 0.000 2.383 351 S HA -0.167 4.306 4.470 0.004 0.000 0.227 351 S C 0.753 175.384 174.600 0.051 0.000 1.026 351 S CA 0.567 58.788 58.200 0.035 0.000 0.981 351 S CB -0.348 62.863 63.200 0.018 0.000 0.818 351 S HN 0.365 nan 8.310 nan 0.000 0.472 355 I N 3.026 123.530 120.570 -0.110 0.000 2.377 355 I HA 0.782 4.954 4.170 0.004 0.000 0.293 355 I C -3.018 173.039 176.117 -0.101 0.000 0.987 355 I CA -2.191 59.044 61.300 -0.108 0.000 1.185 355 I CB 2.090 40.017 38.000 -0.122 0.000 1.341 355 I HN -0.096 nan 8.210 nan 0.000 0.455 356 P HA 0.446 nan 4.420 nan 0.000 0.282 356 P C -2.760 174.581 177.300 0.069 0.000 1.259 356 P CA -1.779 61.312 63.100 -0.015 0.000 0.826 356 P CB 0.534 32.233 31.700 -0.001 0.000 1.064 357 P HA 0.102 nan 4.420 nan 0.000 0.273 357 P C -0.394 176.981 177.300 0.125 0.000 1.250 357 P CA 0.316 63.469 63.100 0.089 0.000 0.793 357 P CB 0.249 31.955 31.700 0.010 0.000 1.011 358 T N -1.919 112.709 114.554 0.124 0.000 2.906 358 T HA 0.632 4.984 4.350 0.004 0.000 0.295 358 T C -0.769 173.986 174.700 0.092 0.000 1.061 358 T CA -0.859 61.326 62.100 0.142 0.000 1.000 358 T CB 1.262 70.281 68.868 0.252 0.000 1.103 358 T HN 0.284 nan 8.240 nan 0.000 0.486 359 L N 2.187 123.468 121.223 0.096 0.000 2.334 359 L HA 0.795 5.138 4.340 0.004 0.000 0.276 359 L C -1.381 175.576 176.870 0.146 0.000 1.014 359 L CA -0.928 53.969 54.840 0.095 0.000 0.815 359 L CB 1.671 43.766 42.059 0.058 0.000 1.268 359 L HN 0.867 nan 8.230 nan 0.000 0.428 360 Y N 3.221 123.535 120.300 0.022 0.000 2.462 360 Y HA 0.678 5.230 4.550 0.005 0.000 0.346 360 Y C -1.651 174.265 175.900 0.028 0.000 0.976 360 Y CA -0.785 57.331 58.100 0.027 0.000 1.044 360 Y CB 1.805 40.281 38.460 0.025 0.000 1.230 360 Y HN 0.687 nan 8.280 nan 0.000 0.455 361 D N 4.080 123.965 120.400 -0.859 0.000 2.936 361 D HA 0.171 4.814 4.640 0.004 0.000 0.238 361 D C -1.325 174.406 176.300 -0.949 0.000 1.248 361 D CA -0.477 53.055 54.000 -0.781 0.000 0.903 361 D CB 1.632 42.262 40.800 -0.284 0.000 1.544 361 D HN 0.727 nan 8.370 nan 0.000 0.543 362 Q N 2.371 121.714 119.800 -0.761 0.000 2.414 362 Q HA 0.026 4.368 4.340 0.004 0.000 0.288 362 Q C 0.192 176.122 176.000 -0.116 0.000 1.086 362 Q CA -0.367 55.268 55.803 -0.279 0.000 0.943 362 Q CB 0.501 29.225 28.738 -0.023 0.000 1.282 362 Q HN 0.499 nan 8.270 nan 0.000 0.438 363 Q N 0.821 120.618 119.800 -0.005 0.000 2.428 363 Q HA 0.142 4.485 4.340 0.004 0.000 0.276 363 Q C 0.609 176.628 176.000 0.032 0.000 1.059 363 Q CA 0.772 56.596 55.803 0.034 0.000 0.923 363 Q CB 0.192 28.971 28.738 0.069 0.000 1.283 363 Q HN 1.138 nan 8.270 nan 0.000 0.447 364 G N 1.435 110.261 108.800 0.044 0.000 2.160 364 G HA2 -0.273 3.690 3.960 0.004 0.000 0.251 364 G HA3 -0.273 3.690 3.960 0.004 0.000 0.251 364 G C -0.235 174.671 174.900 0.010 0.000 1.008 364 G CA 0.304 45.421 45.100 0.028 0.000 0.724 364 G HN 0.848 nan 8.290 nan 0.000 0.514 365 D N 0.512 120.917 120.400 0.008 0.000 2.362 365 D HA 0.572 5.215 4.640 0.004 0.000 0.242 365 D C 0.664 176.963 176.300 -0.002 0.000 1.132 365 D CA 0.723 54.723 54.000 -0.000 0.000 0.907 365 D CB 0.911 41.706 40.800 -0.008 0.000 1.195 365 D HN 0.770 nan 8.370 nan 0.000 0.429 366 A N 2.558 125.374 122.820 -0.007 0.000 2.260 366 A HA 0.591 4.914 4.320 0.004 0.000 0.308 366 A C -0.552 177.028 177.584 -0.007 0.000 1.254 366 A CA -0.422 51.604 52.037 -0.018 0.000 0.874 366 A CB 0.709 19.697 19.000 -0.019 0.000 1.153 366 A HN 0.364 nan 8.150 nan 0.000 0.527 367 V N 1.253 121.158 119.914 -0.016 0.000 3.226 367 V HA 0.787 4.909 4.120 0.004 0.000 0.304 367 V C -0.058 176.017 176.094 -0.030 0.000 1.336 367 V CA -0.261 62.044 62.300 0.007 0.000 1.066 367 V CB 2.632 34.488 31.823 0.054 0.000 1.087 367 V HN 1.031 nan 8.190 nan 0.000 0.451 368 S N 0.349 116.049 115.700 -0.002 0.000 2.685 368 S HA 0.822 5.294 4.470 0.004 0.000 0.282 368 S C -1.712 172.879 174.600 -0.016 0.000 1.159 368 S CA -0.523 57.654 58.200 -0.038 0.000 0.833 368 S CB 1.638 64.838 63.200 -0.001 0.000 1.151 368 S HN 0.491 nan 8.310 nan 0.000 0.485 369 I N 2.040 122.582 120.570 -0.047 0.000 2.533 369 I HA 0.407 4.580 4.170 0.004 0.000 0.290 369 I C -1.313 174.864 176.117 0.099 0.000 1.056 369 I CA -0.529 60.782 61.300 0.018 0.000 1.057 369 I CB 1.837 39.742 38.000 -0.158 0.000 1.240 369 I HN 0.579 nan 8.210 nan 0.000 0.423 370 F N 7.212 127.186 119.950 0.040 0.000 2.371 370 F HA 0.432 4.961 4.527 0.003 0.000 0.363 370 F C 0.048 175.880 175.800 0.052 0.000 1.122 370 F CA -0.618 57.407 58.000 0.042 0.000 1.129 370 F CB 0.860 39.892 39.000 0.054 0.000 1.173 370 F HN 0.095 nan 8.300 nan 0.000 0.489 371 V N 8.026 127.864 119.914 -0.127 0.000 2.450 371 V HA 0.031 4.153 4.120 0.004 0.000 0.281 371 V C 1.068 177.233 176.094 0.119 0.000 1.019 371 V CA 0.867 63.163 62.300 -0.006 0.000 1.062 371 V CB 0.281 32.057 31.823 -0.078 0.000 0.979 371 V HN 1.005 nan 8.190 nan 0.000 0.477 372 A N 6.337 129.296 122.820 0.231 0.000 2.072 372 A HA 0.165 4.488 4.320 0.004 0.000 0.216 372 A C 0.961 178.655 177.584 0.183 0.000 1.156 372 A CA 0.516 52.725 52.037 0.287 0.000 0.701 372 A CB 0.087 19.227 19.000 0.233 0.000 0.816 372 A HN 0.869 nan 8.150 nan 0.000 0.458 373 R N -0.632 119.940 120.500 0.120 0.000 2.668 373 R HA 0.417 4.760 4.340 0.004 0.000 0.272 373 R C -2.126 174.212 176.300 0.063 0.000 1.019 373 R CA -0.958 55.193 56.100 0.086 0.000 0.894 373 R CB 0.593 30.937 30.300 0.073 0.000 1.228 373 R HN -0.098 nan 8.270 nan 0.000 0.460 374 D N 2.583 123.015 120.400 0.053 0.000 2.493 374 D HA 0.114 4.756 4.640 0.004 0.000 0.240 374 D C -0.250 176.075 176.300 0.042 0.000 1.142 374 D CA 0.444 54.473 54.000 0.049 0.000 0.872 374 D CB 0.776 41.602 40.800 0.044 0.000 1.173 374 D HN 0.323 nan 8.370 nan 0.000 0.467 375 L N 2.605 123.870 121.223 0.070 0.000 2.294 375 L HA 0.249 4.591 4.340 0.004 0.000 0.283 375 L C 0.240 177.149 176.870 0.065 0.000 1.015 375 L CA -0.843 54.017 54.840 0.033 0.000 0.831 375 L CB 1.317 43.444 42.059 0.113 0.000 1.217 375 L HN 0.148 nan 8.230 nan 0.000 0.420 376 D N 2.621 122.977 120.400 -0.074 0.000 2.317 376 D HA 0.226 4.869 4.640 0.004 0.000 0.234 376 D C 0.055 176.287 176.300 -0.113 0.000 1.112 376 D CA -0.174 53.825 54.000 -0.001 0.000 0.840 376 D CB 1.075 41.861 40.800 -0.024 0.000 1.078 376 D HN 0.292 nan 8.370 nan 0.000 0.486 377 F N 1.564 121.534 119.950 0.033 0.000 2.695 377 F HA 0.063 4.592 4.527 0.004 0.000 0.303 377 F C 2.434 178.247 175.800 0.022 0.000 1.091 377 F CA -0.354 57.666 58.000 0.033 0.000 1.300 377 F CB 0.350 39.436 39.000 0.145 0.000 1.071 377 F HN 0.292 nan 8.300 nan 0.000 0.578 378 S N 0.511 116.303 115.700 0.153 0.000 2.414 378 S HA -0.281 4.192 4.470 0.004 0.000 0.241 378 S C 2.300 176.928 174.600 0.046 0.000 1.079 378 S CA 1.807 60.061 58.200 0.090 0.000 1.087 378 S CB -0.778 62.453 63.200 0.052 0.000 0.927 378 S HN 0.565 nan 8.310 nan 0.000 0.456 379 G N -0.974 107.826 108.800 0.000 0.000 3.088 379 G HA2 0.250 4.213 3.960 0.004 0.000 0.212 379 G HA3 0.250 4.213 3.960 0.004 0.000 0.212 379 G C 0.874 175.737 174.900 -0.061 0.000 1.173 379 G CA 0.274 45.358 45.100 -0.028 0.000 0.779 379 G HN 0.443 nan 8.290 nan 0.000 0.540 380 V N -1.308 118.554 119.914 -0.086 0.000 3.250 380 V HA 0.354 4.476 4.120 0.004 0.000 0.240 380 V C -0.216 175.718 176.094 -0.266 0.000 1.275 380 V CA 0.274 62.430 62.300 -0.240 0.000 1.206 380 V CB 0.132 31.716 31.823 -0.400 0.000 0.976 380 V HN 0.152 nan 8.190 nan 0.000 0.467 381 Y N -0.441 119.914 120.300 0.093 0.000 2.524 381 Y HA 0.745 5.297 4.550 0.004 0.000 0.344 381 Y C 0.215 176.139 175.900 0.040 0.000 1.012 381 Y CA -0.803 57.331 58.100 0.056 0.000 1.068 381 Y CB 1.972 40.458 38.460 0.042 0.000 1.249 381 Y HN -0.087 nan 8.280 nan 0.000 0.468 382 T N 1.357 116.042 114.554 0.219 0.000 2.778 382 T HA 0.729 5.081 4.350 0.004 0.000 0.293 382 T C -2.045 172.699 174.700 0.072 0.000 1.144 382 T CA -0.485 61.686 62.100 0.117 0.000 1.010 382 T CB 0.933 69.850 68.868 0.082 0.000 1.325 382 T HN 0.298 nan 8.240 nan 0.000 0.515 383 L N 1.622 122.871 121.223 0.044 0.000 2.346 383 L HA 0.941 5.284 4.340 0.004 0.000 0.274 383 L C -0.323 176.557 176.870 0.016 0.000 1.007 383 L CA -0.519 54.333 54.840 0.020 0.000 0.818 383 L CB 1.397 43.464 42.059 0.014 0.000 1.284 383 L HN 0.902 nan 8.230 nan 0.000 0.424 384 A N 1.228 124.053 122.820 0.007 0.000 2.574 384 A HA 0.673 4.995 4.320 0.004 0.000 0.297 384 A C -1.700 175.885 177.584 0.000 0.000 1.062 384 A CA -0.839 51.202 52.037 0.007 0.000 0.686 384 A CB 1.037 20.043 19.000 0.010 0.000 1.285 384 A HN 0.717 nan 8.150 nan 0.000 0.403 385 D N 1.552 121.952 120.400 0.001 0.000 2.308 385 D HA 0.478 5.121 4.640 0.004 0.000 0.251 385 D C 0.050 176.349 176.300 -0.002 0.000 1.127 385 D CA -0.171 53.827 54.000 -0.002 0.000 0.876 385 D CB 0.560 41.359 40.800 -0.002 0.000 1.176 385 D HN 0.616 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.698 118.700 -0.004 0.000 1.763 386 N HA 0.000 4.743 4.740 0.004 0.000 0.220 386 N CA 0.000 53.046 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