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_e 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 -1.328 113.226 114.554 0.000 0.000 2.928 172 T HA 0.579 4.927 4.350 -0.002 0.000 0.284 172 T C 0.346 175.046 174.700 0.000 0.000 1.008 172 T CA -0.103 61.998 62.100 0.000 0.000 1.057 172 T CB 1.520 70.388 68.868 0.000 0.000 1.018 172 T HN 0.451 nan 8.240 nan 0.000 0.493 173 S N 1.629 117.329 115.700 0.000 0.000 2.575 173 S HA -0.004 4.464 4.470 -0.002 0.000 0.295 173 S C 1.236 175.836 174.600 0.000 0.000 1.267 173 S CA 0.036 58.236 58.200 0.000 0.000 1.074 173 S CB -0.249 62.951 63.200 0.000 0.000 0.829 173 S HN 0.839 nan 8.310 nan 0.000 0.497 174 E N 3.880 124.080 120.200 0.000 0.000 2.038 174 E HA -0.134 4.214 4.350 -0.002 0.000 0.195 174 E C 2.220 178.820 176.600 0.000 0.000 1.000 174 E CA 1.319 57.719 56.400 0.000 0.000 0.803 174 E CB -0.745 28.955 29.700 0.000 0.000 0.750 174 E HN 0.945 nan 8.360 nan 0.000 0.448 175 G N 0.511 109.311 108.800 0.000 0.000 2.513 175 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.219 175 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.219 175 G C 1.676 176.577 174.900 0.000 0.000 1.160 175 G CA 1.209 46.309 45.100 0.000 0.000 0.767 175 G HN 0.276 nan 8.290 nan 0.000 0.571 176 S N -0.055 115.645 115.700 0.000 0.000 2.371 176 S HA -0.058 4.411 4.470 -0.002 0.000 0.224 176 S C 2.704 177.305 174.600 0.000 0.000 1.029 176 S CA 1.633 59.834 58.200 0.000 0.000 0.978 176 S CB -0.321 62.879 63.200 0.000 0.000 0.833 176 S HN 0.332 nan 8.310 nan 0.000 0.466 177 S N 1.495 117.196 115.700 0.000 0.000 2.382 177 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 177 S C 2.194 176.794 174.600 0.000 0.000 1.027 177 S CA 1.031 59.231 58.200 0.000 0.000 0.991 177 S CB -0.619 62.581 63.200 0.000 0.000 0.823 177 S HN 0.680 nan 8.310 nan 0.000 0.469 178 A N 1.386 124.206 122.820 0.000 0.000 1.902 178 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 178 A C 2.109 179.693 177.584 0.000 0.000 1.181 178 A CA 1.357 53.394 52.037 0.000 0.000 0.623 178 A CB -0.674 18.326 19.000 0.000 0.000 0.818 178 A HN 0.422 nan 8.150 nan 0.000 0.443 179 L N -0.398 120.825 121.223 0.001 0.000 2.093 179 L HA 0.027 4.365 4.340 -0.002 0.000 0.208 179 L C 2.574 179.444 176.870 0.001 0.000 1.085 179 L CA 2.032 56.873 54.840 0.001 0.000 0.755 179 L CB -0.765 41.295 42.059 0.001 0.000 0.904 179 L HN 0.325 nan 8.230 nan 0.000 0.435 180 A N -0.681 122.139 122.820 0.001 0.000 1.930 180 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 180 A C 2.440 180.024 177.584 0.001 0.000 1.175 180 A CA 1.701 53.739 52.037 0.001 0.000 0.627 180 A CB -0.537 18.463 19.000 0.001 0.000 0.815 180 A HN 0.474 nan 8.150 nan 0.000 0.443 181 K N 0.036 120.436 120.400 0.001 0.000 2.026 181 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 181 K C 1.559 178.160 176.600 0.001 0.000 1.048 181 K CA 1.795 58.082 56.287 0.001 0.000 0.929 181 K CB -0.293 32.207 32.500 0.000 0.000 0.713 181 K HN 0.626 nan 8.250 nan 0.000 0.439 182 N N 0.155 118.855 118.700 0.001 0.000 2.520 182 N HA -0.072 4.666 4.740 -0.002 0.000 0.185 182 N C 0.908 176.419 175.510 0.001 0.000 1.068 182 N CA 0.370 53.420 53.050 0.001 0.000 0.911 182 N CB 0.110 38.597 38.487 0.001 0.000 0.961 182 N HN 0.156 nan 8.380 nan 0.000 0.446 183 L N -0.038 121.186 121.223 0.001 0.000 2.611 183 L HA 0.116 4.455 4.340 -0.002 0.000 0.229 183 L C -0.098 176.773 176.870 0.001 0.000 1.137 183 L CA 0.283 55.124 54.840 0.001 0.000 0.901 183 L CB 0.207 42.266 42.059 0.001 0.000 1.098 183 L HN -0.029 nan 8.230 nan 0.000 0.456 184 T N 2.065 116.620 114.554 0.001 0.000 2.929 184 T HA 0.347 4.696 4.350 -0.002 0.000 0.331 184 T C -2.097 172.604 174.700 0.002 0.000 1.120 184 T CA -1.042 61.059 62.100 0.001 0.000 0.973 184 T CB 0.956 69.825 68.868 0.001 0.000 1.036 184 T HN -0.014 nan 8.240 nan 0.000 0.502 185 P HA 0.496 nan 4.420 nan 0.000 0.276 185 P C -0.728 176.573 177.300 0.002 0.000 1.244 185 P CA -0.727 62.375 63.100 0.002 0.000 0.801 185 P CB 0.696 32.398 31.700 0.002 0.000 1.006 186 A N 3.199 126.021 122.820 0.002 0.000 2.438 186 A HA 0.164 4.483 4.320 -0.002 0.000 0.280 186 A C 0.611 178.197 177.584 0.003 0.000 1.160 186 A CA -0.418 51.620 52.037 0.002 0.000 0.821 186 A CB -0.347 18.654 19.000 0.002 0.000 1.101 186 A HN 0.320 nan 8.150 nan 0.000 0.515 187 R N 2.748 123.250 120.500 0.003 0.000 2.401 187 R HA 0.163 4.502 4.340 -0.002 0.000 0.299 187 R C -0.358 175.944 176.300 0.004 0.000 1.064 187 R CA 0.048 56.150 56.100 0.003 0.000 1.000 187 R CB 0.296 30.598 30.300 0.003 0.000 0.973 187 R HN 0.680 nan 8.270 nan 0.000 0.438 188 L N 3.584 124.809 121.223 0.005 0.000 2.397 188 L HA 0.212 4.550 4.340 -0.002 0.000 0.271 188 L C 0.930 177.803 176.870 0.006 0.000 1.148 188 L CA -0.130 54.713 54.840 0.005 0.000 0.825 188 L CB 0.454 42.517 42.059 0.006 0.000 1.117 188 L HN 0.288 nan 8.230 nan 0.000 0.456 189 K N 2.121 122.524 120.400 0.006 0.000 2.350 189 K HA 0.364 4.683 4.320 -0.002 0.000 0.279 189 K C 0.124 176.728 176.600 0.007 0.000 1.027 189 K CA -0.474 55.817 56.287 0.006 0.000 0.969 189 K CB 1.149 33.654 32.500 0.007 0.000 0.954 189 K HN 0.705 nan 8.250 nan 0.000 0.474 190 A N 2.033 124.857 122.820 0.007 0.000 2.492 190 A HA 0.077 4.396 4.320 -0.002 0.000 0.236 190 A C 0.115 177.704 177.584 0.008 0.000 1.078 190 A CA 0.127 52.168 52.037 0.007 0.000 0.773 190 A CB 0.501 19.505 19.000 0.007 0.000 1.023 190 A HN 0.578 nan 8.150 nan 0.000 0.504 191 S N -0.109 115.596 115.700 0.009 0.000 2.521 191 S HA 0.565 5.034 4.470 -0.002 0.000 0.295 191 S C -0.430 174.176 174.600 0.010 0.000 1.098 191 S CA -0.755 57.452 58.200 0.010 0.000 0.999 191 S CB 0.745 63.953 63.200 0.012 0.000 1.034 191 S HN 0.659 nan 8.310 nan 0.000 0.483 192 R N 2.344 122.850 120.500 0.010 0.000 2.265 192 R HA 0.580 4.919 4.340 -0.002 0.000 0.319 192 R C 0.159 176.466 176.300 0.011 0.000 1.006 192 R CA -0.433 55.673 56.100 0.010 0.000 0.880 192 R CB 1.371 31.677 30.300 0.009 0.000 1.077 192 R HN 0.745 nan 8.270 nan 0.000 0.454 193 A N 2.141 124.968 122.820 0.011 0.000 2.425 193 A HA 0.530 4.848 4.320 -0.002 0.000 0.242 193 A C 0.375 177.966 177.584 0.012 0.000 1.077 193 A CA 0.269 52.313 52.037 0.012 0.000 0.781 193 A CB 0.642 19.648 19.000 0.011 0.000 1.020 193 A HN 0.830 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 0.682 4.641 3.960 -0.002 0.000 0.282 194 G HA3 0.682 4.641 3.960 -0.002 0.000 0.282 194 G C -0.589 174.319 174.900 0.013 0.000 1.343 194 G CA 0.201 45.309 45.100 0.013 0.000 0.895 194 G HN 1.922 nan 8.290 nan 0.000 0.557 198 N N 1.245 119.968 118.700 0.039 0.000 2.813 198 N HA 0.271 5.010 4.740 -0.002 0.000 0.282 198 N C -2.386 173.155 175.510 0.051 0.000 1.748 198 N CA -0.972 52.106 53.050 0.047 0.000 0.860 198 N CB 1.757 40.279 38.487 0.059 0.000 1.204 198 N HN 0.290 nan 8.380 nan 0.000 0.490 199 P HA -0.057 nan 4.420 nan 0.000 0.219 199 P C 1.025 178.348 177.300 0.039 0.000 1.146 199 P CA 1.054 64.177 63.100 0.037 0.000 0.808 199 P CB 0.485 32.200 31.700 0.025 0.000 0.779 200 S N -0.780 114.943 115.700 0.038 0.000 2.527 200 S HA 0.134 4.602 4.470 -0.002 0.000 0.222 200 S C 1.448 176.073 174.600 0.041 0.000 0.985 200 S CA 0.455 58.675 58.200 0.033 0.000 0.921 200 S CB -0.355 62.861 63.200 0.026 0.000 0.772 200 S HN 0.170 nan 8.310 nan 0.000 0.529 201 L N 1.133 122.401 121.223 0.075 0.000 3.122 201 L HA 0.287 4.626 4.340 -0.002 0.000 0.274 201 L C -0.462 176.529 176.870 0.201 0.000 1.222 201 L CA 0.043 54.960 54.840 0.128 0.000 1.028 201 L CB 0.803 42.949 42.059 0.145 0.000 1.386 201 L HN 0.045 nan 8.230 nan 0.000 0.578 202 T N -0.031 114.613 114.554 0.149 0.000 2.848 202 T HA 0.409 4.758 4.350 -0.002 0.000 0.285 202 T C -0.221 174.563 174.700 0.140 0.000 0.995 202 T CA -0.330 61.881 62.100 0.185 0.000 0.970 202 T CB 2.949 71.884 68.868 0.112 0.000 0.976 202 T HN -0.300 nan 8.240 nan 0.000 0.441 203 V N 6.698 126.732 119.914 0.201 0.000 2.334 203 V HA 0.341 4.460 4.120 -0.002 0.000 0.267 203 V C -1.878 174.266 176.094 0.082 0.000 1.040 203 V CA -1.686 60.680 62.300 0.109 0.000 0.866 203 V CB 0.676 32.577 31.823 0.130 0.000 1.019 203 V HN 0.676 nan 8.190 nan 0.000 0.468 204 P HA 0.273 nan 4.420 nan 0.000 0.278 204 P C -0.464 176.825 177.300 -0.019 0.000 1.258 204 P CA -0.862 62.251 63.100 0.021 0.000 0.811 204 P CB 0.994 32.702 31.700 0.014 0.000 1.063 205 K N 0.339 120.739 120.400 -0.001 0.000 2.569 205 K HA 0.100 4.419 4.320 -0.002 0.000 0.280 205 K C 1.289 177.807 176.600 -0.137 0.000 0.984 205 K CA 1.671 57.950 56.287 -0.013 0.000 1.064 205 K CB -0.733 31.810 32.500 0.072 0.000 0.866 205 K HN 0.911 nan 8.250 nan 0.000 0.492 206 G N 2.125 110.658 108.800 -0.445 0.000 2.258 206 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.233 206 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.233 206 G C 0.220 174.730 174.900 -0.650 0.000 1.006 206 G CA -0.006 44.647 45.100 -0.744 0.000 0.620 206 G HN 0.537 nan 8.290 nan 0.000 0.511 210 P HA 0.322 nan 4.420 nan 0.000 0.279 210 P C -0.859 176.347 177.300 -0.157 0.000 1.239 210 P CA -0.216 62.817 63.100 -0.112 0.000 0.789 210 P CB 1.967 33.617 31.700 -0.083 0.000 0.933 211 c N 2.253 120.752 118.600 -0.168 0.000 3.090 211 c HA 0.828 5.397 4.570 -0.002 0.000 0.305 211 c C 0.030 174.028 174.090 -0.154 0.000 1.292 211 c CA -0.228 55.968 56.329 -0.221 0.000 1.482 211 c CB 1.897 44.193 42.510 -0.357 0.000 1.897 211 c HN 0.731 nan 8.230 nan 0.000 0.469 212 G N 1.880 110.585 108.800 -0.158 0.000 2.557 212 G HA2 0.571 4.529 3.960 -0.002 0.000 0.310 212 G HA3 0.571 4.529 3.960 -0.002 0.000 0.310 212 G C -0.237 174.635 174.900 -0.046 0.000 1.328 212 G CA -0.067 44.978 45.100 -0.091 0.000 0.945 212 G HN 1.014 nan 8.290 nan 0.000 0.494 213 T N 0.484 115.056 114.554 0.030 0.000 2.928 213 T HA 0.400 4.749 4.350 -0.002 0.000 0.305 213 T C 1.507 176.296 174.700 0.147 0.000 1.035 213 T CA 0.290 62.465 62.100 0.125 0.000 1.145 213 T CB 1.811 70.764 68.868 0.141 0.000 0.963 213 T HN 0.540 nan 8.240 nan 0.000 0.545 214 G N 2.453 111.413 108.800 0.267 0.000 2.518 214 G HA2 0.135 4.094 3.960 -0.002 0.000 0.213 214 G HA3 0.135 4.094 3.960 -0.002 0.000 0.213 214 G C 0.758 175.778 174.900 0.199 0.000 1.226 214 G CA 0.288 45.576 45.100 0.314 0.000 0.822 214 G HN 1.085 nan 8.290 nan 0.000 0.546 215 T N 0.272 114.933 114.554 0.180 0.000 2.902 215 T HA 0.278 4.626 4.350 -0.002 0.000 0.301 215 T C 0.278 175.027 174.700 0.083 0.000 1.012 215 T CA -0.364 61.801 62.100 0.109 0.000 1.151 215 T CB 1.686 70.607 68.868 0.088 0.000 0.946 215 T HN 0.418 nan 8.240 nan 0.000 0.542 216 E N 1.656 121.894 120.200 0.063 0.000 2.461 216 E HA 0.205 4.553 4.350 -0.002 0.000 0.263 216 E C -0.677 175.932 176.600 0.014 0.000 1.143 216 E CA -0.447 55.970 56.400 0.028 0.000 0.994 216 E CB 0.404 30.159 29.700 0.093 0.000 0.973 216 E HN 0.699 nan 8.360 nan 0.000 0.457 217 L N 2.274 123.473 121.223 -0.039 0.000 2.401 217 L HA 0.494 4.833 4.340 -0.002 0.000 0.266 217 L C -1.746 175.144 176.870 0.034 0.000 0.991 217 L CA -0.630 54.196 54.840 -0.023 0.000 0.818 217 L CB 1.996 44.016 42.059 -0.065 0.000 1.321 217 L HN 0.544 nan 8.230 nan 0.000 0.413 218 D N 2.053 122.494 120.400 0.067 0.000 2.738 218 D HA 0.124 4.763 4.640 -0.002 0.000 0.218 218 D C 0.186 176.531 176.300 0.075 0.000 1.345 218 D CA -0.021 54.053 54.000 0.123 0.000 0.943 218 D CB 2.042 42.936 40.800 0.157 0.000 1.514 218 D HN 0.645 nan 8.370 nan 0.000 0.585 219 T N 0.275 114.873 114.554 0.072 0.000 3.317 219 T HA 0.037 4.385 4.350 -0.002 0.000 0.250 219 T C 1.312 176.041 174.700 0.048 0.000 1.106 219 T CA 0.471 62.600 62.100 0.047 0.000 0.986 219 T CB -0.223 68.671 68.868 0.044 0.000 1.010 219 T HN 0.249 nan 8.240 nan 0.000 0.560 220 T N 1.596 116.185 114.554 0.057 0.000 2.788 220 T HA 0.073 4.421 4.350 -0.002 0.000 0.268 220 T C 0.654 175.362 174.700 0.013 0.000 1.044 220 T CA 0.686 62.807 62.100 0.036 0.000 1.139 220 T CB -0.055 68.833 68.868 0.034 0.000 0.867 220 T HN 0.353 nan 8.240 nan 0.000 0.454 221 V N 2.665 122.588 119.914 0.015 0.000 2.588 221 V HA 0.368 4.487 4.120 -0.002 0.000 0.304 221 V C -2.450 173.646 176.094 0.003 0.000 1.042 221 V CA -2.251 60.052 62.300 0.004 0.000 0.877 221 V CB 1.776 33.601 31.823 0.004 0.000 0.996 221 V HN 0.104 nan 8.190 nan 0.000 0.425 222 P HA 0.504 nan 4.420 nan 0.000 0.268 222 P C 0.274 177.568 177.300 -0.011 0.000 1.205 222 P CA 0.423 63.519 63.100 -0.006 0.000 0.771 222 P CB 0.930 32.627 31.700 -0.006 0.000 0.858 223 G N 1.287 110.075 108.800 -0.021 0.000 2.562 223 G HA2 0.358 4.317 3.960 -0.002 0.000 0.190 223 G HA3 0.358 4.317 3.960 -0.002 0.000 0.190 223 G C -1.632 173.239 174.900 -0.048 0.000 1.196 223 G CA -0.442 44.642 45.100 -0.026 0.000 0.986 223 G HN 0.440 nan 8.290 nan 0.000 0.512 224 Q N -0.922 118.850 119.800 -0.046 0.000 2.351 224 Q HA 0.711 5.050 4.340 -0.002 0.000 0.273 224 Q C -0.532 175.428 176.000 -0.067 0.000 1.077 224 Q CA -0.741 55.024 55.803 -0.063 0.000 0.843 224 Q CB 2.893 31.610 28.738 -0.034 0.000 1.367 224 Q HN 0.706 nan 8.270 nan 0.000 0.449 225 V N -1.276 118.579 119.914 -0.099 0.000 3.040 225 V HA 0.925 5.044 4.120 -0.002 0.000 0.312 225 V C -0.742 175.432 176.094 0.133 0.000 1.115 225 V CA -1.008 61.266 62.300 -0.044 0.000 0.998 225 V CB 1.832 33.509 31.823 -0.243 0.000 1.042 225 V HN 0.846 nan 8.190 nan 0.000 0.433 226 S N 0.545 116.430 115.700 0.309 0.000 2.568 226 S HA 0.928 5.397 4.470 -0.002 0.000 0.293 226 S C -0.441 174.520 174.600 0.602 0.000 1.089 226 S CA -0.275 58.231 58.200 0.511 0.000 0.945 226 S CB 1.618 65.013 63.200 0.325 0.000 1.077 226 S HN 2.257 nan 8.310 nan 0.000 0.485 227 c N 0.771 119.643 118.600 0.454 0.000 3.241 227 c HA 0.893 5.461 4.570 -0.002 0.000 0.312 227 c C -0.810 173.223 174.090 -0.095 0.000 1.350 227 c CA -0.892 55.496 56.329 0.100 0.000 1.415 227 c CB 0.947 43.326 42.510 -0.217 0.000 1.770 227 c HN 1.268 nan 8.230 nan 0.000 0.466 228 R N 1.433 121.706 120.500 -0.378 0.000 2.494 228 R HA 0.686 5.025 4.340 -0.002 0.000 0.305 228 R C -0.960 175.089 176.300 -0.418 0.000 0.959 228 R CA -0.409 55.298 56.100 -0.655 0.000 0.864 228 R CB 1.627 31.224 30.300 -1.171 0.000 1.159 228 R HN 0.821 nan 8.270 nan 0.000 0.446 229 V N 3.693 123.396 119.914 -0.351 0.000 2.617 229 V HA -0.069 4.049 4.120 -0.002 0.000 0.304 229 V C 1.101 177.054 176.094 -0.235 0.000 1.040 229 V CA 0.742 62.886 62.300 -0.260 0.000 1.149 229 V CB 1.415 33.115 31.823 -0.206 0.000 0.914 229 V HN 0.968 nan 8.190 nan 0.000 0.487 230 S N 2.277 117.863 115.700 -0.190 0.000 2.458 230 S HA 0.083 4.552 4.470 -0.002 0.000 0.223 230 S C 0.488 175.016 174.600 -0.120 0.000 1.019 230 S CA 0.469 58.578 58.200 -0.153 0.000 0.937 230 S CB 0.085 63.209 63.200 -0.126 0.000 0.788 230 S HN 0.818 nan 8.310 nan 0.000 0.511 231 Q N 0.827 120.559 119.800 -0.114 0.000 2.522 231 Q HA 0.289 4.628 4.340 -0.002 0.000 0.285 231 Q C -2.122 173.821 176.000 -0.094 0.000 0.982 231 Q CA -0.703 55.050 55.803 -0.084 0.000 0.805 231 Q CB 1.180 29.885 28.738 -0.055 0.000 1.457 231 Q HN 0.032 nan 8.270 nan 0.000 0.394 232 D N 0.687 121.037 120.400 -0.083 0.000 2.399 232 D HA 0.274 4.913 4.640 -0.002 0.000 0.241 232 D C -0.499 175.725 176.300 -0.127 0.000 1.133 232 D CA 0.230 54.130 54.000 -0.166 0.000 0.890 232 D CB 1.000 41.652 40.800 -0.248 0.000 1.201 232 D HN 0.251 nan 8.370 nan 0.000 0.432 233 V N 2.501 122.280 119.914 -0.226 0.000 2.487 233 V HA 0.226 4.344 4.120 -0.002 0.000 0.298 233 V C -0.553 175.378 176.094 -0.272 0.000 1.028 233 V CA -0.770 61.450 62.300 -0.134 0.000 0.860 233 V CB 0.871 32.626 31.823 -0.113 0.000 0.991 233 V HN 0.390 nan 8.190 nan 0.000 0.427 234 Y N 1.765 121.984 120.300 -0.135 0.000 2.374 234 Y HA 0.445 4.994 4.550 -0.002 0.000 0.322 234 Y C 1.368 177.194 175.900 -0.124 0.000 1.275 234 Y CA -0.150 57.865 58.100 -0.140 0.000 1.307 234 Y CB 1.300 39.694 38.460 -0.110 0.000 1.282 234 Y HN 0.765 nan 8.280 nan 0.000 0.509 235 S N 0.460 116.181 115.700 0.034 0.000 2.592 235 S HA 0.092 4.560 4.470 -0.002 0.000 0.256 235 S C 1.401 176.019 174.600 0.030 0.000 1.369 235 S CA -0.303 57.903 58.200 0.009 0.000 0.984 235 S CB 0.528 63.733 63.200 0.009 0.000 0.919 235 S HN 0.897 nan 8.310 nan 0.000 0.576 236 A N 1.128 123.963 122.820 0.026 0.000 1.958 236 A HA -0.201 4.117 4.320 -0.002 0.000 0.221 236 A C 1.589 179.179 177.584 0.010 0.000 1.178 236 A CA 2.096 54.144 52.037 0.018 0.000 0.642 236 A CB -1.280 17.734 19.000 0.024 0.000 0.816 236 A HN 0.994 nan 8.150 nan 0.000 0.453 237 D N -3.300 117.107 120.400 0.012 0.000 2.349 237 D HA 0.341 4.980 4.640 -0.002 0.000 0.214 237 D C 1.145 177.436 176.300 -0.015 0.000 1.063 237 D CA 0.858 54.858 54.000 -0.001 0.000 0.847 237 D CB -0.451 40.350 40.800 0.001 0.000 0.933 237 D HN 0.827 nan 8.370 nan 0.000 0.513 238 G N 0.407 109.206 108.800 -0.002 0.000 2.179 238 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 238 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 238 G C 0.865 175.732 174.900 -0.055 0.000 0.977 238 G CA 0.528 45.601 45.100 -0.046 0.000 0.641 238 G HN 0.419 nan 8.290 nan 0.000 0.533 239 L N -0.542 120.694 121.223 0.022 0.000 2.408 239 L HA 0.331 4.670 4.340 -0.002 0.000 0.215 239 L C 0.739 177.677 176.870 0.112 0.000 1.081 239 L CA 0.439 55.295 54.840 0.027 0.000 0.840 239 L CB 0.307 42.369 42.059 0.004 0.000 1.002 239 L HN 0.133 nan 8.230 nan 0.000 0.468 240 V N 0.180 120.177 119.914 0.138 0.000 2.604 240 V HA 0.321 4.440 4.120 -0.002 0.000 0.305 240 V C 0.034 176.080 176.094 -0.081 0.000 1.043 240 V CA -0.806 61.517 62.300 0.038 0.000 0.888 240 V CB 2.184 33.974 31.823 -0.055 0.000 0.995 240 V HN 0.135 nan 8.190 nan 0.000 0.429 241 R N 2.992 123.271 120.500 -0.370 0.000 2.316 241 R HA 0.421 4.760 4.340 -0.002 0.000 0.314 241 R C 0.024 175.931 176.300 -0.656 0.000 1.069 241 R CA 0.056 55.645 56.100 -0.852 0.000 0.959 241 R CB 0.400 30.244 30.300 -0.759 0.000 0.987 241 R HN 0.778 nan 8.270 nan 0.000 0.446 242 L N 4.555 125.384 121.223 -0.657 0.000 2.600 242 L HA 0.279 4.618 4.340 -0.002 0.000 0.213 242 L C 0.327 176.775 176.870 -0.703 0.000 1.045 242 L CA 0.082 54.449 54.840 -0.789 0.000 0.863 242 L CB 0.440 41.934 42.059 -0.942 0.000 1.189 242 L HN 0.560 nan 8.230 nan 0.000 0.484 243 I N 1.068 121.353 120.570 -0.475 0.000 2.330 243 I HA 0.164 4.333 4.170 -0.002 0.000 0.286 243 I C -0.957 175.019 176.117 -0.235 0.000 1.025 243 I CA -0.509 60.644 61.300 -0.245 0.000 1.197 243 I CB 1.127 39.050 38.000 -0.128 0.000 1.358 243 I HN -0.025 nan 8.210 nan 0.000 0.467 244 D N 6.503 126.796 120.400 -0.178 0.000 2.304 244 D HA 0.094 4.733 4.640 -0.002 0.000 0.250 244 D C 0.204 176.413 176.300 -0.152 0.000 1.107 244 D CA -0.317 53.575 54.000 -0.179 0.000 0.885 244 D CB 1.145 41.867 40.800 -0.130 0.000 1.192 244 D HN 0.342 nan 8.370 nan 0.000 0.436 245 K N 0.729 121.034 120.400 -0.158 0.000 2.524 245 K HA 0.159 4.478 4.320 -0.002 0.000 0.279 245 K C 0.985 177.492 176.600 -0.155 0.000 0.993 245 K CA 0.838 57.035 56.287 -0.151 0.000 1.030 245 K CB 0.125 32.549 32.500 -0.126 0.000 0.891 245 K HN 0.607 nan 8.250 nan 0.000 0.488 246 G N 2.004 110.680 108.800 -0.207 0.000 2.194 246 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.236 246 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.236 246 G C -0.082 174.642 174.900 -0.293 0.000 0.987 246 G CA 0.167 45.115 45.100 -0.253 0.000 0.635 246 G HN 0.646 nan 8.290 nan 0.000 0.520 247 S N -0.107 115.468 115.700 -0.208 0.000 2.572 247 S HA 0.428 4.897 4.470 -0.002 0.000 0.279 247 S C -0.074 174.410 174.600 -0.194 0.000 1.341 247 S CA 0.068 58.195 58.200 -0.120 0.000 1.043 247 S CB 0.535 63.707 63.200 -0.046 0.000 0.887 247 S HN 0.335 nan 8.310 nan 0.000 0.516 248 W N 1.433 122.728 121.300 -0.009 0.000 2.417 248 W HA 0.540 5.199 4.660 -0.002 0.000 0.317 248 W C -0.792 175.728 176.519 0.002 0.000 1.121 248 W CA -0.621 56.721 57.345 -0.005 0.000 1.208 248 W CB 0.983 30.454 29.460 0.018 0.000 1.253 248 W HN 0.274 nan 8.180 nan 0.000 0.533 249 V N 3.715 123.801 119.914 0.287 0.000 2.555 249 V HA 0.323 4.441 4.120 -0.002 0.000 0.302 249 V C -0.220 176.115 176.094 0.403 0.000 1.038 249 V CA -1.000 61.429 62.300 0.214 0.000 0.887 249 V CB 1.521 33.303 31.823 -0.069 0.000 0.991 249 V HN 0.548 nan 8.190 nan 0.000 0.434 250 D N 2.788 123.412 120.400 0.373 0.000 2.362 250 D HA 0.724 5.363 4.640 -0.002 0.000 0.247 250 D C -0.153 176.350 176.300 0.337 0.000 1.050 250 D CA -0.309 53.891 54.000 0.332 0.000 0.839 250 D CB 2.907 43.805 40.800 0.163 0.000 1.283 250 D HN 0.719 nan 8.370 nan 0.000 0.477 251 G N 0.839 109.732 108.800 0.156 0.000 2.827 251 G HA2 0.555 4.514 3.960 -0.002 0.000 0.296 251 G HA3 0.555 4.514 3.960 -0.002 0.000 0.296 251 G C -1.666 173.084 174.900 -0.250 0.000 1.362 251 G CA -0.861 44.158 45.100 -0.135 0.000 0.809 251 G HN 0.692 nan 8.290 nan 0.000 0.522 252 Q N -1.161 118.446 119.800 -0.321 0.000 2.416 252 Q HA 0.680 5.018 4.340 -0.002 0.000 0.281 252 Q C -1.667 174.193 176.000 -0.234 0.000 1.067 252 Q CA -0.958 54.721 55.803 -0.206 0.000 0.809 252 Q CB 2.640 31.321 28.738 -0.095 0.000 1.418 252 Q HN 0.473 nan 8.270 nan 0.000 0.411 253 I N 2.081 122.560 120.570 -0.152 0.000 2.466 253 I HA 0.233 4.402 4.170 -0.002 0.000 0.279 253 I C 0.347 176.445 176.117 -0.033 0.000 1.033 253 I CA -0.649 60.588 61.300 -0.104 0.000 1.123 253 I CB 1.832 39.765 38.000 -0.113 0.000 1.237 253 I HN 0.943 nan 8.210 nan 0.000 0.460 254 T N 0.194 114.756 114.554 0.014 0.000 3.054 254 T HA 0.394 4.743 4.350 -0.002 0.000 0.255 254 T C 0.584 175.296 174.700 0.020 0.000 1.035 254 T CA -0.187 61.921 62.100 0.014 0.000 0.941 254 T CB 0.512 69.391 68.868 0.018 0.000 1.026 254 T HN 0.606 nan 8.240 nan 0.000 0.533 255 G N -0.715 108.105 108.800 0.034 0.000 2.949 255 G HA2 0.707 4.666 3.960 -0.002 0.000 0.285 255 G HA3 0.707 4.666 3.960 -0.002 0.000 0.285 255 G C -0.374 174.542 174.900 0.027 0.000 1.395 255 G CA -0.432 44.681 45.100 0.022 0.000 0.901 255 G HN 0.419 nan 8.290 nan 0.000 0.519 256 G N -1.356 107.457 108.800 0.022 0.000 2.971 256 G HA2 0.685 4.643 3.960 -0.002 0.000 0.235 256 G HA3 0.685 4.643 3.960 -0.002 0.000 0.235 256 G C -0.366 174.552 174.900 0.031 0.000 1.351 256 G CA -0.510 44.607 45.100 0.027 0.000 1.039 256 G HN 1.153 nan 8.290 nan 0.000 0.563 257 I N -2.813 117.777 120.570 0.033 0.000 2.863 257 I HA 0.813 4.982 4.170 -0.002 0.000 0.311 257 I C -0.510 175.621 176.117 0.023 0.000 1.026 257 I CA -1.117 60.202 61.300 0.032 0.000 1.077 257 I CB 2.234 40.257 38.000 0.038 0.000 1.262 257 I HN 0.200 nan 8.210 nan 0.000 0.461 258 K N 1.271 121.682 120.400 0.020 0.000 2.211 258 K HA 0.363 4.682 4.320 -0.002 0.000 0.237 258 K C -0.965 175.645 176.600 0.017 0.000 1.002 258 K CA -0.703 55.592 56.287 0.013 0.000 0.885 258 K CB 0.804 33.311 32.500 0.011 0.000 1.136 258 K HN 0.539 nan 8.250 nan 0.000 0.448 259 D N 0.187 120.597 120.400 0.016 0.000 2.443 259 D HA 0.140 4.778 4.640 -0.002 0.000 0.239 259 D C 0.967 177.286 176.300 0.031 0.000 1.136 259 D CA 1.392 55.408 54.000 0.027 0.000 0.879 259 D CB 1.041 41.867 40.800 0.042 0.000 1.195 259 D HN 0.739 nan 8.370 nan 0.000 0.443 260 G N 1.786 110.606 108.800 0.033 0.000 2.176 260 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.253 260 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.253 260 G C 0.134 175.050 174.900 0.027 0.000 0.979 260 G CA -0.008 45.111 45.100 0.030 0.000 0.641 260 G HN 0.528 nan 8.290 nan 0.000 0.530 261 Q N -1.039 118.777 119.800 0.027 0.000 2.377 261 Q HA 0.727 5.066 4.340 -0.002 0.000 0.271 261 Q C 0.226 176.244 176.000 0.030 0.000 1.077 261 Q CA -0.211 55.609 55.803 0.028 0.000 0.820 261 Q CB 2.178 30.933 28.738 0.029 0.000 1.347 261 Q HN 0.718 nan 8.270 nan 0.000 0.444 262 A N 2.225 125.063 122.820 0.030 0.000 2.605 262 A HA 0.315 4.634 4.320 -0.002 0.000 0.292 262 A C -0.213 177.390 177.584 0.032 0.000 1.055 262 A CA -0.233 51.823 52.037 0.031 0.000 0.969 262 A CB 0.247 19.265 19.000 0.029 0.000 1.236 262 A HN 0.733 nan 8.150 nan 0.000 0.534 263 R N -2.360 118.160 120.500 0.034 0.000 2.716 263 R HA 0.808 5.147 4.340 -0.002 0.000 0.271 263 R C -1.915 174.410 176.300 0.042 0.000 1.028 263 R CA -0.694 55.426 56.100 0.034 0.000 0.883 263 R CB 1.656 31.976 30.300 0.034 0.000 1.250 263 R HN 0.228 nan 8.270 nan 0.000 0.465 264 V N 1.976 121.913 119.914 0.039 0.000 2.760 264 V HA 0.492 4.611 4.120 -0.002 0.000 0.309 264 V C -1.112 175.020 176.094 0.063 0.000 1.077 264 V CA -0.988 61.345 62.300 0.056 0.000 0.910 264 V CB 1.832 33.674 31.823 0.032 0.000 1.008 264 V HN 0.704 nan 8.190 nan 0.000 0.424 265 F N 6.458 126.391 119.950 -0.028 0.000 2.608 265 F HA 0.468 4.993 4.527 -0.003 0.000 0.380 265 F C -0.189 175.563 175.800 -0.080 0.000 1.083 265 F CA 0.660 58.636 58.000 -0.039 0.000 1.266 265 F CB 0.692 39.670 39.000 -0.036 0.000 1.076 265 F HN 0.297 nan 8.300 nan 0.000 0.574 266 V N 7.927 127.281 119.914 -0.932 0.000 2.569 266 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 266 V C -1.029 174.471 176.094 -0.990 0.000 1.044 266 V CA -0.937 60.892 62.300 -0.784 0.000 0.874 266 V CB 1.496 32.951 31.823 -0.614 0.000 1.002 266 V HN 0.673 nan 8.190 nan 0.000 0.424 267 L N 5.356 126.162 121.223 -0.695 0.000 2.255 267 L HA 0.596 4.934 4.340 -0.002 0.000 0.289 267 L C -1.013 175.660 176.870 -0.329 0.000 1.046 267 L CA -0.254 54.361 54.840 -0.375 0.000 0.816 267 L CB 0.574 42.609 42.059 -0.039 0.000 1.197 267 L HN 0.646 nan 8.230 nan 0.000 0.427 268 W N 5.101 126.364 121.300 -0.062 0.000 2.338 268 W HA 0.355 5.013 4.660 -0.004 0.000 0.307 268 W C 1.109 177.638 176.519 0.016 0.000 1.167 268 W CA -0.281 57.057 57.345 -0.012 0.000 1.208 268 W CB 1.346 30.804 29.460 -0.003 0.000 1.228 268 W HN 0.679 nan 8.180 nan 0.000 0.499 269 E N 2.072 122.435 120.200 0.271 0.000 2.083 269 E HA 0.094 4.443 4.350 -0.002 0.000 0.193 269 E C 0.405 177.094 176.600 0.149 0.000 0.950 269 E CA 0.288 56.785 56.400 0.162 0.000 0.849 269 E CB 0.380 30.143 29.700 0.106 0.000 0.827 269 E HN 0.368 nan 8.360 nan 0.000 0.465 270 R N 0.489 121.084 120.500 0.159 0.000 2.744 270 R HA 0.452 4.791 4.340 -0.002 0.000 0.279 270 R C -1.287 175.093 176.300 0.135 0.000 0.977 270 R CA -0.527 55.644 56.100 0.118 0.000 0.906 270 R CB 1.277 31.629 30.300 0.088 0.000 1.197 270 R HN 0.051 nan 8.270 nan 0.000 0.463 271 I N 3.228 123.862 120.570 0.107 0.000 2.412 271 I HA 0.434 4.603 4.170 -0.002 0.000 0.296 271 I C -0.079 176.108 176.117 0.117 0.000 0.987 271 I CA -0.773 60.592 61.300 0.110 0.000 1.180 271 I CB 1.756 39.817 38.000 0.101 0.000 1.340 271 I HN 0.479 nan 8.210 nan 0.000 0.455 272 R N 5.214 125.799 120.500 0.141 0.000 2.476 272 R HA 0.266 4.604 4.340 -0.002 0.000 0.305 272 R C -0.955 175.432 176.300 0.145 0.000 0.965 272 R CA -0.659 55.523 56.100 0.137 0.000 0.867 272 R CB 1.235 31.620 30.300 0.140 0.000 1.176 272 R HN 0.624 nan 8.270 nan 0.000 0.447 273 N N 3.259 122.033 118.700 0.123 0.000 2.411 273 N HA -0.033 4.705 4.740 -0.002 0.000 0.259 273 N C -0.194 175.381 175.510 0.108 0.000 1.103 273 N CA -0.036 53.078 53.050 0.107 0.000 0.954 273 N CB 1.389 39.945 38.487 0.116 0.000 1.085 273 N HN 0.693 nan 8.380 nan 0.000 0.485 274 D N 2.543 123.015 120.400 0.120 0.000 2.340 274 D HA -0.063 4.575 4.640 -0.002 0.000 0.220 274 D C 0.881 177.232 176.300 0.085 0.000 1.039 274 D CA 0.808 54.883 54.000 0.125 0.000 0.866 274 D CB 0.113 41.031 40.800 0.198 0.000 0.913 274 D HN 0.553 nan 8.370 nan 0.000 0.523 275 Q N -0.590 119.250 119.800 0.066 0.000 2.187 275 Q HA -0.035 4.303 4.340 -0.002 0.000 0.199 275 Q C 0.864 176.897 176.000 0.055 0.000 0.957 275 Q CA 1.205 57.039 55.803 0.051 0.000 0.857 275 Q CB 0.306 29.064 28.738 0.033 0.000 0.929 275 Q HN 0.220 nan 8.270 nan 0.000 0.453 276 D N -2.168 118.274 120.400 0.069 0.000 2.461 276 D HA 0.101 4.739 4.640 -0.002 0.000 0.266 276 D C 0.914 177.251 176.300 0.062 0.000 1.085 276 D CA 1.039 55.087 54.000 0.079 0.000 0.887 276 D CB 0.895 41.769 40.800 0.124 0.000 1.309 276 D HN 0.250 nan 8.370 nan 0.000 0.498 277 G N 0.390 109.227 108.800 0.062 0.000 2.176 277 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.253 277 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.253 277 G C 0.505 175.427 174.900 0.036 0.000 0.979 277 G CA 0.631 45.758 45.100 0.044 0.000 0.641 277 G HN 0.344 nan 8.290 nan 0.000 0.530 278 T N 1.719 116.306 114.554 0.055 0.000 2.928 278 T HA 0.487 4.836 4.350 -0.002 0.000 0.305 278 T C 0.627 175.366 174.700 0.065 0.000 1.035 278 T CA 1.030 63.157 62.100 0.044 0.000 1.145 278 T CB 0.827 69.769 68.868 0.122 0.000 0.963 278 T HN 1.041 nan 8.240 nan 0.000 0.545 279 I N 0.047 120.625 120.570 0.014 0.000 2.619 279 I HA 0.856 5.025 4.170 -0.002 0.000 0.292 279 I C -0.972 175.115 176.117 -0.051 0.000 1.100 279 I CA -1.347 59.961 61.300 0.013 0.000 1.043 279 I CB 2.143 40.148 38.000 0.007 0.000 1.239 279 I HN 0.389 nan 8.210 nan 0.000 0.420 280 V N 4.362 124.255 119.914 -0.035 0.000 2.733 280 V HA 0.467 4.585 4.120 -0.002 0.000 0.306 280 V C -1.182 174.897 176.094 -0.025 0.000 1.084 280 V CA -0.415 61.823 62.300 -0.104 0.000 0.905 280 V CB 2.283 33.947 31.823 -0.265 0.000 1.010 280 V HN 0.811 nan 8.190 nan 0.000 0.424 281 N N 6.095 124.780 118.700 -0.026 0.000 2.402 281 N HA 0.255 4.994 4.740 -0.002 0.000 0.259 281 N C 1.097 176.623 175.510 0.027 0.000 1.167 281 N CA 0.119 53.179 53.050 0.016 0.000 0.949 281 N CB 1.074 39.568 38.487 0.012 0.000 1.212 281 N HN 0.849 nan 8.380 nan 0.000 0.493 282 I N -1.795 118.813 120.570 0.064 0.000 2.876 282 I HA 0.034 4.202 4.170 -0.002 0.000 0.264 282 I C -0.512 175.667 176.117 0.104 0.000 1.204 282 I CA 0.085 61.434 61.300 0.081 0.000 1.485 282 I CB -0.109 37.950 38.000 0.098 0.000 1.103 282 I HN 0.030 nan 8.210 nan 0.000 0.446 283 D N 3.025 123.492 120.400 0.111 0.000 2.916 283 D HA -0.160 4.479 4.640 -0.002 0.000 0.211 283 D C -0.241 176.146 176.300 0.145 0.000 1.260 283 D CA 0.878 54.949 54.000 0.119 0.000 0.711 283 D CB -0.724 40.130 40.800 0.091 0.000 0.915 283 D HN 0.460 nan 8.370 nan 0.000 0.391 284 S N -0.581 115.228 115.700 0.181 0.000 2.568 284 S HA 0.787 5.255 4.470 -0.002 0.000 0.293 284 S C 0.014 174.736 174.600 0.203 0.000 1.089 284 S CA -0.512 57.811 58.200 0.205 0.000 0.945 284 S CB 2.187 65.513 63.200 0.211 0.000 1.077 284 S HN 0.424 nan 8.310 nan 0.000 0.485 285 A N 1.277 124.202 122.820 0.174 0.000 2.354 285 A HA 0.683 5.001 4.320 -0.002 0.000 0.269 285 A C 0.679 178.370 177.584 0.178 0.000 1.109 285 A CA -0.234 51.820 52.037 0.028 0.000 0.800 285 A CB -0.152 18.864 19.000 0.028 0.000 1.045 285 A HN 0.885 nan 8.150 nan 0.000 0.489 286 G N 0.513 109.407 108.800 0.157 0.000 2.539 286 G HA2 0.523 4.482 3.960 -0.002 0.000 0.258 286 G HA3 0.523 4.482 3.960 -0.002 0.000 0.258 286 G C 0.166 175.164 174.900 0.163 0.000 1.202 286 G CA 0.523 45.844 45.100 0.369 0.000 0.851 286 G HN 1.384 nan 8.290 nan 0.000 0.556 287 T N -1.509 113.147 114.554 0.170 0.000 2.812 287 T HA 0.426 4.774 4.350 -0.002 0.000 0.294 287 T C 0.084 174.839 174.700 0.093 0.000 1.159 287 T CA -1.020 61.147 62.100 0.113 0.000 1.008 287 T CB 1.259 70.204 68.868 0.129 0.000 1.289 287 T HN 0.398 nan 8.240 nan 0.000 0.514 288 N N 0.783 119.524 118.700 0.069 0.000 2.142 288 N HA -0.028 4.711 4.740 -0.002 0.000 0.235 288 N C 1.496 177.033 175.510 0.046 0.000 1.248 288 N CA 0.592 53.673 53.050 0.052 0.000 0.855 288 N CB 0.039 38.556 38.487 0.049 0.000 1.079 288 N HN 0.667 nan 8.380 nan 0.000 0.454 289 S N 0.276 115.993 115.700 0.029 0.000 2.419 289 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 289 S C 1.586 176.202 174.600 0.026 0.000 1.016 289 S CA 0.803 59.014 58.200 0.018 0.000 0.974 289 S CB -0.034 63.171 63.200 0.008 0.000 0.786 289 S HN 0.427 nan 8.310 nan 0.000 0.492 290 L N 0.302 121.546 121.223 0.036 0.000 2.628 290 L HA 0.272 4.610 4.340 -0.002 0.000 0.229 290 L C 1.604 178.514 176.870 0.067 0.000 1.137 290 L CA 0.311 55.175 54.840 0.041 0.000 0.909 290 L CB -0.093 41.986 42.059 0.034 0.000 1.137 290 L HN 0.482 nan 8.230 nan 0.000 0.470 291 G N -0.058 108.794 108.800 0.086 0.000 2.175 291 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.244 291 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.244 291 G C 0.417 175.386 174.900 0.115 0.000 0.982 291 G CA 0.347 45.532 45.100 0.142 0.000 0.641 291 G HN 0.457 nan 8.290 nan 0.000 0.527 292 S N 0.069 115.811 115.700 0.071 0.000 2.603 292 S HA 0.767 5.236 4.470 -0.002 0.000 0.268 292 S C 0.673 175.297 174.600 0.041 0.000 1.317 292 S CA 0.538 58.764 58.200 0.043 0.000 1.012 292 S CB 1.846 65.067 63.200 0.035 0.000 0.926 292 S HN 1.915 nan 8.310 nan 0.000 0.539 293 A N 1.493 124.327 122.820 0.024 0.000 2.440 293 A HA 0.654 4.973 4.320 -0.002 0.000 0.251 293 A C 1.067 178.681 177.584 0.050 0.000 1.089 293 A CA 0.186 52.243 52.037 0.034 0.000 0.779 293 A CB -1.129 17.890 19.000 0.032 0.000 1.022 293 A HN 2.483 nan 8.150 nan 0.000 0.492 294 G N 0.651 109.475 108.800 0.041 0.000 2.692 294 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.686 294 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.686 294 G C -0.539 174.379 174.900 0.030 0.000 1.243 294 G CA -0.403 44.712 45.100 0.026 0.000 0.782 294 G HN 1.030 nan 8.290 nan 0.000 0.625 295 I N 2.739 123.318 120.570 0.016 0.000 2.371 295 I HA 0.250 4.418 4.170 -0.002 0.000 0.290 295 I C -1.731 174.398 176.117 0.021 0.000 1.028 295 I CA -1.882 59.437 61.300 0.032 0.000 1.345 295 I CB 1.605 39.626 38.000 0.035 0.000 1.407 295 I HN 0.209 nan 8.210 nan 0.000 0.501 296 P HA 0.228 nan 4.420 nan 0.000 0.272 296 P C -0.074 177.229 177.300 0.005 0.000 1.223 296 P CA -0.091 63.020 63.100 0.018 0.000 0.784 296 P CB 0.948 32.660 31.700 0.020 0.000 0.923 297 G N 0.553 109.360 108.800 0.012 0.000 2.749 297 G HA2 0.403 4.362 3.960 -0.002 0.000 0.300 297 G HA3 0.403 4.362 3.960 -0.002 0.000 0.300 297 G C -1.773 173.154 174.900 0.045 0.000 1.352 297 G CA -0.552 44.552 45.100 0.006 0.000 0.789 297 G HN 0.394 nan 8.290 nan 0.000 0.509 298 Q N -0.173 119.683 119.800 0.093 0.000 2.307 298 Q HA 0.535 4.874 4.340 -0.002 0.000 0.262 298 Q C -0.716 175.345 176.000 0.101 0.000 0.961 298 Q CA -0.607 55.268 55.803 0.120 0.000 0.882 298 Q CB 2.712 31.579 28.738 0.215 0.000 1.264 298 Q HN 0.262 nan 8.270 nan 0.000 0.446 299 V N 2.781 122.726 119.914 0.052 0.000 2.461 299 V HA 0.080 4.198 4.120 -0.002 0.000 0.275 299 V C -0.181 175.896 176.094 -0.027 0.000 1.047 299 V CA -0.282 62.031 62.300 0.021 0.000 0.955 299 V CB 1.307 33.139 31.823 0.015 0.000 0.988 299 V HN 0.676 nan 8.190 nan 0.000 0.471 300 D N 4.240 124.586 120.400 -0.090 0.000 2.373 300 D HA 0.451 5.089 4.640 -0.002 0.000 0.227 300 D C 0.698 176.774 176.300 -0.374 0.000 1.091 300 D CA -0.260 53.586 54.000 -0.257 0.000 0.840 300 D CB 1.939 42.526 40.800 -0.355 0.000 1.060 300 D HN 0.527 nan 8.370 nan 0.000 0.502 301 A N 3.817 126.502 122.820 -0.225 0.000 2.168 301 A HA 0.048 4.366 4.320 -0.002 0.000 0.215 301 A C 0.530 178.068 177.584 -0.076 0.000 1.152 301 A CA 0.812 52.783 52.037 -0.109 0.000 0.716 301 A CB -0.830 18.165 19.000 -0.009 0.000 0.794 301 A HN 0.914 nan 8.150 nan 0.000 0.465 305 E N 1.625 121.760 120.200 -0.107 0.000 2.160 305 E HA -0.163 4.185 4.350 -0.002 0.000 0.195 305 E C 1.739 178.220 176.600 -0.197 0.000 0.991 305 E CA 1.881 58.125 56.400 -0.260 0.000 0.810 305 E CB -0.330 29.315 29.700 -0.091 0.000 0.742 305 E HN 0.202 nan 8.360 nan 0.000 0.466 306 R N -0.490 119.969 120.500 -0.068 0.000 2.276 306 R HA 0.049 4.387 4.340 -0.002 0.000 0.203 306 R C 0.844 177.185 176.300 0.068 0.000 1.017 306 R CA 0.387 56.469 56.100 -0.031 0.000 1.010 306 R CB 0.229 30.455 30.300 -0.123 0.000 0.900 306 R HN 0.077 nan 8.270 nan 0.000 0.469 307 L N -0.461 120.746 121.223 -0.026 0.000 2.717 307 L HA 0.137 4.475 4.340 -0.002 0.000 0.239 307 L C 2.034 178.772 176.870 -0.219 0.000 1.086 307 L CA 0.786 55.612 54.840 -0.024 0.000 0.897 307 L CB -0.087 42.028 42.059 0.094 0.000 1.214 307 L HN 0.034 nan 8.230 nan 0.000 0.508 308 R N -0.489 119.671 120.500 -0.567 0.000 2.120 308 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 308 R C 1.900 177.970 176.300 -0.384 0.000 1.123 308 R CA 1.531 57.121 56.100 -0.850 0.000 0.975 308 R CB -1.073 28.255 30.300 -1.620 0.000 0.866 308 R HN 0.211 nan 8.270 nan 0.000 0.446 309 G N 1.234 109.875 108.800 -0.265 0.000 2.552 309 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.216 309 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.216 309 G C 1.741 176.572 174.900 -0.116 0.000 1.240 309 G CA 1.291 46.306 45.100 -0.142 0.000 0.796 309 G HN 0.491 nan 8.290 nan 0.000 0.568 310 A N 0.590 123.352 122.820 -0.096 0.000 1.892 310 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 310 A C 1.676 179.193 177.584 -0.111 0.000 1.188 310 A CA 0.956 52.945 52.037 -0.080 0.000 0.631 310 A CB -0.520 18.448 19.000 -0.052 0.000 0.822 310 A HN 0.414 nan 8.150 nan 0.000 0.447 314 S N 2.485 118.016 115.700 -0.282 0.000 2.383 314 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 314 S C 1.928 176.400 174.600 -0.213 0.000 1.030 314 S CA 1.188 59.285 58.200 -0.172 0.000 1.002 314 S CB -0.577 62.559 63.200 -0.107 0.000 0.829 314 S HN 0.410 nan 8.310 nan 0.000 0.467 315 L N -0.200 120.808 121.223 -0.358 0.000 2.127 315 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 315 L C 2.446 179.220 176.870 -0.159 0.000 1.089 315 L CA 1.714 56.394 54.840 -0.268 0.000 0.757 315 L CB -0.798 41.096 42.059 -0.275 0.000 0.899 315 L HN 0.348 nan 8.230 nan 0.000 0.434 316 F N 0.177 120.139 119.950 0.020 0.000 2.039 316 F HA -0.204 4.322 4.527 -0.002 0.000 0.294 316 F C 3.005 178.812 175.800 0.012 0.000 1.130 316 F CA 1.051 59.060 58.000 0.015 0.000 1.189 316 F CB -1.770 37.237 39.000 0.012 0.000 0.983 316 F HN 0.130 nan 8.300 nan 0.000 0.471 317 S N 0.320 116.111 115.700 0.152 0.000 2.409 317 S HA -0.318 4.150 4.470 -0.002 0.000 0.237 317 S C 1.678 176.310 174.600 0.053 0.000 1.060 317 S CA 2.128 60.378 58.200 0.083 0.000 1.052 317 S CB -0.978 62.246 63.200 0.040 0.000 0.871 317 S HN 0.394 nan 8.310 nan 0.000 0.465 318 D N 1.816 122.234 120.400 0.029 0.000 2.077 318 D HA -0.028 4.611 4.640 -0.002 0.000 0.196 318 D C 2.306 178.632 176.300 0.042 0.000 0.986 318 D CA 2.182 56.195 54.000 0.022 0.000 0.829 318 D CB -1.130 39.670 40.800 0.001 0.000 0.983 318 D HN 0.767 nan 8.370 nan 0.000 0.453 319 T N -0.381 114.212 114.554 0.066 0.000 3.219 319 T HA -0.047 4.301 4.350 -0.002 0.000 0.264 319 T C 1.815 176.560 174.700 0.075 0.000 1.178 319 T CA 0.112 62.259 62.100 0.077 0.000 1.057 319 T CB -0.241 68.693 68.868 0.110 0.000 0.919 319 T HN 0.002 nan 8.240 nan 0.000 0.545 320 L N 2.195 123.461 121.223 0.072 0.000 1.961 320 L HA -0.092 4.246 4.340 -0.002 0.000 0.209 320 L C 3.208 180.101 176.870 0.038 0.000 1.075 320 L CA 2.576 57.448 54.840 0.054 0.000 0.749 320 L CB -1.804 40.285 42.059 0.050 0.000 0.890 320 L HN 0.571 nan 8.230 nan 0.000 0.433 321 T N -1.409 113.164 114.554 0.032 0.000 2.653 321 T HA -0.124 4.225 4.350 -0.002 0.000 0.268 321 T C 0.937 175.651 174.700 0.023 0.000 1.035 321 T CA 1.179 63.293 62.100 0.023 0.000 1.154 321 T CB -0.457 68.422 68.868 0.019 0.000 0.862 321 T HN 0.345 nan 8.240 nan 0.000 0.441 344 L N 0.379 121.602 121.223 -0.001 0.000 2.013 344 L HA 0.233 4.571 4.340 -0.002 0.000 0.204 344 L C 1.939 178.803 176.870 -0.010 0.000 1.081 344 L CA 2.515 57.353 54.840 -0.003 0.000 0.751 344 L CB -0.647 41.410 42.059 -0.004 0.000 0.901 344 L HN 0.341 nan 8.230 nan 0.000 0.440 345 A N -0.948 121.863 122.820 -0.015 0.000 1.927 345 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 345 A C 2.338 179.910 177.584 -0.020 0.000 1.185 345 A CA 2.473 54.496 52.037 -0.023 0.000 0.639 345 A CB -1.164 17.820 19.000 -0.026 0.000 0.820 345 A HN 0.607 nan 8.150 nan 0.000 0.451 346 S N -0.850 114.842 115.700 -0.012 0.000 2.406 346 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 346 S C 1.906 176.506 174.600 0.001 0.000 1.020 346 S CA 1.249 59.445 58.200 -0.007 0.000 0.965 346 S CB -0.191 63.006 63.200 -0.005 0.000 0.798 346 S HN 0.625 nan 8.310 nan 0.000 0.488 347 E N 2.178 122.379 120.200 0.001 0.000 2.107 347 E HA 0.068 4.417 4.350 -0.002 0.000 0.191 347 E C 2.038 178.645 176.600 0.011 0.000 0.982 347 E CA 1.116 57.520 56.400 0.006 0.000 0.809 347 E CB -0.582 29.120 29.700 0.004 0.000 0.756 347 E HN 0.366 nan 8.360 nan 0.000 0.459 348 A N 0.681 123.504 122.820 0.005 0.000 1.859 348 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 348 A C 2.234 179.846 177.584 0.047 0.000 1.198 348 A CA 1.786 53.830 52.037 0.011 0.000 0.629 348 A CB -1.054 17.938 19.000 -0.014 0.000 0.830 348 A HN 0.358 nan 8.150 nan 0.000 0.446 349 L N -0.449 120.788 121.223 0.024 0.000 2.079 349 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 349 L C 2.532 179.472 176.870 0.117 0.000 1.081 349 L CA 2.218 57.088 54.840 0.050 0.000 0.752 349 L CB -0.607 41.447 42.059 -0.008 0.000 0.896 349 L HN 0.456 nan 8.230 nan 0.000 0.433 350 R N -1.559 118.980 120.500 0.065 0.000 2.083 350 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 350 R C 2.569 178.903 176.300 0.057 0.000 1.137 350 R CA 1.689 57.821 56.100 0.053 0.000 0.951 350 R CB -0.415 29.901 30.300 0.027 0.000 0.851 350 R HN 0.417 nan 8.270 nan 0.000 0.434 351 S N -0.692 115.042 115.700 0.056 0.000 2.383 351 S HA -0.152 4.316 4.470 -0.002 0.000 0.227 351 S C 0.730 175.360 174.600 0.050 0.000 1.026 351 S CA 0.445 58.665 58.200 0.035 0.000 0.981 351 S CB -0.311 62.900 63.200 0.018 0.000 0.818 351 S HN 0.361 nan 8.310 nan 0.000 0.472 355 I N 2.828 123.327 120.570 -0.118 0.000 2.378 355 I HA 0.784 4.953 4.170 -0.002 0.000 0.291 355 I C -3.048 173.003 176.117 -0.109 0.000 0.992 355 I CA -2.187 59.042 61.300 -0.117 0.000 1.154 355 I CB 2.164 40.085 38.000 -0.132 0.000 1.315 355 I HN -0.108 nan 8.210 nan 0.000 0.448 356 P HA 0.461 nan 4.420 nan 0.000 0.282 356 P C -2.776 174.562 177.300 0.063 0.000 1.259 356 P CA -1.801 61.286 63.100 -0.022 0.000 0.826 356 P CB 0.495 32.191 31.700 -0.007 0.000 1.064 357 P HA 0.116 nan 4.420 nan 0.000 0.273 357 P C -0.422 176.961 177.300 0.138 0.000 1.250 357 P CA 0.265 63.431 63.100 0.111 0.000 0.793 357 P CB 0.293 32.008 31.700 0.025 0.000 1.011 358 T N -1.880 112.763 114.554 0.149 0.000 2.906 358 T HA 0.629 4.977 4.350 -0.002 0.000 0.295 358 T C -0.755 174.004 174.700 0.099 0.000 1.061 358 T CA -0.856 61.335 62.100 0.152 0.000 1.000 358 T CB 1.250 70.266 68.868 0.246 0.000 1.103 358 T HN 0.266 nan 8.240 nan 0.000 0.486 359 L N 2.156 123.438 121.223 0.098 0.000 2.334 359 L HA 0.777 5.116 4.340 -0.002 0.000 0.276 359 L C -1.347 175.614 176.870 0.151 0.000 1.014 359 L CA -0.929 53.970 54.840 0.099 0.000 0.815 359 L CB 1.645 43.741 42.059 0.062 0.000 1.268 359 L HN 0.860 nan 8.230 nan 0.000 0.428 360 Y N 3.221 123.535 120.300 0.022 0.000 2.499 360 Y HA 0.675 5.224 4.550 -0.002 0.000 0.347 360 Y C -1.596 174.320 175.900 0.026 0.000 0.987 360 Y CA -0.780 57.335 58.100 0.025 0.000 1.044 360 Y CB 1.797 40.271 38.460 0.024 0.000 1.245 360 Y HN 0.681 nan 8.280 nan 0.000 0.461 361 D N 4.194 124.124 120.400 -0.783 0.000 2.936 361 D HA 0.161 4.799 4.640 -0.002 0.000 0.238 361 D C -1.339 174.398 176.300 -0.939 0.000 1.248 361 D CA -0.473 53.066 54.000 -0.768 0.000 0.903 361 D CB 1.536 42.166 40.800 -0.284 0.000 1.544 361 D HN 0.723 nan 8.370 nan 0.000 0.543 362 Q N 2.536 121.827 119.800 -0.848 0.000 2.354 362 Q HA -0.027 4.312 4.340 -0.002 0.000 0.310 362 Q C 0.165 176.084 176.000 -0.134 0.000 1.104 362 Q CA -0.243 55.373 55.803 -0.313 0.000 0.968 362 Q CB 0.466 29.176 28.738 -0.046 0.000 1.251 362 Q HN 0.492 nan 8.270 nan 0.000 0.411 363 Q N 1.186 120.976 119.800 -0.016 0.000 2.386 363 Q HA 0.148 4.486 4.340 -0.002 0.000 0.282 363 Q C 0.616 176.633 176.000 0.029 0.000 1.050 363 Q CA 0.889 56.711 55.803 0.030 0.000 0.918 363 Q CB 0.354 29.132 28.738 0.067 0.000 1.266 363 Q HN 1.151 nan 8.270 nan 0.000 0.423 364 G N 1.601 110.426 108.800 0.041 0.000 2.143 364 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.249 364 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.249 364 G C -0.237 174.669 174.900 0.009 0.000 0.981 364 G CA 0.174 45.291 45.100 0.029 0.000 0.665 364 G HN 0.831 nan 8.290 nan 0.000 0.528 365 D N 0.687 121.091 120.400 0.006 0.000 2.362 365 D HA 0.578 5.216 4.640 -0.002 0.000 0.242 365 D C 0.676 176.974 176.300 -0.003 0.000 1.132 365 D CA 0.720 54.718 54.000 -0.003 0.000 0.907 365 D CB 0.981 41.774 40.800 -0.013 0.000 1.195 365 D HN 0.790 nan 8.370 nan 0.000 0.429 366 A N 2.663 125.478 122.820 -0.008 0.000 2.269 366 A HA 0.566 4.884 4.320 -0.002 0.000 0.302 366 A C -0.501 177.078 177.584 -0.008 0.000 1.266 366 A CA -0.428 51.598 52.037 -0.018 0.000 0.894 366 A CB 0.590 19.578 19.000 -0.020 0.000 1.147 366 A HN 0.354 nan 8.150 nan 0.000 0.537 367 V N 1.431 121.335 119.914 -0.016 0.000 3.182 367 V HA 0.782 4.900 4.120 -0.002 0.000 0.308 367 V C 0.035 176.112 176.094 -0.028 0.000 1.240 367 V CA -0.298 62.006 62.300 0.008 0.000 1.063 367 V CB 2.677 34.533 31.823 0.054 0.000 1.076 367 V HN 0.972 nan 8.190 nan 0.000 0.446 368 S N 0.452 116.151 115.700 -0.001 0.000 2.697 368 S HA 0.812 5.280 4.470 -0.002 0.000 0.289 368 S C -1.536 173.050 174.600 -0.023 0.000 1.149 368 S CA -0.525 57.652 58.200 -0.038 0.000 0.850 368 S CB 1.621 64.821 63.200 -0.000 0.000 1.151 368 S HN 0.473 nan 8.310 nan 0.000 0.491 369 I N 2.018 122.551 120.570 -0.062 0.000 2.498 369 I HA 0.410 4.578 4.170 -0.002 0.000 0.290 369 I C -1.214 174.958 176.117 0.092 0.000 1.032 369 I CA -0.542 60.760 61.300 0.003 0.000 1.073 369 I CB 1.740 39.637 38.000 -0.171 0.000 1.251 369 I HN 0.556 nan 8.210 nan 0.000 0.426 370 F N 7.025 126.995 119.950 0.033 0.000 2.404 370 F HA 0.419 4.944 4.527 -0.003 0.000 0.358 370 F C 0.053 175.882 175.800 0.048 0.000 1.120 370 F CA -0.564 57.458 58.000 0.037 0.000 1.144 370 F CB 0.878 39.909 39.000 0.051 0.000 1.133 370 F HN 0.091 nan 8.300 nan 0.000 0.495 371 V N 8.061 127.896 119.914 -0.132 0.000 2.450 371 V HA 0.073 4.192 4.120 -0.002 0.000 0.281 371 V C 1.011 177.186 176.094 0.136 0.000 1.019 371 V CA 0.783 63.084 62.300 0.001 0.000 1.062 371 V CB 0.360 32.140 31.823 -0.071 0.000 0.979 371 V HN 1.005 nan 8.190 nan 0.000 0.477 372 A N 6.386 129.351 122.820 0.241 0.000 2.132 372 A HA 0.184 4.502 4.320 -0.002 0.000 0.213 372 A C 0.949 178.645 177.584 0.186 0.000 1.154 372 A CA 0.449 52.661 52.037 0.292 0.000 0.753 372 A CB 0.090 19.233 19.000 0.237 0.000 0.826 372 A HN 0.860 nan 8.150 nan 0.000 0.469 373 R N -0.647 119.929 120.500 0.126 0.000 2.643 373 R HA 0.415 4.754 4.340 -0.002 0.000 0.269 373 R C -2.129 174.212 176.300 0.068 0.000 1.037 373 R CA -0.939 55.215 56.100 0.090 0.000 0.894 373 R CB 0.607 30.953 30.300 0.077 0.000 1.238 373 R HN -0.089 nan 8.270 nan 0.000 0.459 374 D N 2.370 122.804 120.400 0.056 0.000 2.455 374 D HA 0.143 4.782 4.640 -0.002 0.000 0.241 374 D C -0.260 176.070 176.300 0.050 0.000 1.138 374 D CA 0.368 54.401 54.000 0.054 0.000 0.877 374 D CB 0.885 41.714 40.800 0.048 0.000 1.187 374 D HN 0.326 nan 8.370 nan 0.000 0.451 375 L N 2.475 123.746 121.223 0.081 0.000 2.294 375 L HA 0.227 4.565 4.340 -0.002 0.000 0.283 375 L C 0.141 177.063 176.870 0.088 0.000 1.015 375 L CA -0.852 54.021 54.840 0.055 0.000 0.831 375 L CB 1.348 43.502 42.059 0.157 0.000 1.217 375 L HN 0.151 nan 8.230 nan 0.000 0.420 376 D N 2.646 123.015 120.400 -0.050 0.000 2.317 376 D HA 0.209 4.847 4.640 -0.002 0.000 0.234 376 D C 0.066 176.306 176.300 -0.100 0.000 1.112 376 D CA -0.146 53.861 54.000 0.012 0.000 0.840 376 D CB 0.959 41.751 40.800 -0.013 0.000 1.078 376 D HN 0.277 nan 8.370 nan 0.000 0.486 377 F N 1.696 121.667 119.950 0.036 0.000 2.693 377 F HA 0.079 4.605 4.527 -0.001 0.000 0.303 377 F C 2.409 178.223 175.800 0.024 0.000 1.097 377 F CA -0.317 57.706 58.000 0.038 0.000 1.330 377 F CB 0.366 39.458 39.000 0.154 0.000 1.067 377 F HN 0.294 nan 8.300 nan 0.000 0.565 378 S N 0.357 116.142 115.700 0.142 0.000 2.392 378 S HA -0.232 4.237 4.470 -0.002 0.000 0.232 378 S C 2.342 176.968 174.600 0.042 0.000 1.041 378 S CA 1.681 59.934 58.200 0.088 0.000 1.026 378 S CB -0.616 62.616 63.200 0.052 0.000 0.845 378 S HN 0.561 nan 8.310 nan 0.000 0.465 379 G N -0.819 107.977 108.800 -0.005 0.000 2.985 379 G HA2 0.207 4.166 3.960 -0.002 0.000 0.209 379 G HA3 0.207 4.166 3.960 -0.002 0.000 0.209 379 G C 0.964 175.823 174.900 -0.068 0.000 1.165 379 G CA 0.278 45.358 45.100 -0.034 0.000 0.776 379 G HN 0.439 nan 8.290 nan 0.000 0.541 380 V N -1.165 118.690 119.914 -0.097 0.000 3.090 380 V HA 0.341 4.460 4.120 -0.002 0.000 0.237 380 V C 0.018 175.944 176.094 -0.280 0.000 1.209 380 V CA 0.256 62.407 62.300 -0.249 0.000 1.209 380 V CB 0.002 31.582 31.823 -0.405 0.000 0.971 380 V HN 0.148 nan 8.190 nan 0.000 0.477 381 Y N -0.165 120.193 120.300 0.098 0.000 2.487 381 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 381 Y C 0.301 176.228 175.900 0.045 0.000 1.076 381 Y CA -0.777 57.361 58.100 0.063 0.000 1.115 381 Y CB 1.826 40.317 38.460 0.052 0.000 1.235 381 Y HN -0.060 nan 8.280 nan 0.000 0.468 382 T N 1.452 116.141 114.554 0.224 0.000 2.812 382 T HA 0.702 5.050 4.350 -0.002 0.000 0.294 382 T C -1.923 172.827 174.700 0.083 0.000 1.159 382 T CA -0.520 61.654 62.100 0.124 0.000 1.008 382 T CB 0.845 69.764 68.868 0.084 0.000 1.289 382 T HN 0.282 nan 8.240 nan 0.000 0.514 383 L N 1.793 123.047 121.223 0.050 0.000 2.334 383 L HA 0.947 5.286 4.340 -0.002 0.000 0.273 383 L C -0.097 176.785 176.870 0.021 0.000 1.013 383 L CA -0.540 54.315 54.840 0.025 0.000 0.816 383 L CB 1.326 43.396 42.059 0.018 0.000 1.278 383 L HN 0.913 nan 8.230 nan 0.000 0.431 384 A N 1.014 123.840 122.820 0.012 0.000 2.574 384 A HA 0.667 4.986 4.320 -0.002 0.000 0.297 384 A C -1.696 175.890 177.584 0.003 0.000 1.062 384 A CA -0.845 51.198 52.037 0.010 0.000 0.686 384 A CB 1.021 20.029 19.000 0.013 0.000 1.285 384 A HN 0.717 nan 8.150 nan 0.000 0.403 385 D N 1.509 121.911 120.400 0.003 0.000 2.308 385 D HA 0.487 5.125 4.640 -0.002 0.000 0.251 385 D C 0.044 176.344 176.300 0.000 0.000 1.127 385 D CA -0.199 53.801 54.000 -0.000 0.000 0.876 385 D CB 0.606 41.405 40.800 -0.001 0.000 1.176 385 D HN 0.620 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667