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_P DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE TAXXXXXXXX XXXXXXXXXX XGQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 172 T N -1.367 113.187 114.554 0.000 0.000 2.928 172 T HA 0.580 4.929 4.350 -0.000 0.000 0.284 172 T C 0.335 175.035 174.700 0.000 0.000 1.008 172 T CA -0.129 61.971 62.100 0.000 0.000 1.057 172 T CB 1.549 70.417 68.868 0.000 0.000 1.018 172 T HN 0.424 nan 8.240 nan 0.000 0.493 173 S N 1.719 117.419 115.700 0.000 0.000 2.626 173 S HA -0.018 4.452 4.470 -0.000 0.000 0.303 173 S C 1.242 175.842 174.600 0.000 0.000 1.256 173 S CA 0.072 58.272 58.200 0.000 0.000 1.069 173 S CB -0.241 62.959 63.200 0.000 0.000 0.807 173 S HN 0.838 nan 8.310 nan 0.000 0.500 174 E N 3.838 124.038 120.200 -0.000 0.000 2.051 174 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 174 E C 2.216 178.816 176.600 -0.000 0.000 0.991 174 E CA 1.209 57.609 56.400 -0.000 0.000 0.799 174 E CB -0.675 29.024 29.700 -0.000 0.000 0.748 174 E HN 0.934 nan 8.360 nan 0.000 0.449 175 G N 0.651 109.451 108.800 0.000 0.000 2.491 175 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.218 175 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.218 175 G C 1.678 176.578 174.900 0.000 0.000 1.180 175 G CA 1.119 46.219 45.100 0.000 0.000 0.774 175 G HN 0.258 nan 8.290 nan 0.000 0.562 176 S N 0.014 115.714 115.700 0.000 0.000 2.370 176 S HA -0.123 4.346 4.470 -0.000 0.000 0.226 176 S C 2.730 177.330 174.600 0.000 0.000 1.033 176 S CA 1.901 60.101 58.200 0.000 0.000 1.011 176 S CB -0.366 62.835 63.200 0.000 0.000 0.852 176 S HN 0.348 nan 8.310 nan 0.000 0.457 177 S N 1.055 116.755 115.700 0.000 0.000 2.368 177 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 177 S C 2.216 176.816 174.600 0.000 0.000 1.029 177 S CA 0.981 59.181 58.200 0.000 0.000 0.988 177 S CB -0.605 62.595 63.200 0.000 0.000 0.838 177 S HN 0.676 nan 8.310 nan 0.000 0.462 178 A N 1.276 124.096 122.820 0.000 0.000 1.940 178 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 178 A C 2.108 179.692 177.584 0.000 0.000 1.176 178 A CA 1.410 53.447 52.037 0.000 0.000 0.631 178 A CB -0.645 18.355 19.000 -0.000 0.000 0.814 178 A HN 0.431 nan 8.150 nan 0.000 0.446 179 L N -0.457 120.766 121.223 0.000 0.000 2.072 179 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 179 L C 2.613 179.484 176.870 0.000 0.000 1.079 179 L CA 2.055 56.895 54.840 0.000 0.000 0.752 179 L CB -0.812 41.248 42.059 0.000 0.000 0.906 179 L HN 0.314 nan 8.230 nan 0.000 0.436 180 A N -0.423 122.398 122.820 0.000 0.000 1.902 180 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 180 A C 2.455 180.039 177.584 0.001 0.000 1.181 180 A CA 1.987 54.024 52.037 0.001 0.000 0.623 180 A CB -0.630 18.371 19.000 0.001 0.000 0.818 180 A HN 0.507 nan 8.150 nan 0.000 0.443 181 K N -0.111 120.289 120.400 0.000 0.000 2.057 181 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 181 K C 1.597 178.197 176.600 0.000 0.000 1.049 181 K CA 1.804 58.091 56.287 0.000 0.000 0.931 181 K CB -0.296 32.205 32.500 0.000 0.000 0.714 181 K HN 0.638 nan 8.250 nan 0.000 0.440 182 N N 0.027 118.727 118.700 0.000 0.000 2.512 182 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 182 N C 0.839 176.350 175.510 0.001 0.000 1.073 182 N CA 0.271 53.321 53.050 0.001 0.000 0.911 182 N CB 0.145 38.632 38.487 0.000 0.000 0.964 182 N HN 0.153 nan 8.380 nan 0.000 0.447 183 L N 0.042 121.265 121.223 0.001 0.000 2.628 183 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 183 L C -0.142 176.729 176.870 0.001 0.000 1.137 183 L CA 0.289 55.130 54.840 0.001 0.000 0.909 183 L CB 0.291 42.351 42.059 0.001 0.000 1.137 183 L HN -0.038 nan 8.230 nan 0.000 0.470 184 T N 1.989 116.543 114.554 0.001 0.000 2.874 184 T HA 0.363 4.713 4.350 -0.000 0.000 0.321 184 T C -2.152 172.549 174.700 0.001 0.000 1.075 184 T CA -1.022 61.079 62.100 0.001 0.000 0.966 184 T CB 1.206 70.074 68.868 0.001 0.000 1.001 184 T HN -0.023 nan 8.240 nan 0.000 0.476 185 P HA 0.535 nan 4.420 nan 0.000 0.279 185 P C -0.857 176.444 177.300 0.002 0.000 1.252 185 P CA -0.754 62.346 63.100 0.002 0.000 0.811 185 P CB 0.744 32.445 31.700 0.002 0.000 1.035 186 A N 3.074 125.895 122.820 0.002 0.000 2.395 186 A HA 0.183 4.502 4.320 -0.000 0.000 0.286 186 A C 0.597 178.183 177.584 0.002 0.000 1.193 186 A CA -0.484 51.554 52.037 0.002 0.000 0.852 186 A CB -0.321 18.680 19.000 0.002 0.000 1.118 186 A HN 0.313 nan 8.150 nan 0.000 0.524 187 R N 2.852 123.353 120.500 0.003 0.000 2.404 187 R HA 0.105 4.445 4.340 -0.000 0.000 0.315 187 R C -0.311 175.991 176.300 0.004 0.000 1.032 187 R CA 0.148 56.250 56.100 0.003 0.000 0.992 187 R CB 0.080 30.382 30.300 0.003 0.000 0.959 187 R HN 0.676 nan 8.270 nan 0.000 0.428 188 L N 3.680 124.905 121.223 0.004 0.000 2.426 188 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 188 L C 0.975 177.848 176.870 0.005 0.000 1.169 188 L CA 0.080 54.923 54.840 0.005 0.000 0.836 188 L CB 0.259 42.321 42.059 0.005 0.000 1.112 188 L HN 0.278 nan 8.230 nan 0.000 0.465 189 K N 2.227 122.630 120.400 0.006 0.000 2.350 189 K HA 0.354 4.674 4.320 -0.000 0.000 0.279 189 K C 0.179 176.783 176.600 0.007 0.000 1.027 189 K CA -0.474 55.817 56.287 0.006 0.000 0.969 189 K CB 1.063 33.566 32.500 0.006 0.000 0.954 189 K HN 0.712 nan 8.250 nan 0.000 0.474 190 A N 2.109 124.933 122.820 0.007 0.000 2.475 190 A HA 0.068 4.388 4.320 -0.000 0.000 0.239 190 A C 0.122 177.711 177.584 0.008 0.000 1.087 190 A CA 0.133 52.175 52.037 0.007 0.000 0.779 190 A CB 0.497 19.501 19.000 0.007 0.000 1.036 190 A HN 0.576 nan 8.150 nan 0.000 0.506 191 S N -0.257 115.448 115.700 0.009 0.000 2.500 191 S HA 0.567 5.037 4.470 -0.000 0.000 0.301 191 S C -0.396 174.210 174.600 0.010 0.000 1.092 191 S CA -0.735 57.471 58.200 0.010 0.000 1.030 191 S CB 0.735 63.942 63.200 0.012 0.000 1.031 191 S HN 0.655 nan 8.310 nan 0.000 0.483 192 R N 2.327 122.833 120.500 0.010 0.000 2.265 192 R HA 0.587 4.927 4.340 -0.000 0.000 0.319 192 R C 0.184 176.491 176.300 0.012 0.000 1.006 192 R CA -0.420 55.686 56.100 0.010 0.000 0.880 192 R CB 1.346 31.652 30.300 0.010 0.000 1.077 192 R HN 0.749 nan 8.270 nan 0.000 0.454 193 A N 2.152 124.978 122.820 0.011 0.000 2.466 193 A HA 0.517 4.836 4.320 -0.000 0.000 0.238 193 A C 0.410 178.002 177.584 0.012 0.000 1.074 193 A CA 0.395 52.440 52.037 0.012 0.000 0.774 193 A CB 0.561 19.568 19.000 0.012 0.000 1.015 193 A HN 0.839 nan 8.150 nan 0.000 0.498 194 G N -1.488 107.321 108.800 0.014 0.000 3.058 194 G HA2 0.662 4.622 3.960 -0.000 0.000 0.282 194 G HA3 0.662 4.622 3.960 -0.000 0.000 0.282 194 G C -0.621 174.288 174.900 0.014 0.000 1.248 194 G CA 0.260 45.368 45.100 0.013 0.000 0.822 194 G HN 1.937 nan 8.290 nan 0.000 0.579 198 N N 1.185 119.909 118.700 0.039 0.000 2.757 198 N HA 0.268 5.008 4.740 -0.000 0.000 0.296 198 N C -2.381 173.160 175.510 0.053 0.000 1.874 198 N CA -0.941 52.138 53.050 0.048 0.000 0.885 198 N CB 1.705 40.228 38.487 0.059 0.000 1.242 198 N HN 0.303 nan 8.380 nan 0.000 0.488 199 P HA -0.036 nan 4.420 nan 0.000 0.222 199 P C 0.985 178.310 177.300 0.042 0.000 1.147 199 P CA 0.994 64.117 63.100 0.039 0.000 0.790 199 P CB 0.473 32.189 31.700 0.027 0.000 0.780 200 S N -0.710 115.014 115.700 0.041 0.000 2.527 200 S HA 0.141 4.611 4.470 -0.000 0.000 0.222 200 S C 1.399 176.027 174.600 0.047 0.000 0.985 200 S CA 0.448 58.670 58.200 0.036 0.000 0.921 200 S CB -0.332 62.885 63.200 0.030 0.000 0.772 200 S HN 0.175 nan 8.310 nan 0.000 0.529 201 L N 1.109 122.379 121.223 0.078 0.000 3.267 201 L HA 0.297 4.636 4.340 -0.000 0.000 0.289 201 L C -0.460 176.532 176.870 0.203 0.000 1.260 201 L CA 0.025 54.943 54.840 0.131 0.000 1.034 201 L CB 0.846 42.995 42.059 0.149 0.000 1.413 201 L HN 0.029 nan 8.230 nan 0.000 0.594 202 T N 0.101 114.745 114.554 0.151 0.000 2.848 202 T HA 0.429 4.778 4.350 -0.000 0.000 0.285 202 T C -0.238 174.549 174.700 0.145 0.000 0.995 202 T CA -0.315 61.896 62.100 0.185 0.000 0.970 202 T CB 2.963 71.899 68.868 0.114 0.000 0.976 202 T HN -0.287 nan 8.240 nan 0.000 0.441 203 V N 6.864 126.901 119.914 0.205 0.000 2.348 203 V HA 0.372 4.492 4.120 -0.000 0.000 0.270 203 V C -1.918 174.227 176.094 0.085 0.000 1.037 203 V CA -1.707 60.659 62.300 0.110 0.000 0.872 203 V CB 0.884 32.783 31.823 0.126 0.000 1.002 203 V HN 0.675 nan 8.190 nan 0.000 0.464 204 P HA 0.304 nan 4.420 nan 0.000 0.281 204 P C -0.564 176.736 177.300 -0.001 0.000 1.264 204 P CA -0.918 62.200 63.100 0.030 0.000 0.824 204 P CB 1.099 32.812 31.700 0.022 0.000 1.092 205 K N 0.395 120.808 120.400 0.021 0.000 2.569 205 K HA 0.101 4.420 4.320 -0.000 0.000 0.280 205 K C 1.284 177.829 176.600 -0.091 0.000 0.984 205 K CA 1.672 57.973 56.287 0.024 0.000 1.064 205 K CB -0.731 31.831 32.500 0.104 0.000 0.866 205 K HN 0.909 nan 8.250 nan 0.000 0.492 206 G N 2.073 110.652 108.800 -0.368 0.000 2.217 206 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 206 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 206 G C 0.175 174.696 174.900 -0.631 0.000 0.990 206 G CA 0.077 44.735 45.100 -0.736 0.000 0.627 206 G HN 0.542 nan 8.290 nan 0.000 0.522 210 P HA 0.278 nan 4.420 nan 0.000 0.280 210 P C -0.802 176.401 177.300 -0.163 0.000 1.244 210 P CA -0.106 62.923 63.100 -0.118 0.000 0.784 210 P CB 1.877 33.525 31.700 -0.087 0.000 0.913 211 c N 2.453 120.948 118.600 -0.176 0.000 3.090 211 c HA 0.816 5.386 4.570 -0.000 0.000 0.305 211 c C 0.177 174.169 174.090 -0.163 0.000 1.292 211 c CA -0.227 55.963 56.329 -0.232 0.000 1.482 211 c CB 2.020 44.310 42.510 -0.366 0.000 1.897 211 c HN 0.734 nan 8.230 nan 0.000 0.469 212 G N 1.787 110.487 108.800 -0.166 0.000 2.557 212 G HA2 0.573 4.533 3.960 -0.000 0.000 0.310 212 G HA3 0.573 4.533 3.960 -0.000 0.000 0.310 212 G C -0.230 174.636 174.900 -0.057 0.000 1.328 212 G CA -0.082 44.959 45.100 -0.098 0.000 0.945 212 G HN 0.968 nan 8.290 nan 0.000 0.494 213 T N 0.377 114.945 114.554 0.023 0.000 2.930 213 T HA 0.410 4.760 4.350 -0.000 0.000 0.306 213 T C 1.480 176.265 174.700 0.142 0.000 1.045 213 T CA 0.299 62.472 62.100 0.121 0.000 1.134 213 T CB 1.861 70.814 68.868 0.142 0.000 0.961 213 T HN 0.538 nan 8.240 nan 0.000 0.545 214 G N 2.076 111.034 108.800 0.264 0.000 2.508 214 G HA2 0.160 4.119 3.960 -0.000 0.000 0.212 214 G HA3 0.160 4.119 3.960 -0.000 0.000 0.212 214 G C 0.732 175.754 174.900 0.203 0.000 1.206 214 G CA 0.241 45.533 45.100 0.319 0.000 0.822 214 G HN 1.060 nan 8.290 nan 0.000 0.550 215 T N 0.266 114.932 114.554 0.186 0.000 2.870 215 T HA 0.337 4.687 4.350 -0.000 0.000 0.300 215 T C 0.230 174.978 174.700 0.081 0.000 0.989 215 T CA -0.460 61.707 62.100 0.112 0.000 1.139 215 T CB 1.901 70.824 68.868 0.091 0.000 0.920 215 T HN 0.386 nan 8.240 nan 0.000 0.537 216 E N 1.711 121.947 120.200 0.060 0.000 2.485 216 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 216 E C -0.697 175.906 176.600 0.005 0.000 1.137 216 E CA -0.336 56.077 56.400 0.022 0.000 1.010 216 E CB 0.369 30.117 29.700 0.080 0.000 0.986 216 E HN 0.709 nan 8.360 nan 0.000 0.460 217 L N 2.559 123.749 121.223 -0.055 0.000 2.410 217 L HA 0.483 4.822 4.340 -0.000 0.000 0.270 217 L C -1.695 175.178 176.870 0.005 0.000 0.983 217 L CA -0.647 54.170 54.840 -0.038 0.000 0.822 217 L CB 1.933 43.950 42.059 -0.070 0.000 1.285 217 L HN 0.504 nan 8.230 nan 0.000 0.409 218 D N 2.473 122.905 120.400 0.053 0.000 2.763 218 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 218 D C 0.468 176.809 176.300 0.069 0.000 1.334 218 D CA -0.041 54.025 54.000 0.110 0.000 0.950 218 D CB 2.159 43.046 40.800 0.145 0.000 1.433 218 D HN 0.689 nan 8.370 nan 0.000 0.580 219 T N 0.202 114.796 114.554 0.067 0.000 3.215 219 T HA -0.018 4.331 4.350 -0.000 0.000 0.254 219 T C 1.409 176.139 174.700 0.050 0.000 1.149 219 T CA 0.658 62.786 62.100 0.046 0.000 1.042 219 T CB -0.226 68.667 68.868 0.042 0.000 0.966 219 T HN 0.263 nan 8.240 nan 0.000 0.534 220 T N 1.688 116.280 114.554 0.064 0.000 2.759 220 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 220 T C 0.670 175.383 174.700 0.021 0.000 1.042 220 T CA 0.843 62.971 62.100 0.047 0.000 1.140 220 T CB -0.148 68.748 68.868 0.047 0.000 0.864 220 T HN 0.364 nan 8.240 nan 0.000 0.455 221 V N 2.666 122.591 119.914 0.020 0.000 2.531 221 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 221 V C -2.452 173.645 176.094 0.004 0.000 1.034 221 V CA -2.264 60.041 62.300 0.007 0.000 0.865 221 V CB 1.743 33.570 31.823 0.006 0.000 0.995 221 V HN 0.104 nan 8.190 nan 0.000 0.424 222 P HA 0.486 nan 4.420 nan 0.000 0.266 222 P C 0.255 177.547 177.300 -0.012 0.000 1.195 222 P CA 0.442 63.539 63.100 -0.006 0.000 0.768 222 P CB 0.856 32.553 31.700 -0.005 0.000 0.838 223 G N 1.261 110.047 108.800 -0.023 0.000 2.604 223 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 223 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 223 G C -1.675 173.194 174.900 -0.052 0.000 1.208 223 G CA -0.487 44.596 45.100 -0.028 0.000 0.912 223 G HN 0.435 nan 8.290 nan 0.000 0.502 224 Q N -1.176 118.595 119.800 -0.049 0.000 2.359 224 Q HA 0.730 5.070 4.340 -0.000 0.000 0.275 224 Q C -0.497 175.463 176.000 -0.067 0.000 1.082 224 Q CA -0.744 55.019 55.803 -0.066 0.000 0.849 224 Q CB 2.810 31.527 28.738 -0.036 0.000 1.377 224 Q HN 0.763 nan 8.270 nan 0.000 0.452 225 V N -1.580 118.278 119.914 -0.094 0.000 3.078 225 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 225 V C -0.836 175.349 176.094 0.150 0.000 1.138 225 V CA -1.005 61.274 62.300 -0.035 0.000 1.007 225 V CB 1.822 33.506 31.823 -0.232 0.000 1.045 225 V HN 0.848 nan 8.190 nan 0.000 0.432 226 S N 0.534 116.428 115.700 0.324 0.000 2.568 226 S HA 0.944 5.413 4.470 -0.000 0.000 0.293 226 S C -0.385 174.573 174.600 0.597 0.000 1.089 226 S CA -0.270 58.247 58.200 0.528 0.000 0.945 226 S CB 1.600 65.014 63.200 0.355 0.000 1.077 226 S HN 2.287 nan 8.310 nan 0.000 0.485 227 c N 0.524 119.384 118.600 0.434 0.000 3.291 227 c HA 0.913 5.483 4.570 -0.000 0.000 0.316 227 c C -0.851 173.166 174.090 -0.123 0.000 1.391 227 c CA -0.917 55.458 56.329 0.078 0.000 1.394 227 c CB 0.987 43.351 42.510 -0.243 0.000 1.744 227 c HN 1.283 nan 8.230 nan 0.000 0.461 228 R N 1.205 121.457 120.500 -0.412 0.000 2.513 228 R HA 0.668 5.008 4.340 -0.000 0.000 0.301 228 R C -1.085 174.952 176.300 -0.438 0.000 0.968 228 R CA -0.399 55.291 56.100 -0.684 0.000 0.872 228 R CB 1.649 31.226 30.300 -1.204 0.000 1.177 228 R HN 0.833 nan 8.270 nan 0.000 0.444 229 V N 3.875 123.574 119.914 -0.357 0.000 2.584 229 V HA -0.089 4.031 4.120 -0.000 0.000 0.303 229 V C 1.131 177.082 176.094 -0.238 0.000 1.035 229 V CA 0.807 62.948 62.300 -0.265 0.000 1.172 229 V CB 1.328 33.026 31.823 -0.210 0.000 0.896 229 V HN 0.971 nan 8.190 nan 0.000 0.486 230 S N 2.273 117.857 115.700 -0.194 0.000 2.458 230 S HA 0.059 4.529 4.470 -0.000 0.000 0.223 230 S C 0.527 175.054 174.600 -0.121 0.000 1.019 230 S CA 0.568 58.675 58.200 -0.155 0.000 0.937 230 S CB 0.071 63.193 63.200 -0.129 0.000 0.788 230 S HN 0.832 nan 8.310 nan 0.000 0.511 231 Q N 0.791 120.523 119.800 -0.114 0.000 2.472 231 Q HA 0.273 4.613 4.340 -0.000 0.000 0.281 231 Q C -2.113 173.832 176.000 -0.092 0.000 0.997 231 Q CA -0.692 55.061 55.803 -0.084 0.000 0.828 231 Q CB 1.114 29.818 28.738 -0.056 0.000 1.443 231 Q HN 0.011 nan 8.270 nan 0.000 0.390 232 D N 0.779 121.132 120.400 -0.079 0.000 2.423 232 D HA 0.252 4.891 4.640 -0.000 0.000 0.238 232 D C -0.478 175.755 176.300 -0.111 0.000 1.142 232 D CA 0.328 54.238 54.000 -0.150 0.000 0.884 232 D CB 0.926 41.598 40.800 -0.213 0.000 1.199 232 D HN 0.265 nan 8.370 nan 0.000 0.438 233 V N 2.524 122.308 119.914 -0.217 0.000 2.487 233 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 233 V C -0.542 175.390 176.094 -0.271 0.000 1.028 233 V CA -0.787 61.435 62.300 -0.130 0.000 0.860 233 V CB 0.924 32.680 31.823 -0.112 0.000 0.991 233 V HN 0.388 nan 8.190 nan 0.000 0.427 234 Y N 1.613 121.833 120.300 -0.134 0.000 2.432 234 Y HA 0.469 5.019 4.550 -0.000 0.000 0.322 234 Y C 1.371 177.201 175.900 -0.117 0.000 1.246 234 Y CA -0.255 57.764 58.100 -0.136 0.000 1.268 234 Y CB 1.372 39.767 38.460 -0.107 0.000 1.276 234 Y HN 0.768 nan 8.280 nan 0.000 0.499 235 S N 0.338 116.064 115.700 0.043 0.000 2.612 235 S HA 0.127 4.597 4.470 -0.000 0.000 0.253 235 S C 1.362 175.983 174.600 0.035 0.000 1.346 235 S CA -0.289 57.920 58.200 0.015 0.000 0.976 235 S CB 0.406 63.615 63.200 0.015 0.000 0.949 235 S HN 0.865 nan 8.310 nan 0.000 0.584 236 A N 0.833 123.671 122.820 0.030 0.000 1.986 236 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 236 A C 1.559 179.151 177.584 0.014 0.000 1.171 236 A CA 1.846 53.896 52.037 0.022 0.000 0.640 236 A CB -1.149 17.867 19.000 0.027 0.000 0.811 236 A HN 0.953 nan 8.150 nan 0.000 0.451 237 D N -3.324 117.086 120.400 0.016 0.000 2.369 237 D HA 0.329 4.969 4.640 -0.000 0.000 0.211 237 D C 1.144 177.438 176.300 -0.009 0.000 1.077 237 D CA 0.816 54.818 54.000 0.003 0.000 0.842 237 D CB -0.430 40.373 40.800 0.005 0.000 0.947 237 D HN 0.750 nan 8.370 nan 0.000 0.509 238 G N 0.447 109.252 108.800 0.009 0.000 2.159 238 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 238 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 238 G C 0.806 175.681 174.900 -0.040 0.000 0.977 238 G CA 0.540 45.623 45.100 -0.029 0.000 0.652 238 G HN 0.415 nan 8.290 nan 0.000 0.531 239 L N -0.701 120.544 121.223 0.036 0.000 2.463 239 L HA 0.350 4.690 4.340 -0.000 0.000 0.219 239 L C 0.669 177.619 176.870 0.133 0.000 1.088 239 L CA 0.305 55.169 54.840 0.040 0.000 0.849 239 L CB 0.399 42.464 42.059 0.011 0.000 1.012 239 L HN 0.116 nan 8.230 nan 0.000 0.468 240 V N 0.409 120.414 119.914 0.152 0.000 2.540 240 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 240 V C 0.065 176.085 176.094 -0.123 0.000 1.035 240 V CA -0.782 61.540 62.300 0.037 0.000 0.873 240 V CB 2.058 33.852 31.823 -0.050 0.000 0.992 240 V HN 0.149 nan 8.190 nan 0.000 0.428 241 R N 3.052 123.306 120.500 -0.411 0.000 2.370 241 R HA 0.392 4.732 4.340 -0.000 0.000 0.309 241 R C 0.051 175.958 176.300 -0.655 0.000 1.059 241 R CA 0.182 55.760 56.100 -0.870 0.000 0.981 241 R CB 0.404 30.250 30.300 -0.758 0.000 0.972 241 R HN 0.779 nan 8.270 nan 0.000 0.437 242 L N 4.392 125.222 121.223 -0.656 0.000 2.678 242 L HA 0.274 4.613 4.340 -0.000 0.000 0.211 242 L C 0.257 176.702 176.870 -0.708 0.000 1.043 242 L CA -0.031 54.346 54.840 -0.772 0.000 0.881 242 L CB 0.421 41.934 42.059 -0.910 0.000 1.361 242 L HN 0.553 nan 8.230 nan 0.000 0.484 243 I N 1.322 121.599 120.570 -0.488 0.000 2.306 243 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 243 I C -0.902 175.071 176.117 -0.240 0.000 1.036 243 I CA -0.454 60.691 61.300 -0.260 0.000 1.221 243 I CB 1.015 38.932 38.000 -0.138 0.000 1.385 243 I HN -0.005 nan 8.210 nan 0.000 0.472 244 D N 6.756 127.046 120.400 -0.182 0.000 2.308 244 D HA 0.075 4.715 4.640 -0.000 0.000 0.251 244 D C 0.232 176.442 176.300 -0.150 0.000 1.127 244 D CA -0.307 53.586 54.000 -0.178 0.000 0.876 244 D CB 1.040 41.761 40.800 -0.131 0.000 1.176 244 D HN 0.334 nan 8.370 nan 0.000 0.446 245 K N 0.835 121.142 120.400 -0.156 0.000 2.530 245 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 245 K C 1.004 177.513 176.600 -0.151 0.000 1.004 245 K CA 0.947 57.145 56.287 -0.148 0.000 1.071 245 K CB 0.049 32.476 32.500 -0.122 0.000 0.876 245 K HN 0.635 nan 8.250 nan 0.000 0.487 246 G N 2.109 110.787 108.800 -0.203 0.000 2.175 246 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.244 246 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.244 246 G C -0.033 174.702 174.900 -0.276 0.000 0.982 246 G CA 0.176 45.129 45.100 -0.246 0.000 0.641 246 G HN 0.649 nan 8.290 nan 0.000 0.527 247 S N -0.310 115.271 115.700 -0.199 0.000 2.573 247 S HA 0.425 4.895 4.470 -0.000 0.000 0.277 247 S C -0.050 174.437 174.600 -0.188 0.000 1.346 247 S CA 0.113 58.245 58.200 -0.114 0.000 1.034 247 S CB 0.572 63.742 63.200 -0.050 0.000 0.879 247 S HN 0.339 nan 8.310 nan 0.000 0.528 248 W N 1.207 122.499 121.300 -0.012 0.000 2.496 248 W HA 0.551 5.211 4.660 -0.000 0.000 0.327 248 W C -0.908 175.610 176.519 -0.001 0.000 1.086 248 W CA -0.635 56.705 57.345 -0.008 0.000 1.222 248 W CB 1.095 30.565 29.460 0.015 0.000 1.304 248 W HN 0.277 nan 8.180 nan 0.000 0.547 249 V N 3.727 123.826 119.914 0.307 0.000 2.540 249 V HA 0.288 4.408 4.120 -0.000 0.000 0.302 249 V C -0.260 176.073 176.094 0.398 0.000 1.035 249 V CA -0.997 61.431 62.300 0.213 0.000 0.873 249 V CB 1.450 33.220 31.823 -0.089 0.000 0.992 249 V HN 0.540 nan 8.190 nan 0.000 0.428 250 D N 3.022 123.638 120.400 0.361 0.000 2.256 250 D HA 0.715 5.355 4.640 -0.000 0.000 0.246 250 D C -0.098 176.409 176.300 0.344 0.000 1.042 250 D CA -0.289 53.910 54.000 0.332 0.000 0.841 250 D CB 2.865 43.764 40.800 0.165 0.000 1.223 250 D HN 0.707 nan 8.370 nan 0.000 0.470 251 G N 0.895 109.798 108.800 0.173 0.000 2.827 251 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 251 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 251 G C -1.657 173.078 174.900 -0.275 0.000 1.362 251 G CA -0.889 44.121 45.100 -0.150 0.000 0.809 251 G HN 0.683 nan 8.290 nan 0.000 0.522 252 Q N -1.065 118.526 119.800 -0.347 0.000 2.379 252 Q HA 0.685 5.025 4.340 -0.000 0.000 0.278 252 Q C -1.631 174.214 176.000 -0.258 0.000 1.068 252 Q CA -0.933 54.737 55.803 -0.222 0.000 0.816 252 Q CB 2.659 31.331 28.738 -0.110 0.000 1.387 252 Q HN 0.464 nan 8.270 nan 0.000 0.413 253 I N 2.167 122.633 120.570 -0.172 0.000 2.411 253 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 253 I C 0.334 176.427 176.117 -0.040 0.000 1.012 253 I CA -0.628 60.602 61.300 -0.118 0.000 1.119 253 I CB 1.919 39.847 38.000 -0.120 0.000 1.261 253 I HN 0.964 nan 8.210 nan 0.000 0.448 254 T N 0.281 114.842 114.554 0.010 0.000 3.040 254 T HA 0.346 4.696 4.350 -0.000 0.000 0.266 254 T C 0.592 175.305 174.700 0.021 0.000 1.005 254 T CA -0.198 61.911 62.100 0.014 0.000 0.906 254 T CB 0.633 69.514 68.868 0.021 0.000 1.082 254 T HN 0.597 nan 8.240 nan 0.000 0.531 255 G N -0.485 108.337 108.800 0.037 0.000 2.816 255 G HA2 0.709 4.669 3.960 -0.000 0.000 0.288 255 G HA3 0.709 4.669 3.960 -0.000 0.000 0.288 255 G C -0.258 174.659 174.900 0.028 0.000 1.334 255 G CA -0.437 44.678 45.100 0.025 0.000 0.978 255 G HN 0.417 nan 8.290 nan 0.000 0.493 256 G N -1.345 107.469 108.800 0.023 0.000 2.990 256 G HA2 0.660 4.620 3.960 -0.000 0.000 0.208 256 G HA3 0.660 4.620 3.960 -0.000 0.000 0.208 256 G C -0.259 174.660 174.900 0.030 0.000 1.334 256 G CA -0.555 44.562 45.100 0.028 0.000 1.024 256 G HN 1.110 nan 8.290 nan 0.000 0.574 257 I N -2.855 117.734 120.570 0.032 0.000 2.863 257 I HA 0.819 4.989 4.170 -0.000 0.000 0.311 257 I C -0.595 175.534 176.117 0.020 0.000 1.026 257 I CA -1.109 60.209 61.300 0.029 0.000 1.077 257 I CB 2.210 40.230 38.000 0.033 0.000 1.262 257 I HN 0.185 nan 8.210 nan 0.000 0.461 258 K N 1.400 121.810 120.400 0.017 0.000 2.238 258 K HA 0.348 4.668 4.320 -0.000 0.000 0.239 258 K C -1.006 175.602 176.600 0.014 0.000 0.987 258 K CA -0.715 55.578 56.287 0.010 0.000 0.857 258 K CB 0.985 33.490 32.500 0.008 0.000 1.154 258 K HN 0.540 nan 8.250 nan 0.000 0.439 259 D N 0.401 120.808 120.400 0.012 0.000 2.478 259 D HA 0.074 4.714 4.640 -0.000 0.000 0.234 259 D C 1.026 177.343 176.300 0.028 0.000 1.154 259 D CA 1.669 55.682 54.000 0.023 0.000 0.874 259 D CB 0.809 41.632 40.800 0.038 0.000 1.198 259 D HN 0.760 nan 8.370 nan 0.000 0.455 260 G N 1.658 110.477 108.800 0.030 0.000 2.159 260 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.256 260 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.256 260 G C 0.084 174.999 174.900 0.024 0.000 0.977 260 G CA 0.068 45.184 45.100 0.028 0.000 0.652 260 G HN 0.534 nan 8.290 nan 0.000 0.531 261 Q N -1.156 118.659 119.800 0.024 0.000 2.375 261 Q HA 0.719 5.059 4.340 -0.000 0.000 0.271 261 Q C 0.148 176.165 176.000 0.027 0.000 1.074 261 Q CA -0.215 55.603 55.803 0.026 0.000 0.808 261 Q CB 2.221 30.975 28.738 0.027 0.000 1.327 261 Q HN 0.737 nan 8.270 nan 0.000 0.441 262 A N 2.394 125.232 122.820 0.029 0.000 2.605 262 A HA 0.344 4.664 4.320 -0.000 0.000 0.292 262 A C -0.252 177.351 177.584 0.032 0.000 1.055 262 A CA -0.238 51.818 52.037 0.030 0.000 0.969 262 A CB 0.224 19.241 19.000 0.029 0.000 1.236 262 A HN 0.731 nan 8.150 nan 0.000 0.534 263 R N -2.280 118.241 120.500 0.035 0.000 2.692 263 R HA 0.775 5.115 4.340 -0.000 0.000 0.269 263 R C -1.987 174.340 176.300 0.045 0.000 1.030 263 R CA -0.633 55.489 56.100 0.036 0.000 0.882 263 R CB 1.515 31.838 30.300 0.039 0.000 1.250 263 R HN 0.233 nan 8.270 nan 0.000 0.465 264 V N 2.278 122.219 119.914 0.044 0.000 2.876 264 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 264 V C -1.107 175.033 176.094 0.076 0.000 1.085 264 V CA -1.009 61.328 62.300 0.062 0.000 0.945 264 V CB 1.890 33.734 31.823 0.035 0.000 1.017 264 V HN 0.701 nan 8.190 nan 0.000 0.428 265 F N 6.110 126.042 119.950 -0.030 0.000 2.529 265 F HA 0.565 5.092 4.527 -0.000 0.000 0.365 265 F C -0.263 175.488 175.800 -0.082 0.000 1.102 265 F CA 0.380 58.356 58.000 -0.040 0.000 1.271 265 F CB 0.869 39.847 39.000 -0.038 0.000 1.120 265 F HN 0.285 nan 8.300 nan 0.000 0.579 266 V N 7.753 127.112 119.914 -0.925 0.000 2.569 266 V HA 0.275 4.394 4.120 -0.000 0.000 0.301 266 V C -1.099 174.363 176.094 -1.053 0.000 1.044 266 V CA -0.911 60.904 62.300 -0.808 0.000 0.874 266 V CB 1.497 32.946 31.823 -0.622 0.000 1.002 266 V HN 0.688 nan 8.190 nan 0.000 0.424 267 L N 5.346 126.100 121.223 -0.782 0.000 2.264 267 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 267 L C -0.948 175.697 176.870 -0.375 0.000 1.039 267 L CA -0.279 54.288 54.840 -0.455 0.000 0.829 267 L CB 0.494 42.480 42.059 -0.121 0.000 1.211 267 L HN 0.648 nan 8.230 nan 0.000 0.427 268 W N 4.955 126.204 121.300 -0.085 0.000 2.322 268 W HA 0.319 4.979 4.660 -0.000 0.000 0.307 268 W C 1.146 177.669 176.519 0.007 0.000 1.220 268 W CA -0.236 57.095 57.345 -0.024 0.000 1.210 268 W CB 1.232 30.684 29.460 -0.012 0.000 1.223 268 W HN 0.674 nan 8.180 nan 0.000 0.511 269 E N 2.135 122.501 120.200 0.275 0.000 2.121 269 E HA 0.110 4.459 4.350 -0.000 0.000 0.194 269 E C 0.336 177.027 176.600 0.150 0.000 0.940 269 E CA 0.213 56.710 56.400 0.161 0.000 0.884 269 E CB 0.354 30.115 29.700 0.102 0.000 0.874 269 E HN 0.358 nan 8.360 nan 0.000 0.471 270 R N 0.644 121.241 120.500 0.161 0.000 2.686 270 R HA 0.449 4.789 4.340 -0.000 0.000 0.286 270 R C -1.237 175.146 176.300 0.137 0.000 0.969 270 R CA -0.516 55.656 56.100 0.121 0.000 0.898 270 R CB 1.293 31.648 30.300 0.091 0.000 1.183 270 R HN 0.082 nan 8.270 nan 0.000 0.456 271 I N 3.628 124.264 120.570 0.110 0.000 2.359 271 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 271 I C -0.006 176.182 176.117 0.119 0.000 0.987 271 I CA -0.621 60.746 61.300 0.112 0.000 1.225 271 I CB 1.623 39.686 38.000 0.105 0.000 1.366 271 I HN 0.443 nan 8.210 nan 0.000 0.466 272 R N 5.524 126.109 120.500 0.141 0.000 2.451 272 R HA 0.254 4.594 4.340 -0.000 0.000 0.307 272 R C -0.844 175.544 176.300 0.147 0.000 0.965 272 R CA -0.657 55.525 56.100 0.137 0.000 0.865 272 R CB 1.118 31.503 30.300 0.141 0.000 1.174 272 R HN 0.612 nan 8.270 nan 0.000 0.455 273 N N 3.164 121.938 118.700 0.123 0.000 2.430 273 N HA -0.040 4.700 4.740 -0.000 0.000 0.265 273 N C -0.171 175.405 175.510 0.109 0.000 1.100 273 N CA 0.013 53.127 53.050 0.106 0.000 0.961 273 N CB 1.371 39.928 38.487 0.115 0.000 1.075 273 N HN 0.677 nan 8.380 nan 0.000 0.478 274 D N 2.474 122.945 120.400 0.119 0.000 2.339 274 D HA -0.060 4.580 4.640 -0.000 0.000 0.217 274 D C 0.912 177.262 176.300 0.084 0.000 1.050 274 D CA 0.790 54.864 54.000 0.124 0.000 0.856 274 D CB 0.086 41.002 40.800 0.194 0.000 0.922 274 D HN 0.554 nan 8.370 nan 0.000 0.518 275 Q N -0.585 119.254 119.800 0.066 0.000 2.187 275 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 275 Q C 0.847 176.880 176.000 0.055 0.000 0.957 275 Q CA 1.188 57.021 55.803 0.050 0.000 0.857 275 Q CB 0.316 29.074 28.738 0.033 0.000 0.929 275 Q HN 0.208 nan 8.270 nan 0.000 0.453 276 D N -2.276 118.165 120.400 0.068 0.000 2.457 276 D HA 0.104 4.744 4.640 -0.000 0.000 0.254 276 D C 0.895 177.233 176.300 0.064 0.000 1.097 276 D CA 0.981 55.028 54.000 0.079 0.000 0.870 276 D CB 0.916 41.789 40.800 0.122 0.000 1.253 276 D HN 0.248 nan 8.370 nan 0.000 0.500 277 G N 0.474 109.311 108.800 0.063 0.000 2.179 277 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 277 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 277 G C 0.526 175.449 174.900 0.039 0.000 0.977 277 G CA 0.696 45.824 45.100 0.046 0.000 0.641 277 G HN 0.342 nan 8.290 nan 0.000 0.533 278 T N 1.864 116.453 114.554 0.058 0.000 2.902 278 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 278 T C 0.707 175.448 174.700 0.069 0.000 1.012 278 T CA 0.997 63.126 62.100 0.047 0.000 1.151 278 T CB 0.710 69.656 68.868 0.129 0.000 0.946 278 T HN 0.959 nan 8.240 nan 0.000 0.542 279 I N 0.253 120.833 120.570 0.017 0.000 2.647 279 I HA 0.876 5.046 4.170 -0.000 0.000 0.295 279 I C -0.875 175.216 176.117 -0.044 0.000 1.078 279 I CA -1.357 59.954 61.300 0.017 0.000 1.048 279 I CB 2.117 40.122 38.000 0.008 0.000 1.239 279 I HN 0.364 nan 8.210 nan 0.000 0.421 280 V N 4.196 124.093 119.914 -0.027 0.000 2.733 280 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 280 V C -1.138 174.945 176.094 -0.018 0.000 1.084 280 V CA -0.445 61.798 62.300 -0.095 0.000 0.905 280 V CB 2.262 33.943 31.823 -0.238 0.000 1.010 280 V HN 0.811 nan 8.190 nan 0.000 0.424 281 N N 6.074 124.761 118.700 -0.022 0.000 2.402 281 N HA 0.254 4.994 4.740 -0.000 0.000 0.259 281 N C 1.082 176.610 175.510 0.030 0.000 1.167 281 N CA 0.103 53.165 53.050 0.019 0.000 0.949 281 N CB 1.061 39.556 38.487 0.014 0.000 1.212 281 N HN 0.842 nan 8.380 nan 0.000 0.493 282 I N -1.797 118.813 120.570 0.067 0.000 2.876 282 I HA 0.044 4.213 4.170 -0.000 0.000 0.264 282 I C -0.488 175.692 176.117 0.106 0.000 1.204 282 I CA 0.136 61.487 61.300 0.085 0.000 1.485 282 I CB -0.074 37.988 38.000 0.103 0.000 1.103 282 I HN 0.031 nan 8.210 nan 0.000 0.446 283 D N 2.955 123.423 120.400 0.113 0.000 2.829 283 D HA -0.153 4.486 4.640 -0.000 0.000 0.219 283 D C -0.245 176.140 176.300 0.142 0.000 1.239 283 D CA 0.892 54.962 54.000 0.116 0.000 0.685 283 D CB -0.790 40.063 40.800 0.089 0.000 0.950 283 D HN 0.490 nan 8.370 nan 0.000 0.398 284 S N -0.732 115.075 115.700 0.177 0.000 2.634 284 S HA 0.814 5.283 4.470 -0.000 0.000 0.296 284 S C 0.014 174.733 174.600 0.198 0.000 1.104 284 S CA -0.501 57.821 58.200 0.202 0.000 0.920 284 S CB 2.224 65.553 63.200 0.214 0.000 1.111 284 S HN 0.396 nan 8.310 nan 0.000 0.493 285 A N 1.055 123.982 122.820 0.179 0.000 2.331 285 A HA 0.687 5.007 4.320 -0.000 0.000 0.283 285 A C 0.660 178.362 177.584 0.198 0.000 1.142 285 A CA -0.329 51.736 52.037 0.047 0.000 0.812 285 A CB -0.164 18.875 19.000 0.064 0.000 1.074 285 A HN 0.901 nan 8.150 nan 0.000 0.497 286 G N 1.014 109.932 108.800 0.196 0.000 2.544 286 G HA2 0.485 4.445 3.960 -0.000 0.000 0.242 286 G HA3 0.485 4.445 3.960 -0.000 0.000 0.242 286 G C 0.260 175.266 174.900 0.177 0.000 1.247 286 G CA 0.645 45.976 45.100 0.386 0.000 0.840 286 G HN 1.334 nan 8.290 nan 0.000 0.578 287 T N -1.091 113.574 114.554 0.184 0.000 2.838 287 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 287 T C 0.191 174.953 174.700 0.102 0.000 1.113 287 T CA -1.058 61.117 62.100 0.126 0.000 1.008 287 T CB 1.279 70.233 68.868 0.144 0.000 1.259 287 T HN 0.387 nan 8.240 nan 0.000 0.520 288 N N 0.726 119.473 118.700 0.077 0.000 2.150 288 N HA -0.001 4.739 4.740 -0.000 0.000 0.222 288 N C 1.473 177.012 175.510 0.048 0.000 1.280 288 N CA 0.433 53.517 53.050 0.057 0.000 0.867 288 N CB 0.001 38.521 38.487 0.054 0.000 1.077 288 N HN 0.672 nan 8.380 nan 0.000 0.444 289 S N 0.127 115.845 115.700 0.030 0.000 2.442 289 S HA -0.031 4.439 4.470 -0.000 0.000 0.236 289 S C 1.487 176.102 174.600 0.025 0.000 1.007 289 S CA 0.712 58.922 58.200 0.018 0.000 0.965 289 S CB 0.002 63.207 63.200 0.008 0.000 0.773 289 S HN 0.421 nan 8.310 nan 0.000 0.504 290 L N -0.068 121.178 121.223 0.037 0.000 2.808 290 L HA 0.322 4.662 4.340 -0.000 0.000 0.246 290 L C 1.516 178.426 176.870 0.067 0.000 1.153 290 L CA 0.261 55.126 54.840 0.042 0.000 0.956 290 L CB 0.287 42.367 42.059 0.034 0.000 1.270 290 L HN 0.454 nan 8.230 nan 0.000 0.528 291 G N 0.122 108.973 108.800 0.086 0.000 2.176 291 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.232 291 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.232 291 G C 0.406 175.387 174.900 0.135 0.000 0.986 291 G CA 0.328 45.515 45.100 0.145 0.000 0.643 291 G HN 0.437 nan 8.290 nan 0.000 0.522 292 S N 0.185 115.937 115.700 0.085 0.000 2.603 292 S HA 0.741 5.211 4.470 -0.000 0.000 0.268 292 S C 0.721 175.358 174.600 0.060 0.000 1.317 292 S CA 0.560 58.795 58.200 0.059 0.000 1.012 292 S CB 1.781 65.008 63.200 0.046 0.000 0.926 292 S HN 1.929 nan 8.310 nan 0.000 0.539 293 A N 1.572 124.418 122.820 0.044 0.000 2.488 293 A HA 0.614 4.934 4.320 -0.000 0.000 0.249 293 A C 1.093 178.721 177.584 0.072 0.000 1.083 293 A CA 0.212 52.283 52.037 0.057 0.000 0.768 293 A CB -1.293 17.739 19.000 0.054 0.000 1.017 293 A HN 2.475 nan 8.150 nan 0.000 0.496 294 G N 1.017 109.858 108.800 0.068 0.000 2.719 294 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 294 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 294 G C -0.511 174.418 174.900 0.048 0.000 1.201 294 G CA -0.441 44.690 45.100 0.052 0.000 0.768 294 G HN 1.040 nan 8.290 nan 0.000 0.629 295 I N 3.061 123.650 120.570 0.032 0.000 2.396 295 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 295 I C -1.661 174.472 176.117 0.027 0.000 1.056 295 I CA -1.726 59.599 61.300 0.042 0.000 1.365 295 I CB 1.296 39.322 38.000 0.043 0.000 1.407 295 I HN 0.205 nan 8.210 nan 0.000 0.509 296 P HA 0.149 nan 4.420 nan 0.000 0.269 296 P C 0.042 177.348 177.300 0.010 0.000 1.215 296 P CA 0.006 63.120 63.100 0.023 0.000 0.780 296 P CB 0.832 32.547 31.700 0.025 0.000 0.898 297 G N 0.683 109.492 108.800 0.016 0.000 2.782 297 G HA2 0.385 4.345 3.960 -0.000 0.000 0.304 297 G HA3 0.385 4.345 3.960 -0.000 0.000 0.304 297 G C -1.731 173.197 174.900 0.047 0.000 1.315 297 G CA -0.574 44.532 45.100 0.011 0.000 0.791 297 G HN 0.404 nan 8.290 nan 0.000 0.519 298 Q N -0.248 119.608 119.800 0.094 0.000 2.290 298 Q HA 0.552 4.891 4.340 -0.000 0.000 0.259 298 Q C -0.781 175.275 176.000 0.094 0.000 0.941 298 Q CA -0.606 55.269 55.803 0.120 0.000 0.912 298 Q CB 2.738 31.605 28.738 0.214 0.000 1.244 298 Q HN 0.238 nan 8.270 nan 0.000 0.441 299 V N 2.547 122.489 119.914 0.046 0.000 2.432 299 V HA 0.116 4.236 4.120 -0.000 0.000 0.275 299 V C -0.295 175.777 176.094 -0.036 0.000 1.043 299 V CA -0.399 61.908 62.300 0.012 0.000 0.925 299 V CB 1.492 33.319 31.823 0.007 0.000 0.985 299 V HN 0.683 nan 8.190 nan 0.000 0.466 300 D N 4.067 124.404 120.400 -0.107 0.000 2.427 300 D HA 0.461 5.100 4.640 -0.000 0.000 0.226 300 D C 0.663 176.722 176.300 -0.402 0.000 1.076 300 D CA -0.311 53.528 54.000 -0.269 0.000 0.849 300 D CB 1.929 42.510 40.800 -0.365 0.000 1.052 300 D HN 0.541 nan 8.370 nan 0.000 0.515 301 A N 3.810 126.490 122.820 -0.232 0.000 2.206 301 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 301 A C 0.543 178.073 177.584 -0.091 0.000 1.158 301 A CA 0.656 52.619 52.037 -0.124 0.000 0.761 301 A CB -0.872 18.118 19.000 -0.017 0.000 0.801 301 A HN 0.908 nan 8.150 nan 0.000 0.473 305 E N 1.636 121.760 120.200 -0.127 0.000 2.118 305 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 305 E C 1.752 178.229 176.600 -0.205 0.000 0.992 305 E CA 2.033 58.272 56.400 -0.267 0.000 0.804 305 E CB -0.372 29.263 29.700 -0.108 0.000 0.741 305 E HN 0.213 nan 8.360 nan 0.000 0.458 306 R N -0.466 119.991 120.500 -0.072 0.000 2.276 306 R HA 0.032 4.372 4.340 -0.000 0.000 0.203 306 R C 0.975 177.313 176.300 0.063 0.000 1.017 306 R CA 0.432 56.512 56.100 -0.033 0.000 1.010 306 R CB 0.170 30.392 30.300 -0.129 0.000 0.900 306 R HN 0.081 nan 8.270 nan 0.000 0.469 307 L N -0.290 120.917 121.223 -0.027 0.000 2.717 307 L HA 0.131 4.471 4.340 -0.000 0.000 0.239 307 L C 2.075 178.809 176.870 -0.228 0.000 1.086 307 L CA 0.822 55.644 54.840 -0.029 0.000 0.897 307 L CB -0.129 41.979 42.059 0.083 0.000 1.214 307 L HN 0.039 nan 8.230 nan 0.000 0.508 308 R N -0.548 119.606 120.500 -0.576 0.000 2.127 308 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 308 R C 1.894 177.964 176.300 -0.384 0.000 1.134 308 R CA 1.570 57.156 56.100 -0.856 0.000 0.975 308 R CB -1.075 28.262 30.300 -1.604 0.000 0.865 308 R HN 0.229 nan 8.270 nan 0.000 0.447 309 G N 1.143 109.785 108.800 -0.263 0.000 2.484 309 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 309 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 309 G C 1.744 176.574 174.900 -0.117 0.000 1.219 309 G CA 1.122 46.136 45.100 -0.143 0.000 0.791 309 G HN 0.479 nan 8.290 nan 0.000 0.550 310 A N 0.628 123.389 122.820 -0.098 0.000 1.903 310 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 310 A C 1.663 179.179 177.584 -0.112 0.000 1.191 310 A CA 0.945 52.933 52.037 -0.082 0.000 0.638 310 A CB -0.534 18.434 19.000 -0.054 0.000 0.823 310 A HN 0.409 nan 8.150 nan 0.000 0.451 314 S N 2.469 118.002 115.700 -0.279 0.000 2.387 314 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 314 S C 1.923 176.397 174.600 -0.210 0.000 1.035 314 S CA 1.188 59.286 58.200 -0.169 0.000 1.014 314 S CB -0.581 62.555 63.200 -0.106 0.000 0.836 314 S HN 0.410 nan 8.310 nan 0.000 0.466 315 L N -0.196 120.810 121.223 -0.361 0.000 2.127 315 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 315 L C 2.426 179.200 176.870 -0.159 0.000 1.089 315 L CA 1.689 56.365 54.840 -0.274 0.000 0.757 315 L CB -0.789 41.102 42.059 -0.280 0.000 0.899 315 L HN 0.348 nan 8.230 nan 0.000 0.434 316 F N 0.176 120.138 119.950 0.020 0.000 2.022 316 F HA -0.200 4.327 4.527 -0.000 0.000 0.293 316 F C 2.996 178.803 175.800 0.012 0.000 1.142 316 F CA 1.027 59.036 58.000 0.015 0.000 1.177 316 F CB -1.777 37.231 39.000 0.012 0.000 0.982 316 F HN 0.129 nan 8.300 nan 0.000 0.473 317 S N 0.368 116.160 115.700 0.154 0.000 2.414 317 S HA -0.329 4.141 4.470 -0.000 0.000 0.241 317 S C 1.685 176.317 174.600 0.053 0.000 1.079 317 S CA 2.150 60.400 58.200 0.083 0.000 1.087 317 S CB -1.023 62.201 63.200 0.040 0.000 0.927 317 S HN 0.399 nan 8.310 nan 0.000 0.456 318 D N 1.772 122.190 120.400 0.030 0.000 2.077 318 D HA -0.033 4.607 4.640 -0.000 0.000 0.196 318 D C 2.400 178.726 176.300 0.043 0.000 0.986 318 D CA 2.239 56.252 54.000 0.023 0.000 0.829 318 D CB -1.132 39.669 40.800 0.002 0.000 0.983 318 D HN 0.781 nan 8.370 nan 0.000 0.453 319 T N -0.944 113.650 114.554 0.066 0.000 3.139 319 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 319 T C 1.665 176.411 174.700 0.076 0.000 1.164 319 T CA 0.407 62.554 62.100 0.077 0.000 1.075 319 T CB -0.434 68.500 68.868 0.111 0.000 0.904 319 T HN 0.137 nan 8.240 nan 0.000 0.540 320 L N 1.222 122.492 121.223 0.077 0.000 2.592 320 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 320 L C 2.558 179.452 176.870 0.041 0.000 1.127 320 L CA 0.824 55.702 54.840 0.062 0.000 0.884 320 L CB -0.501 41.602 42.059 0.073 0.000 1.065 320 L HN 0.500 nan 8.230 nan 0.000 0.457 321 T N -3.493 111.082 114.554 0.036 0.000 3.056 321 T HA 0.510 4.859 4.350 -0.000 0.000 0.243 321 T C 0.633 175.345 174.700 0.021 0.000 0.995 321 T CA 0.439 62.554 62.100 0.025 0.000 1.091 321 T CB 0.640 69.520 68.868 0.021 0.000 0.990 321 T HN 0.155 nan 8.240 nan 0.000 0.464 343 Q N 0.483 120.280 119.800 -0.004 0.000 2.079 343 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 343 Q C 2.502 178.500 176.000 -0.002 0.000 0.974 343 Q CA 1.535 57.337 55.803 -0.002 0.000 0.840 343 Q CB -0.251 28.488 28.738 0.001 0.000 0.898 343 Q HN 0.443 nan 8.270 nan 0.000 0.430 344 L N 1.764 122.986 121.223 -0.002 0.000 1.989 344 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 344 L C 2.478 179.342 176.870 -0.011 0.000 1.071 344 L CA 2.366 57.204 54.840 -0.004 0.000 0.749 344 L CB -1.035 41.021 42.059 -0.004 0.000 0.890 344 L HN 0.227 nan 8.230 nan 0.000 0.431 345 A N -1.231 121.580 122.820 -0.016 0.000 1.917 345 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 345 A C 2.369 179.941 177.584 -0.021 0.000 1.182 345 A CA 2.383 54.405 52.037 -0.024 0.000 0.633 345 A CB -1.123 17.861 19.000 -0.027 0.000 0.819 345 A HN 0.611 nan 8.150 nan 0.000 0.448 346 S N -0.879 114.814 115.700 -0.013 0.000 2.406 346 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 346 S C 1.903 176.503 174.600 0.000 0.000 1.020 346 S CA 1.354 59.549 58.200 -0.008 0.000 0.965 346 S CB -0.195 63.002 63.200 -0.005 0.000 0.798 346 S HN 0.659 nan 8.310 nan 0.000 0.488 347 E N 1.928 122.129 120.200 0.000 0.000 2.106 347 E HA 0.050 4.399 4.350 -0.000 0.000 0.192 347 E C 2.034 178.640 176.600 0.010 0.000 0.984 347 E CA 1.034 57.437 56.400 0.005 0.000 0.806 347 E CB -0.472 29.230 29.700 0.003 0.000 0.750 347 E HN 0.392 nan 8.360 nan 0.000 0.458 348 A N 0.510 123.332 122.820 0.003 0.000 1.859 348 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 348 A C 2.183 179.794 177.584 0.046 0.000 1.198 348 A CA 1.712 53.754 52.037 0.009 0.000 0.629 348 A CB -1.029 17.962 19.000 -0.016 0.000 0.830 348 A HN 0.357 nan 8.150 nan 0.000 0.446 349 L N -0.428 120.808 121.223 0.022 0.000 2.079 349 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 349 L C 2.529 179.468 176.870 0.115 0.000 1.081 349 L CA 2.223 57.092 54.840 0.048 0.000 0.752 349 L CB -0.618 41.435 42.059 -0.009 0.000 0.896 349 L HN 0.455 nan 8.230 nan 0.000 0.433 350 R N -1.504 119.034 120.500 0.064 0.000 2.080 350 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 350 R C 2.575 178.909 176.300 0.057 0.000 1.137 350 R CA 1.781 57.913 56.100 0.053 0.000 0.943 350 R CB -0.485 29.831 30.300 0.027 0.000 0.846 350 R HN 0.421 nan 8.270 nan 0.000 0.431 351 S N -0.668 115.064 115.700 0.054 0.000 2.368 351 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 351 S C 0.751 175.382 174.600 0.051 0.000 1.030 351 S CA 0.585 58.806 58.200 0.034 0.000 0.999 351 S CB -0.346 62.865 63.200 0.019 0.000 0.844 351 S HN 0.361 nan 8.310 nan 0.000 0.459 355 I N 2.769 123.271 120.570 -0.114 0.000 2.378 355 I HA 0.768 4.938 4.170 -0.000 0.000 0.291 355 I C -3.027 173.029 176.117 -0.102 0.000 0.992 355 I CA -2.220 59.014 61.300 -0.110 0.000 1.154 355 I CB 2.143 40.068 38.000 -0.126 0.000 1.315 355 I HN -0.117 nan 8.210 nan 0.000 0.448 356 P HA 0.419 nan 4.420 nan 0.000 0.279 356 P C -2.743 174.597 177.300 0.067 0.000 1.252 356 P CA -1.667 61.424 63.100 -0.015 0.000 0.811 356 P CB 0.318 32.018 31.700 0.001 0.000 1.035 357 P HA 0.100 nan 4.420 nan 0.000 0.273 357 P C -0.341 177.025 177.300 0.110 0.000 1.250 357 P CA 0.314 63.459 63.100 0.074 0.000 0.793 357 P CB 0.252 31.954 31.700 0.003 0.000 1.011 358 T N -1.899 112.715 114.554 0.100 0.000 2.906 358 T HA 0.625 4.975 4.350 -0.000 0.000 0.295 358 T C -0.823 173.921 174.700 0.074 0.000 1.075 358 T CA -0.867 61.308 62.100 0.125 0.000 1.005 358 T CB 1.236 70.245 68.868 0.234 0.000 1.136 358 T HN 0.259 nan 8.240 nan 0.000 0.498 359 L N 2.221 123.495 121.223 0.085 0.000 2.329 359 L HA 0.750 5.090 4.340 -0.000 0.000 0.279 359 L C -1.313 175.641 176.870 0.139 0.000 1.014 359 L CA -0.925 53.968 54.840 0.087 0.000 0.814 359 L CB 1.556 43.648 42.059 0.054 0.000 1.257 359 L HN 0.854 nan 8.230 nan 0.000 0.424 360 Y N 3.470 123.780 120.300 0.017 0.000 2.468 360 Y HA 0.677 5.227 4.550 -0.000 0.000 0.342 360 Y C -1.466 174.449 175.900 0.025 0.000 1.021 360 Y CA -0.683 57.430 58.100 0.022 0.000 1.079 360 Y CB 1.749 40.222 38.460 0.021 0.000 1.226 360 Y HN 0.695 nan 8.280 nan 0.000 0.460 361 D N 4.092 124.016 120.400 -0.794 0.000 2.936 361 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 361 D C -1.340 174.413 176.300 -0.912 0.000 1.248 361 D CA -0.491 53.055 54.000 -0.757 0.000 0.903 361 D CB 1.543 42.177 40.800 -0.277 0.000 1.544 361 D HN 0.717 nan 8.370 nan 0.000 0.543 362 Q N 2.361 121.704 119.800 -0.761 0.000 2.394 362 Q HA -0.007 4.333 4.340 -0.000 0.000 0.303 362 Q C 0.169 176.098 176.000 -0.117 0.000 1.117 362 Q CA -0.298 55.342 55.803 -0.272 0.000 0.966 362 Q CB 0.448 29.170 28.738 -0.027 0.000 1.275 362 Q HN 0.494 nan 8.270 nan 0.000 0.429 363 Q N 0.906 120.701 119.800 -0.008 0.000 2.428 363 Q HA 0.155 4.495 4.340 -0.000 0.000 0.276 363 Q C 0.627 176.645 176.000 0.030 0.000 1.059 363 Q CA 0.788 56.610 55.803 0.032 0.000 0.923 363 Q CB 0.282 29.059 28.738 0.066 0.000 1.283 363 Q HN 1.145 nan 8.270 nan 0.000 0.447 364 G N 1.478 110.303 108.800 0.042 0.000 2.143 364 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 364 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 364 G C -0.212 174.694 174.900 0.009 0.000 0.991 364 G CA 0.273 45.390 45.100 0.027 0.000 0.689 364 G HN 0.852 nan 8.290 nan 0.000 0.522 365 D N 0.546 120.950 120.400 0.007 0.000 2.362 365 D HA 0.576 5.216 4.640 -0.000 0.000 0.242 365 D C 0.672 176.969 176.300 -0.004 0.000 1.132 365 D CA 0.714 54.714 54.000 -0.001 0.000 0.907 365 D CB 0.906 41.701 40.800 -0.008 0.000 1.195 365 D HN 0.792 nan 8.370 nan 0.000 0.429 366 A N 2.404 125.219 122.820 -0.008 0.000 2.260 366 A HA 0.594 4.914 4.320 -0.000 0.000 0.308 366 A C -0.599 176.980 177.584 -0.009 0.000 1.254 366 A CA -0.421 51.605 52.037 -0.019 0.000 0.874 366 A CB 0.709 19.697 19.000 -0.020 0.000 1.153 366 A HN 0.361 nan 8.150 nan 0.000 0.527 367 V N 1.337 121.239 119.914 -0.019 0.000 3.232 367 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 367 V C -0.119 175.956 176.094 -0.033 0.000 1.311 367 V CA -0.305 61.997 62.300 0.005 0.000 1.061 367 V CB 2.674 34.527 31.823 0.049 0.000 1.085 367 V HN 1.016 nan 8.190 nan 0.000 0.447 368 S N 0.773 116.472 115.700 -0.002 0.000 2.697 368 S HA 0.816 5.286 4.470 -0.000 0.000 0.289 368 S C -1.544 173.043 174.600 -0.023 0.000 1.149 368 S CA -0.527 57.649 58.200 -0.041 0.000 0.850 368 S CB 1.665 64.862 63.200 -0.006 0.000 1.151 368 S HN 0.488 nan 8.310 nan 0.000 0.491 369 I N 2.097 122.630 120.570 -0.062 0.000 2.466 369 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 369 I C -1.139 175.033 176.117 0.093 0.000 1.026 369 I CA -0.495 60.807 61.300 0.002 0.000 1.078 369 I CB 1.604 39.499 38.000 -0.175 0.000 1.249 369 I HN 0.555 nan 8.210 nan 0.000 0.429 370 F N 7.271 127.245 119.950 0.040 0.000 2.421 370 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 370 F C 0.170 176.001 175.800 0.052 0.000 1.115 370 F CA -0.524 57.501 58.000 0.042 0.000 1.160 370 F CB 0.788 39.822 39.000 0.056 0.000 1.123 370 F HN 0.104 nan 8.300 nan 0.000 0.508 371 V N 8.167 128.024 119.914 -0.095 0.000 2.450 371 V HA 0.048 4.168 4.120 -0.000 0.000 0.281 371 V C 1.015 177.221 176.094 0.188 0.000 1.019 371 V CA 0.803 63.122 62.300 0.031 0.000 1.062 371 V CB 0.325 32.117 31.823 -0.051 0.000 0.979 371 V HN 1.009 nan 8.190 nan 0.000 0.477 372 A N 6.321 129.303 122.820 0.270 0.000 2.081 372 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 372 A C 0.982 178.684 177.584 0.196 0.000 1.158 372 A CA 0.466 52.685 52.037 0.304 0.000 0.724 372 A CB 0.113 19.252 19.000 0.232 0.000 0.826 372 A HN 0.848 nan 8.150 nan 0.000 0.463 373 R N -0.588 119.994 120.500 0.137 0.000 2.740 373 R HA 0.451 4.791 4.340 -0.000 0.000 0.273 373 R C -2.030 174.316 176.300 0.077 0.000 0.998 373 R CA -0.953 55.205 56.100 0.097 0.000 0.900 373 R CB 0.633 30.980 30.300 0.079 0.000 1.223 373 R HN -0.096 nan 8.270 nan 0.000 0.466 374 D N 2.122 122.560 120.400 0.063 0.000 2.458 374 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 374 D C -0.287 176.045 176.300 0.053 0.000 1.146 374 D CA 0.406 54.441 54.000 0.059 0.000 0.877 374 D CB 0.820 41.651 40.800 0.052 0.000 1.176 374 D HN 0.309 nan 8.370 nan 0.000 0.461 375 L N 2.611 123.884 121.223 0.084 0.000 2.294 375 L HA 0.233 4.573 4.340 -0.000 0.000 0.283 375 L C 0.117 177.043 176.870 0.092 0.000 1.015 375 L CA -0.830 54.046 54.840 0.059 0.000 0.831 375 L CB 1.444 43.610 42.059 0.179 0.000 1.217 375 L HN 0.171 nan 8.230 nan 0.000 0.420 376 D N 2.836 123.197 120.400 -0.065 0.000 2.373 376 D HA 0.219 4.859 4.640 -0.000 0.000 0.227 376 D C 0.076 176.296 176.300 -0.133 0.000 1.091 376 D CA -0.243 53.757 54.000 -0.000 0.000 0.840 376 D CB 1.009 41.795 40.800 -0.023 0.000 1.060 376 D HN 0.271 nan 8.370 nan 0.000 0.502 377 F N 1.720 121.690 119.950 0.034 0.000 2.693 377 F HA 0.073 4.600 4.527 -0.000 0.000 0.303 377 F C 2.416 178.226 175.800 0.018 0.000 1.097 377 F CA -0.313 57.707 58.000 0.033 0.000 1.330 377 F CB 0.337 39.425 39.000 0.146 0.000 1.067 377 F HN 0.291 nan 8.300 nan 0.000 0.565 378 S N 0.352 116.130 115.700 0.130 0.000 2.392 378 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 378 S C 2.325 176.948 174.600 0.039 0.000 1.041 378 S CA 1.600 59.850 58.200 0.084 0.000 1.026 378 S CB -0.586 62.643 63.200 0.048 0.000 0.845 378 S HN 0.556 nan 8.310 nan 0.000 0.465 379 G N -0.790 108.004 108.800 -0.010 0.000 3.042 379 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 379 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 379 G C 0.890 175.748 174.900 -0.069 0.000 1.166 379 G CA 0.207 45.285 45.100 -0.036 0.000 0.767 379 G HN 0.430 nan 8.290 nan 0.000 0.546 380 V N -1.253 118.603 119.914 -0.096 0.000 3.137 380 V HA 0.347 4.467 4.120 -0.000 0.000 0.236 380 V C -0.083 175.848 176.094 -0.272 0.000 1.260 380 V CA 0.251 62.404 62.300 -0.244 0.000 1.244 380 V CB 0.069 31.648 31.823 -0.406 0.000 1.016 380 V HN 0.142 nan 8.190 nan 0.000 0.477 381 Y N -0.208 120.150 120.300 0.097 0.000 2.509 381 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 381 Y C 0.304 176.231 175.900 0.045 0.000 1.038 381 Y CA -0.739 57.398 58.100 0.062 0.000 1.089 381 Y CB 1.842 40.334 38.460 0.053 0.000 1.241 381 Y HN -0.051 nan 8.280 nan 0.000 0.468 382 T N 1.172 115.857 114.554 0.219 0.000 2.778 382 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 382 T C -2.037 172.712 174.700 0.082 0.000 1.144 382 T CA -0.488 61.685 62.100 0.122 0.000 1.010 382 T CB 0.898 69.815 68.868 0.082 0.000 1.325 382 T HN 0.286 nan 8.240 nan 0.000 0.515 383 L N 1.520 122.773 121.223 0.050 0.000 2.354 383 L HA 0.962 5.301 4.340 -0.000 0.000 0.269 383 L C -0.299 176.584 176.870 0.021 0.000 1.005 383 L CA -0.549 54.307 54.840 0.026 0.000 0.819 383 L CB 1.437 43.508 42.059 0.019 0.000 1.311 383 L HN 0.927 nan 8.230 nan 0.000 0.423 384 A N 1.018 123.845 122.820 0.012 0.000 2.589 384 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 384 A C -1.795 175.792 177.584 0.004 0.000 1.062 384 A CA -0.827 51.216 52.037 0.010 0.000 0.686 384 A CB 1.077 20.084 19.000 0.013 0.000 1.282 384 A HN 0.701 nan 8.150 nan 0.000 0.404 385 D N 1.498 121.900 120.400 0.003 0.000 2.308 385 D HA 0.498 5.138 4.640 -0.000 0.000 0.251 385 D C 0.008 176.308 176.300 0.001 0.000 1.127 385 D CA -0.217 53.783 54.000 0.000 0.000 0.876 385 D CB 0.637 41.437 40.800 -0.000 0.000 1.176 385 D HN 0.621 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 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 386 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667