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 3blu_1_A DATA FIRST_RESID 187 DATA SEQUENCE SPYGPEARAE LSSRLTTLRN TLAPATNDPR YLQACGGEKL NRFRDIQCRR DATA SEQUENCE QTAVRADLNA NYIQVGNTRT IACQYPLQSQ LESHFRMLAE NRTPVLAVLA DATA SEQUENCE SSSEIANQRF GMPDYFRQSG TYGSITVESK MTQQVGLGDG IMADMYTLTI DATA SEQUENCE REAGQKTISV PVVHVGNWPD QTAVSSEVTK ALASLVDQTA ETKRNMYESK DATA SEQUENCE GSSAVADDSK LRPVIHCRAG VGRTAQLIGA MCMNDSRNSQ LSVEDMVSQM DATA SEQUENCE RVQRNGIMVQ KDEQLDVLIK LAEGQGRPLL NS 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.538 174.600 -0.103 0.000 1.055 187 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 187 S CB 0.000 63.201 63.200 0.002 0.000 0.593 188 P HA 0.090 nan 4.420 nan 0.000 0.220 188 P C 0.237 177.172 177.300 -0.608 0.000 1.152 188 P CA 1.072 63.898 63.100 -0.456 0.000 0.812 188 P CB -0.051 31.264 31.700 -0.642 0.000 0.792 189 Y N -0.116 120.186 120.300 0.003 0.000 2.660 189 Y HA 0.456 5.006 4.550 -0.000 0.000 0.254 189 Y C 1.644 177.546 175.900 0.003 0.000 1.176 189 Y CA -0.742 57.360 58.100 0.004 0.000 1.195 189 Y CB -0.149 38.313 38.460 0.003 0.000 1.190 189 Y HN -0.109 nan 8.280 nan 0.000 0.535 190 G N 1.607 110.446 108.800 0.065 0.000 2.599 190 G HA2 0.168 4.128 3.960 -0.000 0.000 0.264 190 G HA3 0.168 4.128 3.960 -0.000 0.000 0.264 190 G C -1.245 173.677 174.900 0.038 0.000 1.200 190 G CA -1.069 44.060 45.100 0.049 0.000 0.896 190 G HN -0.015 nan 8.290 nan 0.000 0.536 191 P HA -0.121 nan 4.420 nan 0.000 0.218 191 P C 0.965 178.274 177.300 0.015 0.000 1.148 191 P CA 1.265 64.380 63.100 0.024 0.000 0.822 191 P CB 0.372 32.084 31.700 0.019 0.000 0.784 192 E N 0.644 120.848 120.200 0.008 0.000 2.077 192 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 192 E C 2.380 178.978 176.600 -0.004 0.000 0.989 192 E CA 1.644 58.044 56.400 0.000 0.000 0.800 192 E CB -1.219 28.478 29.700 -0.005 0.000 0.746 192 E HN 0.233 nan 8.360 nan 0.000 0.452 193 A N 0.868 123.682 122.820 -0.010 0.000 1.898 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 193 A C 2.059 179.643 177.584 0.000 0.000 1.181 193 A CA 1.497 53.521 52.037 -0.021 0.000 0.620 193 A CB -0.345 18.622 19.000 -0.056 0.000 0.819 193 A HN 0.072 nan 8.150 nan 0.000 0.442 194 R N -0.416 120.096 120.500 0.019 0.000 2.075 194 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 194 R C 2.455 178.768 176.300 0.021 0.000 1.126 194 R CA 1.213 57.331 56.100 0.031 0.000 0.963 194 R CB -0.462 29.863 30.300 0.042 0.000 0.858 194 R HN 0.496 nan 8.270 nan 0.000 0.435 195 A N 0.983 123.812 122.820 0.014 0.000 1.933 195 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 195 A C 2.049 179.637 177.584 0.008 0.000 1.175 195 A CA 1.685 53.729 52.037 0.011 0.000 0.628 195 A CB -0.331 18.673 19.000 0.008 0.000 0.814 195 A HN 0.256 nan 8.150 nan 0.000 0.444 196 E N -0.216 119.987 120.200 0.004 0.000 2.072 196 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 196 E C 1.780 178.383 176.600 0.005 0.000 0.985 196 E CA 1.219 57.619 56.400 0.001 0.000 0.801 196 E CB -0.427 29.270 29.700 -0.005 0.000 0.750 196 E HN 0.404 nan 8.360 nan 0.000 0.452 197 L N 0.287 121.515 121.223 0.008 0.000 1.994 197 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 197 L C 2.452 179.331 176.870 0.015 0.000 1.071 197 L CA 2.409 57.257 54.840 0.013 0.000 0.745 197 L CB -1.277 40.795 42.059 0.022 0.000 0.892 197 L HN 0.228 nan 8.230 nan 0.000 0.431 198 S N -1.671 114.039 115.700 0.016 0.000 2.370 198 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 198 S C 2.282 176.889 174.600 0.011 0.000 1.033 198 S CA 1.823 60.032 58.200 0.015 0.000 1.011 198 S CB -0.637 62.572 63.200 0.015 0.000 0.852 198 S HN 0.675 nan 8.310 nan 0.000 0.457 199 S N 0.859 116.565 115.700 0.009 0.000 2.348 199 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 199 S C 2.074 176.679 174.600 0.008 0.000 1.033 199 S CA 1.254 59.459 58.200 0.007 0.000 1.010 199 S CB -0.425 62.778 63.200 0.005 0.000 0.891 199 S HN 0.659 nan 8.310 nan 0.000 0.442 200 R N 0.396 120.901 120.500 0.008 0.000 2.091 200 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 200 R C 2.378 178.684 176.300 0.011 0.000 1.136 200 R CA 1.638 57.743 56.100 0.008 0.000 0.959 200 R CB -0.577 29.728 30.300 0.008 0.000 0.856 200 R HN 0.422 nan 8.270 nan 0.000 0.437 201 L N -0.140 121.091 121.223 0.013 0.000 2.141 201 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 201 L C 2.248 179.126 176.870 0.014 0.000 1.094 201 L CA 1.131 55.980 54.840 0.015 0.000 0.763 201 L CB -0.526 41.543 42.059 0.017 0.000 0.908 201 L HN 0.220 nan 8.230 nan 0.000 0.437 202 T N -1.208 113.353 114.554 0.011 0.000 2.777 202 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 202 T C 1.919 176.625 174.700 0.010 0.000 1.040 202 T CA 1.846 63.951 62.100 0.009 0.000 1.141 202 T CB -0.185 68.687 68.868 0.007 0.000 0.868 202 T HN 0.314 nan 8.240 nan 0.000 0.444 203 T N 2.212 116.772 114.554 0.010 0.000 2.788 203 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 203 T C 1.857 176.566 174.700 0.015 0.000 1.044 203 T CA 0.674 62.781 62.100 0.011 0.000 1.139 203 T CB -0.370 68.504 68.868 0.009 0.000 0.867 203 T HN 0.095 nan 8.240 nan 0.000 0.454 204 L N 1.436 122.669 121.223 0.016 0.000 2.027 204 L HA 0.074 4.414 4.340 -0.000 0.000 0.206 204 L C 2.527 179.414 176.870 0.028 0.000 1.074 204 L CA 1.706 56.559 54.840 0.022 0.000 0.745 204 L CB -0.552 41.520 42.059 0.021 0.000 0.898 204 L HN 0.067 nan 8.230 nan 0.000 0.433 205 R N -0.637 119.877 120.500 0.023 0.000 2.091 205 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 205 R C 1.934 178.248 176.300 0.024 0.000 1.136 205 R CA 1.792 57.906 56.100 0.023 0.000 0.959 205 R CB -0.279 30.027 30.300 0.011 0.000 0.856 205 R HN 0.474 nan 8.270 nan 0.000 0.437 206 N N -0.226 118.486 118.700 0.019 0.000 2.188 206 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 206 N C 1.592 177.119 175.510 0.028 0.000 1.018 206 N CA 1.840 54.900 53.050 0.018 0.000 0.858 206 N CB -0.537 37.957 38.487 0.012 0.000 0.989 206 N HN 0.243 nan 8.380 nan 0.000 0.426 207 T N 1.610 116.183 114.554 0.031 0.000 2.821 207 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 207 T C 1.958 176.694 174.700 0.060 0.000 1.046 207 T CA 0.537 62.659 62.100 0.036 0.000 1.139 207 T CB -0.065 68.819 68.868 0.027 0.000 0.871 207 T HN 0.146 nan 8.240 nan 0.000 0.454 208 L N 0.820 122.089 121.223 0.077 0.000 2.478 208 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 208 L C 1.430 178.417 176.870 0.195 0.000 1.140 208 L CA -0.510 54.415 54.840 0.142 0.000 0.842 208 L CB -0.649 41.495 42.059 0.141 0.000 0.953 208 L HN 0.139 nan 8.230 nan 0.000 0.452 209 A N 2.031 124.909 122.820 0.097 0.000 2.584 209 A HA 0.108 4.428 4.320 -0.000 0.000 0.239 209 A C -1.983 175.655 177.584 0.090 0.000 1.043 209 A CA -0.654 51.410 52.037 0.046 0.000 0.756 209 A CB -0.657 18.355 19.000 0.019 0.000 0.963 209 A HN 0.030 nan 8.150 nan 0.000 0.511 210 P HA 0.383 nan 4.420 nan 0.000 0.282 210 P C -0.339 176.989 177.300 0.046 0.000 1.262 210 P CA 0.146 63.261 63.100 0.026 0.000 0.773 210 P CB 1.210 32.720 31.700 -0.316 0.000 0.879 211 A N 3.624 126.504 122.820 0.099 0.000 2.269 211 A HA 0.513 4.833 4.320 -0.000 0.000 0.319 211 A C 0.321 177.938 177.584 0.056 0.000 1.110 211 A CA -0.417 51.656 52.037 0.059 0.000 0.847 211 A CB -0.074 18.961 19.000 0.058 0.000 1.161 211 A HN 0.492 nan 8.150 nan 0.000 0.497 212 T N 1.940 116.515 114.554 0.034 0.000 2.908 212 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 212 T C 0.616 175.338 174.700 0.038 0.000 1.019 212 T CA 1.208 63.325 62.100 0.029 0.000 1.152 212 T CB -0.515 68.364 68.868 0.018 0.000 0.966 212 T HN 0.760 nan 8.240 nan 0.000 0.540 213 N N 1.002 119.727 118.700 0.041 0.000 2.747 213 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 213 N C -0.600 174.943 175.510 0.056 0.000 1.107 213 N CA 0.130 53.205 53.050 0.042 0.000 0.707 213 N CB -0.540 37.963 38.487 0.027 0.000 1.054 213 N HN 0.663 nan 8.380 nan 0.000 0.555 214 D N 0.400 120.855 120.400 0.092 0.000 2.434 214 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 214 D C -1.233 175.110 176.300 0.072 0.000 1.185 214 D CA -1.411 52.658 54.000 0.114 0.000 0.886 214 D CB 1.020 41.975 40.800 0.258 0.000 1.148 214 D HN 0.133 nan 8.370 nan 0.000 0.483 215 P HA -0.059 nan 4.420 nan 0.000 0.218 215 P C 1.022 178.276 177.300 -0.076 0.000 1.149 215 P CA 0.972 64.061 63.100 -0.019 0.000 0.817 215 P CB 0.267 31.953 31.700 -0.023 0.000 0.785 216 R N -2.531 117.870 120.500 -0.166 0.000 2.235 216 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 216 R C 0.121 176.085 176.300 -0.560 0.000 1.059 216 R CA 0.662 56.531 56.100 -0.386 0.000 0.997 216 R CB -0.222 29.739 30.300 -0.564 0.000 0.884 216 R HN 0.285 nan 8.270 nan 0.000 0.462 217 Y N -0.161 120.141 120.300 0.003 0.000 2.429 217 Y HA 0.234 4.784 4.550 -0.000 0.000 0.342 217 Y C -0.060 175.840 175.900 -0.001 0.000 1.004 217 Y CA -1.894 56.206 58.100 0.001 0.000 1.075 217 Y CB 1.005 39.466 38.460 0.001 0.000 1.214 217 Y HN -0.174 nan 8.280 nan 0.000 0.455 218 L N 3.873 125.200 121.223 0.174 0.000 2.499 218 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 218 L C -0.492 176.424 176.870 0.077 0.000 1.195 218 L CA 0.144 55.037 54.840 0.088 0.000 0.882 218 L CB 0.150 42.247 42.059 0.063 0.000 1.133 218 L HN 0.512 nan 8.230 nan 0.000 0.483 219 Q N 4.145 123.974 119.800 0.048 0.000 2.274 219 Q HA 0.572 4.912 4.340 -0.000 0.000 0.260 219 Q C -0.181 175.828 176.000 0.016 0.000 0.974 219 Q CA -0.498 55.326 55.803 0.034 0.000 0.876 219 Q CB 1.651 30.408 28.738 0.032 0.000 1.297 219 Q HN 0.855 nan 8.270 nan 0.000 0.446 220 A N 1.075 123.899 122.820 0.007 0.000 2.429 220 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 220 A C -0.068 177.515 177.584 -0.001 0.000 1.088 220 A CA -0.235 51.800 52.037 -0.003 0.000 0.784 220 A CB 0.285 19.280 19.000 -0.009 0.000 1.038 220 A HN 0.805 nan 8.150 nan 0.000 0.501 221 C N 0.613 119.910 119.300 -0.004 0.000 2.408 221 C HA 0.648 5.108 4.460 -0.000 0.000 0.321 221 C C 1.368 176.356 174.990 -0.004 0.000 1.245 221 C CA 0.657 59.673 59.018 -0.003 0.000 1.523 221 C CB -0.098 27.640 27.740 -0.002 0.000 2.178 221 C HN 2.367 nan 8.230 nan 0.000 0.488 222 G N 3.348 112.147 108.800 -0.002 0.000 2.200 222 G HA2 0.041 4.001 3.960 -0.000 0.000 0.268 222 G HA3 0.041 4.001 3.960 -0.000 0.000 0.268 222 G C 1.340 176.238 174.900 -0.004 0.000 0.986 222 G CA 1.515 46.614 45.100 -0.002 0.000 0.677 222 G HN 2.714 nan 8.290 nan 0.000 0.532 223 G N -0.920 107.877 108.800 -0.005 0.000 2.218 223 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 223 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 223 G C 0.188 175.081 174.900 -0.011 0.000 0.994 223 G CA 0.914 46.010 45.100 -0.007 0.000 0.637 223 G HN 1.941 nan 8.290 nan 0.000 0.505 224 E N 1.448 121.640 120.200 -0.013 0.000 2.290 224 E HA 0.467 4.817 4.350 -0.000 0.000 0.277 224 E C 0.379 176.964 176.600 -0.025 0.000 1.035 224 E CA -0.554 55.836 56.400 -0.018 0.000 0.873 224 E CB 1.084 30.775 29.700 -0.016 0.000 1.029 224 E HN 0.316 nan 8.360 nan 0.000 0.419 225 K N 3.153 123.534 120.400 -0.032 0.000 2.511 225 K HA -0.072 4.248 4.320 -0.000 0.000 0.280 225 K C 0.071 176.640 176.600 -0.052 0.000 1.008 225 K CA -0.047 56.214 56.287 -0.044 0.000 1.050 225 K CB 0.524 32.990 32.500 -0.056 0.000 0.889 225 K HN 0.692 nan 8.250 nan 0.000 0.484 226 L N 4.047 125.239 121.223 -0.053 0.000 2.600 226 L HA 0.218 4.558 4.340 -0.000 0.000 0.213 226 L C -0.362 176.463 176.870 -0.075 0.000 1.045 226 L CA 0.521 55.327 54.840 -0.057 0.000 0.863 226 L CB 0.187 42.224 42.059 -0.037 0.000 1.189 226 L HN 0.531 nan 8.230 nan 0.000 0.484 227 N N 1.068 119.726 118.700 -0.070 0.000 2.434 227 N HA 0.162 4.902 4.740 -0.000 0.000 0.272 227 N C 0.455 175.883 175.510 -0.136 0.000 1.040 227 N CA -0.099 52.903 53.050 -0.080 0.000 0.956 227 N CB 1.559 40.017 38.487 -0.048 0.000 1.108 227 N HN 0.205 nan 8.380 nan 0.000 0.481 228 R N 1.658 122.029 120.500 -0.216 0.000 2.120 228 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 228 R C -0.466 175.444 176.300 -0.650 0.000 1.123 228 R CA 1.286 57.114 56.100 -0.453 0.000 0.975 228 R CB 0.155 30.114 30.300 -0.568 0.000 0.866 228 R HN 0.364 nan 8.270 nan 0.000 0.446 229 F N 0.332 120.240 119.950 -0.070 0.000 2.507 229 F HA 0.315 4.842 4.527 0.000 0.000 0.328 229 F C 0.915 176.670 175.800 -0.074 0.000 1.136 229 F CA -1.315 56.642 58.000 -0.071 0.000 0.930 229 F CB 1.691 40.642 39.000 -0.081 0.000 1.166 229 F HN -0.090 nan 8.300 nan 0.000 0.436 230 R N 0.366 120.928 120.500 0.103 0.000 2.139 230 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 230 R C 0.053 176.351 176.300 -0.003 0.000 1.145 230 R CA 2.203 58.319 56.100 0.028 0.000 0.976 230 R CB -0.138 30.174 30.300 0.020 0.000 0.866 230 R HN 0.464 nan 8.270 nan 0.000 0.449 231 D N 0.330 120.735 120.400 0.009 0.000 2.349 231 D HA 0.187 4.827 4.640 -0.000 0.000 0.214 231 D C 0.098 176.342 176.300 -0.094 0.000 1.063 231 D CA 0.251 54.217 54.000 -0.057 0.000 0.847 231 D CB 0.446 41.214 40.800 -0.054 0.000 0.933 231 D HN 0.301 nan 8.370 nan 0.000 0.513 232 I N 2.183 122.728 120.570 -0.040 0.000 2.412 232 I HA 0.149 4.319 4.170 -0.000 0.000 0.279 232 I C 0.272 176.340 176.117 -0.082 0.000 1.063 232 I CA -0.330 60.937 61.300 -0.055 0.000 1.193 232 I CB 0.706 38.729 38.000 0.038 0.000 1.370 232 I HN -0.351 nan 8.210 nan 0.000 0.479 233 Q N 3.121 122.788 119.800 -0.222 0.000 2.194 233 Q HA 0.448 4.788 4.340 -0.000 0.000 0.245 233 Q C -0.641 175.306 176.000 -0.088 0.000 0.993 233 Q CA -0.675 54.993 55.803 -0.226 0.000 0.930 233 Q CB 2.839 31.311 28.738 -0.445 0.000 1.238 233 Q HN 0.615 nan 8.270 nan 0.000 0.486 234 C N 1.409 120.745 119.300 0.060 0.000 2.281 234 C HA 0.438 4.898 4.460 -0.000 0.000 0.323 234 C C -0.061 175.116 174.990 0.312 0.000 1.270 234 C CA -0.527 58.583 59.018 0.152 0.000 1.559 234 C CB -0.140 27.635 27.740 0.058 0.000 2.239 234 C HN 0.738 nan 8.230 nan 0.000 0.488 235 R N 4.105 124.786 120.500 0.301 0.000 2.486 235 R HA 0.011 4.351 4.340 -0.000 0.000 0.303 235 R C 1.635 177.963 176.300 0.046 0.000 0.958 235 R CA 0.720 56.887 56.100 0.113 0.000 1.077 235 R CB 0.037 30.365 30.300 0.047 0.000 0.921 235 R HN 0.897 nan 8.270 nan 0.000 0.406 236 R N 3.106 123.599 120.500 -0.011 0.000 2.073 236 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 236 R C 1.252 177.555 176.300 0.004 0.000 1.134 236 R CA 2.017 58.119 56.100 0.003 0.000 0.952 236 R CB 0.045 30.337 30.300 -0.014 0.000 0.850 236 R HN 0.784 nan 8.270 nan 0.000 0.433 237 Q N -0.671 119.117 119.800 -0.019 0.000 2.297 237 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 237 Q C 1.082 177.105 176.000 0.040 0.000 0.981 237 Q CA 1.911 57.713 55.803 -0.002 0.000 0.876 237 Q CB 0.211 28.934 28.738 -0.025 0.000 0.921 237 Q HN 0.490 nan 8.270 nan 0.000 0.446 238 T N -3.795 110.796 114.554 0.061 0.000 3.200 238 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 238 T C 0.262 175.045 174.700 0.138 0.000 1.009 238 T CA -0.145 62.035 62.100 0.134 0.000 0.907 238 T CB 0.520 69.458 68.868 0.118 0.000 1.120 238 T HN 0.157 nan 8.240 nan 0.000 0.534 239 A N 0.972 123.837 122.820 0.074 0.000 2.462 239 A HA 0.552 4.872 4.320 -0.000 0.000 0.243 239 A C 1.445 179.013 177.584 -0.027 0.000 1.076 239 A CA -0.373 51.668 52.037 0.007 0.000 0.773 239 A CB 0.308 19.315 19.000 0.013 0.000 1.010 239 A HN 0.272 nan 8.150 nan 0.000 0.493 240 V N 2.677 122.469 119.914 -0.203 0.000 2.446 240 V HA 0.043 4.163 4.120 -0.000 0.000 0.244 240 V C 1.133 177.166 176.094 -0.102 0.000 1.039 240 V CA 1.499 63.607 62.300 -0.320 0.000 1.045 240 V CB -0.710 30.807 31.823 -0.510 0.000 0.681 240 V HN 0.827 nan 8.190 nan 0.000 0.459 241 R N -1.548 118.902 120.500 -0.084 0.000 2.698 241 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 241 R C 0.560 176.842 176.300 -0.031 0.000 1.001 241 R CA 0.076 56.150 56.100 -0.043 0.000 0.896 241 R CB 1.681 31.949 30.300 -0.055 0.000 1.218 241 R HN 0.094 nan 8.270 nan 0.000 0.462 242 A N 1.185 123.997 122.820 -0.014 0.000 2.178 242 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 242 A C 0.729 178.304 177.584 -0.015 0.000 1.157 242 A CA 1.711 53.743 52.037 -0.009 0.000 0.689 242 A CB -0.285 18.714 19.000 -0.002 0.000 0.787 242 A HN 0.775 nan 8.150 nan 0.000 0.465 243 D N -1.356 119.029 120.400 -0.025 0.000 2.571 243 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 243 D C -0.197 176.074 176.300 -0.048 0.000 1.267 243 D CA -0.114 53.868 54.000 -0.031 0.000 0.823 243 D CB -0.372 40.413 40.800 -0.025 0.000 1.056 243 D HN 0.337 nan 8.370 nan 0.000 0.494 244 L N 0.085 121.276 121.223 -0.054 0.000 2.388 244 L HA 0.371 4.711 4.340 -0.000 0.000 0.264 244 L C -0.179 176.650 176.870 -0.069 0.000 0.998 244 L CA -0.964 53.833 54.840 -0.073 0.000 0.817 244 L CB 2.435 44.448 42.059 -0.078 0.000 1.338 244 L HN -0.105 nan 8.230 nan 0.000 0.414 245 N N 2.357 121.008 118.700 -0.082 0.000 2.645 245 N HA 0.571 5.311 4.740 -0.000 0.000 0.233 245 N C -1.350 174.115 175.510 -0.075 0.000 1.058 245 N CA 0.081 53.092 53.050 -0.064 0.000 0.942 245 N CB 1.004 39.450 38.487 -0.068 0.000 1.210 245 N HN 0.747 nan 8.380 nan 0.000 0.512 246 A N 3.140 125.915 122.820 -0.074 0.000 2.566 246 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 246 A C -1.410 176.104 177.584 -0.116 0.000 1.059 246 A CA -0.869 51.108 52.037 -0.099 0.000 0.691 246 A CB 1.080 20.000 19.000 -0.134 0.000 1.282 246 A HN 0.646 nan 8.150 nan 0.000 0.401 247 N N -0.097 118.537 118.700 -0.109 0.000 2.235 247 N HA 0.565 5.305 4.740 -0.000 0.000 0.293 247 N C -1.682 173.776 175.510 -0.087 0.000 1.083 247 N CA -0.432 52.565 53.050 -0.088 0.000 0.801 247 N CB 1.188 39.679 38.487 0.008 0.000 1.559 247 N HN 0.546 nan 8.380 nan 0.000 0.472 248 Y N 1.209 121.510 120.300 0.002 0.000 2.377 248 Y HA 0.367 4.917 4.550 -0.000 0.000 0.330 248 Y C 0.188 176.090 175.900 0.003 0.000 1.108 248 Y CA 0.072 58.171 58.100 -0.002 0.000 1.308 248 Y CB 0.372 38.828 38.460 -0.007 0.000 1.216 248 Y HN 0.267 nan 8.280 nan 0.000 0.518 249 I N 3.605 124.271 120.570 0.161 0.000 2.498 249 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 249 I C -0.773 175.389 176.117 0.075 0.000 1.032 249 I CA -0.858 60.499 61.300 0.096 0.000 1.073 249 I CB 2.175 40.213 38.000 0.064 0.000 1.251 249 I HN 0.451 nan 8.210 nan 0.000 0.426 250 Q N 5.560 125.392 119.800 0.054 0.000 2.320 250 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 250 Q C -1.876 174.142 176.000 0.029 0.000 1.023 250 Q CA -0.525 55.300 55.803 0.036 0.000 0.744 250 Q CB 2.351 31.101 28.738 0.020 0.000 1.246 250 Q HN 0.513 nan 8.270 nan 0.000 0.462 251 V N 4.652 124.583 119.914 0.029 0.000 2.328 251 V HA 0.569 4.689 4.120 -0.000 0.000 0.278 251 V C 0.947 177.055 176.094 0.022 0.000 1.021 251 V CA 0.599 62.915 62.300 0.026 0.000 0.838 251 V CB 0.480 32.321 31.823 0.030 0.000 0.999 251 V HN 1.093 nan 8.190 nan 0.000 0.447 252 G N 5.523 114.334 108.800 0.018 0.000 2.574 252 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.301 252 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.301 252 G C 0.754 175.662 174.900 0.013 0.000 1.166 252 G CA 0.734 45.843 45.100 0.016 0.000 0.971 252 G HN 0.588 nan 8.290 nan 0.000 0.542 253 N N 1.108 119.816 118.700 0.013 0.000 2.254 253 N HA 0.106 4.846 4.740 -0.000 0.000 0.190 253 N C 0.254 175.772 175.510 0.014 0.000 1.107 253 N CA 0.831 53.887 53.050 0.011 0.000 0.869 253 N CB 0.460 38.953 38.487 0.010 0.000 0.983 253 N HN 0.518 nan 8.380 nan 0.000 0.487 254 T N 2.246 116.812 114.554 0.019 0.000 2.737 254 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 254 T C 0.443 175.160 174.700 0.028 0.000 0.922 254 T CA -0.065 62.049 62.100 0.024 0.000 1.079 254 T CB 0.834 69.718 68.868 0.027 0.000 0.892 254 T HN -0.007 nan 8.240 nan 0.000 0.514 255 R N 2.483 123.001 120.500 0.029 0.000 2.393 255 R HA 0.664 5.004 4.340 -0.000 0.000 0.310 255 R C 0.521 176.853 176.300 0.054 0.000 0.968 255 R CA -0.684 55.440 56.100 0.040 0.000 0.867 255 R CB 1.408 31.724 30.300 0.027 0.000 1.124 255 R HN 0.827 nan 8.270 nan 0.000 0.450 256 T N -0.969 113.629 114.554 0.074 0.000 2.647 256 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 256 T C -0.548 174.205 174.700 0.088 0.000 1.126 256 T CA -0.766 61.375 62.100 0.069 0.000 1.040 256 T CB 1.086 69.981 68.868 0.045 0.000 1.472 256 T HN 0.352 nan 8.240 nan 0.000 0.500 257 I N 0.649 121.243 120.570 0.040 0.000 2.569 257 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 257 I C -0.592 175.518 176.117 -0.012 0.000 1.088 257 I CA -1.185 60.106 61.300 -0.014 0.000 1.047 257 I CB 1.978 39.930 38.000 -0.080 0.000 1.237 257 I HN 1.047 nan 8.210 nan 0.000 0.421 258 A N 5.497 128.308 122.820 -0.016 0.000 2.355 258 A HA 0.902 5.222 4.320 -0.000 0.000 0.317 258 A C -0.616 176.962 177.584 -0.011 0.000 1.094 258 A CA -0.463 51.577 52.037 0.006 0.000 0.764 258 A CB 1.360 20.369 19.000 0.015 0.000 1.230 258 A HN 0.942 nan 8.150 nan 0.000 0.448 259 C N 0.916 120.223 119.300 0.012 0.000 3.332 259 C HA 0.838 5.298 4.460 -0.000 0.000 0.329 259 C C -0.500 174.448 174.990 -0.070 0.000 1.434 259 C CA -0.791 58.200 59.018 -0.044 0.000 1.314 259 C CB 0.925 28.617 27.740 -0.080 0.000 1.664 259 C HN 1.153 nan 8.230 nan 0.000 0.457 260 Q N 0.381 120.101 119.800 -0.133 0.000 2.249 260 Q HA 0.453 4.793 4.340 -0.000 0.000 0.226 260 Q C -1.084 174.704 176.000 -0.354 0.000 0.983 260 Q CA -0.377 55.349 55.803 -0.128 0.000 0.930 260 Q CB 0.649 29.336 28.738 -0.084 0.000 1.193 260 Q HN 0.761 nan 8.270 nan 0.000 0.508 261 Y N 2.625 122.701 120.300 -0.374 0.000 2.465 261 Y HA 0.141 4.691 4.550 -0.000 0.000 0.331 261 Y C -2.035 173.587 175.900 -0.462 0.000 1.102 261 Y CA -1.899 55.910 58.100 -0.485 0.000 1.358 261 Y CB 0.645 39.024 38.460 -0.135 0.000 1.213 261 Y HN 0.519 nan 8.280 nan 0.000 0.525 262 P HA -0.033 nan 4.420 nan 0.000 0.266 262 P C -0.578 176.595 177.300 -0.212 0.000 1.195 262 P CA 0.344 63.122 63.100 -0.537 0.000 0.768 262 P CB 0.928 31.943 31.700 -1.141 0.000 0.838 263 L N 2.332 123.443 121.223 -0.187 0.000 2.453 263 L HA 0.095 4.435 4.340 -0.000 0.000 0.261 263 L C 2.477 179.289 176.870 -0.096 0.000 1.179 263 L CA -0.160 54.613 54.840 -0.111 0.000 0.813 263 L CB -0.033 41.960 42.059 -0.110 0.000 1.110 263 L HN 0.499 nan 8.230 nan 0.000 0.466 264 Q N 0.887 120.665 119.800 -0.036 0.000 2.135 264 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 264 Q C 1.937 177.938 176.000 0.001 0.000 0.981 264 Q CA 2.172 57.978 55.803 0.005 0.000 0.856 264 Q CB 0.079 28.840 28.738 0.039 0.000 0.902 264 Q HN 0.878 nan 8.270 nan 0.000 0.425 265 S N -0.803 114.887 115.700 -0.018 0.000 2.474 265 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 265 S C 1.408 175.992 174.600 -0.028 0.000 0.997 265 S CA 0.928 59.123 58.200 -0.009 0.000 0.949 265 S CB 0.014 63.204 63.200 -0.017 0.000 0.766 265 S HN 0.474 nan 8.310 nan 0.000 0.517 266 Q N 0.262 120.016 119.800 -0.077 0.000 2.356 266 Q HA 0.367 4.707 4.340 -0.000 0.000 0.205 266 Q C 1.735 177.652 176.000 -0.138 0.000 0.901 266 Q CA -0.073 55.667 55.803 -0.104 0.000 0.938 266 Q CB -0.206 28.442 28.738 -0.151 0.000 1.081 266 Q HN 0.465 nan 8.270 nan 0.000 0.517 267 L N 1.097 122.219 121.223 -0.168 0.000 1.991 267 L HA -0.333 4.007 4.340 -0.000 0.000 0.221 267 L C 2.484 179.320 176.870 -0.058 0.000 1.079 267 L CA 2.034 56.713 54.840 -0.268 0.000 0.778 267 L CB -0.503 41.450 42.059 -0.178 0.000 0.893 267 L HN 0.358 nan 8.230 nan 0.000 0.437 268 E N -0.363 119.902 120.200 0.108 0.000 2.049 268 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 268 E C 2.314 178.981 176.600 0.112 0.000 1.007 268 E CA 1.801 58.313 56.400 0.187 0.000 0.809 268 E CB -0.113 29.675 29.700 0.147 0.000 0.749 268 E HN 0.303 nan 8.360 nan 0.000 0.450 269 S N -1.038 114.684 115.700 0.037 0.000 2.399 269 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 269 S C 1.888 176.468 174.600 -0.033 0.000 1.022 269 S CA 1.565 59.767 58.200 0.003 0.000 0.983 269 S CB -0.452 62.739 63.200 -0.016 0.000 0.803 269 S HN 0.512 nan 8.310 nan 0.000 0.480 270 H N -0.034 118.907 119.070 -0.214 0.000 2.321 270 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 270 H C 1.591 176.734 175.328 -0.309 0.000 1.087 270 H CA 2.289 58.120 56.048 -0.362 0.000 1.319 270 H CB -0.577 28.794 29.762 -0.651 0.000 1.379 270 H HN 0.466 nan 8.280 nan 0.000 0.501 271 F N 0.195 120.034 119.950 -0.185 0.000 2.216 271 F HA -0.059 4.468 4.527 0.000 0.000 0.300 271 F C 2.752 178.474 175.800 -0.130 0.000 1.085 271 F CA 1.297 59.195 58.000 -0.171 0.000 1.326 271 F CB -0.404 38.538 39.000 -0.097 0.000 1.027 271 F HN 0.081 nan 8.300 nan 0.000 0.497 272 R N 0.249 120.798 120.500 0.081 0.000 2.073 272 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 272 R C 2.341 178.624 176.300 -0.027 0.000 1.134 272 R CA 1.644 57.764 56.100 0.033 0.000 0.952 272 R CB -0.499 29.815 30.300 0.023 0.000 0.850 272 R HN 0.339 nan 8.270 nan 0.000 0.433 273 M N -0.013 119.529 119.600 -0.097 0.000 2.065 273 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 273 M C 1.708 177.929 176.300 -0.133 0.000 1.069 273 M CA 1.838 57.058 55.300 -0.133 0.000 1.110 273 M CB -0.191 32.282 32.600 -0.212 0.000 1.328 273 M HN 0.236 nan 8.290 nan 0.000 0.405 274 L N 0.356 121.462 121.223 -0.194 0.000 2.043 274 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 274 L C 2.835 179.692 176.870 -0.021 0.000 1.075 274 L CA 1.433 56.199 54.840 -0.124 0.000 0.752 274 L CB -1.190 40.793 42.059 -0.127 0.000 0.891 274 L HN 0.502 nan 8.230 nan 0.000 0.432 275 A N 0.004 122.832 122.820 0.013 0.000 1.855 275 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 275 A C 2.146 179.732 177.584 0.005 0.000 1.191 275 A CA 1.403 53.462 52.037 0.036 0.000 0.613 275 A CB -0.446 18.586 19.000 0.053 0.000 0.829 275 A HN 0.447 nan 8.150 nan 0.000 0.442 276 E N -0.383 119.812 120.200 -0.009 0.000 2.204 276 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 276 E C 1.559 178.138 176.600 -0.036 0.000 0.990 276 E CA 1.222 57.611 56.400 -0.017 0.000 0.821 276 E CB -0.255 29.440 29.700 -0.009 0.000 0.750 276 E HN 0.680 nan 8.360 nan 0.000 0.477 277 N N 0.772 119.450 118.700 -0.038 0.000 2.467 277 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 277 N C -0.216 175.236 175.510 -0.096 0.000 1.106 277 N CA 0.157 53.182 53.050 -0.041 0.000 0.892 277 N CB 0.152 38.623 38.487 -0.026 0.000 0.969 277 N HN -0.173 nan 8.380 nan 0.000 0.454 278 R N -0.279 120.151 120.500 -0.116 0.000 3.416 278 R HA -0.137 4.203 4.340 -0.000 0.000 0.263 278 R C -0.888 175.366 176.300 -0.078 0.000 1.053 278 R CA 0.843 56.806 56.100 -0.229 0.000 0.705 278 R CB -3.181 26.697 30.300 -0.703 0.000 1.124 278 R HN 0.184 nan 8.270 nan 0.000 0.444 279 T N 1.702 116.263 114.554 0.013 0.000 2.656 279 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 279 T C -0.755 174.016 174.700 0.119 0.000 1.017 279 T CA -0.108 62.020 62.100 0.046 0.000 1.216 279 T CB 0.622 69.508 68.868 0.030 0.000 0.989 279 T HN 0.232 nan 8.240 nan 0.000 0.507 280 P HA 0.141 nan 4.420 nan 0.000 0.225 280 P C 0.299 177.655 177.300 0.093 0.000 1.156 280 P CA 0.554 63.740 63.100 0.143 0.000 0.787 280 P CB 0.531 32.302 31.700 0.117 0.000 0.802 281 V N -0.202 119.750 119.914 0.063 0.000 3.036 281 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 281 V C -2.117 173.984 176.094 0.011 0.000 1.407 281 V CA -1.011 61.313 62.300 0.040 0.000 0.983 281 V CB 2.328 34.172 31.823 0.034 0.000 1.128 281 V HN -0.142 nan 8.190 nan 0.000 0.439 282 L N 6.548 127.763 121.223 -0.014 0.000 2.318 282 L HA 0.959 5.299 4.340 -0.000 0.000 0.277 282 L C 0.028 176.812 176.870 -0.144 0.000 1.008 282 L CA 0.088 54.883 54.840 -0.075 0.000 0.846 282 L CB 1.171 43.185 42.059 -0.074 0.000 1.220 282 L HN 0.932 nan 8.230 nan 0.000 0.423 283 A N 5.419 128.146 122.820 -0.154 0.000 2.249 283 A HA 0.709 5.029 4.320 -0.000 0.000 0.314 283 A C -0.888 176.497 177.584 -0.332 0.000 1.290 283 A CA -0.474 51.464 52.037 -0.164 0.000 0.893 283 A CB 0.692 19.651 19.000 -0.069 0.000 1.165 283 A HN 0.515 nan 8.150 nan 0.000 0.530 284 V N 4.709 124.387 119.914 -0.394 0.000 2.357 284 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 284 V C 0.495 176.527 176.094 -0.103 0.000 1.018 284 V CA -0.119 61.854 62.300 -0.545 0.000 0.841 284 V CB 1.203 32.435 31.823 -0.986 0.000 0.991 284 V HN 0.864 nan 8.190 nan 0.000 0.437 285 L N 3.691 124.851 121.223 -0.105 0.000 2.769 285 L HA 0.482 4.822 4.340 -0.000 0.000 0.240 285 L C 1.152 178.034 176.870 0.020 0.000 1.163 285 L CA -0.018 54.803 54.840 -0.033 0.000 0.962 285 L CB 0.237 42.126 42.059 -0.283 0.000 1.258 285 L HN 0.680 nan 8.230 nan 0.000 0.513 286 A N 0.834 123.749 122.820 0.158 0.000 2.401 286 A HA 0.436 4.756 4.320 -0.000 0.000 0.259 286 A C 0.771 178.562 177.584 0.346 0.000 1.103 286 A CA -0.198 51.976 52.037 0.229 0.000 0.789 286 A CB 0.359 19.585 19.000 0.378 0.000 1.035 286 A HN 0.355 nan 8.150 nan 0.000 0.491 287 S N 2.242 118.086 115.700 0.240 0.000 2.585 287 S HA 0.180 4.650 4.470 -0.000 0.000 0.273 287 S C 1.048 175.818 174.600 0.284 0.000 1.339 287 S CA 0.101 58.451 58.200 0.251 0.000 1.028 287 S CB 1.054 64.361 63.200 0.178 0.000 0.906 287 S HN 0.663 nan 8.310 nan 0.000 0.528 288 S N 2.061 117.918 115.700 0.262 0.000 2.419 288 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 288 S C 2.051 176.743 174.600 0.153 0.000 1.016 288 S CA 1.370 59.710 58.200 0.232 0.000 0.974 288 S CB -0.567 62.744 63.200 0.185 0.000 0.786 288 S HN 0.768 nan 8.310 nan 0.000 0.492 289 S N 1.526 117.313 115.700 0.144 0.000 2.368 289 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 289 S C 1.835 176.534 174.600 0.164 0.000 1.029 289 S CA 0.877 59.152 58.200 0.124 0.000 0.988 289 S CB -0.231 63.043 63.200 0.124 0.000 0.838 289 S HN 0.564 nan 8.310 nan 0.000 0.462 290 E N 0.981 121.316 120.200 0.226 0.000 2.051 290 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 290 E C 1.981 178.733 176.600 0.253 0.000 0.991 290 E CA 1.083 57.700 56.400 0.362 0.000 0.799 290 E CB -0.289 29.520 29.700 0.180 0.000 0.748 290 E HN 0.445 nan 8.360 nan 0.000 0.449 291 I N 1.059 121.693 120.570 0.107 0.000 2.208 291 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 291 I C 2.489 178.610 176.117 0.006 0.000 1.097 291 I CA 1.007 62.310 61.300 0.005 0.000 1.363 291 I CB -0.294 37.730 38.000 0.039 0.000 1.051 291 I HN 0.103 nan 8.210 nan 0.000 0.413 292 A N 0.250 123.087 122.820 0.027 0.000 1.930 292 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 292 A C 1.409 178.960 177.584 -0.055 0.000 1.175 292 A CA 0.920 52.954 52.037 -0.006 0.000 0.627 292 A CB -0.587 18.419 19.000 0.009 0.000 0.815 292 A HN 0.422 nan 8.150 nan 0.000 0.443 293 N N 1.160 119.803 118.700 -0.095 0.000 2.406 293 N HA 0.004 4.744 4.740 -0.000 0.000 0.274 293 N C 0.608 175.956 175.510 -0.270 0.000 1.249 293 N CA 0.004 52.886 53.050 -0.280 0.000 0.951 293 N CB 0.435 38.536 38.487 -0.645 0.000 1.241 293 N HN 0.279 nan 8.380 nan 0.000 0.485 294 Q N 2.898 122.591 119.800 -0.179 0.000 2.368 294 Q HA -0.107 4.233 4.340 -0.000 0.000 0.210 294 Q C 1.118 177.039 176.000 -0.131 0.000 0.982 294 Q CA 0.928 56.661 55.803 -0.117 0.000 0.884 294 Q CB 0.027 28.717 28.738 -0.080 0.000 0.933 294 Q HN 0.620 nan 8.270 nan 0.000 0.460 295 R N -0.719 119.632 120.500 -0.248 0.000 2.189 295 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 295 R C 1.504 177.786 176.300 -0.031 0.000 1.092 295 R CA 0.651 56.636 56.100 -0.191 0.000 0.989 295 R CB -0.036 30.087 30.300 -0.295 0.000 0.876 295 R HN 0.170 nan 8.270 nan 0.000 0.457 296 F N -0.150 119.764 119.950 -0.060 0.000 2.615 296 F HA 0.232 4.759 4.527 -0.000 0.000 0.297 296 F C 1.687 177.406 175.800 -0.134 0.000 1.124 296 F CA 0.470 58.417 58.000 -0.090 0.000 1.451 296 F CB -0.555 38.389 39.000 -0.094 0.000 1.103 296 F HN 0.164 nan 8.300 nan 0.000 0.569 297 G N 1.173 110.004 108.800 0.052 0.000 2.246 297 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 297 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 297 G C 0.113 174.976 174.900 -0.062 0.000 1.055 297 G CA 0.053 45.145 45.100 -0.015 0.000 0.851 297 G HN 0.289 nan 8.290 nan 0.000 0.500 298 M N 1.893 121.420 119.600 -0.122 0.000 2.103 298 M HA 0.290 4.770 4.480 -0.000 0.000 0.350 298 M C -1.970 174.257 176.300 -0.121 0.000 1.100 298 M CA -1.828 53.244 55.300 -0.380 0.000 1.042 298 M CB 1.544 33.655 32.600 -0.815 0.000 1.368 298 M HN 0.021 nan 8.290 nan 0.000 0.404 299 P HA -0.016 nan 4.420 nan 0.000 0.268 299 P C -0.629 176.870 177.300 0.332 0.000 1.204 299 P CA 0.008 63.251 63.100 0.237 0.000 0.768 299 P CB 0.723 32.571 31.700 0.248 0.000 0.842 300 D N 2.210 122.694 120.400 0.139 0.000 2.767 300 D HA -0.035 4.605 4.640 -0.000 0.000 0.231 300 D C 1.135 177.410 176.300 -0.042 0.000 1.105 300 D CA -0.285 53.680 54.000 -0.059 0.000 1.024 300 D CB -0.960 39.779 40.800 -0.102 0.000 1.123 300 D HN 0.341 nan 8.370 nan 0.000 0.470 301 Y N 0.121 120.441 120.300 0.033 0.000 2.516 301 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 301 Y C 1.044 177.053 175.900 0.182 0.000 1.131 301 Y CA 0.481 58.656 58.100 0.125 0.000 1.281 301 Y CB -0.691 37.772 38.460 0.005 0.000 1.013 301 Y HN 0.122 nan 8.280 nan 0.000 0.554 302 F N -0.969 118.626 119.950 -0.592 0.000 2.704 302 F HA 0.502 5.029 4.527 -0.000 0.000 0.304 302 F C 1.516 177.032 175.800 -0.475 0.000 1.094 302 F CA -0.702 57.007 58.000 -0.485 0.000 1.275 302 F CB -0.210 38.334 39.000 -0.759 0.000 1.073 302 F HN -0.220 nan 8.300 nan 0.000 0.586 303 R N -0.071 119.874 120.500 -0.925 0.000 2.335 303 R HA 0.266 4.606 4.340 -0.000 0.000 0.210 303 R C -0.008 176.135 176.300 -0.261 0.000 0.892 303 R CA 0.061 55.712 56.100 -0.749 0.000 1.048 303 R CB 0.261 30.077 30.300 -0.806 0.000 1.067 303 R HN 0.244 nan 8.270 nan 0.000 0.524 304 Q N 0.060 119.768 119.800 -0.153 0.000 2.387 304 Q HA 0.398 4.738 4.340 -0.000 0.000 0.273 304 Q C -0.742 175.307 176.000 0.082 0.000 1.089 304 Q CA -0.471 55.328 55.803 -0.007 0.000 0.824 304 Q CB 2.399 31.146 28.738 0.014 0.000 1.367 304 Q HN -0.121 nan 8.270 nan 0.000 0.443 305 S N -0.338 115.407 115.700 0.075 0.000 2.617 305 S HA 0.921 5.391 4.470 -0.000 0.000 0.283 305 S C -0.016 174.624 174.600 0.066 0.000 1.189 305 S CA -0.241 58.010 58.200 0.084 0.000 1.036 305 S CB 1.494 64.723 63.200 0.048 0.000 1.014 305 S HN 0.779 nan 8.310 nan 0.000 0.522 306 G N 0.493 109.319 108.800 0.044 0.000 2.430 306 G HA2 0.508 4.468 3.960 -0.000 0.000 0.300 306 G HA3 0.508 4.468 3.960 -0.000 0.000 0.300 306 G C -1.652 173.063 174.900 -0.308 0.000 1.330 306 G CA -0.628 44.377 45.100 -0.159 0.000 0.813 306 G HN 0.593 nan 8.290 nan 0.000 0.487 307 T N 0.414 114.630 114.554 -0.562 0.000 2.824 307 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 307 T C -1.632 172.656 174.700 -0.686 0.000 0.993 307 T CA -0.069 61.777 62.100 -0.422 0.000 0.967 307 T CB 1.115 69.855 68.868 -0.213 0.000 0.960 307 T HN 0.380 nan 8.240 nan 0.000 0.441 308 Y N 1.623 121.912 120.300 -0.018 0.000 2.402 308 Y HA 0.533 5.083 4.550 0.000 0.000 0.325 308 Y C 1.061 176.978 175.900 0.027 0.000 1.009 308 Y CA -0.404 57.719 58.100 0.037 0.000 1.278 308 Y CB 1.267 39.798 38.460 0.119 0.000 1.105 308 Y HN 1.026 nan 8.280 nan 0.000 0.476 309 G N 1.796 110.661 108.800 0.108 0.000 2.565 309 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.295 309 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.295 309 G C 1.128 176.054 174.900 0.044 0.000 1.165 309 G CA 0.679 45.824 45.100 0.075 0.000 0.977 309 G HN 1.050 nan 8.290 nan 0.000 0.546 310 S N -0.054 115.674 115.700 0.047 0.000 2.556 310 S HA 0.566 5.036 4.470 -0.000 0.000 0.216 310 S C 0.856 175.470 174.600 0.024 0.000 0.970 310 S CA 0.411 58.627 58.200 0.026 0.000 0.912 310 S CB 0.130 63.344 63.200 0.024 0.000 0.790 310 S HN 0.662 nan 8.310 nan 0.000 0.504 311 I N 3.070 123.666 120.570 0.044 0.000 2.392 311 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 311 I C -0.024 176.094 176.117 0.002 0.000 0.985 311 I CA -0.454 60.857 61.300 0.019 0.000 1.221 311 I CB 1.878 39.891 38.000 0.020 0.000 1.366 311 I HN 0.182 nan 8.210 nan 0.000 0.467 312 T N 3.325 117.855 114.554 -0.040 0.000 2.807 312 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 312 T C -0.615 174.037 174.700 -0.079 0.000 0.993 312 T CA -0.700 61.370 62.100 -0.049 0.000 0.970 312 T CB 1.570 70.414 68.868 -0.040 0.000 0.950 312 T HN 0.204 nan 8.240 nan 0.000 0.441 313 V N 2.832 122.709 119.914 -0.060 0.000 2.604 313 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 313 V C -0.119 175.989 176.094 0.024 0.000 1.043 313 V CA -0.866 61.389 62.300 -0.076 0.000 0.888 313 V CB 1.675 33.365 31.823 -0.222 0.000 0.995 313 V HN 1.061 nan 8.190 nan 0.000 0.429 314 E N 2.119 122.341 120.200 0.038 0.000 2.199 314 E HA 0.588 4.938 4.350 -0.000 0.000 0.269 314 E C -1.180 175.478 176.600 0.096 0.000 0.899 314 E CA -0.386 56.051 56.400 0.061 0.000 0.772 314 E CB 1.932 31.660 29.700 0.047 0.000 1.155 314 E HN 0.644 nan 8.360 nan 0.000 0.408 315 S N 3.616 119.380 115.700 0.108 0.000 2.530 315 S HA 0.380 4.850 4.470 -0.000 0.000 0.322 315 S C -1.067 173.642 174.600 0.182 0.000 1.085 315 S CA -0.807 57.483 58.200 0.149 0.000 1.096 315 S CB 0.683 63.944 63.200 0.101 0.000 0.988 315 S HN 0.412 nan 8.310 nan 0.000 0.466 316 K N 4.870 125.391 120.400 0.202 0.000 2.265 316 K HA 0.417 4.737 4.320 -0.000 0.000 0.267 316 K C -0.305 176.408 176.600 0.188 0.000 0.994 316 K CA -0.426 55.958 56.287 0.162 0.000 0.860 316 K CB 0.893 33.453 32.500 0.101 0.000 1.099 316 K HN 0.762 nan 8.250 nan 0.000 0.448 317 M N 4.769 124.442 119.600 0.122 0.000 2.200 317 M HA 0.081 4.561 4.480 -0.000 0.000 0.355 317 M C 0.190 176.412 176.300 -0.130 0.000 1.283 317 M CA 0.388 55.611 55.300 -0.128 0.000 1.124 317 M CB 0.665 33.195 32.600 -0.116 0.000 1.625 317 M HN 0.989 nan 8.290 nan 0.000 0.463 318 T N 1.943 116.377 114.554 -0.200 0.000 2.589 318 T HA 0.296 4.646 4.350 -0.000 0.000 0.178 318 T C 0.172 174.804 174.700 -0.113 0.000 0.708 318 T CA -0.498 61.540 62.100 -0.104 0.000 1.734 318 T CB -0.117 68.720 68.868 -0.051 0.000 2.792 318 T HN 0.742 nan 8.240 nan 0.000 0.406 319 Q N 0.514 120.258 119.800 -0.094 0.000 2.195 319 Q HA 0.634 4.974 4.340 -0.000 0.000 0.250 319 Q C -1.177 174.774 176.000 -0.081 0.000 0.988 319 Q CA -1.024 54.736 55.803 -0.071 0.000 0.911 319 Q CB 1.205 29.920 28.738 -0.039 0.000 1.258 319 Q HN 0.548 nan 8.270 nan 0.000 0.475 320 Q N 0.485 120.253 119.800 -0.054 0.000 2.321 320 Q HA 0.570 4.910 4.340 -0.000 0.000 0.270 320 Q C -1.542 174.444 176.000 -0.024 0.000 1.032 320 Q CA -0.754 55.025 55.803 -0.041 0.000 0.784 320 Q CB 2.749 31.464 28.738 -0.039 0.000 1.264 320 Q HN 0.447 nan 8.270 nan 0.000 0.448 321 V N 1.366 121.271 119.914 -0.015 0.000 2.483 321 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 321 V C 0.261 176.349 176.094 -0.010 0.000 1.027 321 V CA -0.810 61.484 62.300 -0.010 0.000 0.855 321 V CB 1.837 33.658 31.823 -0.005 0.000 0.995 321 V HN 0.888 nan 8.190 nan 0.000 0.424 322 G N 3.339 112.131 108.800 -0.014 0.000 2.442 322 G HA2 0.461 4.421 3.960 -0.000 0.000 0.249 322 G HA3 0.461 4.421 3.960 -0.000 0.000 0.249 322 G C 0.360 175.247 174.900 -0.022 0.000 1.263 322 G CA -0.255 44.834 45.100 -0.018 0.000 0.846 322 G HN 0.742 nan 8.290 nan 0.000 0.555 323 L N 1.575 122.780 121.223 -0.031 0.000 2.766 323 L HA 0.391 4.731 4.340 -0.000 0.000 0.242 323 L C 1.240 178.077 176.870 -0.056 0.000 1.136 323 L CA 0.514 55.330 54.840 -0.041 0.000 0.933 323 L CB -0.287 41.743 42.059 -0.047 0.000 1.241 323 L HN 0.954 nan 8.230 nan 0.000 0.522 324 G N -0.337 108.432 108.800 -0.052 0.000 2.587 324 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 324 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 324 G C -0.358 174.501 174.900 -0.068 0.000 1.236 324 G CA -0.584 44.483 45.100 -0.056 0.000 0.820 324 G HN 0.124 nan 8.290 nan 0.000 0.645 325 D N -1.100 119.264 120.400 -0.060 0.000 2.955 325 D HA -0.074 4.566 4.640 -0.000 0.000 0.226 325 D C 1.957 178.223 176.300 -0.056 0.000 1.178 325 D CA 3.574 57.536 54.000 -0.063 0.000 0.808 325 D CB -1.284 39.464 40.800 -0.087 0.000 1.099 325 D HN 2.484 nan 8.370 nan 0.000 0.421 326 G N -1.279 107.494 108.800 -0.045 0.000 2.179 326 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 326 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 326 G C 0.281 175.160 174.900 -0.036 0.000 0.977 326 G CA 0.210 45.290 45.100 -0.034 0.000 0.641 326 G HN 0.475 nan 8.290 nan 0.000 0.533 327 I N 1.737 122.274 120.570 -0.055 0.000 2.471 327 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 327 I C 0.661 176.759 176.117 -0.032 0.000 1.079 327 I CA 0.136 61.403 61.300 -0.054 0.000 1.398 327 I CB 0.657 38.591 38.000 -0.111 0.000 1.403 327 I HN 0.027 nan 8.210 nan 0.000 0.530 328 M N 5.412 125.003 119.600 -0.015 0.000 2.364 328 M HA 0.511 4.991 4.480 -0.000 0.000 0.334 328 M C -0.131 176.165 176.300 -0.007 0.000 1.107 328 M CA -0.739 54.554 55.300 -0.012 0.000 0.988 328 M CB 1.778 34.371 32.600 -0.011 0.000 1.673 328 M HN 0.596 nan 8.290 nan 0.000 0.441 329 A N 2.575 125.397 122.820 0.003 0.000 2.267 329 A HA 0.587 4.907 4.320 -0.000 0.000 0.315 329 A C -0.890 176.709 177.584 0.026 0.000 1.297 329 A CA -0.680 51.371 52.037 0.024 0.000 0.865 329 A CB 0.160 19.180 19.000 0.034 0.000 1.165 329 A HN 0.701 nan 8.150 nan 0.000 0.513 330 D N 2.859 123.297 120.400 0.063 0.000 2.232 330 D HA 0.488 5.128 4.640 -0.000 0.000 0.242 330 D C -0.051 176.303 176.300 0.090 0.000 1.093 330 D CA 0.429 54.462 54.000 0.055 0.000 0.845 330 D CB 1.304 42.211 40.800 0.180 0.000 1.124 330 D HN 0.513 nan 8.370 nan 0.000 0.467 331 M N 1.966 121.494 119.600 -0.119 0.000 2.508 331 M HA 0.472 4.952 4.480 -0.000 0.000 0.327 331 M C -1.035 175.099 176.300 -0.277 0.000 1.160 331 M CA -0.726 54.550 55.300 -0.040 0.000 0.980 331 M CB 1.483 34.078 32.600 -0.009 0.000 1.693 331 M HN 0.282 nan 8.290 nan 0.000 0.452 332 Y N -0.988 119.377 120.300 0.109 0.000 2.638 332 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 332 Y C -0.234 175.720 175.900 0.089 0.000 1.084 332 Y CA -1.081 57.084 58.100 0.110 0.000 1.068 332 Y CB 1.983 40.539 38.460 0.160 0.000 1.294 332 Y HN 0.433 nan 8.280 nan 0.000 0.480 333 T N 2.922 117.631 114.554 0.259 0.000 2.833 333 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 333 T C -0.837 173.972 174.700 0.182 0.000 1.015 333 T CA -0.491 61.710 62.100 0.169 0.000 0.963 333 T CB 0.100 69.032 68.868 0.107 0.000 0.955 333 T HN 0.326 nan 8.240 nan 0.000 0.449 334 L N 3.983 125.314 121.223 0.179 0.000 2.259 334 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 334 L C 0.218 177.174 176.870 0.142 0.000 1.051 334 L CA -0.391 54.560 54.840 0.184 0.000 0.824 334 L CB 0.749 42.954 42.059 0.243 0.000 1.206 334 L HN 0.598 nan 8.230 nan 0.000 0.429 335 T N 4.716 119.334 114.554 0.105 0.000 2.733 335 T HA 0.431 4.781 4.350 -0.000 0.000 0.294 335 T C 0.099 174.822 174.700 0.038 0.000 0.956 335 T CA -0.381 61.761 62.100 0.071 0.000 0.987 335 T CB 0.978 69.878 68.868 0.054 0.000 0.920 335 T HN 0.167 nan 8.240 nan 0.000 0.470 336 I N 4.459 125.051 120.570 0.036 0.000 2.312 336 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 336 I C 0.519 176.633 176.117 -0.005 0.000 1.008 336 I CA -0.587 60.705 61.300 -0.015 0.000 1.226 336 I CB 0.757 38.776 38.000 0.032 0.000 1.371 336 I HN 0.462 nan 8.210 nan 0.000 0.468 337 R N 4.528 125.012 120.500 -0.028 0.000 2.562 337 R HA 0.698 5.038 4.340 -0.000 0.000 0.298 337 R C -0.541 175.752 176.300 -0.011 0.000 0.961 337 R CA -0.762 55.333 56.100 -0.009 0.000 0.881 337 R CB 2.755 33.052 30.300 -0.006 0.000 1.159 337 R HN 0.571 nan 8.270 nan 0.000 0.450 338 E N 1.385 121.587 120.200 0.003 0.000 2.335 338 E HA 0.351 4.701 4.350 -0.000 0.000 0.280 338 E C -1.355 175.251 176.600 0.010 0.000 0.918 338 E CA -0.728 55.676 56.400 0.007 0.000 0.765 338 E CB 1.928 31.637 29.700 0.014 0.000 1.218 338 E HN 0.744 nan 8.360 nan 0.000 0.425 339 A N 2.273 125.098 122.820 0.008 0.000 2.561 339 A HA 0.401 4.721 4.320 -0.000 0.000 0.251 339 A C 1.231 178.821 177.584 0.010 0.000 1.062 339 A CA 1.276 53.318 52.037 0.008 0.000 0.761 339 A CB -0.692 18.312 19.000 0.006 0.000 0.986 339 A HN 1.183 nan 8.150 nan 0.000 0.510 340 G N 1.333 110.139 108.800 0.011 0.000 2.176 340 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 340 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 340 G C 0.139 175.048 174.900 0.014 0.000 0.979 340 G CA 0.521 45.629 45.100 0.012 0.000 0.641 340 G HN 0.896 nan 8.290 nan 0.000 0.530 341 Q N 0.033 119.843 119.800 0.016 0.000 2.301 341 Q HA 0.461 4.801 4.340 -0.000 0.000 0.267 341 Q C 0.110 176.125 176.000 0.024 0.000 1.035 341 Q CA -0.803 55.012 55.803 0.020 0.000 0.856 341 Q CB 1.751 30.502 28.738 0.021 0.000 1.337 341 Q HN 0.429 nan 8.270 nan 0.000 0.450 342 K N 1.134 121.552 120.400 0.030 0.000 2.416 342 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 342 K C -0.620 176.007 176.600 0.046 0.000 1.037 342 K CA 0.166 56.476 56.287 0.039 0.000 0.995 342 K CB 0.449 32.978 32.500 0.049 0.000 0.938 342 K HN 0.410 nan 8.250 nan 0.000 0.475 343 T N 5.498 120.078 114.554 0.043 0.000 2.853 343 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 343 T C 0.168 174.908 174.700 0.066 0.000 0.978 343 T CA 0.086 62.212 62.100 0.044 0.000 1.152 343 T CB 0.068 68.956 68.868 0.033 0.000 0.914 343 T HN 0.434 nan 8.240 nan 0.000 0.539 344 I N 2.979 123.594 120.570 0.075 0.000 2.465 344 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 344 I C 0.185 176.362 176.117 0.101 0.000 1.014 344 I CA -0.770 60.597 61.300 0.111 0.000 1.093 344 I CB 2.049 40.126 38.000 0.128 0.000 1.267 344 I HN 0.611 nan 8.210 nan 0.000 0.431 345 S N 5.480 121.240 115.700 0.101 0.000 2.472 345 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 345 S C -0.735 173.932 174.600 0.111 0.000 1.099 345 S CA -0.687 57.566 58.200 0.089 0.000 1.077 345 S CB 1.858 65.090 63.200 0.053 0.000 1.031 345 S HN 0.282 nan 8.310 nan 0.000 0.487 346 V N 3.657 123.645 119.914 0.123 0.000 2.487 346 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 346 V C -2.618 173.545 176.094 0.115 0.000 1.028 346 V CA -2.198 60.177 62.300 0.125 0.000 0.860 346 V CB 1.580 33.483 31.823 0.134 0.000 0.991 346 V HN 0.740 nan 8.190 nan 0.000 0.427 347 P HA 0.272 nan 4.420 nan 0.000 0.276 347 P C -0.858 176.494 177.300 0.086 0.000 1.243 347 P CA -0.008 63.145 63.100 0.089 0.000 0.768 347 P CB 0.836 32.575 31.700 0.066 0.000 0.856 348 V N 4.973 124.961 119.914 0.123 0.000 2.459 348 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 348 V C 0.058 176.232 176.094 0.134 0.000 1.029 348 V CA -0.674 61.683 62.300 0.095 0.000 0.874 348 V CB 2.256 34.161 31.823 0.136 0.000 0.985 348 V HN 0.179 nan 8.190 nan 0.000 0.438 349 V N 4.324 124.272 119.914 0.056 0.000 2.326 349 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 349 V C -0.283 175.878 176.094 0.111 0.000 1.015 349 V CA -0.468 61.888 62.300 0.093 0.000 0.823 349 V CB 1.022 32.876 31.823 0.052 0.000 1.009 349 V HN 0.950 nan 8.190 nan 0.000 0.436 350 H N 4.537 123.665 119.070 0.098 0.000 2.595 350 H HA 0.538 5.094 4.556 0.000 0.000 0.313 350 H C -1.252 174.170 175.328 0.156 0.000 1.023 350 H CA -0.726 55.384 56.048 0.103 0.000 1.218 350 H CB 1.845 31.799 29.762 0.319 0.000 1.403 350 H HN 0.447 nan 8.280 nan 0.000 0.477 351 V N 5.813 125.771 119.914 0.073 0.000 2.339 351 V HA 0.127 4.247 4.120 -0.000 0.000 0.261 351 V C 1.234 177.243 176.094 -0.142 0.000 1.058 351 V CA 0.371 62.680 62.300 0.015 0.000 0.897 351 V CB 0.938 32.898 31.823 0.228 0.000 1.052 351 V HN 1.027 nan 8.190 nan 0.000 0.480 352 G N 3.887 112.431 108.800 -0.427 0.000 3.141 352 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.218 352 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.218 352 G C 0.632 175.541 174.900 0.015 0.000 1.170 352 G CA 0.031 44.940 45.100 -0.318 0.000 0.769 352 G HN 0.726 nan 8.290 nan 0.000 0.546 353 N N -0.809 117.931 118.700 0.066 0.000 2.571 353 N HA 0.046 4.786 4.740 -0.000 0.000 0.298 353 N C -1.045 174.579 175.510 0.190 0.000 1.671 353 N CA -0.884 52.231 53.050 0.108 0.000 0.900 353 N CB 0.021 38.541 38.487 0.055 0.000 1.365 353 N HN 0.144 nan 8.380 nan 0.000 0.493 354 W N 4.006 125.318 121.300 0.019 0.000 2.347 354 W HA 0.504 5.164 4.660 0.000 0.000 0.321 354 W C -2.602 173.939 176.519 0.038 0.000 0.971 354 W CA -2.655 54.705 57.345 0.024 0.000 1.508 354 W CB 0.665 30.139 29.460 0.024 0.000 1.299 354 W HN 0.011 nan 8.180 nan 0.000 0.399 355 P HA -0.084 nan 4.420 nan 0.000 0.265 355 P C 0.125 177.533 177.300 0.181 0.000 1.187 355 P CA 0.363 63.601 63.100 0.230 0.000 0.766 355 P CB 1.136 32.940 31.700 0.173 0.000 0.820 356 D N 2.076 122.510 120.400 0.055 0.000 2.449 356 D HA -0.068 4.572 4.640 -0.000 0.000 0.236 356 D C 0.674 176.977 176.300 0.004 0.000 1.149 356 D CA 0.761 54.744 54.000 -0.029 0.000 0.878 356 D CB 0.161 40.924 40.800 -0.062 0.000 1.198 356 D HN 0.382 nan 8.370 nan 0.000 0.446 357 Q N -0.300 119.482 119.800 -0.029 0.000 2.481 357 Q HA -0.213 4.127 4.340 -0.000 0.000 0.272 357 Q C -0.373 175.669 176.000 0.071 0.000 1.157 357 Q CA 1.186 56.989 55.803 -0.001 0.000 0.935 357 Q CB -2.129 26.591 28.738 -0.030 0.000 1.338 357 Q HN 0.703 nan 8.270 nan 0.000 0.494 358 T N -4.162 110.492 114.554 0.166 0.000 2.865 358 T HA 0.854 5.204 4.350 -0.000 0.000 0.294 358 T C -0.892 174.056 174.700 0.414 0.000 1.119 358 T CA -0.425 61.810 62.100 0.226 0.000 1.007 358 T CB 2.470 71.467 68.868 0.215 0.000 1.225 358 T HN 0.396 nan 8.240 nan 0.000 0.515 359 A N 1.470 124.445 122.820 0.259 0.000 2.330 359 A HA 0.755 5.075 4.320 -0.000 0.000 0.313 359 A C 0.296 177.828 177.584 -0.087 0.000 1.124 359 A CA -0.725 51.445 52.037 0.223 0.000 0.774 359 A CB 0.865 19.950 19.000 0.143 0.000 1.198 359 A HN 1.690 nan 8.150 nan 0.000 0.465 360 V N 1.587 121.210 119.914 -0.485 0.000 3.003 360 V HA 0.638 4.758 4.120 -0.000 0.000 0.305 360 V C 0.856 176.761 176.094 -0.315 0.000 1.078 360 V CA -0.114 61.844 62.300 -0.570 0.000 1.083 360 V CB 0.788 32.018 31.823 -0.987 0.000 1.039 360 V HN 1.402 nan 8.190 nan 0.000 0.481 361 S N 2.024 117.587 115.700 -0.228 0.000 2.563 361 S HA 0.009 4.479 4.470 -0.000 0.000 0.269 361 S C 1.433 175.955 174.600 -0.130 0.000 1.364 361 S CA 0.222 58.337 58.200 -0.142 0.000 1.010 361 S CB 0.503 63.634 63.200 -0.114 0.000 0.877 361 S HN 1.840 nan 8.310 nan 0.000 0.549 362 S N 0.647 116.297 115.700 -0.083 0.000 2.419 362 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 362 S C 1.335 175.897 174.600 -0.064 0.000 1.016 362 S CA 1.079 59.242 58.200 -0.063 0.000 0.974 362 S CB -0.680 62.491 63.200 -0.048 0.000 0.786 362 S HN 0.787 nan 8.310 nan 0.000 0.492 363 E N 1.363 121.520 120.200 -0.071 0.000 2.072 363 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 363 E C 2.162 178.718 176.600 -0.074 0.000 0.985 363 E CA 0.984 57.346 56.400 -0.063 0.000 0.801 363 E CB -0.618 29.046 29.700 -0.060 0.000 0.750 363 E HN 0.390 nan 8.360 nan 0.000 0.452 364 V N 0.660 120.508 119.914 -0.109 0.000 2.427 364 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 364 V C 2.063 178.081 176.094 -0.126 0.000 1.051 364 V CA 2.112 64.330 62.300 -0.136 0.000 1.048 364 V CB -0.676 31.015 31.823 -0.221 0.000 0.666 364 V HN 0.340 nan 8.190 nan 0.000 0.456 365 T N -0.498 113.980 114.554 -0.127 0.000 2.777 365 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 365 T C 1.956 176.649 174.700 -0.012 0.000 1.040 365 T CA 1.777 63.840 62.100 -0.061 0.000 1.141 365 T CB -0.164 68.686 68.868 -0.030 0.000 0.868 365 T HN 0.427 nan 8.240 nan 0.000 0.444 366 K N 0.994 121.381 120.400 -0.023 0.000 2.057 366 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 366 K C 2.488 179.084 176.600 -0.007 0.000 1.050 366 K CA 1.102 57.383 56.287 -0.009 0.000 0.935 366 K CB -0.287 32.203 32.500 -0.017 0.000 0.715 366 K HN 0.270 nan 8.250 nan 0.000 0.439 367 A N 1.129 123.938 122.820 -0.019 0.000 1.902 367 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 367 A C 2.015 179.600 177.584 0.001 0.000 1.181 367 A CA 1.308 53.337 52.037 -0.014 0.000 0.623 367 A CB -0.557 18.427 19.000 -0.027 0.000 0.818 367 A HN 0.385 nan 8.150 nan 0.000 0.443 368 L N -0.300 120.926 121.223 0.006 0.000 2.027 368 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 368 L C 2.644 179.542 176.870 0.046 0.000 1.074 368 L CA 2.194 57.056 54.840 0.037 0.000 0.745 368 L CB -0.850 41.252 42.059 0.071 0.000 0.898 368 L HN 0.313 nan 8.230 nan 0.000 0.433 369 A N -1.378 121.469 122.820 0.045 0.000 1.933 369 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 369 A C 2.372 179.974 177.584 0.031 0.000 1.175 369 A CA 1.973 54.036 52.037 0.044 0.000 0.628 369 A CB -0.917 18.108 19.000 0.042 0.000 0.814 369 A HN 0.545 nan 8.150 nan 0.000 0.444 370 S N -0.622 115.091 115.700 0.022 0.000 2.368 370 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 370 S C 1.852 176.463 174.600 0.018 0.000 1.029 370 S CA 1.382 59.592 58.200 0.017 0.000 0.988 370 S CB -0.376 62.830 63.200 0.009 0.000 0.838 370 S HN 0.510 nan 8.310 nan 0.000 0.462 371 L N 1.852 123.087 121.223 0.020 0.000 2.056 371 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 371 L C 2.156 179.042 176.870 0.027 0.000 1.078 371 L CA 1.526 56.379 54.840 0.022 0.000 0.749 371 L CB -0.720 41.353 42.059 0.022 0.000 0.901 371 L HN 0.112 nan 8.230 nan 0.000 0.433 372 V N 0.036 119.969 119.914 0.032 0.000 2.295 372 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 372 V C 2.291 178.403 176.094 0.030 0.000 1.049 372 V CA 2.022 64.342 62.300 0.033 0.000 1.024 372 V CB -0.794 31.050 31.823 0.036 0.000 0.648 372 V HN 0.464 nan 8.190 nan 0.000 0.447 373 D N -0.535 119.883 120.400 0.029 0.000 2.117 373 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 373 D C 2.195 178.511 176.300 0.027 0.000 0.987 373 D CA 1.454 55.471 54.000 0.028 0.000 0.829 373 D CB -0.138 40.677 40.800 0.026 0.000 0.961 373 D HN 0.419 nan 8.370 nan 0.000 0.460 374 Q N 0.692 120.506 119.800 0.023 0.000 2.084 374 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 374 Q C 1.958 177.972 176.000 0.023 0.000 0.978 374 Q CA 1.818 57.633 55.803 0.021 0.000 0.844 374 Q CB -0.626 28.122 28.738 0.016 0.000 0.898 374 Q HN 0.128 nan 8.270 nan 0.000 0.426 375 T N 0.323 114.892 114.554 0.026 0.000 2.746 375 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 375 T C 1.715 176.437 174.700 0.036 0.000 1.039 375 T CA 1.381 63.498 62.100 0.029 0.000 1.142 375 T CB -0.592 68.296 68.868 0.033 0.000 0.866 375 T HN 0.462 nan 8.240 nan 0.000 0.444 376 A N 1.406 124.250 122.820 0.040 0.000 1.902 376 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 376 A C 2.220 179.836 177.584 0.053 0.000 1.181 376 A CA 1.844 53.912 52.037 0.051 0.000 0.623 376 A CB -0.587 18.440 19.000 0.045 0.000 0.818 376 A HN 0.424 nan 8.150 nan 0.000 0.443 377 E N -0.236 119.989 120.200 0.041 0.000 2.110 377 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 377 E C 2.012 178.634 176.600 0.036 0.000 0.988 377 E CA 1.906 58.329 56.400 0.038 0.000 0.804 377 E CB -0.543 29.174 29.700 0.028 0.000 0.745 377 E HN 0.538 nan 8.360 nan 0.000 0.458 378 T N -0.011 114.559 114.554 0.028 0.000 2.737 378 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 378 T C 1.783 176.488 174.700 0.009 0.000 1.038 378 T CA 1.682 63.791 62.100 0.015 0.000 1.144 378 T CB -0.236 68.637 68.868 0.008 0.000 0.866 378 T HN 0.039 nan 8.240 nan 0.000 0.434 379 K N 1.336 121.751 120.400 0.025 0.000 2.062 379 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 379 K C 2.347 179.001 176.600 0.090 0.000 1.051 379 K CA 1.060 57.356 56.287 0.015 0.000 0.941 379 K CB -0.193 32.347 32.500 0.067 0.000 0.719 379 K HN 0.120 nan 8.250 nan 0.000 0.440 380 R N 0.356 120.945 120.500 0.150 0.000 2.081 380 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 380 R C 1.953 178.343 176.300 0.149 0.000 1.131 380 R CA 1.947 58.172 56.100 0.207 0.000 0.960 380 R CB -0.501 29.872 30.300 0.122 0.000 0.856 380 R HN 0.303 nan 8.270 nan 0.000 0.436 381 N N 0.317 119.062 118.700 0.075 0.000 2.149 381 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 381 N C 1.884 177.412 175.510 0.030 0.000 1.019 381 N CA 1.674 54.752 53.050 0.047 0.000 0.857 381 N CB -0.187 38.315 38.487 0.024 0.000 0.997 381 N HN 0.167 nan 8.380 nan 0.000 0.426 382 M N -0.446 119.143 119.600 -0.018 0.000 2.080 382 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 382 M C 1.170 177.427 176.300 -0.072 0.000 1.068 382 M CA 1.659 56.902 55.300 -0.094 0.000 1.109 382 M CB -0.897 31.576 32.600 -0.212 0.000 1.342 382 M HN 0.255 nan 8.290 nan 0.000 0.405 383 Y N 0.693 121.001 120.300 0.013 0.000 2.224 383 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 383 Y C 2.548 178.454 175.900 0.010 0.000 1.146 383 Y CA 2.108 60.215 58.100 0.013 0.000 1.182 383 Y CB -0.789 37.679 38.460 0.014 0.000 0.983 383 Y HN 0.450 nan 8.280 nan 0.000 0.524 384 E N -0.029 120.274 120.200 0.171 0.000 2.150 384 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 384 E C 2.177 178.815 176.600 0.063 0.000 0.985 384 E CA 1.267 57.725 56.400 0.097 0.000 0.814 384 E CB -0.073 29.671 29.700 0.073 0.000 0.752 384 E HN 0.479 nan 8.360 nan 0.000 0.466 385 S N 0.133 115.861 115.700 0.048 0.000 2.428 385 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 385 S C 1.680 176.297 174.600 0.028 0.000 1.014 385 S CA 0.616 58.832 58.200 0.026 0.000 0.957 385 S CB -0.059 63.147 63.200 0.009 0.000 0.784 385 S HN 0.152 nan 8.310 nan 0.000 0.499 386 K N 0.846 121.271 120.400 0.042 0.000 2.444 386 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 386 K C 1.002 177.636 176.600 0.057 0.000 1.024 386 K CA 0.339 56.653 56.287 0.045 0.000 1.077 386 K CB -0.197 32.332 32.500 0.050 0.000 0.833 386 K HN 0.551 nan 8.250 nan 0.000 0.517 387 G N 2.335 111.170 108.800 0.060 0.000 2.221 387 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 387 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 387 G C 0.014 174.948 174.900 0.057 0.000 1.041 387 G CA 0.495 45.625 45.100 0.050 0.000 0.807 387 G HN 0.317 nan 8.290 nan 0.000 0.502 388 S N -0.135 115.618 115.700 0.088 0.000 2.537 388 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 388 S C 2.001 176.616 174.600 0.024 0.000 1.299 388 S CA 0.834 59.081 58.200 0.078 0.000 1.067 388 S CB 0.593 63.872 63.200 0.131 0.000 0.864 388 S HN 1.591 nan 8.310 nan 0.000 0.494 389 S N 4.420 120.124 115.700 0.007 0.000 2.474 389 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 389 S C 1.876 176.457 174.600 -0.031 0.000 0.997 389 S CA 0.638 58.833 58.200 -0.009 0.000 0.949 389 S CB -0.588 62.608 63.200 -0.008 0.000 0.766 389 S HN 0.947 nan 8.310 nan 0.000 0.517 390 A N 1.401 124.184 122.820 -0.062 0.000 2.067 390 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 390 A C 2.213 179.752 177.584 -0.074 0.000 1.158 390 A CA 1.233 53.211 52.037 -0.098 0.000 0.661 390 A CB -0.883 17.993 19.000 -0.206 0.000 0.801 390 A HN 0.466 nan 8.150 nan 0.000 0.452 391 V N -0.524 119.364 119.914 -0.043 0.000 2.594 391 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 391 V C 2.677 178.759 176.094 -0.020 0.000 1.069 391 V CA 1.760 64.048 62.300 -0.020 0.000 1.082 391 V CB -0.896 30.932 31.823 0.008 0.000 0.680 391 V HN 0.588 nan 8.190 nan 0.000 0.469 392 A N -1.120 121.686 122.820 -0.023 0.000 2.251 392 A HA 0.046 4.366 4.320 -0.000 0.000 0.209 392 A C 0.934 178.498 177.584 -0.033 0.000 1.187 392 A CA 0.258 52.281 52.037 -0.023 0.000 0.823 392 A CB -0.134 18.856 19.000 -0.017 0.000 0.846 392 A HN 0.444 nan 8.150 nan 0.000 0.486 393 D N 0.142 120.517 120.400 -0.042 0.000 2.441 393 D HA 0.167 4.807 4.640 -0.000 0.000 0.231 393 D C -0.342 175.920 176.300 -0.063 0.000 1.073 393 D CA -0.369 53.599 54.000 -0.053 0.000 0.850 393 D CB 0.696 41.464 40.800 -0.053 0.000 1.062 393 D HN 0.103 nan 8.370 nan 0.000 0.524 394 D N 1.379 121.735 120.400 -0.074 0.000 2.351 394 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 394 D C 1.469 177.694 176.300 -0.124 0.000 0.968 394 D CA 0.686 54.636 54.000 -0.084 0.000 0.899 394 D CB 0.340 41.088 40.800 -0.087 0.000 0.907 394 D HN 0.405 nan 8.370 nan 0.000 0.514 395 S N -0.779 114.824 115.700 -0.161 0.000 2.575 395 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 395 S C 0.700 175.306 174.600 0.010 0.000 0.966 395 S CA -0.247 57.809 58.200 -0.239 0.000 0.911 395 S CB 0.531 63.503 63.200 -0.380 0.000 0.780 395 S HN 0.023 nan 8.310 nan 0.000 0.514 396 K N 0.362 120.753 120.400 -0.016 0.000 2.352 396 K HA 0.617 4.937 4.320 -0.000 0.000 0.240 396 K C -0.334 176.249 176.600 -0.028 0.000 1.017 396 K CA -1.093 55.187 56.287 -0.011 0.000 0.851 396 K CB 1.166 33.632 32.500 -0.057 0.000 1.261 396 K HN 0.043 nan 8.250 nan 0.000 0.451 397 L N 0.159 121.349 121.223 -0.056 0.000 4.089 397 L HA -0.278 4.062 4.340 -0.000 0.000 0.408 397 L C -0.417 176.459 176.870 0.009 0.000 1.184 397 L CA 0.505 55.317 54.840 -0.046 0.000 0.947 397 L CB -1.400 40.628 42.059 -0.052 0.000 2.066 397 L HN 0.562 nan 8.230 nan 0.000 0.851 398 R N 0.326 120.842 120.500 0.027 0.000 2.428 398 R HA 0.466 4.806 4.340 -0.000 0.000 0.294 398 R C -2.267 174.054 176.300 0.036 0.000 1.000 398 R CA -1.786 54.342 56.100 0.046 0.000 0.960 398 R CB 0.713 31.067 30.300 0.090 0.000 1.076 398 R HN -0.180 nan 8.270 nan 0.000 0.475 399 P HA 0.028 nan 4.420 nan 0.000 0.271 399 P C -0.811 176.497 177.300 0.013 0.000 1.216 399 P CA -0.122 62.993 63.100 0.024 0.000 0.771 399 P CB 0.758 32.474 31.700 0.026 0.000 0.864 400 V N 5.673 125.586 119.914 -0.003 0.000 2.347 400 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 400 V C 0.239 176.321 176.094 -0.020 0.000 1.021 400 V CA -0.240 62.053 62.300 -0.010 0.000 0.847 400 V CB 0.751 32.560 31.823 -0.023 0.000 0.990 400 V HN 0.340 nan 8.190 nan 0.000 0.444 401 I N 5.655 126.223 120.570 -0.004 0.000 2.530 401 I HA 0.778 4.948 4.170 -0.000 0.000 0.297 401 I C -0.229 175.911 176.117 0.039 0.000 1.011 401 I CA -0.090 61.191 61.300 -0.031 0.000 1.107 401 I CB 1.859 39.849 38.000 -0.017 0.000 1.285 401 I HN 0.963 nan 8.210 nan 0.000 0.436 402 H N 3.433 122.457 119.070 -0.077 0.000 2.887 402 H HA 0.835 5.391 4.556 0.000 0.000 0.290 402 H C -1.098 174.185 175.328 -0.075 0.000 1.429 402 H CA -1.057 54.947 56.048 -0.074 0.000 1.137 402 H CB 0.742 30.459 29.762 -0.075 0.000 1.824 402 H HN 0.660 nan 8.280 nan 0.000 0.520 403 C N -0.970 118.555 119.300 0.376 0.000 3.924 403 C HA 0.492 4.952 4.460 -0.000 0.000 0.297 403 C C 1.790 177.032 174.990 0.420 0.000 5.311 403 C CA -0.156 59.042 59.018 0.300 0.000 1.550 403 C CB 0.485 28.229 27.740 0.006 0.000 6.086 403 C HN 1.010 nan 8.230 nan 0.000 0.470 404 R N 0.993 121.621 120.500 0.215 0.000 2.051 404 R HA 0.200 4.540 4.340 -0.000 0.000 0.225 404 R C 1.904 178.325 176.300 0.201 0.000 1.155 404 R CA 1.804 58.016 56.100 0.186 0.000 0.945 404 R CB -0.595 29.750 30.300 0.075 0.000 0.840 404 R HN 0.754 nan 8.270 nan 0.000 0.432 405 A N -0.763 122.178 122.820 0.201 0.000 2.063 405 A HA 0.262 4.582 4.320 -0.000 0.000 0.211 405 A C 1.193 178.829 177.584 0.087 0.000 1.177 405 A CA 0.680 52.851 52.037 0.222 0.000 0.759 405 A CB 0.182 19.271 19.000 0.148 0.000 0.857 405 A HN 0.608 nan 8.150 nan 0.000 0.468 406 G N -0.730 108.101 108.800 0.052 0.000 2.212 406 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.255 406 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.255 406 G C 0.593 175.493 174.900 0.000 0.000 1.062 406 G CA 0.773 45.892 45.100 0.030 0.000 0.815 406 G HN 1.709 nan 8.290 nan 0.000 0.497 407 V N -4.498 115.400 119.914 -0.026 0.000 3.392 407 V HA 0.724 4.844 4.120 -0.000 0.000 0.294 407 V C 1.316 177.382 176.094 -0.047 0.000 1.561 407 V CA 1.149 63.431 62.300 -0.031 0.000 1.056 407 V CB 0.085 31.887 31.823 -0.035 0.000 0.882 407 V HN 1.082 nan 8.190 nan 0.000 0.440 408 G N 0.949 109.702 108.800 -0.079 0.000 2.446 408 G HA2 0.183 4.143 3.960 -0.000 0.000 0.200 408 G HA3 0.183 4.143 3.960 -0.000 0.000 0.200 408 G C 1.241 176.067 174.900 -0.123 0.000 1.707 408 G CA 0.281 45.331 45.100 -0.082 0.000 0.697 408 G HN 0.225 nan 8.290 nan 0.000 0.675 409 R N 0.276 120.594 120.500 -0.303 0.000 2.105 409 R HA -0.013 4.327 4.340 -0.000 0.000 0.239 409 R C 2.718 178.792 176.300 -0.376 0.000 1.135 409 R CA 1.849 57.557 56.100 -0.653 0.000 0.967 409 R CB -0.587 28.916 30.300 -1.329 0.000 0.861 409 R HN 0.315 nan 8.270 nan 0.000 0.442 410 T N 0.771 115.187 114.554 -0.230 0.000 2.708 410 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 410 T C 1.958 176.635 174.700 -0.037 0.000 1.037 410 T CA 1.527 63.563 62.100 -0.106 0.000 1.146 410 T CB -0.257 68.581 68.868 -0.049 0.000 0.865 410 T HN 0.405 nan 8.240 nan 0.000 0.435 411 A N 0.962 123.767 122.820 -0.025 0.000 1.933 411 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 411 A C 2.258 179.867 177.584 0.041 0.000 1.175 411 A CA 1.849 53.893 52.037 0.011 0.000 0.628 411 A CB -0.728 18.278 19.000 0.010 0.000 0.814 411 A HN 0.568 nan 8.150 nan 0.000 0.444 412 Q N -0.923 118.914 119.800 0.062 0.000 2.050 412 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 412 Q C 2.003 178.091 176.000 0.147 0.000 0.980 412 Q CA 1.741 57.624 55.803 0.134 0.000 0.840 412 Q CB -0.241 28.652 28.738 0.258 0.000 0.898 412 Q HN 0.549 nan 8.270 nan 0.000 0.424 413 L N 0.614 121.925 121.223 0.147 0.000 2.017 413 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 413 L C 2.021 178.940 176.870 0.081 0.000 1.073 413 L CA 1.538 56.461 54.840 0.137 0.000 0.745 413 L CB -0.683 41.446 42.059 0.116 0.000 0.894 413 L HN 0.293 nan 8.230 nan 0.000 0.432 414 I N 0.290 120.894 120.570 0.056 0.000 2.163 414 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 414 I C 2.645 178.790 176.117 0.047 0.000 1.085 414 I CA 1.462 62.789 61.300 0.045 0.000 1.347 414 I CB -2.358 35.663 38.000 0.036 0.000 1.044 414 I HN 0.398 nan 8.210 nan 0.000 0.408 415 G N 0.651 109.482 108.800 0.052 0.000 2.446 415 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 415 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 415 G C 1.853 176.782 174.900 0.048 0.000 1.168 415 G CA 1.182 46.311 45.100 0.049 0.000 0.771 415 G HN 0.510 nan 8.290 nan 0.000 0.551 416 A N 0.401 123.255 122.820 0.057 0.000 1.933 416 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 416 A C 2.475 180.083 177.584 0.041 0.000 1.175 416 A CA 1.775 53.841 52.037 0.048 0.000 0.628 416 A CB -0.332 18.703 19.000 0.059 0.000 0.814 416 A HN 0.398 nan 8.150 nan 0.000 0.444 417 M N -0.473 119.154 119.600 0.044 0.000 2.117 417 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 417 M C 2.569 178.889 176.300 0.032 0.000 1.065 417 M CA 1.788 57.111 55.300 0.037 0.000 1.114 417 M CB -0.706 31.918 32.600 0.039 0.000 1.361 417 M HN 0.799 nan 8.290 nan 0.000 0.408 418 C N 0.353 119.673 119.300 0.033 0.000 2.435 418 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 418 C C 2.448 177.454 174.990 0.027 0.000 1.321 418 C CA 0.397 59.433 59.018 0.030 0.000 1.752 418 C CB -0.916 26.842 27.740 0.031 0.000 1.959 418 C HN 0.533 nan 8.230 nan 0.000 0.500 419 M N 1.164 120.781 119.600 0.028 0.000 2.557 419 M HA -0.010 4.470 4.480 -0.000 0.000 0.259 419 M C 1.432 177.745 176.300 0.020 0.000 1.086 419 M CA 1.041 56.356 55.300 0.025 0.000 1.096 419 M CB -0.559 32.055 32.600 0.025 0.000 1.424 419 M HN 0.499 nan 8.290 nan 0.000 0.488 420 N N 0.149 118.861 118.700 0.021 0.000 2.373 420 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 420 N C -0.016 175.504 175.510 0.017 0.000 1.082 420 N CA 0.237 53.297 53.050 0.017 0.000 0.885 420 N CB 0.324 38.822 38.487 0.018 0.000 0.977 420 N HN 0.109 nan 8.380 nan 0.000 0.462 421 D N -0.031 120.381 120.400 0.019 0.000 2.358 421 D HA -0.017 4.623 4.640 -0.000 0.000 0.258 421 D C 0.644 176.953 176.300 0.016 0.000 1.223 421 D CA 0.124 54.135 54.000 0.018 0.000 0.886 421 D CB 0.768 41.580 40.800 0.019 0.000 1.120 421 D HN 0.246 nan 8.370 nan 0.000 0.482 422 S N 3.511 119.219 115.700 0.014 0.000 2.595 422 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 422 S C 1.216 175.823 174.600 0.012 0.000 0.974 422 S CA 0.345 58.552 58.200 0.013 0.000 0.942 422 S CB 0.021 63.228 63.200 0.011 0.000 0.766 422 S HN 0.494 nan 8.310 nan 0.000 0.536 423 R N 0.596 121.104 120.500 0.013 0.000 2.362 423 R HA 0.291 4.631 4.340 -0.000 0.000 0.227 423 R C 0.068 176.376 176.300 0.013 0.000 0.905 423 R CA -0.038 56.069 56.100 0.012 0.000 1.067 423 R CB 0.025 30.331 30.300 0.011 0.000 1.078 423 R HN 0.278 nan 8.270 nan 0.000 0.516 424 N N 0.959 119.669 118.700 0.015 0.000 2.455 424 N HA 0.007 4.747 4.740 -0.000 0.000 0.258 424 N C -0.457 175.064 175.510 0.019 0.000 1.158 424 N CA 0.134 53.194 53.050 0.017 0.000 0.893 424 N CB 0.949 39.448 38.487 0.020 0.000 1.173 424 N HN -0.029 nan 8.380 nan 0.000 0.503 425 S N 0.899 116.609 115.700 0.017 0.000 2.549 425 S HA -0.024 4.446 4.470 -0.000 0.000 0.286 425 S C 0.808 175.419 174.600 0.019 0.000 1.314 425 S CA 0.369 58.580 58.200 0.018 0.000 1.062 425 S CB 0.316 63.525 63.200 0.015 0.000 0.865 425 S HN 0.319 nan 8.310 nan 0.000 0.498 426 Q N -0.142 119.672 119.800 0.023 0.000 2.311 426 Q HA -0.216 4.124 4.340 -0.000 0.000 0.178 426 Q C -0.228 175.786 176.000 0.023 0.000 0.596 426 Q CA 0.879 56.696 55.803 0.022 0.000 1.377 426 Q CB -2.079 26.668 28.738 0.016 0.000 1.372 426 Q HN 0.722 nan 8.270 nan 0.000 0.896 427 L N 2.717 123.954 121.223 0.024 0.000 2.500 427 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 427 L C 0.744 177.633 176.870 0.031 0.000 1.149 427 L CA 0.656 55.510 54.840 0.024 0.000 0.897 427 L CB 0.671 42.745 42.059 0.024 0.000 1.178 427 L HN 0.276 nan 8.230 nan 0.000 0.473 428 S N 3.426 119.144 115.700 0.029 0.000 2.669 428 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 428 S C 1.207 175.831 174.600 0.040 0.000 1.225 428 S CA -0.425 57.797 58.200 0.036 0.000 0.991 428 S CB 1.302 64.517 63.200 0.025 0.000 0.987 428 S HN 0.439 nan 8.310 nan 0.000 0.552 429 V N 0.983 120.928 119.914 0.050 0.000 2.427 429 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 429 V C 2.744 178.861 176.094 0.038 0.000 1.051 429 V CA 2.151 64.481 62.300 0.050 0.000 1.048 429 V CB -1.238 30.624 31.823 0.064 0.000 0.666 429 V HN 1.022 nan 8.190 nan 0.000 0.456 430 E N 0.157 120.376 120.200 0.031 0.000 2.058 430 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 430 E C 1.928 178.542 176.600 0.023 0.000 0.997 430 E CA 1.672 58.086 56.400 0.024 0.000 0.801 430 E CB -0.070 29.639 29.700 0.016 0.000 0.746 430 E HN 0.588 nan 8.360 nan 0.000 0.450 431 D N 0.357 120.770 120.400 0.022 0.000 2.092 431 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 431 D C 2.009 178.323 176.300 0.024 0.000 0.994 431 D CA 1.196 55.208 54.000 0.020 0.000 0.828 431 D CB -0.353 40.458 40.800 0.019 0.000 0.963 431 D HN 0.263 nan 8.370 nan 0.000 0.450 432 M N 0.573 120.189 119.600 0.028 0.000 2.110 432 M HA -0.220 4.260 4.480 -0.000 0.000 0.257 432 M C 2.112 178.430 176.300 0.031 0.000 1.071 432 M CA 1.619 56.937 55.300 0.031 0.000 1.096 432 M CB -0.027 32.594 32.600 0.035 0.000 1.300 432 M HN -0.121 nan 8.290 nan 0.000 0.411 433 V N 0.155 120.088 119.914 0.031 0.000 2.453 433 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 433 V C 2.475 178.586 176.094 0.029 0.000 1.048 433 V CA 1.853 64.172 62.300 0.031 0.000 1.049 433 V CB -1.036 30.806 31.823 0.030 0.000 0.672 433 V HN 0.725 nan 8.190 nan 0.000 0.457 434 S N -0.039 115.677 115.700 0.026 0.000 2.383 434 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 434 S C 1.911 176.526 174.600 0.025 0.000 1.026 434 S CA 1.335 59.550 58.200 0.024 0.000 0.981 434 S CB -0.445 62.767 63.200 0.020 0.000 0.818 434 S HN 0.668 nan 8.310 nan 0.000 0.472 435 Q N 0.560 120.375 119.800 0.025 0.000 2.079 435 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 435 Q C 2.366 178.385 176.000 0.032 0.000 0.974 435 Q CA 1.517 57.336 55.803 0.025 0.000 0.840 435 Q CB -0.351 28.401 28.738 0.024 0.000 0.898 435 Q HN 0.598 nan 8.270 nan 0.000 0.430 436 M N -0.112 119.508 119.600 0.034 0.000 2.159 436 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 436 M C 2.079 178.405 176.300 0.043 0.000 1.063 436 M CA 1.474 56.797 55.300 0.038 0.000 1.110 436 M CB -0.178 32.443 32.600 0.035 0.000 1.374 436 M HN 0.117 nan 8.290 nan 0.000 0.411 437 R N -0.501 120.024 120.500 0.042 0.000 2.073 437 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 437 R C 2.071 178.409 176.300 0.063 0.000 1.120 437 R CA 1.060 57.192 56.100 0.053 0.000 0.967 437 R CB -0.373 29.954 30.300 0.045 0.000 0.862 437 R HN 0.219 nan 8.270 nan 0.000 0.436 438 V N 1.107 121.046 119.914 0.043 0.000 2.809 438 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 438 V C 1.721 177.831 176.094 0.026 0.000 1.080 438 V CA 1.530 63.847 62.300 0.028 0.000 1.102 438 V CB -0.255 31.575 31.823 0.013 0.000 0.705 438 V HN 0.353 nan 8.190 nan 0.000 0.475 439 Q N -1.063 118.761 119.800 0.041 0.000 2.356 439 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 439 Q C 1.991 178.030 176.000 0.065 0.000 0.901 439 Q CA 0.287 56.118 55.803 0.047 0.000 0.938 439 Q CB 0.563 29.330 28.738 0.049 0.000 1.081 439 Q HN 0.599 nan 8.270 nan 0.000 0.517 440 R N 0.047 120.599 120.500 0.085 0.000 4.480 440 R HA 0.069 4.409 4.340 -0.000 0.000 0.131 440 R C -0.861 175.552 176.300 0.188 0.000 1.015 440 R CA 0.948 57.111 56.100 0.105 0.000 0.941 440 R CB 0.707 31.046 30.300 0.065 0.000 1.426 440 R HN 0.243 nan 8.270 nan 0.000 0.435 441 N N -2.261 116.529 118.700 0.150 0.000 3.185 441 N HA 0.169 4.909 4.740 -0.000 0.000 0.238 441 N C -0.036 175.534 175.510 0.100 0.000 1.451 441 N CA -0.279 52.878 53.050 0.177 0.000 0.888 441 N CB 0.658 39.167 38.487 0.036 0.000 1.413 441 N HN 0.133 nan 8.380 nan 0.000 0.511 442 G N -0.545 108.310 108.800 0.093 0.000 2.776 442 G HA2 0.036 3.996 3.960 -0.000 0.000 0.209 442 G HA3 0.036 3.996 3.960 -0.000 0.000 0.209 442 G C 0.608 175.519 174.900 0.018 0.000 1.145 442 G CA 0.425 45.559 45.100 0.056 0.000 0.791 442 G HN 0.593 nan 8.290 nan 0.000 0.530 443 I N 0.195 120.765 120.570 -0.000 0.000 3.228 443 I HA 0.118 4.288 4.170 -0.000 0.000 0.279 443 I C 0.697 176.807 176.117 -0.011 0.000 1.221 443 I CA -0.272 61.016 61.300 -0.020 0.000 1.458 443 I CB -0.098 37.872 38.000 -0.049 0.000 1.105 443 I HN 0.025 nan 8.210 nan 0.000 0.445 444 M N 2.286 121.888 119.600 0.003 0.000 2.366 444 M HA -0.100 4.380 4.480 -0.000 0.000 0.414 444 M C 0.335 176.641 176.300 0.010 0.000 1.578 444 M CA 1.035 56.340 55.300 0.008 0.000 0.892 444 M CB -0.697 31.917 32.600 0.023 0.000 2.082 444 M HN 0.103 nan 8.290 nan 0.000 0.498 445 V N 3.315 123.233 119.914 0.006 0.000 6.358 445 V HA -0.250 3.870 4.120 -0.000 0.000 0.342 445 V C 1.313 177.410 176.094 0.006 0.000 0.475 445 V CA 0.965 63.274 62.300 0.016 0.000 0.971 445 V CB -1.978 29.860 31.823 0.027 0.000 0.978 445 V HN 1.005 nan 8.190 nan 0.000 0.642 446 Q N 1.180 120.974 119.800 -0.010 0.000 2.030 446 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 446 Q C 1.162 177.155 176.000 -0.013 0.000 0.986 446 Q CA 1.597 57.385 55.803 -0.025 0.000 0.843 446 Q CB 0.290 28.997 28.738 -0.052 0.000 0.904 446 Q HN 0.718 nan 8.270 nan 0.000 0.420 447 K N 0.923 121.325 120.400 0.004 0.000 2.118 447 K HA 0.114 4.434 4.320 -0.000 0.000 0.254 447 K C 0.282 176.897 176.600 0.025 0.000 0.961 447 K CA -0.328 55.967 56.287 0.013 0.000 0.876 447 K CB 1.127 33.641 32.500 0.024 0.000 1.077 447 K HN 0.076 nan 8.250 nan 0.000 0.440 448 D N 1.710 122.123 120.400 0.021 0.000 2.144 448 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 448 D C 1.108 177.427 176.300 0.032 0.000 0.984 448 D CA 1.492 55.506 54.000 0.024 0.000 0.834 448 D CB 0.325 41.136 40.800 0.019 0.000 0.955 448 D HN 0.502 nan 8.370 nan 0.000 0.465 449 E N 0.756 120.978 120.200 0.036 0.000 2.204 449 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 449 E C 2.091 178.726 176.600 0.059 0.000 0.990 449 E CA 0.756 57.181 56.400 0.042 0.000 0.821 449 E CB -0.161 29.566 29.700 0.046 0.000 0.750 449 E HN 0.428 nan 8.360 nan 0.000 0.477 450 Q N -0.433 119.410 119.800 0.073 0.000 2.187 450 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 450 Q C 2.023 178.066 176.000 0.072 0.000 0.957 450 Q CA 0.545 56.406 55.803 0.098 0.000 0.857 450 Q CB -0.032 28.769 28.738 0.105 0.000 0.929 450 Q HN 0.208 nan 8.270 nan 0.000 0.453 451 L N 1.340 122.595 121.223 0.053 0.000 2.093 451 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 451 L C 1.345 178.241 176.870 0.043 0.000 1.085 451 L CA 1.809 56.677 54.840 0.046 0.000 0.755 451 L CB -0.327 41.755 42.059 0.038 0.000 0.904 451 L HN 0.059 nan 8.230 nan 0.000 0.435 452 D N -0.733 119.690 120.400 0.038 0.000 2.149 452 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 452 D C 2.335 178.649 176.300 0.022 0.000 0.990 452 D CA 1.560 55.578 54.000 0.030 0.000 0.839 452 D CB -0.212 40.602 40.800 0.024 0.000 0.948 452 D HN 0.288 nan 8.370 nan 0.000 0.460 453 V N 1.025 120.955 119.914 0.027 0.000 2.358 453 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 453 V C 2.628 178.733 176.094 0.019 0.000 1.047 453 V CA 1.055 63.365 62.300 0.017 0.000 1.035 453 V CB -0.407 31.434 31.823 0.029 0.000 0.658 453 V HN 0.217 nan 8.190 nan 0.000 0.452 454 L N -0.725 120.520 121.223 0.036 0.000 2.083 454 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 454 L C 2.488 179.376 176.870 0.031 0.000 1.083 454 L CA 1.174 56.037 54.840 0.037 0.000 0.752 454 L CB -0.555 41.533 42.059 0.048 0.000 0.899 454 L HN 0.264 nan 8.230 nan 0.000 0.433 455 I N 0.405 120.996 120.570 0.036 0.000 2.142 455 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 455 I C 2.582 178.690 176.117 -0.015 0.000 1.078 455 I CA 1.548 62.876 61.300 0.046 0.000 1.343 455 I CB -1.006 37.032 38.000 0.064 0.000 1.046 455 I HN 0.313 nan 8.210 nan 0.000 0.405 456 K N 1.007 121.388 120.400 -0.032 0.000 2.044 456 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 456 K C 2.258 178.801 176.600 -0.095 0.000 1.049 456 K CA 1.382 57.622 56.287 -0.078 0.000 0.927 456 K CB -0.138 32.331 32.500 -0.052 0.000 0.713 456 K HN 0.234 nan 8.250 nan 0.000 0.443 457 L N 0.185 121.377 121.223 -0.052 0.000 2.083 457 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 457 L C 2.595 179.433 176.870 -0.053 0.000 1.083 457 L CA 1.101 55.914 54.840 -0.045 0.000 0.752 457 L CB -0.533 41.517 42.059 -0.014 0.000 0.899 457 L HN 0.320 nan 8.230 nan 0.000 0.433 458 A N 0.165 122.961 122.820 -0.040 0.000 1.858 458 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 458 A C 2.244 179.757 177.584 -0.118 0.000 1.190 458 A CA 1.885 53.916 52.037 -0.009 0.000 0.617 458 A CB -0.605 18.444 19.000 0.081 0.000 0.827 458 A HN 0.471 nan 8.150 nan 0.000 0.443 459 E N -0.407 119.564 120.200 -0.382 0.000 2.118 459 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 459 E C 1.967 178.326 176.600 -0.401 0.000 0.992 459 E CA 1.296 57.157 56.400 -0.898 0.000 0.804 459 E CB -0.545 28.498 29.700 -1.095 0.000 0.741 459 E HN 0.491 nan 8.360 nan 0.000 0.458 460 G N 0.129 108.791 108.800 -0.231 0.000 2.450 460 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 460 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 460 G C 1.341 176.193 174.900 -0.080 0.000 1.130 460 G CA 0.914 45.936 45.100 -0.130 0.000 0.760 460 G HN 0.355 nan 8.290 nan 0.000 0.557 461 Q N -0.779 118.985 119.800 -0.061 0.000 2.356 461 Q HA 0.297 4.637 4.340 -0.000 0.000 0.205 461 Q C 1.592 177.600 176.000 0.014 0.000 0.901 461 Q CA 0.264 56.057 55.803 -0.016 0.000 0.938 461 Q CB 0.663 29.401 28.738 -0.000 0.000 1.081 461 Q HN 0.462 nan 8.270 nan 0.000 0.517 462 G N 2.431 111.243 108.800 0.020 0.000 2.147 462 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 462 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 462 G C -0.022 174.979 174.900 0.168 0.000 1.005 462 G CA 0.205 45.377 45.100 0.119 0.000 0.713 462 G HN 0.284 nan 8.290 nan 0.000 0.515 463 R N 1.240 121.831 120.500 0.151 0.000 2.340 463 R HA 0.429 4.769 4.340 -0.000 0.000 0.300 463 R C -1.784 174.644 176.300 0.215 0.000 1.069 463 R CA -1.427 54.756 56.100 0.138 0.000 0.984 463 R CB 0.795 31.148 30.300 0.089 0.000 1.003 463 R HN 0.163 nan 8.270 nan 0.000 0.459 464 P HA -0.045 nan 4.420 nan 0.000 0.269 464 P C 0.141 177.483 177.300 0.070 0.000 1.209 464 P CA 0.095 63.226 63.100 0.051 0.000 0.776 464 P CB 0.895 32.599 31.700 0.006 0.000 0.876 465 L N 1.105 122.335 121.223 0.012 0.000 2.185 465 L HA 0.130 4.470 4.340 -0.000 0.000 0.198 465 L C 1.331 178.207 176.870 0.010 0.000 1.079 465 L CA 0.708 55.574 54.840 0.043 0.000 0.780 465 L CB -0.363 41.716 42.059 0.034 0.000 0.955 465 L HN 0.278 nan 8.230 nan 0.000 0.462 466 L N -0.229 120.979 121.223 -0.026 0.000 2.387 466 L HA 0.238 4.578 4.340 -0.000 0.000 0.266 466 L C -0.260 176.599 176.870 -0.018 0.000 1.059 466 L CA -0.328 54.501 54.840 -0.019 0.000 0.801 466 L CB 1.107 43.148 42.059 -0.030 0.000 1.223 466 L HN 0.132 nan 8.230 nan 0.000 0.456 467 N N -0.332 118.362 118.700 -0.010 0.000 2.479 467 N HA 0.261 5.001 4.740 -0.000 0.000 0.285 467 N C -0.699 174.803 175.510 -0.013 0.000 1.075 467 N CA -0.473 52.572 53.050 -0.008 0.000 0.967 467 N CB 1.352 39.838 38.487 -0.002 0.000 1.137 467 N HN 0.546 nan 8.380 nan 0.000 0.472 468 S N 0.000 115.692 115.700 -0.014 0.000 2.498 468 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 468 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 468 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517