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 1c4t_1_C DATA FIRST_RESID 172 DATA SEQUENCE ARSEKRVPXX XXRKRVAERL LEAKNSTAML TTFNEVNMKP IMDLRXXYGE DATA SEQUENCE AFEKRHGIRL GFMSFYVKAV VEALKRYPEV NASIDGXXVV YHNYFDVSMA DATA SEQUENCE VSTPRGLVTP VLRDVDTLGM ADIEKKIKEL AVKGRDGKLT VEDLTGGNFT DATA SEQUENCE ITNGGVFGSL MSTPIINPPQ SAILGMHAIK DRPMAVNGQV EILPMMYLAL DATA SEQUENCE SYDHRLIDGR ESVGFLVTIK ELLEDPTRLL LD 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 172 A HA 0.000 nan 4.320 nan 0.000 0.244 172 A C 0.000 177.583 177.584 -0.002 0.000 1.274 172 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 172 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 173 R N 1.345 121.843 120.500 -0.002 0.000 2.513 173 R HA 0.607 4.947 4.340 0.000 0.000 0.283 173 R C -1.476 174.822 176.300 -0.003 0.000 1.535 173 R CA 0.293 56.392 56.100 -0.003 0.000 1.315 173 R CB 0.932 31.230 30.300 -0.003 0.000 1.163 173 R HN 0.327 nan 8.270 nan 0.000 0.573 174 S N 1.544 117.242 115.700 -0.003 0.000 2.513 174 S HA 0.319 4.789 4.470 0.000 0.000 0.299 174 S C -0.687 173.911 174.600 -0.004 0.000 1.087 174 S CA -0.936 57.262 58.200 -0.003 0.000 1.012 174 S CB 2.070 65.268 63.200 -0.003 0.000 1.044 174 S HN 0.463 nan 8.310 nan 0.000 0.485 175 E N 2.068 122.266 120.200 -0.004 0.000 2.026 175 E HA 0.091 4.441 4.350 0.000 0.000 0.253 175 E C -0.444 176.154 176.600 -0.004 0.000 1.056 175 E CA -0.315 56.083 56.400 -0.004 0.000 0.927 175 E CB 0.511 30.208 29.700 -0.004 0.000 1.172 175 E HN 0.275 nan 8.360 nan 0.000 0.445 176 K N 3.554 123.951 120.400 -0.004 0.000 2.363 176 K HA 0.094 4.414 4.320 0.000 0.000 0.289 176 K C -0.501 176.097 176.600 -0.004 0.000 1.063 176 K CA -0.205 56.080 56.287 -0.004 0.000 0.967 176 K CB 0.270 32.768 32.500 -0.004 0.000 0.987 176 K HN 0.265 nan 8.250 nan 0.000 0.473 177 R N 2.783 123.280 120.500 -0.004 0.000 2.220 177 R HA 0.179 4.519 4.340 0.000 0.000 0.340 177 R C -0.243 176.054 176.300 -0.004 0.000 1.076 177 R CA -0.384 55.714 56.100 -0.004 0.000 0.920 177 R CB 1.327 31.625 30.300 -0.004 0.000 1.062 177 R HN 0.267 nan 8.270 nan 0.000 0.469 178 V N 5.513 125.424 119.914 -0.005 0.000 2.546 178 V HA 0.289 4.409 4.120 0.000 0.000 0.284 178 V C -1.061 175.030 176.094 -0.004 0.000 1.050 178 V CA -1.460 60.837 62.300 -0.005 0.000 0.981 178 V CB 1.052 32.872 31.823 -0.005 0.000 0.990 178 V HN 0.784 nan 8.190 nan 0.000 0.474 185 K N 1.528 121.925 120.400 -0.005 0.000 2.167 185 K HA -0.024 4.296 4.320 0.000 0.000 0.203 185 K C 2.131 178.729 176.600 -0.004 0.000 1.052 185 K CA 1.418 57.703 56.287 -0.005 0.000 0.956 185 K CB 0.206 32.703 32.500 -0.004 0.000 0.735 185 K HN 0.162 nan 8.250 nan 0.000 0.451 186 R N 0.686 121.184 120.500 -0.003 0.000 2.062 186 R HA -0.034 4.306 4.340 0.000 0.000 0.229 186 R C 2.329 178.627 176.300 -0.003 0.000 1.128 186 R CA 1.618 57.717 56.100 -0.002 0.000 0.960 186 R CB -1.490 28.810 30.300 -0.000 0.000 0.855 186 R HN 0.093 nan 8.270 nan 0.000 0.432 187 V N 1.068 120.980 119.914 -0.004 0.000 2.343 187 V HA -0.204 3.916 4.120 0.000 0.000 0.247 187 V C 3.004 179.093 176.094 -0.008 0.000 1.051 187 V CA 1.833 64.130 62.300 -0.005 0.000 1.036 187 V CB -0.991 30.828 31.823 -0.006 0.000 0.654 187 V HN 0.728 nan 8.190 nan 0.000 0.451 188 A N -0.513 122.302 122.820 -0.008 0.000 1.908 188 A HA -0.258 4.062 4.320 0.000 0.000 0.218 188 A C 2.237 179.815 177.584 -0.009 0.000 1.181 188 A CA 1.966 53.997 52.037 -0.009 0.000 0.627 188 A CB -0.461 18.534 19.000 -0.009 0.000 0.818 188 A HN 0.607 nan 8.150 nan 0.000 0.445 189 E N -0.852 119.343 120.200 -0.007 0.000 2.072 189 E HA -0.200 4.150 4.350 0.000 0.000 0.191 189 E C 2.723 179.319 176.600 -0.008 0.000 0.985 189 E CA 1.346 57.742 56.400 -0.007 0.000 0.801 189 E CB -0.235 29.462 29.700 -0.005 0.000 0.750 189 E HN 0.644 nan 8.360 nan 0.000 0.452 190 R N 1.377 121.873 120.500 -0.007 0.000 2.080 190 R HA -0.134 4.206 4.340 0.000 0.000 0.236 190 R C 2.297 178.590 176.300 -0.012 0.000 1.137 190 R CA 1.630 57.726 56.100 -0.008 0.000 0.943 190 R CB -1.695 28.601 30.300 -0.006 0.000 0.846 190 R HN 0.114 nan 8.270 nan 0.000 0.431 191 L N -0.177 121.038 121.223 -0.013 0.000 2.012 191 L HA -0.148 4.192 4.340 0.000 0.000 0.210 191 L C 2.755 179.615 176.870 -0.018 0.000 1.073 191 L CA 1.310 56.141 54.840 -0.017 0.000 0.748 191 L CB -0.596 41.453 42.059 -0.016 0.000 0.891 191 L HN 0.353 nan 8.230 nan 0.000 0.431 192 L N -0.077 121.137 121.223 -0.015 0.000 1.976 192 L HA -0.210 4.130 4.340 0.000 0.000 0.209 192 L C 2.581 179.442 176.870 -0.016 0.000 1.071 192 L CA 1.842 56.673 54.840 -0.015 0.000 0.746 192 L CB -0.742 41.309 42.059 -0.012 0.000 0.890 192 L HN 0.195 nan 8.230 nan 0.000 0.432 193 E N -0.501 119.691 120.200 -0.013 0.000 2.160 193 E HA -0.220 4.130 4.350 0.000 0.000 0.195 193 E C 2.068 178.658 176.600 -0.016 0.000 0.991 193 E CA 1.153 57.545 56.400 -0.013 0.000 0.810 193 E CB -0.154 29.540 29.700 -0.010 0.000 0.742 193 E HN 0.628 nan 8.360 nan 0.000 0.466 194 A N 1.402 124.211 122.820 -0.019 0.000 1.883 194 A HA -0.205 4.115 4.320 0.000 0.000 0.217 194 A C 2.106 179.672 177.584 -0.030 0.000 1.186 194 A CA 1.627 53.649 52.037 -0.024 0.000 0.624 194 A CB -0.307 18.678 19.000 -0.026 0.000 0.822 194 A HN 0.055 nan 8.150 nan 0.000 0.444 195 K N -1.043 119.340 120.400 -0.029 0.000 2.305 195 K HA -0.001 4.319 4.320 0.000 0.000 0.199 195 K C 1.644 178.226 176.600 -0.030 0.000 1.047 195 K CA 0.696 56.963 56.287 -0.034 0.000 0.976 195 K CB -0.055 32.427 32.500 -0.031 0.000 0.765 195 K HN 0.464 nan 8.250 nan 0.000 0.474 196 N N -0.374 118.312 118.700 -0.024 0.000 2.405 196 N HA -0.044 4.696 4.740 0.000 0.000 0.175 196 N C 1.171 176.669 175.510 -0.020 0.000 1.051 196 N CA 0.516 53.553 53.050 -0.021 0.000 0.899 196 N CB 0.492 38.969 38.487 -0.016 0.000 1.000 196 N HN -0.017 nan 8.380 nan 0.000 0.451 197 S N -0.211 115.477 115.700 -0.020 0.000 2.556 197 S HA 0.059 4.529 4.470 0.000 0.000 0.216 197 S C 0.279 174.865 174.600 -0.023 0.000 0.970 197 S CA -0.099 58.089 58.200 -0.019 0.000 0.912 197 S CB -0.001 63.190 63.200 -0.015 0.000 0.790 197 S HN 0.471 nan 8.310 nan 0.000 0.504 198 T N -0.981 113.555 114.554 -0.029 0.000 2.900 198 T HA 0.737 5.087 4.350 0.000 0.000 0.295 198 T C -0.536 174.139 174.700 -0.042 0.000 1.044 198 T CA -0.618 61.462 62.100 -0.034 0.000 0.995 198 T CB 1.714 70.559 68.868 -0.038 0.000 1.072 198 T HN 0.070 nan 8.240 nan 0.000 0.473 199 A N 4.078 126.875 122.820 -0.038 0.000 3.004 199 A HA 0.508 4.828 4.320 0.000 0.000 0.286 199 A C 0.338 177.871 177.584 -0.085 0.000 1.632 199 A CA -0.637 51.379 52.037 -0.035 0.000 1.339 199 A CB -0.939 18.061 19.000 -0.000 0.000 1.136 199 A HN 0.939 nan 8.150 nan 0.000 0.577 200 M N 2.821 122.348 119.600 -0.121 0.000 2.162 200 M HA 0.534 5.014 4.480 0.000 0.000 0.356 200 M C -1.292 174.838 176.300 -0.284 0.000 1.303 200 M CA 0.234 55.411 55.300 -0.206 0.000 1.116 200 M CB 0.224 32.737 32.600 -0.146 0.000 1.632 200 M HN 0.533 nan 8.290 nan 0.000 0.469 201 L N 3.111 124.020 121.223 -0.522 0.000 2.327 201 L HA 0.686 5.026 4.340 0.000 0.000 0.258 201 L C -0.642 175.904 176.870 -0.539 0.000 1.024 201 L CA -0.914 53.608 54.840 -0.530 0.000 0.825 201 L CB 2.814 44.474 42.059 -0.665 0.000 1.386 201 L HN 0.553 nan 8.230 nan 0.000 0.417 202 T N -0.176 114.168 114.554 -0.350 0.000 2.848 202 T HA 0.426 4.776 4.350 0.000 0.000 0.285 202 T C -0.682 173.756 174.700 -0.437 0.000 0.995 202 T CA -0.391 61.475 62.100 -0.390 0.000 0.970 202 T CB 1.928 70.490 68.868 -0.510 0.000 0.976 202 T HN 0.571 nan 8.240 nan 0.000 0.441 203 T N 2.907 117.251 114.554 -0.350 0.000 2.829 203 T HA 0.757 5.107 4.350 0.000 0.000 0.280 203 T C -1.157 173.304 174.700 -0.398 0.000 0.999 203 T CA -0.531 61.417 62.100 -0.254 0.000 0.983 203 T CB 0.161 69.012 68.868 -0.029 0.000 0.968 203 T HN 0.329 nan 8.240 nan 0.000 0.446 204 F N 3.280 123.246 119.950 0.026 0.000 2.557 204 F HA 0.711 5.239 4.527 0.000 0.000 0.336 204 F C 0.735 176.562 175.800 0.044 0.000 1.058 204 F CA -0.874 57.137 58.000 0.018 0.000 0.988 204 F CB 1.914 40.880 39.000 -0.057 0.000 1.275 204 F HN 0.642 nan 8.300 nan 0.000 0.488 205 N N -1.008 117.874 118.700 0.303 0.000 3.261 205 N HA 0.334 5.074 4.740 0.000 0.000 0.248 205 N C -2.288 173.366 175.510 0.240 0.000 1.498 205 N CA -0.836 52.341 53.050 0.212 0.000 0.884 205 N CB 1.934 40.493 38.487 0.119 0.000 1.428 205 N HN 0.692 nan 8.380 nan 0.000 0.517 206 E N 0.089 120.360 120.200 0.117 0.000 2.340 206 E HA 0.624 4.974 4.350 0.000 0.000 0.273 206 E C -1.621 174.952 176.600 -0.045 0.000 0.891 206 E CA -0.890 55.503 56.400 -0.012 0.000 0.757 206 E CB 2.586 32.205 29.700 -0.135 0.000 1.231 206 E HN 0.225 nan 8.360 nan 0.000 0.439 207 V N 1.785 121.649 119.914 -0.084 0.000 2.823 207 V HA 0.413 4.533 4.120 0.000 0.000 0.312 207 V C -1.408 174.629 176.094 -0.095 0.000 1.072 207 V CA -0.840 61.419 62.300 -0.068 0.000 0.937 207 V CB 2.037 33.833 31.823 -0.044 0.000 1.013 207 V HN 0.814 nan 8.190 nan 0.000 0.430 208 N N 6.501 125.154 118.700 -0.078 0.000 2.469 208 N HA 0.227 4.967 4.740 0.000 0.000 0.239 208 N C 0.569 176.030 175.510 -0.082 0.000 1.053 208 N CA -0.357 52.643 53.050 -0.083 0.000 0.937 208 N CB 0.980 39.427 38.487 -0.067 0.000 1.163 208 N HN 0.650 nan 8.380 nan 0.000 0.509 209 M N 2.041 121.582 119.600 -0.098 0.000 2.686 209 M HA -0.034 4.446 4.480 0.000 0.000 0.246 209 M C 1.488 177.748 176.300 -0.068 0.000 1.096 209 M CA 0.462 55.702 55.300 -0.101 0.000 1.076 209 M CB -0.800 31.700 32.600 -0.166 0.000 1.504 209 M HN 0.457 nan 8.290 nan 0.000 0.524 210 K N 1.658 122.020 120.400 -0.062 0.000 2.020 210 K HA -0.127 4.193 4.320 0.000 0.000 0.212 210 K C -1.000 175.565 176.600 -0.059 0.000 1.050 210 K CA 1.862 58.120 56.287 -0.048 0.000 0.929 210 K CB -1.439 31.033 32.500 -0.047 0.000 0.714 210 K HN 0.113 nan 8.250 nan 0.000 0.443 211 P HA -0.143 nan 4.420 nan 0.000 0.213 211 P C 1.343 178.551 177.300 -0.153 0.000 1.170 211 P CA 1.519 64.557 63.100 -0.103 0.000 0.902 211 P CB -0.009 31.630 31.700 -0.101 0.000 0.789 212 I N -1.768 118.677 120.570 -0.208 0.000 2.163 212 I HA -0.288 3.882 4.170 0.000 0.000 0.243 212 I C 2.355 178.346 176.117 -0.209 0.000 1.085 212 I CA 1.721 62.794 61.300 -0.378 0.000 1.347 212 I CB -0.483 37.232 38.000 -0.475 0.000 1.044 212 I HN -0.048 nan 8.210 nan 0.000 0.408 213 M N -0.098 119.481 119.600 -0.034 0.000 2.267 213 M HA -0.237 4.244 4.480 0.000 0.000 0.263 213 M C 1.564 177.842 176.300 -0.036 0.000 1.063 213 M CA 1.538 56.856 55.300 0.030 0.000 1.090 213 M CB -0.430 32.226 32.600 0.093 0.000 1.392 213 M HN 0.203 nan 8.290 nan 0.000 0.422 214 D N 0.358 120.721 120.400 -0.063 0.000 2.123 214 D HA -0.054 4.586 4.640 0.000 0.000 0.200 214 D C 2.069 178.325 176.300 -0.073 0.000 0.976 214 D CA 1.023 54.988 54.000 -0.059 0.000 0.831 214 D CB -0.234 40.528 40.800 -0.064 0.000 0.974 214 D HN 0.303 nan 8.370 nan 0.000 0.469 215 L N 0.324 121.474 121.223 -0.121 0.000 1.955 215 L HA -0.151 4.189 4.340 0.000 0.000 0.213 215 L C 1.753 178.622 176.870 -0.002 0.000 1.072 215 L CA 1.063 55.827 54.840 -0.127 0.000 0.755 215 L CB -0.372 41.612 42.059 -0.124 0.000 0.888 215 L HN -0.006 nan 8.230 nan 0.000 0.432 220 G N 0.660 109.565 108.800 0.176 0.000 2.434 220 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 220 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 220 G C 1.521 176.498 174.900 0.129 0.000 1.202 220 G CA 1.710 46.871 45.100 0.101 0.000 0.788 220 G HN 0.444 nan 8.290 nan 0.000 0.539 221 E N 0.997 121.248 120.200 0.086 0.000 2.097 221 E HA -0.020 4.330 4.350 0.000 0.000 0.196 221 E C 2.700 179.344 176.600 0.073 0.000 1.000 221 E CA 2.247 58.689 56.400 0.070 0.000 0.804 221 E CB -0.959 28.766 29.700 0.042 0.000 0.740 221 E HN 0.668 nan 8.360 nan 0.000 0.454 222 A N -0.145 122.708 122.820 0.055 0.000 1.851 222 A HA 0.052 4.372 4.320 0.000 0.000 0.216 222 A C 2.245 179.870 177.584 0.069 0.000 1.195 222 A CA 1.823 53.867 52.037 0.012 0.000 0.622 222 A CB -0.796 18.164 19.000 -0.067 0.000 0.831 222 A HN 0.681 nan 8.150 nan 0.000 0.444 223 F N 1.250 121.189 119.950 -0.019 0.000 2.115 223 F HA -0.236 4.291 4.527 0.000 0.000 0.300 223 F C 2.566 178.426 175.800 0.100 0.000 1.092 223 F CA 2.479 60.529 58.000 0.082 0.000 1.245 223 F CB -0.696 38.310 39.000 0.010 0.000 0.995 223 F HN 0.315 nan 8.300 nan 0.000 0.481 224 E N 0.678 121.082 120.200 0.340 0.000 2.033 224 E HA -0.284 4.066 4.350 0.000 0.000 0.199 224 E C 2.504 179.136 176.600 0.053 0.000 1.011 224 E CA 2.608 59.133 56.400 0.209 0.000 0.815 224 E CB -0.989 28.795 29.700 0.140 0.000 0.755 224 E HN 0.619 nan 8.360 nan 0.000 0.451 225 K N 0.267 120.675 120.400 0.013 0.000 1.985 225 K HA -0.013 4.307 4.320 0.000 0.000 0.210 225 K C 2.665 179.195 176.600 -0.117 0.000 1.047 225 K CA 2.514 58.776 56.287 -0.041 0.000 0.932 225 K CB -1.855 nan 32.500 nan 0.000 0.716 225 K HN 0.570 nan 8.250 nan 0.000 0.439 226 R N 1.014 121.408 120.500 -0.177 0.000 2.241 226 R HA -0.100 4.240 4.340 0.000 0.000 0.224 226 R C 1.839 177.757 176.300 -0.637 0.000 1.101 226 R CA 1.831 57.714 56.100 -0.362 0.000 0.995 226 R CB -1.019 nan 30.300 nan 0.000 0.870 226 R HN 0.878 nan 8.270 nan 0.000 0.463 227 H N -2.810 116.048 119.070 -0.354 0.000 3.233 227 H HA 0.238 4.794 4.556 0.000 0.000 0.263 227 H C 1.740 176.929 175.328 -0.231 0.000 1.168 227 H CA 0.272 56.070 56.048 -0.417 0.000 1.159 227 H CB 1.198 30.401 29.762 -0.930 0.000 1.593 227 H HN 0.523 nan 8.280 nan 0.000 0.580 228 G N 1.916 110.679 108.800 -0.063 0.000 2.382 228 G HA2 -0.339 3.621 3.960 0.000 0.000 0.259 228 G HA3 -0.339 3.621 3.960 0.000 0.000 0.259 228 G C 0.398 175.324 174.900 0.043 0.000 1.009 228 G CA 0.944 46.037 45.100 -0.011 0.000 0.625 228 G HN 0.351 nan 8.290 nan 0.000 0.541 229 I N 0.450 121.074 120.570 0.091 0.000 2.676 229 I HA 0.705 4.875 4.170 0.000 0.000 0.309 229 I C 0.631 176.916 176.117 0.280 0.000 0.990 229 I CA -2.042 59.352 61.300 0.158 0.000 1.168 229 I CB 1.430 39.531 38.000 0.169 0.000 1.343 229 I HN 0.226 nan 8.210 nan 0.000 0.482 230 R N 4.907 125.511 120.500 0.173 0.000 2.357 230 R HA 0.412 4.752 4.340 0.000 0.000 0.296 230 R C -1.161 175.126 176.300 -0.022 0.000 1.052 230 R CA -0.806 55.364 56.100 0.116 0.000 0.988 230 R CB 0.833 31.151 30.300 0.030 0.000 1.025 230 R HN 0.630 nan 8.270 nan 0.000 0.469 231 L N 4.533 125.616 121.223 -0.233 0.000 2.385 231 L HA 0.342 4.682 4.340 0.000 0.000 0.281 231 L C -0.021 176.633 176.870 -0.360 0.000 1.106 231 L CA 0.699 55.181 54.840 -0.597 0.000 0.856 231 L CB 0.877 42.414 42.059 -0.870 0.000 1.186 231 L HN 0.787 nan 8.230 nan 0.000 0.453 232 G N 3.208 111.818 108.800 -0.317 0.000 3.107 232 G HA2 0.334 4.294 3.960 0.000 0.000 0.232 232 G HA3 0.334 4.294 3.960 0.000 0.000 0.232 232 G C 0.089 174.819 174.900 -0.283 0.000 1.339 232 G CA -0.356 44.538 45.100 -0.344 0.000 1.033 232 G HN 0.486 nan 8.290 nan 0.000 0.567 233 F N -0.598 119.295 119.950 -0.095 0.000 2.220 233 F HA 0.154 4.681 4.527 0.000 0.000 0.290 233 F C 2.953 178.429 175.800 -0.540 0.000 1.080 233 F CA 0.440 58.278 58.000 -0.271 0.000 1.318 233 F CB -0.320 38.453 39.000 -0.378 0.000 1.063 233 F HN 0.037 nan 8.300 nan 0.000 0.498 234 M N 0.760 120.258 119.600 -0.169 0.000 2.153 234 M HA -0.281 4.199 4.480 0.000 0.000 0.253 234 M C 2.490 178.751 176.300 -0.065 0.000 1.081 234 M CA 2.213 57.470 55.300 -0.072 0.000 1.076 234 M CB -1.643 31.001 32.600 0.074 0.000 1.350 234 M HN 0.350 nan 8.290 nan 0.000 0.401 235 S N -0.253 115.371 115.700 -0.127 0.000 2.368 235 S HA -0.133 4.337 4.470 0.000 0.000 0.225 235 S C 1.884 176.374 174.600 -0.185 0.000 1.030 235 S CA 1.137 59.228 58.200 -0.183 0.000 0.999 235 S CB -1.073 61.926 63.200 -0.335 0.000 0.844 235 S HN 0.386 nan 8.310 nan 0.000 0.459 236 F N 1.127 120.969 119.950 -0.180 0.000 2.134 236 F HA 0.018 4.545 4.527 0.000 0.000 0.299 236 F C 2.443 178.243 175.800 0.000 0.000 1.097 236 F CA 1.036 58.966 58.000 -0.118 0.000 1.264 236 F CB -0.798 38.112 39.000 -0.150 0.000 1.001 236 F HN 0.128 nan 8.300 nan 0.000 0.479 237 Y N -0.259 120.180 120.300 0.232 0.000 2.114 237 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 237 Y C 2.614 178.573 175.900 0.097 0.000 1.143 237 Y CA 0.503 58.688 58.100 0.141 0.000 1.135 237 Y CB -1.574 36.964 38.460 0.131 0.000 0.980 237 Y HN -0.171 nan 8.280 nan 0.000 0.499 238 V N 0.323 120.380 119.914 0.239 0.000 2.287 238 V HA -0.293 3.827 4.120 0.000 0.000 0.248 238 V C 2.496 178.635 176.094 0.075 0.000 1.053 238 V CA 1.920 64.308 62.300 0.147 0.000 1.027 238 V CB -0.512 31.374 31.823 0.105 0.000 0.646 238 V HN 0.277 nan 8.190 nan 0.000 0.447 239 K N 0.185 120.612 120.400 0.045 0.000 2.026 239 K HA -0.097 4.223 4.320 0.000 0.000 0.208 239 K C 2.298 178.896 176.600 -0.002 0.000 1.048 239 K CA 1.718 58.009 56.287 0.006 0.000 0.929 239 K CB -0.875 31.612 32.500 -0.022 0.000 0.713 239 K HN 0.487 nan 8.250 nan 0.000 0.439 240 A N 0.786 123.632 122.820 0.044 0.000 1.902 240 A HA -0.117 4.203 4.320 0.000 0.000 0.217 240 A C 2.486 180.004 177.584 -0.110 0.000 1.181 240 A CA 1.642 53.675 52.037 -0.006 0.000 0.623 240 A CB -0.633 18.402 19.000 0.059 0.000 0.818 240 A HN 0.073 nan 8.150 nan 0.000 0.443 241 V N -0.405 119.472 119.914 -0.061 0.000 2.343 241 V HA -0.228 3.892 4.120 0.000 0.000 0.247 241 V C 2.565 178.517 176.094 -0.237 0.000 1.051 241 V CA 1.929 64.144 62.300 -0.143 0.000 1.036 241 V CB -0.758 31.101 31.823 0.060 0.000 0.654 241 V HN 0.372 nan 8.190 nan 0.000 0.451 242 V N -0.271 119.533 119.914 -0.184 0.000 2.295 242 V HA -0.272 3.848 4.120 0.000 0.000 0.246 242 V C 2.568 178.431 176.094 -0.385 0.000 1.049 242 V CA 2.256 64.365 62.300 -0.319 0.000 1.024 242 V CB -0.577 31.129 31.823 -0.195 0.000 0.648 242 V HN 0.535 nan 8.190 nan 0.000 0.447 243 E N 0.394 120.449 120.200 -0.241 0.000 2.058 243 E HA -0.206 4.144 4.350 0.000 0.000 0.194 243 E C 2.197 178.666 176.600 -0.219 0.000 0.997 243 E CA 1.737 58.020 56.400 -0.196 0.000 0.801 243 E CB -0.587 29.038 29.700 -0.125 0.000 0.746 243 E HN 0.542 nan 8.360 nan 0.000 0.450 244 A N 0.110 122.749 122.820 -0.301 0.000 1.902 244 A HA -0.149 4.171 4.320 0.000 0.000 0.217 244 A C 2.042 179.548 177.584 -0.130 0.000 1.181 244 A CA 1.190 53.001 52.037 -0.376 0.000 0.623 244 A CB -0.575 17.788 19.000 -1.061 0.000 0.818 244 A HN 0.289 nan 8.150 nan 0.000 0.443 245 L N 0.045 121.155 121.223 -0.188 0.000 2.046 245 L HA -0.129 4.211 4.340 0.000 0.000 0.208 245 L C 2.206 179.022 176.870 -0.090 0.000 1.077 245 L CA 1.895 56.684 54.840 -0.085 0.000 0.747 245 L CB -0.984 40.870 42.059 -0.342 0.000 0.896 245 L HN 0.402 nan 8.230 nan 0.000 0.432 246 K N -0.831 119.417 120.400 -0.253 0.000 2.360 246 K HA -0.104 4.216 4.320 0.000 0.000 0.201 246 K C 1.867 178.447 176.600 -0.034 0.000 1.046 246 K CA 0.792 57.020 56.287 -0.098 0.000 0.945 246 K CB 0.041 32.468 32.500 -0.120 0.000 0.750 246 K HN 0.377 nan 8.250 nan 0.000 0.464 247 R N -0.826 119.633 120.500 -0.068 0.000 2.282 247 R HA 0.063 4.403 4.340 0.000 0.000 0.195 247 R C -0.005 176.034 176.300 -0.436 0.000 0.909 247 R CA 0.369 56.327 56.100 -0.238 0.000 1.039 247 R CB 0.476 30.603 30.300 -0.289 0.000 1.015 247 R HN 0.098 nan 8.270 nan 0.000 0.513 248 Y N 1.125 121.467 120.300 0.069 0.000 2.584 248 Y HA 0.259 4.809 4.550 0.000 0.000 0.358 248 Y C -1.752 174.212 175.900 0.107 0.000 1.028 248 Y CA -2.504 55.660 58.100 0.107 0.000 1.148 248 Y CB 1.182 39.752 38.460 0.184 0.000 1.126 248 Y HN -0.073 nan 8.280 nan 0.000 0.658 249 P HA -0.216 nan 4.420 nan 0.000 0.218 249 P C 0.498 177.916 177.300 0.196 0.000 1.146 249 P CA 1.614 64.860 63.100 0.244 0.000 0.813 249 P CB 0.581 32.450 31.700 0.282 0.000 0.778 250 E N 0.033 120.333 120.200 0.167 0.000 2.110 250 E HA -0.103 4.248 4.350 0.000 0.000 0.193 250 E C 2.138 178.730 176.600 -0.013 0.000 0.988 250 E CA 0.863 57.279 56.400 0.025 0.000 0.804 250 E CB -1.376 28.370 29.700 0.076 0.000 0.745 250 E HN 0.110 nan 8.360 nan 0.000 0.458 251 V N 1.301 121.231 119.914 0.027 0.000 2.626 251 V HA -0.193 3.927 4.120 0.000 0.000 0.252 251 V C 1.768 177.863 176.094 0.002 0.000 1.067 251 V CA 1.766 64.025 62.300 -0.069 0.000 1.081 251 V CB -0.552 31.099 31.823 -0.287 0.000 0.686 251 V HN 0.267 nan 8.190 nan 0.000 0.468 252 N N -0.275 118.464 118.700 0.066 0.000 2.336 252 N HA 0.192 4.932 4.740 0.000 0.000 0.189 252 N C 0.629 176.247 175.510 0.180 0.000 1.113 252 N CA 0.590 53.725 53.050 0.141 0.000 0.858 252 N CB 0.088 38.704 38.487 0.216 0.000 0.970 252 N HN 0.508 nan 8.380 nan 0.000 0.471 253 A N -0.869 121.954 122.820 0.004 0.000 2.275 253 A HA 0.734 5.054 4.320 0.000 0.000 0.282 253 A C -0.103 177.439 177.584 -0.071 0.000 1.275 253 A CA -0.271 51.649 52.037 -0.194 0.000 0.842 253 A CB 0.388 19.014 19.000 -0.624 0.000 1.280 253 A HN 0.192 nan 8.150 nan 0.000 0.508 254 S N -1.524 114.081 115.700 -0.158 0.000 2.550 254 S HA 0.510 4.980 4.470 0.000 0.000 0.270 254 S C -1.160 173.387 174.600 -0.087 0.000 1.145 254 S CA -0.360 57.815 58.200 -0.042 0.000 0.852 254 S CB 1.173 64.421 63.200 0.080 0.000 1.119 254 S HN 0.511 nan 8.310 nan 0.000 0.465 255 I N 2.219 122.763 120.570 -0.044 0.000 2.330 255 I HA 0.329 4.499 4.170 0.000 0.000 0.289 255 I C -0.934 175.175 176.117 -0.013 0.000 1.001 255 I CA -0.407 60.870 61.300 -0.039 0.000 1.193 255 I CB 1.282 39.264 38.000 -0.031 0.000 1.345 255 I HN 0.471 nan 8.210 nan 0.000 0.461 256 D N 6.038 126.433 120.400 -0.008 0.000 2.427 256 D HA 0.468 5.108 4.640 0.000 0.000 0.226 256 D C 0.604 176.906 176.300 0.004 0.000 1.076 256 D CA 0.449 54.452 54.000 0.005 0.000 0.849 256 D CB 1.195 42.003 40.800 0.014 0.000 1.052 256 D HN 0.740 nan 8.370 nan 0.000 0.515 261 V N 5.512 125.351 119.914 -0.125 0.000 2.389 261 V HA 0.412 4.532 4.120 0.000 0.000 0.264 261 V C -0.181 175.700 176.094 -0.355 0.000 1.049 261 V CA -0.415 61.806 62.300 -0.133 0.000 0.932 261 V CB 0.138 31.877 31.823 -0.140 0.000 1.011 261 V HN 0.666 nan 8.190 nan 0.000 0.475 262 Y N 3.165 123.314 120.300 -0.251 0.000 2.316 262 Y HA 0.513 5.063 4.550 0.000 0.000 0.324 262 Y C 0.554 176.225 175.900 -0.382 0.000 1.267 262 Y CA -0.465 57.490 58.100 -0.242 0.000 1.311 262 Y CB 0.782 39.195 38.460 -0.078 0.000 1.267 262 Y HN 0.621 nan 8.280 nan 0.000 0.516 263 H N -1.111 118.026 119.070 0.111 0.000 2.529 263 H HA 0.353 4.909 4.556 0.000 0.000 0.348 263 H C 0.694 175.999 175.328 -0.040 0.000 1.079 263 H CA 0.018 56.032 56.048 -0.057 0.000 1.198 263 H CB 1.179 30.677 29.762 -0.439 0.000 1.521 263 H HN 0.814 nan 8.280 nan 0.000 0.514 264 N N 2.529 121.333 118.700 0.173 0.000 2.353 264 N HA 0.021 4.761 4.740 0.000 0.000 0.185 264 N C -0.028 175.378 175.510 -0.173 0.000 1.098 264 N CA 0.449 53.521 53.050 0.037 0.000 0.872 264 N CB -0.038 38.505 38.487 0.093 0.000 0.970 264 N HN 0.459 nan 8.380 nan 0.000 0.467 265 Y N -3.124 116.997 120.300 -0.297 0.000 2.528 265 Y HA 0.803 5.354 4.550 0.000 0.000 0.335 265 Y C -1.175 174.473 175.900 -0.420 0.000 1.093 265 Y CA -3.191 54.652 58.100 -0.428 0.000 1.134 265 Y CB 0.490 38.856 38.460 -0.157 0.000 1.253 265 Y HN -0.086 nan 8.280 nan 0.000 0.478 266 F N 1.970 121.990 119.950 0.118 0.000 2.359 266 F HA 0.389 4.916 4.527 0.000 0.000 0.370 266 F C -0.919 174.923 175.800 0.071 0.000 1.077 266 F CA -1.443 56.576 58.000 0.032 0.000 1.136 266 F CB 0.505 39.534 39.000 0.048 0.000 1.387 266 F HN 0.439 nan 8.300 nan 0.000 0.468 267 D N 2.163 122.677 120.400 0.189 0.000 2.303 267 D HA 0.492 5.133 4.640 0.000 0.000 0.236 267 D C -0.604 175.782 176.300 0.144 0.000 1.068 267 D CA -0.106 53.995 54.000 0.168 0.000 0.830 267 D CB 2.549 43.453 40.800 0.173 0.000 1.109 267 D HN 0.072 nan 8.370 nan 0.000 0.496 268 V N 2.165 122.173 119.914 0.157 0.000 2.378 268 V HA 0.272 4.392 4.120 0.000 0.000 0.288 268 V C 0.313 176.483 176.094 0.127 0.000 1.016 268 V CA -0.806 61.600 62.300 0.176 0.000 0.840 268 V CB 1.604 33.556 31.823 0.215 0.000 0.994 268 V HN 0.436 nan 8.190 nan 0.000 0.431 269 S N 5.883 121.641 115.700 0.096 0.000 2.533 269 S HA 0.401 4.871 4.470 0.000 0.000 0.282 269 S C -0.151 174.479 174.600 0.049 0.000 1.304 269 S CA -0.056 58.177 58.200 0.054 0.000 1.063 269 S CB 0.325 63.537 63.200 0.019 0.000 0.881 269 S HN 0.753 nan 8.310 nan 0.000 0.493 270 M N 3.865 123.495 119.600 0.049 0.000 2.046 270 M HA 0.443 4.924 4.480 0.000 0.000 0.309 270 M C -0.359 175.963 176.300 0.036 0.000 0.935 270 M CA -0.699 54.630 55.300 0.050 0.000 0.915 270 M CB 0.814 33.455 32.600 0.069 0.000 1.474 270 M HN 0.704 nan 8.290 nan 0.000 0.415 271 A N 4.278 127.111 122.820 0.021 0.000 2.522 271 A HA 0.418 4.738 4.320 0.000 0.000 0.256 271 A C -0.626 176.983 177.584 0.041 0.000 1.086 271 A CA -0.045 52.008 52.037 0.026 0.000 0.763 271 A CB 0.101 19.111 19.000 0.016 0.000 1.024 271 A HN 0.706 nan 8.150 nan 0.000 0.502 272 V N 3.292 123.235 119.914 0.049 0.000 2.823 272 V HA 0.664 4.784 4.120 0.000 0.000 0.312 272 V C 0.131 176.270 176.094 0.076 0.000 1.072 272 V CA -0.115 62.220 62.300 0.058 0.000 0.937 272 V CB 2.601 34.453 31.823 0.048 0.000 1.013 272 V HN 1.146 nan 8.190 nan 0.000 0.430 273 S N 3.950 119.711 115.700 0.102 0.000 2.457 273 S HA 0.837 5.307 4.470 0.000 0.000 0.289 273 S C -0.061 174.588 174.600 0.081 0.000 1.163 273 S CA 0.103 58.373 58.200 0.117 0.000 1.078 273 S CB 1.165 64.492 63.200 0.212 0.000 0.987 273 S HN 1.379 nan 8.310 nan 0.000 0.482 274 T N 1.428 116.018 114.554 0.059 0.000 2.932 274 T HA 0.723 5.073 4.350 0.000 0.000 0.289 274 T C -2.060 172.661 174.700 0.034 0.000 1.039 274 T CA -2.692 59.433 62.100 0.043 0.000 1.024 274 T CB 0.455 69.343 68.868 0.033 0.000 1.090 274 T HN 0.266 nan 8.240 nan 0.000 0.496 275 P HA 0.056 nan 4.420 nan 0.000 0.223 275 P C 1.329 178.635 177.300 0.009 0.000 1.144 275 P CA 1.016 64.127 63.100 0.018 0.000 0.783 275 P CB 0.211 31.922 31.700 0.017 0.000 0.771 276 R N -0.270 120.236 120.500 0.011 0.000 2.466 276 R HA 0.565 4.906 4.340 0.000 0.000 0.279 276 R C 1.002 177.304 176.300 0.004 0.000 0.976 276 R CA 0.562 56.665 56.100 0.006 0.000 1.081 276 R CB -1.027 29.278 30.300 0.008 0.000 1.215 276 R HN 0.340 nan 8.270 nan 0.000 0.546 277 G N -2.772 106.031 108.800 0.005 0.000 2.422 277 G HA2 0.405 4.365 3.960 0.000 0.000 0.607 277 G HA3 0.405 4.365 3.960 0.000 0.000 0.607 277 G C -0.008 174.904 174.900 0.021 0.000 1.270 277 G CA -0.257 44.845 45.100 0.003 0.000 0.992 277 G HN 1.408 nan 8.290 nan 0.000 0.499 278 L N -0.971 120.267 121.223 0.025 0.000 2.436 278 L HA 0.876 5.216 4.340 0.000 0.000 0.265 278 L C 1.354 178.242 176.870 0.031 0.000 1.168 278 L CA 0.036 54.902 54.840 0.043 0.000 0.815 278 L CB 0.554 nan 42.059 nan 0.000 1.109 278 L HN 2.300 nan 8.230 nan 0.000 0.462 279 V N -0.891 119.044 119.914 0.035 0.000 2.962 279 V HA 0.792 4.912 4.120 0.000 0.000 0.313 279 V C 0.288 176.398 176.094 0.027 0.000 1.099 279 V CA -0.065 62.252 62.300 0.027 0.000 0.971 279 V CB 1.410 33.250 31.823 0.028 0.000 1.028 279 V HN 0.954 nan 8.190 nan 0.000 0.430 280 T N 0.525 115.092 114.554 0.022 0.000 3.383 280 T HA 0.436 4.786 4.350 0.000 0.000 0.324 280 T C -2.659 172.058 174.700 0.028 0.000 1.822 280 T CA -1.334 60.779 62.100 0.021 0.000 1.424 280 T CB -0.118 68.756 68.868 0.011 0.000 1.093 280 T HN 0.591 nan 8.240 nan 0.000 0.748 281 P HA 0.166 nan 4.420 nan 0.000 0.264 281 P C -0.225 177.103 177.300 0.046 0.000 1.193 281 P CA -0.243 62.880 63.100 0.038 0.000 0.763 281 P CB 0.588 32.312 31.700 0.039 0.000 0.810 282 V N 5.505 125.449 119.914 0.048 0.000 2.465 282 V HA 0.201 4.321 4.120 0.000 0.000 0.279 282 V C 0.502 176.637 176.094 0.068 0.000 1.045 282 V CA -0.396 61.941 62.300 0.061 0.000 0.938 282 V CB 0.845 32.706 31.823 0.062 0.000 0.986 282 V HN 0.377 nan 8.190 nan 0.000 0.467 283 L N 6.299 127.571 121.223 0.082 0.000 2.257 283 L HA 0.506 4.846 4.340 0.000 0.000 0.290 283 L C 0.425 177.356 176.870 0.102 0.000 1.044 283 L CA -0.274 54.617 54.840 0.085 0.000 0.810 283 L CB 0.814 42.927 42.059 0.090 0.000 1.193 283 L HN 0.596 nan 8.230 nan 0.000 0.425 284 R N 3.099 123.654 120.500 0.092 0.000 2.404 284 R HA 0.198 4.538 4.340 0.000 0.000 0.291 284 R C -0.316 176.052 176.300 0.113 0.000 1.025 284 R CA -0.764 55.401 56.100 0.108 0.000 0.991 284 R CB 0.811 31.160 30.300 0.082 0.000 1.053 284 R HN 0.581 nan 8.270 nan 0.000 0.479 285 D N 1.192 121.679 120.400 0.146 0.000 2.701 285 D HA -0.122 4.518 4.640 0.000 0.000 0.235 285 D C 1.229 177.619 176.300 0.150 0.000 1.155 285 D CA 1.028 55.116 54.000 0.145 0.000 0.649 285 D CB -1.147 39.708 40.800 0.091 0.000 1.050 285 D HN 0.480 nan 8.370 nan 0.000 0.425 286 V N -1.540 118.475 119.914 0.169 0.000 2.828 286 V HA -0.284 3.836 4.120 0.000 0.000 0.260 286 V C 2.132 178.308 176.094 0.137 0.000 1.101 286 V CA 2.101 64.481 62.300 0.134 0.000 1.123 286 V CB -0.366 31.530 31.823 0.122 0.000 0.704 286 V HN 0.323 nan 8.190 nan 0.000 0.493 287 D N 1.813 122.344 120.400 0.218 0.000 2.269 287 D HA -0.169 4.471 4.640 0.000 0.000 0.208 287 D C 1.886 178.270 176.300 0.141 0.000 0.963 287 D CA 1.680 55.813 54.000 0.222 0.000 0.864 287 D CB -0.346 40.738 40.800 0.473 0.000 0.936 287 D HN 0.677 nan 8.370 nan 0.000 0.505 288 T N -1.900 112.725 114.554 0.118 0.000 3.044 288 T HA 0.193 4.543 4.350 0.000 0.000 0.250 288 T C 0.832 175.567 174.700 0.058 0.000 1.081 288 T CA -0.475 61.672 62.100 0.079 0.000 1.040 288 T CB -0.007 68.901 68.868 0.067 0.000 0.962 288 T HN -0.111 nan 8.240 nan 0.000 0.506 289 L N 2.189 123.447 121.223 0.058 0.000 2.350 289 L HA 0.676 5.016 4.340 0.000 0.000 0.275 289 L C 1.047 177.931 176.870 0.023 0.000 1.099 289 L CA -0.176 54.688 54.840 0.040 0.000 0.808 289 L CB 0.706 42.790 42.059 0.042 0.000 1.149 289 L HN 0.310 nan 8.230 nan 0.000 0.442 290 G N 1.631 110.439 108.800 0.013 0.000 2.522 290 G HA2 0.389 4.349 3.960 0.000 0.000 0.304 290 G HA3 0.389 4.349 3.960 0.000 0.000 0.304 290 G C 0.923 175.809 174.900 -0.024 0.000 1.210 290 G CA -0.642 44.456 45.100 -0.004 0.000 0.960 290 G HN 0.463 nan 8.290 nan 0.000 0.497 291 M N 0.684 120.253 119.600 -0.051 0.000 2.226 291 M HA -0.230 4.250 4.480 0.000 0.000 0.257 291 M C 2.933 179.246 176.300 0.021 0.000 1.070 291 M CA 2.228 57.477 55.300 -0.085 0.000 1.087 291 M CB -1.876 30.661 32.600 -0.104 0.000 1.278 291 M HN 0.625 nan 8.290 nan 0.000 0.426 292 A N 0.281 123.166 122.820 0.109 0.000 1.917 292 A HA -0.216 4.104 4.320 0.000 0.000 0.219 292 A C 1.922 179.547 177.584 0.069 0.000 1.182 292 A CA 2.165 54.289 52.037 0.145 0.000 0.633 292 A CB -0.927 18.009 19.000 -0.106 0.000 0.819 292 A HN 0.556 nan 8.150 nan 0.000 0.448 293 D N -0.026 120.394 120.400 0.032 0.000 2.104 293 D HA -0.156 4.485 4.640 0.000 0.000 0.194 293 D C 1.906 178.224 176.300 0.029 0.000 0.994 293 D CA 1.605 55.623 54.000 0.030 0.000 0.830 293 D CB -0.336 40.479 40.800 0.025 0.000 0.959 293 D HN 0.566 nan 8.370 nan 0.000 0.452 294 I N 1.263 121.843 120.570 0.017 0.000 2.252 294 I HA -0.195 3.975 4.170 0.000 0.000 0.245 294 I C 2.398 178.521 176.117 0.011 0.000 1.102 294 I CA 0.877 62.184 61.300 0.012 0.000 1.385 294 I CB -0.149 37.843 38.000 -0.014 0.000 1.064 294 I HN -0.133 nan 8.210 nan 0.000 0.414 295 E N 1.233 121.439 120.200 0.009 0.000 2.110 295 E HA -0.192 4.158 4.350 0.000 0.000 0.193 295 E C 2.129 178.752 176.600 0.037 0.000 0.988 295 E CA 1.186 57.595 56.400 0.015 0.000 0.804 295 E CB -0.104 29.619 29.700 0.039 0.000 0.745 295 E HN 0.517 nan 8.360 nan 0.000 0.458 296 K N 0.656 121.084 120.400 0.047 0.000 2.007 296 K HA -0.046 4.274 4.320 0.000 0.000 0.206 296 K C 2.254 178.875 176.600 0.035 0.000 1.047 296 K CA 0.806 57.119 56.287 0.043 0.000 0.937 296 K CB -0.060 32.464 32.500 0.041 0.000 0.718 296 K HN -0.043 nan 8.250 nan 0.000 0.438 297 K N 0.954 121.374 120.400 0.034 0.000 2.063 297 K HA -0.105 4.215 4.320 0.000 0.000 0.208 297 K C 2.125 178.747 176.600 0.036 0.000 1.048 297 K CA 1.211 57.518 56.287 0.035 0.000 0.928 297 K CB -0.164 32.359 32.500 0.038 0.000 0.713 297 K HN 0.109 nan 8.250 nan 0.000 0.442 298 I N 0.791 121.382 120.570 0.036 0.000 2.208 298 I HA -0.355 3.815 4.170 0.000 0.000 0.245 298 I C 2.621 178.759 176.117 0.035 0.000 1.097 298 I CA 1.259 62.582 61.300 0.038 0.000 1.363 298 I CB -0.279 37.743 38.000 0.037 0.000 1.051 298 I HN 0.069 nan 8.210 nan 0.000 0.413 299 K N 0.742 121.161 120.400 0.032 0.000 1.991 299 K HA -0.257 4.063 4.320 0.000 0.000 0.212 299 K C 2.002 178.620 176.600 0.030 0.000 1.049 299 K CA 2.086 58.391 56.287 0.030 0.000 0.932 299 K CB -0.595 31.924 32.500 0.030 0.000 0.717 299 K HN 0.517 nan 8.250 nan 0.000 0.441 300 E N 0.011 120.229 120.200 0.029 0.000 2.068 300 E HA -0.243 4.107 4.350 0.000 0.000 0.207 300 E C 2.183 178.800 176.600 0.028 0.000 1.032 300 E CA 2.283 58.699 56.400 0.027 0.000 0.839 300 E CB -0.304 29.412 29.700 0.027 0.000 0.758 300 E HN 0.505 nan 8.360 nan 0.000 0.457 301 L N 0.108 121.350 121.223 0.032 0.000 2.083 301 L HA -0.171 4.169 4.340 0.000 0.000 0.209 301 L C 2.721 179.611 176.870 0.033 0.000 1.083 301 L CA 0.969 55.829 54.840 0.033 0.000 0.752 301 L CB -0.562 41.520 42.059 0.037 0.000 0.899 301 L HN 0.222 nan 8.230 nan 0.000 0.433 302 A N -0.165 122.676 122.820 0.034 0.000 1.908 302 A HA -0.155 4.165 4.320 0.000 0.000 0.218 302 A C 2.375 179.979 177.584 0.032 0.000 1.181 302 A CA 1.911 53.969 52.037 0.035 0.000 0.627 302 A CB -0.822 18.198 19.000 0.034 0.000 0.818 302 A HN 0.183 nan 8.150 nan 0.000 0.445 303 V N 0.189 120.121 119.914 0.029 0.000 2.307 303 V HA -0.198 3.922 4.120 0.000 0.000 0.245 303 V C 3.198 179.307 176.094 0.025 0.000 1.045 303 V CA 2.630 64.946 62.300 0.026 0.000 1.024 303 V CB -1.061 30.776 31.823 0.024 0.000 0.651 303 V HN 0.725 nan 8.190 nan 0.000 0.449 304 K N 0.405 120.820 120.400 0.025 0.000 2.152 304 K HA -0.157 4.163 4.320 0.000 0.000 0.206 304 K C 2.177 178.792 176.600 0.025 0.000 1.048 304 K CA 1.852 58.153 56.287 0.023 0.000 0.933 304 K CB -1.609 30.905 32.500 0.023 0.000 0.721 304 K HN 0.635 nan 8.250 nan 0.000 0.447 305 G N 0.364 109.181 108.800 0.028 0.000 2.403 305 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 305 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 305 G C 1.809 176.727 174.900 0.030 0.000 1.154 305 G CA 0.904 46.022 45.100 0.030 0.000 0.784 305 G HN 0.595 nan 8.290 nan 0.000 0.538 306 R N 0.594 121.112 120.500 0.030 0.000 2.075 306 R HA -0.014 4.326 4.340 0.000 0.000 0.232 306 R C 2.120 178.434 176.300 0.024 0.000 1.126 306 R CA 1.849 57.967 56.100 0.029 0.000 0.963 306 R CB -0.477 29.840 30.300 0.029 0.000 0.858 306 R HN 0.355 nan 8.270 nan 0.000 0.435 307 D N -1.094 119.319 120.400 0.022 0.000 2.340 307 D HA 0.152 4.792 4.640 0.000 0.000 0.220 307 D C 1.096 177.406 176.300 0.017 0.000 1.039 307 D CA 0.572 54.583 54.000 0.018 0.000 0.866 307 D CB -0.153 40.658 40.800 0.017 0.000 0.913 307 D HN 0.506 nan 8.370 nan 0.000 0.523 308 G N -1.218 107.593 108.800 0.019 0.000 2.203 308 G HA2 -0.008 3.952 3.960 0.000 0.000 0.263 308 G HA3 -0.008 3.952 3.960 0.000 0.000 0.263 308 G C 1.096 176.006 174.900 0.016 0.000 1.012 308 G CA 1.218 46.328 45.100 0.017 0.000 0.749 308 G HN 1.410 nan 8.290 nan 0.000 0.512 309 K N -0.956 119.454 120.400 0.017 0.000 2.410 309 K HA 0.711 5.031 4.320 0.000 0.000 0.200 309 K C 0.814 177.424 176.600 0.017 0.000 1.023 309 K CA 0.473 56.769 56.287 0.016 0.000 1.149 309 K CB 0.324 32.833 32.500 0.016 0.000 0.859 309 K HN 0.566 nan 8.250 nan 0.000 0.514 310 L N 3.170 124.404 121.223 0.019 0.000 2.369 310 L HA 0.205 4.545 4.340 0.000 0.000 0.279 310 L C 1.013 177.894 176.870 0.018 0.000 1.108 310 L CA 0.093 54.945 54.840 0.020 0.000 0.852 310 L CB 0.547 42.619 42.059 0.023 0.000 1.169 310 L HN 0.491 nan 8.230 nan 0.000 0.452 311 T N 0.775 115.340 114.554 0.018 0.000 2.868 311 T HA 0.125 4.475 4.350 0.000 0.000 0.292 311 T C 1.288 175.998 174.700 0.017 0.000 1.028 311 T CA -0.124 61.986 62.100 0.016 0.000 1.059 311 T CB 1.055 69.932 68.868 0.015 0.000 0.991 311 T HN 0.349 nan 8.240 nan 0.000 0.531 312 V N 2.055 121.978 119.914 0.016 0.000 2.594 312 V HA -0.008 4.112 4.120 0.000 0.000 0.253 312 V C 3.019 179.124 176.094 0.018 0.000 1.069 312 V CA 2.876 65.186 62.300 0.016 0.000 1.082 312 V CB -1.468 30.364 31.823 0.014 0.000 0.680 312 V HN 1.116 nan 8.190 nan 0.000 0.469 313 E N -0.573 119.637 120.200 0.017 0.000 2.077 313 E HA -0.321 4.029 4.350 0.000 0.000 0.193 313 E C 1.834 178.448 176.600 0.023 0.000 0.989 313 E CA 1.718 58.129 56.400 0.018 0.000 0.800 313 E CB -0.808 28.902 29.700 0.015 0.000 0.746 313 E HN 0.787 nan 8.360 nan 0.000 0.452 314 D N -0.008 120.406 120.400 0.024 0.000 2.219 314 D HA -0.042 4.598 4.640 0.000 0.000 0.205 314 D C 1.675 177.994 176.300 0.031 0.000 0.970 314 D CA 0.702 54.719 54.000 0.028 0.000 0.851 314 D CB 0.087 40.903 40.800 0.027 0.000 0.943 314 D HN 0.390 nan 8.370 nan 0.000 0.488 315 L N 0.889 122.128 121.223 0.027 0.000 2.628 315 L HA 0.109 4.449 4.340 0.000 0.000 0.229 315 L C 0.443 177.329 176.870 0.027 0.000 1.137 315 L CA 0.234 55.089 54.840 0.026 0.000 0.909 315 L CB -0.256 41.816 42.059 0.022 0.000 1.137 315 L HN -0.032 nan 8.230 nan 0.000 0.470 316 T N -1.860 112.711 114.554 0.030 0.000 2.770 316 T HA 0.731 5.081 4.350 0.000 0.000 0.283 316 T C 0.242 174.968 174.700 0.042 0.000 0.988 316 T CA -0.097 62.022 62.100 0.032 0.000 0.957 316 T CB 2.443 71.329 68.868 0.029 0.000 0.930 316 T HN 0.357 nan 8.240 nan 0.000 0.443 317 G N 1.089 109.915 108.800 0.045 0.000 2.362 317 G HA2 0.488 4.448 3.960 0.000 0.000 0.517 317 G HA3 0.488 4.448 3.960 0.000 0.000 0.517 317 G C -0.050 174.876 174.900 0.043 0.000 1.256 317 G CA -0.185 44.949 45.100 0.057 0.000 1.027 317 G HN 2.525 nan 8.290 nan 0.000 0.491 318 G N -1.524 107.300 108.800 0.039 0.000 3.067 318 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 318 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 318 G C 0.089 174.972 174.900 -0.029 0.000 1.119 318 G CA 0.550 45.667 45.100 0.028 0.000 0.790 318 G HN 1.497 nan 8.290 nan 0.000 0.605 319 N N -0.221 118.458 118.700 -0.036 0.000 2.368 319 N HA 0.390 5.130 4.740 0.000 0.000 0.178 319 N C 0.272 175.882 175.510 0.166 0.000 1.076 319 N CA 0.244 53.264 53.050 -0.051 0.000 0.889 319 N CB 0.646 39.043 38.487 -0.150 0.000 1.040 319 N HN 0.448 nan 8.380 nan 0.000 0.463 320 F N 0.137 120.080 119.950 -0.012 0.000 2.664 320 F HA 0.512 5.039 4.527 0.000 0.000 0.317 320 F C -1.350 174.461 175.800 0.017 0.000 1.108 320 F CA -0.583 57.420 58.000 0.006 0.000 0.957 320 F CB 2.045 41.070 39.000 0.042 0.000 1.365 320 F HN -0.366 nan 8.300 nan 0.000 0.475 321 T N 3.635 117.854 114.554 -0.559 0.000 2.952 321 T HA 0.594 4.944 4.350 0.000 0.000 0.305 321 T C -1.091 173.377 174.700 -0.387 0.000 1.064 321 T CA -0.404 61.503 62.100 -0.322 0.000 1.008 321 T CB 1.421 70.138 68.868 -0.251 0.000 1.078 321 T HN 0.383 nan 8.240 nan 0.000 0.459 322 I N 2.523 123.034 120.570 -0.099 0.000 2.382 322 I HA 0.448 4.619 4.170 0.000 0.000 0.286 322 I C 0.152 176.245 176.117 -0.039 0.000 1.002 322 I CA -0.591 60.693 61.300 -0.028 0.000 1.135 322 I CB 1.842 39.912 38.000 0.115 0.000 1.288 322 I HN 0.476 nan 8.210 nan 0.000 0.448 323 T N 5.100 119.607 114.554 -0.077 0.000 2.841 323 T HA 0.346 4.696 4.350 0.000 0.000 0.283 323 T C -0.781 173.856 174.700 -0.106 0.000 1.000 323 T CA -0.630 61.430 62.100 -0.067 0.000 0.977 323 T CB 1.075 69.903 68.868 -0.068 0.000 0.979 323 T HN 0.522 nan 8.240 nan 0.000 0.446 324 N N 2.928 121.570 118.700 -0.096 0.000 2.483 324 N HA 0.400 5.140 4.740 0.000 0.000 0.267 324 N C 0.667 176.044 175.510 -0.222 0.000 0.998 324 N CA -0.367 52.587 53.050 -0.161 0.000 0.918 324 N CB 1.538 39.968 38.487 -0.095 0.000 1.215 324 N HN 0.832 nan 8.380 nan 0.000 0.500 325 G N 1.247 109.912 108.800 -0.225 0.000 3.126 325 G HA2 0.075 4.035 3.960 0.000 0.000 0.224 325 G HA3 0.075 4.035 3.960 0.000 0.000 0.224 325 G C 1.153 175.963 174.900 -0.150 0.000 1.142 325 G CA 0.286 45.322 45.100 -0.107 0.000 0.759 325 G HN 0.597 nan 8.290 nan 0.000 0.550 326 G N 1.311 110.004 108.800 -0.179 0.000 2.432 326 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 326 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 326 G C 1.918 176.730 174.900 -0.147 0.000 1.135 326 G CA 1.768 46.814 45.100 -0.091 0.000 0.767 326 G HN 0.681 nan 8.290 nan 0.000 0.550 327 V N -2.218 117.488 119.914 -0.345 0.000 2.568 327 V HA -0.058 4.062 4.120 0.000 0.000 0.253 327 V C 2.184 178.099 176.094 -0.299 0.000 1.072 327 V CA 1.383 63.449 62.300 -0.391 0.000 1.084 327 V CB -0.840 30.614 31.823 -0.614 0.000 0.676 327 V HN 0.196 nan 8.190 nan 0.000 0.469 328 F N 1.741 121.706 119.950 0.025 0.000 2.749 328 F HA 0.641 5.168 4.527 0.000 0.000 0.300 328 F C 2.030 177.848 175.800 0.030 0.000 1.103 328 F CA -0.227 57.787 58.000 0.025 0.000 1.342 328 F CB -0.369 38.642 39.000 0.019 0.000 1.098 328 F HN 0.383 nan 8.300 nan 0.000 0.586 329 G N 0.053 108.942 108.800 0.148 0.000 2.141 329 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 329 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 329 G C 0.392 175.369 174.900 0.128 0.000 0.984 329 G CA 0.187 45.355 45.100 0.114 0.000 0.660 329 G HN 0.378 nan 8.290 nan 0.000 0.525 330 S N -0.265 115.536 115.700 0.169 0.000 2.516 330 S HA 0.409 4.879 4.470 0.000 0.000 0.282 330 S C 1.570 176.303 174.600 0.223 0.000 1.286 330 S CA 0.276 58.598 58.200 0.203 0.000 1.066 330 S CB 0.857 64.213 63.200 0.260 0.000 0.884 330 S HN 0.912 nan 8.310 nan 0.000 0.491 331 L N 5.715 127.029 121.223 0.153 0.000 2.049 331 L HA 0.485 4.825 4.340 0.000 0.000 0.203 331 L C 0.620 177.492 176.870 0.004 0.000 1.074 331 L CA 1.348 56.256 54.840 0.114 0.000 0.749 331 L CB -0.102 41.993 42.059 0.060 0.000 0.907 331 L HN 0.837 nan 8.230 nan 0.000 0.439 332 M N -1.315 118.210 119.600 -0.124 0.000 2.490 332 M HA 0.480 4.960 4.480 0.000 0.000 0.286 332 M C -1.552 174.687 176.300 -0.101 0.000 1.185 332 M CA -0.133 54.878 55.300 -0.481 0.000 0.912 332 M CB 1.856 34.093 32.600 -0.605 0.000 1.744 332 M HN 0.135 nan 8.290 nan 0.000 0.494 333 S N 0.541 116.316 115.700 0.125 0.000 2.661 333 S HA 0.718 5.188 4.470 0.000 0.000 0.268 333 S C -0.995 173.806 174.600 0.335 0.000 1.162 333 S CA -0.375 57.978 58.200 0.255 0.000 0.817 333 S CB 1.702 65.074 63.200 0.286 0.000 1.141 333 S HN 0.858 nan 8.310 nan 0.000 0.477 334 T N -0.284 114.395 114.554 0.209 0.000 2.874 334 T HA 0.685 5.035 4.350 0.000 0.000 0.321 334 T C -2.943 171.791 174.700 0.057 0.000 1.075 334 T CA -1.490 60.688 62.100 0.130 0.000 0.966 334 T CB 0.172 69.096 68.868 0.093 0.000 1.001 334 T HN 0.411 nan 8.240 nan 0.000 0.476 335 P HA 0.358 nan 4.420 nan 0.000 0.271 335 P C -0.442 176.832 177.300 -0.043 0.000 1.218 335 P CA -0.716 62.377 63.100 -0.011 0.000 0.780 335 P CB 0.662 32.340 31.700 -0.038 0.000 0.901 336 I N 2.351 122.894 120.570 -0.046 0.000 2.412 336 I HA 0.309 4.479 4.170 0.000 0.000 0.296 336 I C -0.046 176.029 176.117 -0.071 0.000 0.987 336 I CA -1.156 60.111 61.300 -0.055 0.000 1.180 336 I CB 0.763 38.739 38.000 -0.040 0.000 1.340 336 I HN 0.211 nan 8.210 nan 0.000 0.455 337 I N 6.694 127.218 120.570 -0.077 0.000 2.752 337 I HA -0.028 4.142 4.170 0.000 0.000 0.287 337 I C 0.567 176.646 176.117 -0.063 0.000 1.188 337 I CA 0.434 61.686 61.300 -0.081 0.000 1.427 337 I CB 0.170 38.129 38.000 -0.069 0.000 1.365 337 I HN 0.617 nan 8.210 nan 0.000 0.585 338 N N 7.603 126.262 118.700 -0.068 0.000 2.589 338 N HA 0.311 5.051 4.740 0.000 0.000 0.232 338 N C -2.551 172.941 175.510 -0.029 0.000 1.015 338 N CA -1.606 51.417 53.050 -0.046 0.000 0.931 338 N CB 0.922 39.379 38.487 -0.050 0.000 1.150 338 N HN 0.228 nan 8.380 nan 0.000 0.512 339 P HA 0.036 nan 4.420 nan 0.000 0.267 339 P C -2.165 175.138 177.300 0.006 0.000 1.200 339 P CA -0.749 62.347 63.100 -0.006 0.000 0.772 339 P CB 0.390 32.086 31.700 -0.006 0.000 0.855 340 P HA 0.083 nan 4.420 nan 0.000 0.249 340 P C -0.262 177.057 177.300 0.031 0.000 1.544 340 P CA 0.163 63.277 63.100 0.024 0.000 0.932 340 P CB 0.410 32.134 31.700 0.039 0.000 1.524 341 Q N -0.343 119.468 119.800 0.019 0.000 2.417 341 Q HA 0.189 4.529 4.340 0.000 0.000 0.241 341 Q C 1.048 177.057 176.000 0.016 0.000 1.008 341 Q CA 0.055 55.874 55.803 0.026 0.000 0.901 341 Q CB 0.686 29.424 28.738 -0.001 0.000 1.259 341 Q HN 0.030 nan 8.270 nan 0.000 0.489 342 S N -0.379 115.342 115.700 0.036 0.000 2.475 342 S HA 0.217 4.687 4.470 0.000 0.000 0.224 342 S C 0.046 174.664 174.600 0.030 0.000 1.042 342 S CA 0.373 58.590 58.200 0.028 0.000 0.935 342 S CB 0.570 63.786 63.200 0.027 0.000 0.801 342 S HN 0.661 nan 8.310 nan 0.000 0.509 343 A N 0.486 123.325 122.820 0.032 0.000 2.564 343 A HA 0.867 5.187 4.320 0.000 0.000 0.288 343 A C -1.517 175.911 177.584 -0.260 0.000 1.164 343 A CA -0.622 51.408 52.037 -0.011 0.000 0.712 343 A CB 1.229 20.269 19.000 0.065 0.000 1.303 343 A HN 0.304 nan 8.150 nan 0.000 0.418 344 I N 0.129 120.499 120.570 -0.334 0.000 2.680 344 I HA 0.525 4.695 4.170 0.000 0.000 0.291 344 I C -2.193 173.718 176.117 -0.343 0.000 1.244 344 I CA -0.796 60.166 61.300 -0.563 0.000 1.042 344 I CB 1.731 39.535 38.000 -0.328 0.000 1.277 344 I HN 0.699 nan 8.210 nan 0.000 0.423 345 L N 7.428 128.425 121.223 -0.377 0.000 2.295 345 L HA 0.841 5.181 4.340 0.000 0.000 0.285 345 L C -0.175 176.655 176.870 -0.067 0.000 1.035 345 L CA 0.075 54.895 54.840 -0.033 0.000 0.806 345 L CB 1.490 43.693 42.059 0.240 0.000 1.214 345 L HN 0.647 nan 8.230 nan 0.000 0.426 346 G N 6.096 114.885 108.800 -0.018 0.000 2.437 346 G HA2 0.495 4.455 3.960 0.000 0.000 0.315 346 G HA3 0.495 4.455 3.960 0.000 0.000 0.315 346 G C -0.386 174.412 174.900 -0.169 0.000 1.210 346 G CA -0.685 44.353 45.100 -0.103 0.000 0.943 346 G HN 0.434 nan 8.290 nan 0.000 0.471 347 M N 1.542 120.968 119.600 -0.291 0.000 2.247 347 M HA 0.452 4.932 4.480 0.000 0.000 0.326 347 M C -0.081 175.944 176.300 -0.459 0.000 1.134 347 M CA -0.106 55.023 55.300 -0.285 0.000 1.136 347 M CB 1.149 33.558 32.600 -0.318 0.000 1.454 347 M HN 0.633 nan 8.290 nan 0.000 0.467 348 H N -1.090 117.942 119.070 -0.064 0.000 2.959 348 H HA 0.661 5.217 4.556 0.000 0.000 0.296 348 H C -0.523 174.780 175.328 -0.042 0.000 1.421 348 H CA -0.765 55.276 56.048 -0.013 0.000 1.206 348 H CB 0.833 30.633 29.762 0.062 0.000 1.891 348 H HN 0.790 nan 8.280 nan 0.000 0.573 349 A N 0.970 123.873 122.820 0.137 0.000 2.498 349 A HA 0.262 4.582 4.320 0.000 0.000 0.239 349 A C -0.165 177.417 177.584 -0.005 0.000 1.068 349 A CA 0.019 52.082 52.037 0.043 0.000 0.766 349 A CB -0.506 18.529 19.000 0.060 0.000 1.003 349 A HN 0.517 nan 8.150 nan 0.000 0.497 350 I N 3.137 123.674 120.570 -0.055 0.000 2.291 350 I HA 0.186 4.356 4.170 0.000 0.000 0.292 350 I C 0.270 176.347 176.117 -0.066 0.000 1.064 350 I CA 0.056 61.298 61.300 -0.097 0.000 1.269 350 I CB 0.551 38.460 38.000 -0.151 0.000 1.418 350 I HN 0.571 nan 8.210 nan 0.000 0.485 351 K N 4.487 124.841 120.400 -0.076 0.000 2.203 351 K HA 0.388 4.708 4.320 0.000 0.000 0.251 351 K C -1.110 175.449 176.600 -0.069 0.000 0.944 351 K CA -1.044 55.211 56.287 -0.055 0.000 0.829 351 K CB 2.003 34.480 32.500 -0.039 0.000 1.125 351 K HN 0.338 nan 8.250 nan 0.000 0.430 352 D N 1.653 122.025 120.400 -0.046 0.000 2.351 352 D HA 0.177 4.817 4.640 0.000 0.000 0.251 352 D C -0.357 175.914 176.300 -0.049 0.000 1.137 352 D CA 0.313 54.285 54.000 -0.046 0.000 0.879 352 D CB 0.674 41.457 40.800 -0.028 0.000 1.181 352 D HN 0.184 nan 8.370 nan 0.000 0.448 353 R N 2.233 122.697 120.500 -0.060 0.000 2.621 353 R HA 0.446 4.786 4.340 0.000 0.000 0.284 353 R C -2.757 173.515 176.300 -0.047 0.000 0.998 353 R CA -1.911 54.154 56.100 -0.058 0.000 0.895 353 R CB 1.939 32.184 30.300 -0.092 0.000 1.195 353 R HN 0.170 nan 8.270 nan 0.000 0.450 354 P HA 0.184 nan 4.420 nan 0.000 0.276 354 P C -0.830 176.452 177.300 -0.030 0.000 1.243 354 P CA 0.230 63.314 63.100 -0.027 0.000 0.768 354 P CB 0.843 32.532 31.700 -0.019 0.000 0.856 355 M N 1.800 121.382 119.600 -0.030 0.000 2.658 355 M HA 0.612 5.092 4.480 0.000 0.000 0.295 355 M C -0.527 175.759 176.300 -0.023 0.000 1.248 355 M CA -1.052 54.230 55.300 -0.031 0.000 0.843 355 M CB 2.573 35.148 32.600 -0.041 0.000 1.749 355 M HN 0.166 nan 8.290 nan 0.000 0.464 356 A N 1.925 124.733 122.820 -0.020 0.000 2.294 356 A HA 0.615 4.935 4.320 0.000 0.000 0.316 356 A C -0.768 176.806 177.584 -0.017 0.000 1.359 356 A CA -0.485 51.542 52.037 -0.016 0.000 0.956 356 A CB 0.036 19.029 19.000 -0.012 0.000 1.155 356 A HN 0.521 nan 8.150 nan 0.000 0.544 357 V N 3.495 123.399 119.914 -0.017 0.000 2.407 357 V HA 0.262 4.382 4.120 0.000 0.000 0.291 357 V C 0.216 176.302 176.094 -0.014 0.000 1.018 357 V CA -0.586 61.704 62.300 -0.017 0.000 0.842 357 V CB 0.664 32.475 31.823 -0.020 0.000 0.996 357 V HN 1.083 nan 8.190 nan 0.000 0.426 358 N N 4.026 122.719 118.700 -0.012 0.000 2.738 358 N HA -0.198 4.542 4.740 0.000 0.000 0.249 358 N C 1.088 176.593 175.510 -0.009 0.000 1.047 358 N CA 0.664 53.709 53.050 -0.010 0.000 0.707 358 N CB -0.718 37.763 38.487 -0.010 0.000 0.937 358 N HN 1.394 nan 8.380 nan 0.000 0.545 359 G N -2.408 106.388 108.800 -0.008 0.000 2.212 359 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 359 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 359 G C -0.004 174.891 174.900 -0.008 0.000 1.002 359 G CA 1.290 46.386 45.100 -0.007 0.000 0.729 359 G HN 1.003 nan 8.290 nan 0.000 0.517 360 Q N -1.501 118.294 119.800 -0.009 0.000 2.375 360 Q HA 0.822 5.162 4.340 0.000 0.000 0.271 360 Q C -0.204 175.789 176.000 -0.012 0.000 1.074 360 Q CA -0.153 55.644 55.803 -0.010 0.000 0.808 360 Q CB 2.451 31.183 28.738 -0.010 0.000 1.327 360 Q HN 1.689 nan 8.270 nan 0.000 0.441 361 V N 2.360 122.267 119.914 -0.012 0.000 2.364 361 V HA 0.636 4.756 4.120 0.000 0.000 0.272 361 V C -0.447 175.638 176.094 -0.015 0.000 1.036 361 V CA 0.195 62.487 62.300 -0.014 0.000 0.880 361 V CB 0.746 32.561 31.823 -0.012 0.000 0.991 361 V HN 0.983 nan 8.190 nan 0.000 0.460 362 E N 6.532 126.721 120.200 -0.019 0.000 2.248 362 E HA 0.532 4.882 4.350 0.000 0.000 0.267 362 E C -1.007 175.578 176.600 -0.025 0.000 0.877 362 E CA -1.052 55.336 56.400 -0.020 0.000 0.759 362 E CB 2.247 31.935 29.700 -0.020 0.000 1.182 362 E HN 0.611 nan 8.360 nan 0.000 0.418 363 I N 3.643 124.199 120.570 -0.024 0.000 2.517 363 I HA 0.132 4.302 4.170 0.000 0.000 0.285 363 I C -0.248 175.848 176.117 -0.034 0.000 1.106 363 I CA 0.003 61.285 61.300 -0.029 0.000 1.402 363 I CB 0.064 38.050 38.000 -0.023 0.000 1.399 363 I HN 0.390 nan 8.210 nan 0.000 0.535 364 L N 8.443 129.639 121.223 -0.045 0.000 2.371 364 L HA 0.497 4.837 4.340 0.000 0.000 0.262 364 L C -2.392 174.438 176.870 -0.067 0.000 1.006 364 L CA -1.901 52.907 54.840 -0.053 0.000 0.818 364 L CB 2.580 44.605 42.059 -0.058 0.000 1.354 364 L HN 0.360 nan 8.230 nan 0.000 0.415 365 P HA 0.127 nan 4.420 nan 0.000 0.260 365 P C -0.892 176.339 177.300 -0.115 0.000 1.651 365 P CA -0.189 62.862 63.100 -0.081 0.000 1.139 365 P CB 0.455 32.116 31.700 -0.064 0.000 1.756 366 M N 3.579 123.093 119.600 -0.143 0.000 2.288 366 M HA 0.502 4.982 4.480 0.000 0.000 0.334 366 M C 0.344 176.500 176.300 -0.240 0.000 1.150 366 M CA -0.471 54.707 55.300 -0.202 0.000 1.118 366 M CB 1.173 33.619 32.600 -0.257 0.000 1.501 366 M HN 0.337 nan 8.290 nan 0.000 0.462 367 M N 1.673 121.114 119.600 -0.264 0.000 2.378 367 M HA 0.440 4.920 4.480 0.000 0.000 0.289 367 M C -2.120 174.048 176.300 -0.221 0.000 1.136 367 M CA -0.566 54.606 55.300 -0.212 0.000 0.917 367 M CB 2.260 34.782 32.600 -0.129 0.000 1.669 367 M HN 0.483 nan 8.290 nan 0.000 0.461 368 Y N 4.218 124.496 120.300 -0.037 0.000 2.313 368 Y HA 0.536 5.086 4.550 0.000 0.000 0.332 368 Y C -0.494 175.440 175.900 0.057 0.000 1.071 368 Y CA -0.255 57.810 58.100 -0.058 0.000 1.169 368 Y CB 0.980 39.312 38.460 -0.214 0.000 1.192 368 Y HN 0.549 nan 8.280 nan 0.000 0.487 369 L N 3.473 124.856 121.223 0.267 0.000 2.322 369 L HA 0.833 5.173 4.340 0.000 0.000 0.279 369 L C -0.241 176.799 176.870 0.282 0.000 1.036 369 L CA -1.053 53.932 54.840 0.242 0.000 0.807 369 L CB 1.475 43.611 42.059 0.129 0.000 1.226 369 L HN 0.676 nan 8.230 nan 0.000 0.433 370 A N 3.765 126.754 122.820 0.283 0.000 2.353 370 A HA 0.688 5.008 4.320 0.000 0.000 0.299 370 A C -1.363 176.243 177.584 0.036 0.000 1.089 370 A CA -0.389 51.738 52.037 0.150 0.000 0.736 370 A CB 1.419 20.608 19.000 0.316 0.000 1.195 370 A HN 0.565 nan 8.150 nan 0.000 0.447 371 L N 2.594 123.784 121.223 -0.055 0.000 2.319 371 L HA 0.643 4.983 4.340 0.000 0.000 0.281 371 L C -0.373 176.488 176.870 -0.014 0.000 1.005 371 L CA 0.270 55.110 54.840 0.001 0.000 0.828 371 L CB 1.753 43.844 42.059 0.054 0.000 1.227 371 L HN 0.508 nan 8.230 nan 0.000 0.415 372 S N 4.494 120.171 115.700 -0.039 0.000 2.480 372 S HA 0.681 5.151 4.470 0.000 0.000 0.286 372 S C -1.144 173.465 174.600 0.015 0.000 1.180 372 S CA -0.287 57.867 58.200 -0.076 0.000 1.075 372 S CB 0.771 63.897 63.200 -0.123 0.000 0.996 372 S HN 0.547 nan 8.310 nan 0.000 0.487 373 Y N -0.571 119.650 120.300 -0.131 0.000 2.553 373 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 373 Y C -0.932 174.935 175.900 -0.055 0.000 1.019 373 Y CA -1.758 56.280 58.100 -0.103 0.000 1.032 373 Y CB 0.615 39.002 38.460 -0.122 0.000 1.284 373 Y HN 0.431 nan 8.280 nan 0.000 0.466 374 D N 1.224 121.657 120.400 0.056 0.000 2.352 374 D HA 0.058 4.698 4.640 0.000 0.000 0.245 374 D C 0.720 177.105 176.300 0.142 0.000 1.224 374 D CA 0.270 54.280 54.000 0.016 0.000 0.879 374 D CB 0.239 41.048 40.800 0.015 0.000 1.057 374 D HN 0.788 nan 8.370 nan 0.000 0.491 375 H N 4.317 123.355 119.070 -0.052 0.000 2.543 375 H HA 0.017 4.573 4.556 0.000 0.000 0.286 375 H C 1.279 176.635 175.328 0.047 0.000 1.037 375 H CA 1.217 57.294 56.048 0.049 0.000 1.250 375 H CB 0.297 30.036 29.762 -0.038 0.000 1.373 375 H HN 0.430 nan 8.280 nan 0.000 0.580 376 R N -1.173 119.319 120.500 -0.012 0.000 2.189 376 R HA -0.038 4.303 4.340 0.000 0.000 0.218 376 R C 1.518 177.796 176.300 -0.037 0.000 1.074 376 R CA 1.154 57.206 56.100 -0.079 0.000 0.991 376 R CB 0.144 30.416 30.300 -0.048 0.000 0.883 376 R HN 0.241 nan 8.270 nan 0.000 0.457 377 L N -0.367 120.872 121.223 0.026 0.000 2.586 377 L HA 0.330 4.670 4.340 0.000 0.000 0.204 377 L C 0.223 177.139 176.870 0.076 0.000 1.053 377 L CA 0.853 55.708 54.840 0.025 0.000 0.856 377 L CB 0.578 42.633 42.059 -0.008 0.000 1.192 377 L HN -0.125 nan 8.230 nan 0.000 0.484 378 I N 0.992 121.653 120.570 0.153 0.000 2.359 378 I HA 0.423 4.593 4.170 0.000 0.000 0.294 378 I C 0.231 176.524 176.117 0.294 0.000 0.987 378 I CA 0.004 61.392 61.300 0.148 0.000 1.225 378 I CB 1.004 39.046 38.000 0.070 0.000 1.366 378 I HN 0.256 nan 8.210 nan 0.000 0.466 379 D N 3.890 124.388 120.400 0.163 0.000 2.549 379 D HA 0.537 5.177 4.640 0.000 0.000 0.270 379 D C 1.204 177.465 176.300 -0.066 0.000 1.181 379 D CA 0.023 54.154 54.000 0.218 0.000 1.070 379 D CB 0.731 41.666 40.800 0.225 0.000 1.154 379 D HN 0.672 nan 8.370 nan 0.000 0.602 380 G N -1.028 107.749 108.800 -0.039 0.000 2.545 380 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 380 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 380 G C 1.625 176.454 174.900 -0.120 0.000 1.218 380 G CA 1.394 46.430 45.100 -0.106 0.000 0.787 380 G HN 0.604 nan 8.290 nan 0.000 0.571 381 R N 0.285 120.763 120.500 -0.037 0.000 2.117 381 R HA -0.111 4.229 4.340 0.000 0.000 0.243 381 R C 2.685 178.968 176.300 -0.028 0.000 1.143 381 R CA 1.907 57.999 56.100 -0.012 0.000 0.968 381 R CB -0.217 30.105 30.300 0.038 0.000 0.863 381 R HN 0.416 nan 8.270 nan 0.000 0.444 382 E N -0.354 119.815 120.200 -0.051 0.000 2.046 382 E HA -0.109 4.241 4.350 0.000 0.000 0.190 382 E C 2.032 178.414 176.600 -0.364 0.000 0.982 382 E CA 1.155 57.506 56.400 -0.082 0.000 0.800 382 E CB -0.304 29.422 29.700 0.043 0.000 0.756 382 E HN 0.739 nan 8.360 nan 0.000 0.449 383 S N 0.950 116.364 115.700 -0.476 0.000 2.356 383 S HA -0.173 4.297 4.470 0.000 0.000 0.223 383 S C 2.253 176.643 174.600 -0.350 0.000 1.032 383 S CA 1.530 59.361 58.200 -0.615 0.000 1.005 383 S CB -0.795 61.619 63.200 -1.310 0.000 0.867 383 S HN 0.266 nan 8.310 nan 0.000 0.449 384 V N 2.569 122.319 119.914 -0.274 0.000 2.343 384 V HA -0.060 4.060 4.120 0.000 0.000 0.247 384 V C 2.945 178.965 176.094 -0.124 0.000 1.051 384 V CA 1.833 64.048 62.300 -0.141 0.000 1.036 384 V CB -1.822 29.950 31.823 -0.086 0.000 0.654 384 V HN 0.661 nan 8.190 nan 0.000 0.451 385 G N -0.790 107.909 108.800 -0.168 0.000 2.421 385 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 385 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 385 G C 1.559 176.266 174.900 -0.322 0.000 1.171 385 G CA 0.980 46.002 45.100 -0.131 0.000 0.775 385 G HN 0.475 nan 8.290 nan 0.000 0.543 386 F N 0.685 120.087 119.950 -0.913 0.000 2.091 386 F HA -0.095 4.432 4.527 0.000 0.000 0.299 386 F C 2.298 177.911 175.800 -0.311 0.000 1.103 386 F CA 1.424 58.953 58.000 -0.784 0.000 1.228 386 F CB -0.222 38.344 39.000 -0.722 0.000 0.984 386 F HN 0.112 nan 8.300 nan 0.000 0.477 387 L N -0.154 121.089 121.223 0.033 0.000 2.093 387 L HA -0.108 4.232 4.340 0.000 0.000 0.208 387 L C 2.282 179.125 176.870 -0.046 0.000 1.085 387 L CA 1.348 56.210 54.840 0.037 0.000 0.755 387 L CB -0.928 41.171 42.059 0.066 0.000 0.904 387 L HN 0.081 nan 8.230 nan 0.000 0.435 388 V N -1.029 118.853 119.914 -0.053 0.000 2.407 388 V HA -0.278 3.842 4.120 0.000 0.000 0.248 388 V C 2.431 178.494 176.094 -0.052 0.000 1.055 388 V CA 2.023 64.303 62.300 -0.034 0.000 1.049 388 V CB -0.981 30.834 31.823 -0.014 0.000 0.662 388 V HN 0.486 nan 8.190 nan 0.000 0.455 389 T N 0.411 114.913 114.554 -0.086 0.000 2.684 389 T HA -0.161 4.189 4.350 0.000 0.000 0.267 389 T C 1.835 176.458 174.700 -0.128 0.000 1.036 389 T CA 1.879 63.925 62.100 -0.091 0.000 1.148 389 T CB -0.289 68.522 68.868 -0.094 0.000 0.863 389 T HN 0.342 nan 8.240 nan 0.000 0.436 390 I N 0.964 121.415 120.570 -0.199 0.000 2.163 390 I HA -0.228 3.942 4.170 0.000 0.000 0.243 390 I C 2.642 178.725 176.117 -0.056 0.000 1.085 390 I CA 1.468 62.680 61.300 -0.147 0.000 1.347 390 I CB -0.380 37.527 38.000 -0.156 0.000 1.044 390 I HN 0.241 nan 8.210 nan 0.000 0.408 391 K N 1.341 121.714 120.400 -0.045 0.000 2.044 391 K HA -0.253 4.067 4.320 0.000 0.000 0.210 391 K C 1.924 178.511 176.600 -0.022 0.000 1.049 391 K CA 1.902 58.176 56.287 -0.023 0.000 0.927 391 K CB -0.103 32.388 32.500 -0.015 0.000 0.713 391 K HN 0.338 nan 8.250 nan 0.000 0.443 392 E N 0.672 120.855 120.200 -0.027 0.000 2.023 392 E HA -0.221 4.129 4.350 0.000 0.000 0.196 392 E C 2.196 178.785 176.600 -0.018 0.000 1.003 392 E CA 1.799 58.186 56.400 -0.022 0.000 0.809 392 E CB -0.235 29.453 29.700 -0.021 0.000 0.755 392 E HN 0.302 nan 8.360 nan 0.000 0.449 393 L N 0.751 121.962 121.223 -0.020 0.000 2.042 393 L HA -0.233 4.107 4.340 0.000 0.000 0.210 393 L C 2.559 179.438 176.870 0.015 0.000 1.076 393 L CA 1.002 55.840 54.840 -0.003 0.000 0.749 393 L CB -0.449 41.605 42.059 -0.010 0.000 0.893 393 L HN 0.181 nan 8.230 nan 0.000 0.432 394 L N -0.601 120.633 121.223 0.019 0.000 2.141 394 L HA -0.166 4.174 4.340 0.000 0.000 0.209 394 L C 2.175 179.026 176.870 -0.032 0.000 1.094 394 L CA 1.071 55.923 54.840 0.022 0.000 0.763 394 L CB -0.387 41.708 42.059 0.061 0.000 0.908 394 L HN 0.320 nan 8.230 nan 0.000 0.437 395 E N -0.836 119.346 120.200 -0.030 0.000 2.502 395 E HA -0.087 4.263 4.350 0.000 0.000 0.194 395 E C -0.095 176.477 176.600 -0.046 0.000 1.062 395 E CA 0.175 56.548 56.400 -0.045 0.000 0.867 395 E CB 0.227 29.905 29.700 -0.037 0.000 0.888 395 E HN 0.186 nan 8.360 nan 0.000 0.510 396 D N -0.183 120.195 120.400 -0.037 0.000 2.823 396 D HA 0.063 4.703 4.640 0.000 0.000 0.255 396 D C -2.015 174.278 176.300 -0.012 0.000 1.257 396 D CA -1.772 52.209 54.000 -0.031 0.000 0.803 396 D CB 0.819 41.607 40.800 -0.020 0.000 1.384 396 D HN -0.154 nan 8.370 nan 0.000 0.541 397 P HA -0.075 nan 4.420 nan 0.000 0.223 397 P C 0.658 178.001 177.300 0.072 0.000 1.144 397 P CA 0.654 63.789 63.100 0.057 0.000 0.783 397 P CB 0.045 31.744 31.700 -0.001 0.000 0.771 398 T N 0.485 115.047 114.554 0.014 0.000 3.500 398 T HA 0.117 4.467 4.350 0.000 0.000 0.244 398 T C 0.988 175.698 174.700 0.017 0.000 0.962 398 T CA 0.249 62.355 62.100 0.009 0.000 0.932 398 T CB -0.555 68.298 68.868 -0.025 0.000 1.096 398 T HN 0.043 nan 8.240 nan 0.000 0.617 399 R N 0.240 120.757 120.500 0.029 0.000 2.471 399 R HA 0.351 4.691 4.340 0.000 0.000 0.367 399 R C 0.081 176.400 176.300 0.032 0.000 0.799 399 R CA 0.042 56.155 56.100 0.021 0.000 1.055 399 R CB -0.472 29.834 30.300 0.009 0.000 1.704 399 R HN 0.301 nan 8.270 nan 0.000 0.531 400 L N -0.973 120.284 121.223 0.055 0.000 3.406 400 L HA 0.353 4.693 4.340 0.000 0.000 0.309 400 L C 0.346 177.248 176.870 0.054 0.000 1.159 400 L CA 0.244 55.123 54.840 0.066 0.000 1.122 400 L CB 0.305 42.443 42.059 0.131 0.000 1.633 400 L HN 0.134 nan 8.230 nan 0.000 0.607 401 L N 0.249 121.513 121.223 0.068 0.000 2.141 401 L HA 0.136 4.476 4.340 0.000 0.000 0.209 401 L C 0.232 177.124 176.870 0.035 0.000 1.094 401 L CA 1.278 56.149 54.840 0.052 0.000 0.763 401 L CB -0.231 41.885 42.059 0.095 0.000 0.908 401 L HN 0.123 nan 8.230 nan 0.000 0.437 402 L N -0.095 121.150 121.223 0.037 0.000 2.596 402 L HA 0.296 4.636 4.340 0.000 0.000 0.265 402 L C -1.408 175.477 176.870 0.025 0.000 0.962 402 L CA -0.134 54.724 54.840 0.031 0.000 0.891 402 L CB 1.837 43.920 42.059 0.040 0.000 1.248 402 L HN 0.079 nan 8.230 nan 0.000 0.410 403 D N 0.000 120.412 120.400 0.020 0.000 6.856 403 D HA 0.000 4.640 4.640 0.000 0.000 0.175 403 D CA 0.000 54.011 54.000 0.018 0.000 0.868 403 D CB 0.000 40.806 40.800 0.010 0.000 0.688 403 D HN 0.000 nan 8.370 nan 0.000 0.683