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_A DATA FIRST_RESID 173 DATA SEQUENCE RSEKRVPMXX XRKRVAERLL EAKNSTAMLT TFNEVNMKPI MDLRKQYGEA DATA SEQUENCE FEKRHGIRLG FMSFYVKAVV EALKRYPEVN ASIDGDDVVY HNYFDVSMAV DATA SEQUENCE STPRGLVTPV LRDVDTLGMA DIEKKIKELA VKGRDGKLTV EDLTGGNFTI DATA SEQUENCE TNGGVFGSLM STPIINPPQS AILGMHAIKD RPMAVNGQVE ILPMMYLALS DATA SEQUENCE YDHRLIDGRE SVGFLVTIKE LLEDPTRLL 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 173 R HA 0.000 nan 4.340 nan 0.000 0.208 173 R C 0.000 176.297 176.300 -0.005 0.000 0.893 173 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 173 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 174 S N -0.445 115.252 115.700 -0.005 0.000 2.614 174 S HA 0.661 5.131 4.470 -0.000 0.000 0.259 174 S C 0.450 175.047 174.600 -0.004 0.000 1.118 174 S CA 0.648 58.845 58.200 -0.005 0.000 1.065 174 S CB 0.780 63.977 63.200 -0.005 0.000 1.121 174 S HN 1.421 nan 8.310 nan 0.000 0.458 175 E N 0.651 120.849 120.200 -0.004 0.000 2.330 175 E HA 0.476 4.826 4.350 -0.000 0.000 0.200 175 E C 0.704 177.301 176.600 -0.004 0.000 0.922 175 E CA 1.109 57.507 56.400 -0.004 0.000 0.935 175 E CB 0.160 29.858 29.700 -0.004 0.000 0.917 175 E HN 1.329 nan 8.360 nan 0.000 0.491 176 K N 0.807 121.204 120.400 -0.004 0.000 2.553 176 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 176 K C -1.695 174.902 176.600 -0.005 0.000 0.953 176 K CA -0.697 55.587 56.287 -0.004 0.000 0.800 176 K CB 1.251 33.749 32.500 -0.004 0.000 1.243 176 K HN 0.546 nan 8.250 nan 0.000 0.435 177 R N 1.966 122.463 120.500 -0.004 0.000 2.513 177 R HA 0.681 5.021 4.340 -0.000 0.000 0.301 177 R C -0.987 175.311 176.300 -0.004 0.000 0.968 177 R CA -0.916 55.181 56.100 -0.005 0.000 0.872 177 R CB 1.792 32.089 30.300 -0.004 0.000 1.177 177 R HN 0.339 nan 8.270 nan 0.000 0.444 178 V N 3.848 123.759 119.914 -0.005 0.000 2.427 178 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 178 V C -1.350 174.741 176.094 -0.005 0.000 1.034 178 V CA -1.575 60.722 62.300 -0.005 0.000 0.893 178 V CB 1.527 33.346 31.823 -0.005 0.000 0.982 178 V HN 0.779 nan 8.190 nan 0.000 0.452 179 P HA 0.370 nan 4.420 nan 0.000 0.274 179 P C -0.354 176.944 177.300 -0.004 0.000 1.231 179 P CA -0.464 62.633 63.100 -0.004 0.000 0.790 179 P CB 0.842 32.540 31.700 -0.003 0.000 0.951 185 K N 1.096 121.493 120.400 -0.005 0.000 2.399 185 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 185 K C 1.727 178.324 176.600 -0.005 0.000 1.117 185 K CA 0.122 56.406 56.287 -0.005 0.000 0.965 185 K CB 0.957 33.455 32.500 -0.004 0.000 0.983 185 K HN 0.010 nan 8.250 nan 0.000 0.531 186 R N 1.087 121.585 120.500 -0.004 0.000 2.055 186 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 186 R C 2.325 178.623 176.300 -0.004 0.000 1.143 186 R CA 1.515 57.613 56.100 -0.003 0.000 0.945 186 R CB -0.840 29.459 30.300 -0.001 0.000 0.841 186 R HN 0.054 nan 8.270 nan 0.000 0.429 187 V N 1.209 121.120 119.914 -0.004 0.000 2.380 187 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 187 V C 2.499 178.588 176.094 -0.008 0.000 1.063 187 V CA 2.848 65.144 62.300 -0.006 0.000 1.055 187 V CB -1.283 30.536 31.823 -0.006 0.000 0.657 187 V HN 0.551 nan 8.190 nan 0.000 0.455 188 A N -0.032 122.783 122.820 -0.008 0.000 1.908 188 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 188 A C 2.318 179.896 177.584 -0.009 0.000 1.181 188 A CA 2.934 54.965 52.037 -0.009 0.000 0.627 188 A CB -0.898 18.097 19.000 -0.009 0.000 0.818 188 A HN 1.038 nan 8.150 nan 0.000 0.445 189 E N -0.803 119.392 120.200 -0.008 0.000 2.072 189 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 189 E C 2.337 178.932 176.600 -0.008 0.000 0.985 189 E CA 2.594 58.989 56.400 -0.007 0.000 0.801 189 E CB -1.259 28.438 29.700 -0.005 0.000 0.750 189 E HN 0.869 nan 8.360 nan 0.000 0.452 190 R N 0.612 121.108 120.500 -0.008 0.000 2.080 190 R HA 0.068 4.408 4.340 -0.000 0.000 0.236 190 R C 2.695 178.988 176.300 -0.012 0.000 1.137 190 R CA 1.650 57.745 56.100 -0.008 0.000 0.943 190 R CB -1.475 28.821 30.300 -0.007 0.000 0.846 190 R HN 0.531 nan 8.270 nan 0.000 0.431 191 L N -0.183 121.032 121.223 -0.014 0.000 2.012 191 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 191 L C 2.755 179.614 176.870 -0.018 0.000 1.073 191 L CA 1.312 56.142 54.840 -0.017 0.000 0.748 191 L CB -0.596 41.454 42.059 -0.017 0.000 0.891 191 L HN 0.353 nan 8.230 nan 0.000 0.431 192 L N 0.725 121.939 121.223 -0.015 0.000 1.976 192 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 192 L C 2.912 179.773 176.870 -0.016 0.000 1.071 192 L CA 2.628 57.459 54.840 -0.015 0.000 0.746 192 L CB -1.103 40.948 42.059 -0.013 0.000 0.890 192 L HN 0.317 nan 8.230 nan 0.000 0.432 193 E N -0.512 119.680 120.200 -0.014 0.000 2.160 193 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 193 E C 2.174 178.764 176.600 -0.017 0.000 0.991 193 E CA 1.587 57.979 56.400 -0.013 0.000 0.810 193 E CB -1.215 28.479 29.700 -0.010 0.000 0.742 193 E HN 0.739 nan 8.360 nan 0.000 0.466 194 A N 0.555 123.364 122.820 -0.019 0.000 1.883 194 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 194 A C 2.291 179.857 177.584 -0.030 0.000 1.186 194 A CA 2.032 54.055 52.037 -0.024 0.000 0.624 194 A CB -0.261 18.723 19.000 -0.026 0.000 0.822 194 A HN 0.401 nan 8.150 nan 0.000 0.444 195 K N -1.047 119.335 120.400 -0.030 0.000 2.305 195 K HA -0.000 4.320 4.320 -0.000 0.000 0.199 195 K C 1.641 178.223 176.600 -0.030 0.000 1.047 195 K CA 0.691 56.958 56.287 -0.034 0.000 0.976 195 K CB -0.054 32.427 32.500 -0.031 0.000 0.765 195 K HN 0.463 nan 8.250 nan 0.000 0.474 196 N N -0.375 118.311 118.700 -0.024 0.000 2.405 196 N HA -0.044 4.696 4.740 -0.000 0.000 0.175 196 N C 1.175 176.673 175.510 -0.021 0.000 1.051 196 N CA 0.514 53.551 53.050 -0.021 0.000 0.899 196 N CB 0.492 38.969 38.487 -0.017 0.000 1.000 196 N HN -0.017 nan 8.380 nan 0.000 0.451 197 S N -0.209 115.478 115.700 -0.021 0.000 2.556 197 S HA 0.058 4.528 4.470 -0.000 0.000 0.216 197 S C 0.287 174.873 174.600 -0.023 0.000 0.970 197 S CA -0.091 58.097 58.200 -0.019 0.000 0.912 197 S CB -0.003 63.188 63.200 -0.015 0.000 0.790 197 S HN 0.472 nan 8.310 nan 0.000 0.504 198 T N -0.988 113.549 114.554 -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 -0.617 61.462 62.100 -0.034 0.000 0.995 198 T CB 1.716 70.561 68.868 -0.038 0.000 1.072 198 T HN 0.069 nan 8.240 nan 0.000 0.473 199 A N 4.070 126.868 122.820 -0.038 0.000 3.004 199 A HA 0.508 4.828 4.320 -0.000 0.000 0.286 199 A C 0.339 177.872 177.584 -0.085 0.000 1.632 199 A CA -0.637 51.379 52.037 -0.035 0.000 1.339 199 A CB -0.941 18.058 19.000 -0.000 0.000 1.136 199 A HN 0.939 nan 8.150 nan 0.000 0.577 200 M N 2.806 122.333 119.600 -0.121 0.000 2.162 200 M HA 0.534 5.014 4.480 -0.000 0.000 0.356 200 M C -1.290 174.839 176.300 -0.284 0.000 1.303 200 M CA 0.241 55.417 55.300 -0.206 0.000 1.116 200 M CB 0.222 32.734 32.600 -0.146 0.000 1.632 200 M HN 0.533 nan 8.290 nan 0.000 0.469 201 L N 3.119 124.030 121.223 -0.520 0.000 2.327 201 L HA 0.685 5.025 4.340 -0.000 0.000 0.258 201 L C -0.646 175.900 176.870 -0.540 0.000 1.024 201 L CA -0.913 53.608 54.840 -0.530 0.000 0.825 201 L CB 2.817 44.477 42.059 -0.666 0.000 1.386 201 L HN 0.554 nan 8.230 nan 0.000 0.417 202 T N -0.181 114.162 114.554 -0.351 0.000 2.848 202 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 202 T C -0.679 173.757 174.700 -0.439 0.000 0.995 202 T CA -0.393 61.472 62.100 -0.392 0.000 0.970 202 T CB 1.928 70.489 68.868 -0.512 0.000 0.976 202 T HN 0.569 nan 8.240 nan 0.000 0.441 203 T N 2.912 117.255 114.554 -0.352 0.000 2.807 203 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 203 T C -1.155 173.307 174.700 -0.397 0.000 0.993 203 T CA -0.533 61.415 62.100 -0.254 0.000 0.970 203 T CB 0.154 69.004 68.868 -0.030 0.000 0.950 203 T HN 0.328 nan 8.240 nan 0.000 0.441 204 F N 3.307 123.272 119.950 0.025 0.000 2.557 204 F HA 0.710 5.237 4.527 -0.000 0.000 0.336 204 F C 0.741 176.566 175.800 0.042 0.000 1.058 204 F CA -0.871 57.138 58.000 0.016 0.000 0.988 204 F CB 1.902 40.866 39.000 -0.059 0.000 1.275 204 F HN 0.640 nan 8.300 nan 0.000 0.488 205 N N -0.996 117.884 118.700 0.300 0.000 3.261 205 N HA 0.334 5.074 4.740 -0.000 0.000 0.248 205 N C -2.284 173.368 175.510 0.237 0.000 1.498 205 N CA -0.837 52.338 53.050 0.210 0.000 0.884 205 N CB 1.943 40.501 38.487 0.118 0.000 1.428 205 N HN 0.692 nan 8.380 nan 0.000 0.517 206 E N 0.100 120.370 120.200 0.116 0.000 2.340 206 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 206 E C -1.619 174.953 176.600 -0.046 0.000 0.891 206 E CA -0.888 55.504 56.400 -0.013 0.000 0.757 206 E CB 2.582 32.200 29.700 -0.137 0.000 1.231 206 E HN 0.224 nan 8.360 nan 0.000 0.439 207 V N 1.792 121.655 119.914 -0.085 0.000 2.823 207 V HA 0.414 4.534 4.120 -0.000 0.000 0.312 207 V C -1.402 174.634 176.094 -0.097 0.000 1.072 207 V CA -0.838 61.420 62.300 -0.070 0.000 0.937 207 V CB 2.036 33.831 31.823 -0.047 0.000 1.013 207 V HN 0.814 nan 8.190 nan 0.000 0.430 208 N N 6.476 125.128 118.700 -0.079 0.000 2.469 208 N HA 0.232 4.972 4.740 -0.000 0.000 0.239 208 N C 0.558 176.019 175.510 -0.082 0.000 1.053 208 N CA -0.362 52.639 53.050 -0.083 0.000 0.937 208 N CB 0.994 39.441 38.487 -0.066 0.000 1.163 208 N HN 0.650 nan 8.380 nan 0.000 0.509 209 M N 2.044 121.586 119.600 -0.098 0.000 2.686 209 M HA -0.033 4.447 4.480 -0.000 0.000 0.246 209 M C 1.484 177.744 176.300 -0.066 0.000 1.096 209 M CA 0.457 55.696 55.300 -0.101 0.000 1.076 209 M CB -0.789 31.711 32.600 -0.166 0.000 1.504 209 M HN 0.459 nan 8.290 nan 0.000 0.524 210 K N 1.671 122.035 120.400 -0.060 0.000 2.020 210 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 210 K C -1.001 175.568 176.600 -0.052 0.000 1.050 210 K CA 1.873 58.133 56.287 -0.044 0.000 0.929 210 K CB -1.440 31.035 32.500 -0.041 0.000 0.714 210 K HN 0.112 nan 8.250 nan 0.000 0.443 211 P HA -0.142 nan 4.420 nan 0.000 0.213 211 P C 1.344 178.557 177.300 -0.146 0.000 1.170 211 P CA 1.512 64.555 63.100 -0.094 0.000 0.898 211 P CB -0.008 31.635 31.700 -0.094 0.000 0.787 212 I N -1.766 118.679 120.570 -0.207 0.000 2.163 212 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 212 I C 2.353 178.341 176.117 -0.215 0.000 1.085 212 I CA 1.717 62.788 61.300 -0.383 0.000 1.347 212 I CB -0.480 37.234 38.000 -0.478 0.000 1.044 212 I HN -0.048 nan 8.210 nan 0.000 0.408 213 M N -0.100 119.478 119.600 -0.036 0.000 2.267 213 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 213 M C 1.572 177.852 176.300 -0.033 0.000 1.063 213 M CA 1.546 56.863 55.300 0.028 0.000 1.090 213 M CB -0.424 32.233 32.600 0.094 0.000 1.392 213 M HN 0.207 nan 8.290 nan 0.000 0.422 214 D N 0.352 120.721 120.400 -0.052 0.000 2.103 214 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 214 D C 2.054 178.330 176.300 -0.040 0.000 0.978 214 D CA 1.017 54.995 54.000 -0.037 0.000 0.829 214 D CB -0.256 40.522 40.800 -0.035 0.000 0.981 214 D HN 0.293 nan 8.370 nan 0.000 0.464 215 L N 0.498 121.665 121.223 -0.092 0.000 1.989 215 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 215 L C 2.646 179.497 176.870 -0.031 0.000 1.071 215 L CA 1.255 56.033 54.840 -0.105 0.000 0.749 215 L CB -0.255 41.706 42.059 -0.162 0.000 0.890 215 L HN -0.002 nan 8.230 nan 0.000 0.431 216 R N 0.310 120.766 120.500 -0.074 0.000 2.139 216 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 216 R C 2.518 178.801 176.300 -0.029 0.000 1.145 216 R CA 2.163 58.215 56.100 -0.078 0.000 0.976 216 R CB -0.154 30.024 30.300 -0.202 0.000 0.866 216 R HN 0.305 nan 8.270 nan 0.000 0.449 217 K N 0.927 121.320 120.400 -0.012 0.000 2.001 217 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 217 K C 1.912 178.547 176.600 0.058 0.000 1.048 217 K CA 1.635 57.930 56.287 0.014 0.000 0.932 217 K CB -0.900 31.607 32.500 0.012 0.000 0.715 217 K HN 0.723 nan 8.250 nan 0.000 0.437 218 Q N -1.947 117.913 119.800 0.101 0.000 2.062 218 Q HA -0.055 4.285 4.340 -0.000 0.000 0.196 218 Q C 1.927 178.067 176.000 0.233 0.000 0.967 218 Q CA 1.490 57.390 55.803 0.161 0.000 0.832 218 Q CB -0.275 28.584 28.738 0.200 0.000 0.899 218 Q HN 0.559 nan 8.270 nan 0.000 0.442 219 Y N 1.254 121.577 120.300 0.038 0.000 2.511 219 Y HA 0.272 4.822 4.550 -0.000 0.000 0.279 219 Y C 2.264 178.224 175.900 0.099 0.000 1.157 219 Y CA 0.138 58.282 58.100 0.075 0.000 1.300 219 Y CB -0.248 38.266 38.460 0.090 0.000 1.052 219 Y HN 0.334 nan 8.280 nan 0.000 0.529 220 G N 0.097 109.011 108.800 0.190 0.000 2.511 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 220 G C 1.678 176.674 174.900 0.160 0.000 1.218 220 G CA 0.949 46.120 45.100 0.119 0.000 0.788 220 G HN 0.211 nan 8.290 nan 0.000 0.560 221 E N 0.842 121.105 120.200 0.105 0.000 2.097 221 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 221 E C 2.951 179.612 176.600 0.101 0.000 1.000 221 E CA 1.150 57.602 56.400 0.087 0.000 0.804 221 E CB -0.601 29.128 29.700 0.048 0.000 0.740 221 E HN 0.343 nan 8.360 nan 0.000 0.454 222 A N 0.987 123.864 122.820 0.095 0.000 1.851 222 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 222 A C 2.144 179.815 177.584 0.145 0.000 1.195 222 A CA 1.575 53.651 52.037 0.066 0.000 0.622 222 A CB -1.092 17.907 19.000 -0.001 0.000 0.831 222 A HN 0.313 nan 8.150 nan 0.000 0.444 223 F N 1.022 121.032 119.950 0.100 0.000 2.115 223 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 223 F C 2.224 178.119 175.800 0.158 0.000 1.092 223 F CA 2.464 60.576 58.000 0.188 0.000 1.245 223 F CB -0.399 38.667 39.000 0.112 0.000 0.995 223 F HN 0.522 nan 8.300 nan 0.000 0.481 224 E N 0.253 120.679 120.200 0.375 0.000 2.033 224 E HA -0.340 4.010 4.350 -0.000 0.000 0.199 224 E C 2.342 178.988 176.600 0.077 0.000 1.011 224 E CA 1.916 58.455 56.400 0.233 0.000 0.815 224 E CB -0.329 29.466 29.700 0.158 0.000 0.755 224 E HN 0.477 nan 8.360 nan 0.000 0.451 225 K N -0.261 120.161 120.400 0.038 0.000 1.985 225 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 225 K C 2.554 179.098 176.600 -0.093 0.000 1.047 225 K CA 2.269 58.544 56.287 -0.021 0.000 0.932 225 K CB -0.291 32.197 32.500 -0.020 0.000 0.716 225 K HN 0.111 nan 8.250 nan 0.000 0.439 226 R N 0.420 120.833 120.500 -0.144 0.000 2.241 226 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 226 R C 1.430 177.367 176.300 -0.606 0.000 1.101 226 R CA 2.001 57.904 56.100 -0.328 0.000 0.995 226 R CB -1.164 28.934 30.300 -0.336 0.000 0.870 226 R HN 0.511 nan 8.270 nan 0.000 0.463 227 H N -2.802 116.076 119.070 -0.320 0.000 3.233 227 H HA 0.239 4.795 4.556 -0.000 0.000 0.263 227 H C 1.739 176.942 175.328 -0.208 0.000 1.168 227 H CA 0.273 56.090 56.048 -0.386 0.000 1.159 227 H CB 1.197 30.427 29.762 -0.888 0.000 1.593 227 H HN 0.523 nan 8.280 nan 0.000 0.580 228 G N 1.914 110.688 108.800 -0.044 0.000 2.382 228 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.259 228 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.259 228 G C 0.396 175.329 174.900 0.055 0.000 1.009 228 G CA 0.944 46.045 45.100 0.003 0.000 0.625 228 G HN 0.352 nan 8.290 nan 0.000 0.541 229 I N 0.585 121.217 120.570 0.104 0.000 2.676 229 I HA 0.716 4.886 4.170 -0.000 0.000 0.309 229 I C 0.755 177.045 176.117 0.288 0.000 0.990 229 I CA -1.507 59.893 61.300 0.167 0.000 1.168 229 I CB 1.724 39.830 38.000 0.176 0.000 1.343 229 I HN 0.173 nan 8.210 nan 0.000 0.482 230 R N 5.223 125.830 120.500 0.179 0.000 2.357 230 R HA 0.487 4.827 4.340 -0.000 0.000 0.296 230 R C -0.837 175.451 176.300 -0.020 0.000 1.052 230 R CA -0.683 55.490 56.100 0.122 0.000 0.988 230 R CB 0.749 31.069 30.300 0.033 0.000 1.025 230 R HN 0.617 nan 8.270 nan 0.000 0.469 231 L N 4.344 125.429 121.223 -0.230 0.000 2.385 231 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 231 L C 0.647 177.295 176.870 -0.370 0.000 1.106 231 L CA 0.880 55.360 54.840 -0.600 0.000 0.856 231 L CB 0.628 42.159 42.059 -0.879 0.000 1.186 231 L HN 0.877 nan 8.230 nan 0.000 0.453 232 G N 3.201 111.804 108.800 -0.328 0.000 3.107 232 G HA2 0.333 4.293 3.960 -0.000 0.000 0.232 232 G HA3 0.333 4.293 3.960 -0.000 0.000 0.232 232 G C 0.090 174.810 174.900 -0.299 0.000 1.339 232 G CA -0.355 44.532 45.100 -0.355 0.000 1.033 232 G HN 0.486 nan 8.290 nan 0.000 0.567 233 F N -0.600 119.286 119.950 -0.108 0.000 2.220 233 F HA 0.154 4.681 4.527 -0.000 0.000 0.290 233 F C 2.951 178.417 175.800 -0.558 0.000 1.080 233 F CA 0.438 58.267 58.000 -0.285 0.000 1.318 233 F CB -0.321 38.446 39.000 -0.387 0.000 1.063 233 F HN 0.037 nan 8.300 nan 0.000 0.498 234 M N 0.757 120.248 119.600 -0.182 0.000 2.153 234 M HA -0.280 4.200 4.480 -0.000 0.000 0.253 234 M C 2.489 178.742 176.300 -0.079 0.000 1.081 234 M CA 2.211 57.461 55.300 -0.084 0.000 1.076 234 M CB -1.646 30.993 32.600 0.066 0.000 1.350 234 M HN 0.348 nan 8.290 nan 0.000 0.401 235 S N -0.267 115.348 115.700 -0.141 0.000 2.368 235 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 235 S C 1.885 176.362 174.600 -0.206 0.000 1.030 235 S CA 1.125 59.206 58.200 -0.199 0.000 0.999 235 S CB -1.065 61.925 63.200 -0.351 0.000 0.844 235 S HN 0.384 nan 8.310 nan 0.000 0.459 236 F N 1.136 120.967 119.950 -0.199 0.000 2.134 236 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 236 F C 2.445 178.236 175.800 -0.015 0.000 1.097 236 F CA 1.029 58.947 58.000 -0.137 0.000 1.264 236 F CB -0.809 38.089 39.000 -0.170 0.000 1.001 236 F HN 0.127 nan 8.300 nan 0.000 0.479 237 Y N -0.240 120.191 120.300 0.218 0.000 2.114 237 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 237 Y C 2.618 178.570 175.900 0.088 0.000 1.143 237 Y CA 0.508 58.687 58.100 0.131 0.000 1.135 237 Y CB -1.582 36.952 38.460 0.123 0.000 0.980 237 Y HN -0.171 nan 8.280 nan 0.000 0.499 238 V N 0.327 120.379 119.914 0.230 0.000 2.287 238 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 238 V C 2.496 178.630 176.094 0.067 0.000 1.053 238 V CA 1.928 64.311 62.300 0.139 0.000 1.027 238 V CB -0.513 31.368 31.823 0.096 0.000 0.646 238 V HN 0.279 nan 8.190 nan 0.000 0.447 239 K N 0.176 120.596 120.400 0.034 0.000 2.026 239 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 239 K C 2.296 178.888 176.600 -0.013 0.000 1.048 239 K CA 1.715 57.998 56.287 -0.007 0.000 0.929 239 K CB -0.868 31.608 32.500 -0.039 0.000 0.713 239 K HN 0.488 nan 8.250 nan 0.000 0.439 240 A N 0.782 123.621 122.820 0.032 0.000 1.902 240 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 240 A C 2.485 179.999 177.584 -0.117 0.000 1.181 240 A CA 1.621 53.649 52.037 -0.015 0.000 0.623 240 A CB -0.627 18.403 19.000 0.050 0.000 0.818 240 A HN 0.072 nan 8.150 nan 0.000 0.443 241 V N -0.400 119.474 119.914 -0.068 0.000 2.343 241 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 241 V C 2.566 178.516 176.094 -0.241 0.000 1.051 241 V CA 1.935 64.147 62.300 -0.147 0.000 1.036 241 V CB -0.754 31.102 31.823 0.056 0.000 0.654 241 V HN 0.372 nan 8.190 nan 0.000 0.451 242 V N -0.277 119.524 119.914 -0.189 0.000 2.295 242 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 242 V C 2.567 178.428 176.094 -0.389 0.000 1.049 242 V CA 2.248 64.353 62.300 -0.325 0.000 1.024 242 V CB -0.576 31.125 31.823 -0.204 0.000 0.648 242 V HN 0.535 nan 8.190 nan 0.000 0.447 243 E N 0.405 120.458 120.200 -0.246 0.000 2.058 243 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 243 E C 2.199 178.665 176.600 -0.222 0.000 0.997 243 E CA 1.733 58.013 56.400 -0.201 0.000 0.801 243 E CB -0.586 29.035 29.700 -0.131 0.000 0.746 243 E HN 0.541 nan 8.360 nan 0.000 0.450 244 A N 0.113 122.750 122.820 -0.304 0.000 1.933 244 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 244 A C 2.040 179.545 177.584 -0.132 0.000 1.175 244 A CA 1.179 52.990 52.037 -0.377 0.000 0.628 244 A CB -0.569 17.797 19.000 -1.058 0.000 0.814 244 A HN 0.288 nan 8.150 nan 0.000 0.444 245 L N 0.050 121.159 121.223 -0.190 0.000 2.046 245 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 245 L C 2.206 179.023 176.870 -0.089 0.000 1.077 245 L CA 1.894 56.682 54.840 -0.087 0.000 0.747 245 L CB -0.989 40.864 42.059 -0.342 0.000 0.896 245 L HN 0.402 nan 8.230 nan 0.000 0.432 246 K N -0.822 119.427 120.400 -0.251 0.000 2.360 246 K HA -0.106 4.214 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 0.800 57.029 56.287 -0.096 0.000 0.945 246 K CB 0.038 32.467 32.500 -0.119 0.000 0.750 246 K HN 0.378 nan 8.250 nan 0.000 0.464 247 R N -0.827 119.633 120.500 -0.067 0.000 2.282 247 R HA 0.063 4.403 4.340 -0.000 0.000 0.195 247 R C -0.007 176.033 176.300 -0.432 0.000 0.909 247 R CA 0.366 56.324 56.100 -0.236 0.000 1.039 247 R CB 0.479 30.608 30.300 -0.285 0.000 1.015 247 R HN 0.098 nan 8.270 nan 0.000 0.513 248 Y N 1.116 121.456 120.300 0.067 0.000 2.584 248 Y HA 0.259 4.809 4.550 -0.000 0.000 0.358 248 Y C -1.755 174.208 175.900 0.105 0.000 1.028 248 Y CA -2.510 55.653 58.100 0.105 0.000 1.148 248 Y CB 1.182 39.750 38.460 0.180 0.000 1.126 248 Y HN -0.073 nan 8.280 nan 0.000 0.658 249 P HA -0.215 nan 4.420 nan 0.000 0.218 249 P C 0.494 177.910 177.300 0.192 0.000 1.146 249 P CA 1.610 64.854 63.100 0.240 0.000 0.813 249 P CB 0.581 32.448 31.700 0.278 0.000 0.778 250 E N 0.028 120.327 120.200 0.164 0.000 2.110 250 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 250 E C 2.137 178.728 176.600 -0.016 0.000 0.988 250 E CA 0.856 57.270 56.400 0.023 0.000 0.804 250 E CB -1.369 28.376 29.700 0.074 0.000 0.745 250 E HN 0.109 nan 8.360 nan 0.000 0.458 251 V N 1.306 121.234 119.914 0.024 0.000 2.626 251 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 251 V C 1.767 177.861 176.094 -0.000 0.000 1.067 251 V CA 1.765 64.023 62.300 -0.071 0.000 1.081 251 V CB -0.550 31.099 31.823 -0.290 0.000 0.686 251 V HN 0.267 nan 8.190 nan 0.000 0.468 252 N N -0.273 118.466 118.700 0.064 0.000 2.336 252 N HA 0.192 4.932 4.740 -0.000 0.000 0.189 252 N C 0.626 176.242 175.510 0.178 0.000 1.113 252 N CA 0.590 53.722 53.050 0.138 0.000 0.858 252 N CB 0.089 38.703 38.487 0.212 0.000 0.970 252 N HN 0.508 nan 8.380 nan 0.000 0.471 253 A N -0.867 121.955 122.820 0.003 0.000 2.275 253 A HA 0.734 5.054 4.320 -0.000 0.000 0.282 253 A C -0.106 177.435 177.584 -0.072 0.000 1.275 253 A CA -0.274 51.646 52.037 -0.195 0.000 0.842 253 A CB 0.389 19.016 19.000 -0.621 0.000 1.280 253 A HN 0.193 nan 8.150 nan 0.000 0.508 254 S N -1.510 114.095 115.700 -0.160 0.000 2.550 254 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 254 S C -1.155 173.392 174.600 -0.088 0.000 1.145 254 S CA -0.357 57.817 58.200 -0.044 0.000 0.852 254 S CB 1.179 64.426 63.200 0.078 0.000 1.119 254 S HN 0.511 nan 8.310 nan 0.000 0.465 255 I N 2.228 122.771 120.570 -0.045 0.000 2.328 255 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 255 I C -0.940 175.168 176.117 -0.014 0.000 1.012 255 I CA -0.409 60.867 61.300 -0.040 0.000 1.195 255 I CB 1.279 39.260 38.000 -0.032 0.000 1.350 255 I HN 0.468 nan 8.210 nan 0.000 0.464 256 D N 4.910 125.304 120.400 -0.009 0.000 2.427 256 D HA 0.335 4.975 4.640 -0.000 0.000 0.226 256 D C 1.276 177.578 176.300 0.003 0.000 1.076 256 D CA 0.161 54.164 54.000 0.005 0.000 0.849 256 D CB 1.503 42.310 40.800 0.013 0.000 1.052 256 D HN 0.733 nan 8.370 nan 0.000 0.515 257 G N 4.157 112.959 108.800 0.002 0.000 2.493 257 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.258 257 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.258 257 G C 0.901 175.802 174.900 0.001 0.000 1.042 257 G CA 1.405 46.506 45.100 0.002 0.000 0.677 257 G HN 0.665 nan 8.290 nan 0.000 0.605 258 D N -2.381 118.021 120.400 0.003 0.000 3.220 258 D HA 0.356 4.996 4.640 -0.000 0.000 0.445 258 D C 0.231 176.538 176.300 0.011 0.000 0.966 258 D CA 1.247 55.250 54.000 0.005 0.000 0.984 258 D CB -0.272 40.532 40.800 0.006 0.000 1.740 258 D HN 0.762 nan 8.370 nan 0.000 0.291 259 D N -0.303 120.104 120.400 0.011 0.000 2.645 259 D HA 0.660 5.300 4.640 -0.000 0.000 0.228 259 D C -0.808 175.496 176.300 0.007 0.000 1.148 259 D CA -0.517 53.496 54.000 0.021 0.000 0.860 259 D CB 2.300 nan 40.800 nan 0.000 1.548 259 D HN -0.011 nan 8.370 nan 0.000 0.460 260 V N 1.516 121.445 119.914 0.025 0.000 2.326 260 V HA 0.429 4.549 4.120 -0.000 0.000 0.281 260 V C 0.055 176.123 176.094 -0.044 0.000 1.015 260 V CA -0.705 61.564 62.300 -0.053 0.000 0.823 260 V CB 1.117 32.896 31.823 -0.074 0.000 1.009 260 V HN 0.695 nan 8.190 nan 0.000 0.436 261 V N 6.173 126.011 119.914 -0.125 0.000 2.389 261 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 261 V C -0.249 175.632 176.094 -0.355 0.000 1.049 261 V CA -0.589 61.631 62.300 -0.134 0.000 0.932 261 V CB -0.283 31.454 31.823 -0.143 0.000 1.011 261 V HN 0.642 nan 8.190 nan 0.000 0.475 262 Y N 3.175 123.323 120.300 -0.253 0.000 2.316 262 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 262 Y C 0.553 176.223 175.900 -0.383 0.000 1.267 262 Y CA -0.467 57.487 58.100 -0.244 0.000 1.311 262 Y CB 0.783 39.195 38.460 -0.080 0.000 1.267 262 Y HN 0.621 nan 8.280 nan 0.000 0.516 263 H N -1.123 118.010 119.070 0.105 0.000 2.529 263 H HA 0.354 4.910 4.556 -0.000 0.000 0.348 263 H C 0.690 175.989 175.328 -0.048 0.000 1.079 263 H CA 0.017 56.025 56.048 -0.066 0.000 1.198 263 H CB 1.185 30.680 29.762 -0.445 0.000 1.521 263 H HN 0.814 nan 8.280 nan 0.000 0.514 264 N N 2.511 121.310 118.700 0.165 0.000 2.353 264 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 264 N C -0.034 175.371 175.510 -0.176 0.000 1.098 264 N CA 0.444 53.514 53.050 0.033 0.000 0.872 264 N CB -0.033 38.509 38.487 0.091 0.000 0.970 264 N HN 0.457 nan 8.380 nan 0.000 0.467 265 Y N -3.107 117.015 120.300 -0.297 0.000 2.528 265 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 265 Y C -1.170 174.479 175.900 -0.418 0.000 1.093 265 Y CA -3.197 54.648 58.100 -0.427 0.000 1.134 265 Y CB 0.481 38.847 38.460 -0.156 0.000 1.253 265 Y HN -0.086 nan 8.280 nan 0.000 0.478 266 F N 1.979 121.999 119.950 0.117 0.000 2.359 266 F HA 0.389 4.916 4.527 -0.000 0.000 0.370 266 F C -0.909 174.933 175.800 0.070 0.000 1.077 266 F CA -1.436 56.583 58.000 0.031 0.000 1.136 266 F CB 0.504 39.531 39.000 0.046 0.000 1.387 266 F HN 0.439 nan 8.300 nan 0.000 0.468 267 D N 2.173 122.687 120.400 0.190 0.000 2.303 267 D HA 0.493 5.133 4.640 -0.000 0.000 0.236 267 D C -0.610 175.776 176.300 0.143 0.000 1.068 267 D CA -0.108 53.992 54.000 0.168 0.000 0.830 267 D CB 2.546 43.450 40.800 0.173 0.000 1.109 267 D HN 0.074 nan 8.370 nan 0.000 0.496 268 V N 2.162 122.169 119.914 0.155 0.000 2.378 268 V HA 0.272 4.392 4.120 -0.000 0.000 0.288 268 V C 0.310 176.479 176.094 0.124 0.000 1.016 268 V CA -0.806 61.598 62.300 0.174 0.000 0.840 268 V CB 1.598 33.548 31.823 0.211 0.000 0.994 268 V HN 0.436 nan 8.190 nan 0.000 0.431 269 S N 5.879 121.635 115.700 0.094 0.000 2.533 269 S HA 0.402 4.872 4.470 -0.000 0.000 0.282 269 S C -0.148 174.480 174.600 0.047 0.000 1.304 269 S CA -0.058 58.173 58.200 0.052 0.000 1.063 269 S CB 0.330 63.541 63.200 0.017 0.000 0.881 269 S HN 0.754 nan 8.310 nan 0.000 0.493 270 M N 3.877 123.505 119.600 0.047 0.000 2.018 270 M HA 0.442 4.922 4.480 -0.000 0.000 0.311 270 M C -0.353 175.968 176.300 0.034 0.000 0.928 270 M CA -0.702 54.626 55.300 0.048 0.000 0.911 270 M CB 0.803 33.442 32.600 0.066 0.000 1.447 270 M HN 0.704 nan 8.290 nan 0.000 0.407 271 A N 4.290 127.122 122.820 0.019 0.000 2.515 271 A HA 0.414 4.734 4.320 -0.000 0.000 0.263 271 A C -0.620 176.987 177.584 0.039 0.000 1.096 271 A CA -0.039 52.012 52.037 0.024 0.000 0.769 271 A CB 0.087 19.096 19.000 0.014 0.000 1.040 271 A HN 0.705 nan 8.150 nan 0.000 0.505 272 V N 3.319 123.262 119.914 0.048 0.000 2.823 272 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 272 V C 0.140 176.278 176.094 0.074 0.000 1.072 272 V CA -0.116 62.218 62.300 0.056 0.000 0.937 272 V CB 2.592 34.443 31.823 0.047 0.000 1.013 272 V HN 1.143 nan 8.190 nan 0.000 0.430 273 S N 3.968 119.728 115.700 0.100 0.000 2.457 273 S HA 0.836 5.306 4.470 -0.000 0.000 0.289 273 S C -0.059 174.590 174.600 0.081 0.000 1.163 273 S CA 0.103 58.373 58.200 0.116 0.000 1.078 273 S CB 1.162 64.490 63.200 0.212 0.000 0.987 273 S HN 1.377 nan 8.310 nan 0.000 0.482 274 T N 1.432 116.021 114.554 0.059 0.000 2.932 274 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 274 T C -2.065 172.655 174.700 0.034 0.000 1.039 274 T CA -2.694 59.432 62.100 0.042 0.000 1.024 274 T CB 0.465 69.353 68.868 0.032 0.000 1.090 274 T HN 0.265 nan 8.240 nan 0.000 0.496 275 P HA 0.054 nan 4.420 nan 0.000 0.223 275 P C 1.332 178.638 177.300 0.009 0.000 1.144 275 P CA 1.023 64.133 63.100 0.018 0.000 0.783 275 P CB 0.213 31.923 31.700 0.017 0.000 0.771 276 R N -0.271 120.235 120.500 0.011 0.000 2.466 276 R HA 0.565 4.905 4.340 -0.000 0.000 0.279 276 R C 1.003 177.305 176.300 0.004 0.000 0.976 276 R CA 0.563 56.666 56.100 0.006 0.000 1.081 276 R CB -1.030 29.275 30.300 0.008 0.000 1.215 276 R HN 0.340 nan 8.270 nan 0.000 0.546 277 G N -0.747 108.056 108.800 0.005 0.000 2.422 277 G HA2 0.068 4.028 3.960 -0.000 0.000 0.607 277 G HA3 0.068 4.028 3.960 -0.000 0.000 0.607 277 G C -1.068 173.844 174.900 0.021 0.000 1.270 277 G CA -0.437 44.665 45.100 0.003 0.000 0.992 277 G HN 0.433 nan 8.290 nan 0.000 0.499 278 L N 0.030 121.268 121.223 0.024 0.000 2.436 278 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 278 L C 0.986 177.874 176.870 0.030 0.000 1.168 278 L CA 0.055 54.921 54.840 0.043 0.000 0.815 278 L CB 1.493 43.582 42.059 0.050 0.000 1.109 278 L HN 1.245 nan 8.230 nan 0.000 0.462 279 V N -1.672 118.263 119.914 0.034 0.000 2.962 279 V HA 0.646 4.766 4.120 -0.000 0.000 0.313 279 V C -0.193 175.917 176.094 0.026 0.000 1.099 279 V CA -0.645 61.670 62.300 0.026 0.000 0.971 279 V CB 1.706 33.545 31.823 0.027 0.000 1.028 279 V HN 0.727 nan 8.190 nan 0.000 0.430 280 T N 0.600 115.167 114.554 0.021 0.000 3.383 280 T HA 0.434 4.784 4.350 -0.000 0.000 0.324 280 T C -2.653 172.063 174.700 0.027 0.000 1.822 280 T CA -1.332 60.780 62.100 0.020 0.000 1.424 280 T CB -0.127 68.747 68.868 0.010 0.000 1.093 280 T HN 0.593 nan 8.240 nan 0.000 0.748 281 P HA 0.166 nan 4.420 nan 0.000 0.264 281 P C -0.226 177.101 177.300 0.044 0.000 1.193 281 P CA -0.245 62.877 63.100 0.037 0.000 0.763 281 P CB 0.587 32.310 31.700 0.038 0.000 0.810 282 V N 5.493 125.435 119.914 0.047 0.000 2.465 282 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 282 V C 0.502 176.636 176.094 0.066 0.000 1.045 282 V CA -0.398 61.938 62.300 0.059 0.000 0.938 282 V CB 0.842 32.702 31.823 0.061 0.000 0.986 282 V HN 0.377 nan 8.190 nan 0.000 0.467 283 L N 6.302 127.573 121.223 0.080 0.000 2.257 283 L HA 0.506 4.846 4.340 -0.000 0.000 0.290 283 L C 0.425 177.355 176.870 0.100 0.000 1.044 283 L CA -0.271 54.618 54.840 0.083 0.000 0.810 283 L CB 0.812 42.924 42.059 0.088 0.000 1.193 283 L HN 0.596 nan 8.230 nan 0.000 0.425 284 R N 3.107 123.661 120.500 0.090 0.000 2.404 284 R HA 0.199 4.539 4.340 -0.000 0.000 0.291 284 R C -0.322 176.044 176.300 0.111 0.000 1.025 284 R CA -0.763 55.400 56.100 0.106 0.000 0.991 284 R CB 0.820 31.169 30.300 0.080 0.000 1.053 284 R HN 0.582 nan 8.270 nan 0.000 0.479 285 D N 1.202 121.688 120.400 0.144 0.000 2.701 285 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 285 D C 1.225 177.614 176.300 0.148 0.000 1.155 285 D CA 1.027 55.113 54.000 0.144 0.000 0.649 285 D CB -1.147 39.706 40.800 0.090 0.000 1.050 285 D HN 0.479 nan 8.370 nan 0.000 0.425 286 V N -1.548 118.466 119.914 0.166 0.000 2.828 286 V HA -0.283 3.837 4.120 -0.000 0.000 0.260 286 V C 2.128 178.301 176.094 0.132 0.000 1.101 286 V CA 2.096 64.474 62.300 0.130 0.000 1.123 286 V CB -0.366 31.528 31.823 0.118 0.000 0.704 286 V HN 0.323 nan 8.190 nan 0.000 0.493 287 D N 1.808 122.336 120.400 0.213 0.000 2.269 287 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 287 D C 1.885 178.267 176.300 0.137 0.000 0.963 287 D CA 1.671 55.801 54.000 0.217 0.000 0.864 287 D CB -0.343 40.738 40.800 0.468 0.000 0.936 287 D HN 0.676 nan 8.370 nan 0.000 0.505 288 T N -1.890 112.733 114.554 0.115 0.000 3.044 288 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 288 T C 0.832 175.565 174.700 0.055 0.000 1.081 288 T CA -0.473 61.672 62.100 0.076 0.000 1.040 288 T CB -0.007 68.900 68.868 0.065 0.000 0.962 288 T HN -0.111 nan 8.240 nan 0.000 0.506 289 L N 2.185 123.441 121.223 0.055 0.000 2.350 289 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 289 L C 1.047 177.928 176.870 0.019 0.000 1.099 289 L CA -0.172 54.690 54.840 0.037 0.000 0.808 289 L CB 0.716 42.798 42.059 0.039 0.000 1.149 289 L HN 0.310 nan 8.230 nan 0.000 0.442 290 G N 1.635 110.441 108.800 0.010 0.000 2.522 290 G HA2 0.387 4.347 3.960 -0.000 0.000 0.304 290 G HA3 0.387 4.347 3.960 -0.000 0.000 0.304 290 G C 0.922 175.804 174.900 -0.029 0.000 1.210 290 G CA -0.641 44.454 45.100 -0.009 0.000 0.960 290 G HN 0.463 nan 8.290 nan 0.000 0.497 291 M N 0.658 120.221 119.600 -0.060 0.000 2.226 291 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 291 M C 2.934 179.244 176.300 0.016 0.000 1.070 291 M CA 2.228 57.471 55.300 -0.096 0.000 1.087 291 M CB -1.873 30.655 32.600 -0.121 0.000 1.278 291 M HN 0.624 nan 8.290 nan 0.000 0.426 292 A N 0.279 123.164 122.820 0.109 0.000 1.917 292 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 292 A C 1.919 179.546 177.584 0.071 0.000 1.182 292 A CA 2.159 54.285 52.037 0.148 0.000 0.633 292 A CB -0.923 18.021 19.000 -0.093 0.000 0.819 292 A HN 0.556 nan 8.150 nan 0.000 0.448 293 D N -0.029 120.392 120.400 0.034 0.000 2.104 293 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 293 D C 1.905 178.222 176.300 0.028 0.000 0.994 293 D CA 1.596 55.614 54.000 0.031 0.000 0.830 293 D CB -0.330 40.485 40.800 0.026 0.000 0.959 293 D HN 0.566 nan 8.370 nan 0.000 0.452 294 I N 1.257 121.836 120.570 0.014 0.000 2.252 294 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 294 I C 2.395 178.517 176.117 0.008 0.000 1.102 294 I CA 0.866 62.171 61.300 0.008 0.000 1.385 294 I CB -0.144 37.844 38.000 -0.020 0.000 1.064 294 I HN -0.136 nan 8.210 nan 0.000 0.414 295 E N 1.243 121.446 120.200 0.005 0.000 2.110 295 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 295 E C 2.128 178.750 176.600 0.037 0.000 0.988 295 E CA 1.183 57.590 56.400 0.012 0.000 0.804 295 E CB -0.102 29.619 29.700 0.035 0.000 0.745 295 E HN 0.516 nan 8.360 nan 0.000 0.458 296 K N 0.661 121.090 120.400 0.048 0.000 2.007 296 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 296 K C 2.255 178.876 176.600 0.035 0.000 1.047 296 K CA 0.813 57.126 56.287 0.044 0.000 0.937 296 K CB -0.063 32.463 32.500 0.043 0.000 0.718 296 K HN -0.042 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 -0.107 4.213 4.320 -0.000 0.000 0.208 297 K C 2.127 178.748 176.600 0.035 0.000 1.048 297 K CA 1.222 57.529 56.287 0.034 0.000 0.928 297 K CB -0.168 32.354 32.500 0.037 0.000 0.713 297 K HN 0.109 nan 8.250 nan 0.000 0.442 298 I N 1.011 121.601 120.570 0.035 0.000 2.208 298 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 298 I C 2.473 178.611 176.117 0.034 0.000 1.097 298 I CA 1.233 62.555 61.300 0.036 0.000 1.363 298 I CB -0.177 37.843 38.000 0.034 0.000 1.051 298 I HN 0.134 nan 8.210 nan 0.000 0.413 299 K N 1.252 121.670 120.400 0.031 0.000 1.991 299 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 299 K C 2.071 178.689 176.600 0.030 0.000 1.049 299 K CA 1.851 58.156 56.287 0.030 0.000 0.932 299 K CB -0.252 32.266 32.500 0.030 0.000 0.717 299 K HN 0.217 nan 8.250 nan 0.000 0.441 300 E N 0.303 120.521 120.200 0.029 0.000 2.068 300 E HA -0.265 4.085 4.350 -0.000 0.000 0.207 300 E C 1.970 178.587 176.600 0.028 0.000 1.032 300 E CA 2.086 58.503 56.400 0.028 0.000 0.839 300 E CB -0.207 29.510 29.700 0.028 0.000 0.758 300 E HN 0.365 nan 8.360 nan 0.000 0.457 301 L N 0.106 121.348 121.223 0.031 0.000 2.083 301 L HA -0.172 4.168 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 0.975 55.834 54.840 0.032 0.000 0.752 301 L CB -0.562 41.519 42.059 0.036 0.000 0.899 301 L HN 0.222 nan 8.230 nan 0.000 0.433 302 A N -0.168 122.672 122.820 0.033 0.000 1.908 302 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 302 A C 2.375 179.978 177.584 0.032 0.000 1.181 302 A CA 1.903 53.960 52.037 0.034 0.000 0.627 302 A CB -0.820 18.200 19.000 0.033 0.000 0.818 302 A HN 0.183 nan 8.150 nan 0.000 0.445 303 V N 0.095 120.026 119.914 0.029 0.000 2.307 303 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 303 V C 2.423 178.532 176.094 0.025 0.000 1.045 303 V CA 2.287 64.603 62.300 0.026 0.000 1.024 303 V CB -0.635 31.202 31.823 0.024 0.000 0.651 303 V HN 0.547 nan 8.190 nan 0.000 0.449 304 K N 0.142 120.557 120.400 0.025 0.000 2.152 304 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 304 K C 2.144 178.758 176.600 0.024 0.000 1.048 304 K CA 1.455 57.756 56.287 0.023 0.000 0.933 304 K CB -0.561 31.953 32.500 0.023 0.000 0.721 304 K HN 0.580 nan 8.250 nan 0.000 0.447 305 G N 0.924 109.740 108.800 0.028 0.000 2.403 305 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 305 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 305 G C 1.812 176.730 174.900 0.029 0.000 1.154 305 G CA 0.972 46.090 45.100 0.030 0.000 0.784 305 G HN 0.367 nan 8.290 nan 0.000 0.538 306 R N 0.961 121.479 120.500 0.030 0.000 2.075 306 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 306 R C 1.958 178.272 176.300 0.024 0.000 1.126 306 R CA 1.973 58.091 56.100 0.029 0.000 0.963 306 R CB -1.046 29.271 30.300 0.029 0.000 0.858 306 R HN 0.356 nan 8.270 nan 0.000 0.435 307 D N -1.056 119.357 120.400 0.022 0.000 2.340 307 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 307 D C 1.075 177.385 176.300 0.017 0.000 1.039 307 D CA 0.780 54.791 54.000 0.018 0.000 0.866 307 D CB 0.210 41.020 40.800 0.017 0.000 0.913 307 D HN 0.615 nan 8.370 nan 0.000 0.523 308 G N 1.639 110.451 108.800 0.018 0.000 2.179 308 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 308 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 308 G C 0.823 175.732 174.900 0.016 0.000 1.010 308 G CA 0.321 45.431 45.100 0.017 0.000 0.736 308 G HN 0.382 nan 8.290 nan 0.000 0.513 309 K N -1.039 119.372 120.400 0.017 0.000 2.410 309 K HA 0.321 4.641 4.320 -0.000 0.000 0.200 309 K C 0.560 177.170 176.600 0.017 0.000 1.023 309 K CA -0.542 55.754 56.287 0.016 0.000 1.149 309 K CB 0.528 33.038 32.500 0.016 0.000 0.859 309 K HN 0.246 nan 8.250 nan 0.000 0.514 310 L N 2.837 124.071 121.223 0.019 0.000 2.369 310 L HA 0.030 4.370 4.340 -0.000 0.000 0.279 310 L C 0.658 177.539 176.870 0.018 0.000 1.108 310 L CA 0.407 55.258 54.840 0.020 0.000 0.852 310 L CB 0.318 42.390 42.059 0.022 0.000 1.169 310 L HN 0.181 nan 8.230 nan 0.000 0.452 311 T N 0.779 115.344 114.554 0.018 0.000 2.868 311 T HA 0.124 4.474 4.350 -0.000 0.000 0.292 311 T C 1.287 175.998 174.700 0.017 0.000 1.028 311 T CA -0.126 61.983 62.100 0.016 0.000 1.059 311 T CB 1.053 69.930 68.868 0.015 0.000 0.991 311 T HN 0.350 nan 8.240 nan 0.000 0.531 312 V N 1.082 121.005 119.914 0.015 0.000 2.594 312 V HA -0.064 4.055 4.120 -0.000 0.000 0.253 312 V C 2.613 178.717 176.094 0.018 0.000 1.069 312 V CA 2.582 64.891 62.300 0.016 0.000 1.082 312 V CB -0.940 30.891 31.823 0.014 0.000 0.680 312 V HN 1.057 nan 8.190 nan 0.000 0.469 313 E N 0.552 120.762 120.200 0.017 0.000 2.077 313 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 313 E C 1.817 178.430 176.600 0.023 0.000 0.989 313 E CA 2.074 58.484 56.400 0.018 0.000 0.800 313 E CB -0.421 29.288 29.700 0.015 0.000 0.746 313 E HN 0.680 nan 8.360 nan 0.000 0.452 314 D N -0.227 120.187 120.400 0.023 0.000 2.219 314 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 314 D C 1.338 177.656 176.300 0.030 0.000 0.970 314 D CA 0.728 54.745 54.000 0.028 0.000 0.851 314 D CB 0.078 40.894 40.800 0.027 0.000 0.943 314 D HN 0.302 nan 8.370 nan 0.000 0.488 315 L N 0.881 122.119 121.223 0.026 0.000 2.628 315 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 315 L C 0.446 177.332 176.870 0.026 0.000 1.137 315 L CA 0.232 55.087 54.840 0.025 0.000 0.909 315 L CB -0.250 41.822 42.059 0.021 0.000 1.137 315 L HN -0.032 nan 8.230 nan 0.000 0.470 316 T N -1.840 112.731 114.554 0.029 0.000 2.770 316 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 316 T C 0.243 174.968 174.700 0.041 0.000 0.988 316 T CA -0.098 62.021 62.100 0.032 0.000 0.957 316 T CB 2.427 71.312 68.868 0.028 0.000 0.930 316 T HN 0.358 nan 8.240 nan 0.000 0.443 317 G N 1.091 109.917 108.800 0.044 0.000 2.362 317 G HA2 0.489 4.449 3.960 -0.000 0.000 0.517 317 G HA3 0.489 4.449 3.960 -0.000 0.000 0.517 317 G C -0.054 174.872 174.900 0.042 0.000 1.256 317 G CA -0.187 44.947 45.100 0.056 0.000 1.027 317 G HN 2.516 nan 8.290 nan 0.000 0.491 318 G N -1.517 107.306 108.800 0.039 0.000 3.067 318 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 318 G HA3 0.222 4.182 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 1.492 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 0.389 5.129 4.740 -0.000 0.000 0.178 319 N C 0.271 175.880 175.510 0.164 0.000 1.076 319 N CA 0.240 53.259 53.050 -0.050 0.000 0.889 319 N CB 0.648 39.045 38.487 -0.149 0.000 1.040 319 N HN 0.447 nan 8.380 nan 0.000 0.463 320 F N 0.151 120.093 119.950 -0.013 0.000 2.664 320 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 320 F C -1.347 174.462 175.800 0.015 0.000 1.108 320 F CA -0.584 57.419 58.000 0.004 0.000 0.957 320 F CB 2.051 41.075 39.000 0.040 0.000 1.365 320 F HN -0.366 nan 8.300 nan 0.000 0.475 321 T N 3.665 117.883 114.554 -0.559 0.000 2.952 321 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 321 T C -1.079 173.388 174.700 -0.388 0.000 1.064 321 T CA -0.402 61.504 62.100 -0.323 0.000 1.008 321 T CB 1.408 70.126 68.868 -0.251 0.000 1.078 321 T HN 0.382 nan 8.240 nan 0.000 0.459 322 I N 2.535 123.044 120.570 -0.101 0.000 2.355 322 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 322 I C 0.162 176.254 176.117 -0.042 0.000 0.999 322 I CA -0.588 60.693 61.300 -0.031 0.000 1.163 322 I CB 1.832 39.899 38.000 0.111 0.000 1.316 322 I HN 0.476 nan 8.210 nan 0.000 0.454 323 T N 5.118 119.625 114.554 -0.080 0.000 2.829 323 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 323 T C -0.766 173.869 174.700 -0.108 0.000 0.999 323 T CA -0.630 61.428 62.100 -0.069 0.000 0.983 323 T CB 1.051 69.877 68.868 -0.070 0.000 0.968 323 T HN 0.519 nan 8.240 nan 0.000 0.446 324 N N 2.953 121.594 118.700 -0.098 0.000 2.483 324 N HA 0.400 5.139 4.740 -0.000 0.000 0.267 324 N C 0.675 176.052 175.510 -0.223 0.000 0.998 324 N CA -0.364 52.589 53.050 -0.162 0.000 0.918 324 N CB 1.531 39.959 38.487 -0.097 0.000 1.215 324 N HN 0.834 nan 8.380 nan 0.000 0.500 325 G N 1.250 109.915 108.800 -0.226 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 0.282 45.317 45.100 -0.108 0.000 0.759 325 G HN 0.596 nan 8.290 nan 0.000 0.550 326 G N 1.304 109.996 108.800 -0.180 0.000 2.432 326 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 326 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 326 G C 1.918 176.729 174.900 -0.148 0.000 1.135 326 G CA 1.760 46.805 45.100 -0.092 0.000 0.767 326 G HN 0.680 nan 8.290 nan 0.000 0.550 327 V N -2.212 117.495 119.914 -0.345 0.000 2.688 327 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 327 V C 2.175 178.087 176.094 -0.303 0.000 1.084 327 V CA 1.376 63.440 62.300 -0.392 0.000 1.103 327 V CB -0.842 30.613 31.823 -0.613 0.000 0.688 327 V HN 0.196 nan 8.190 nan 0.000 0.480 328 F N 1.739 121.703 119.950 0.024 0.000 2.749 328 F HA 0.643 5.170 4.527 -0.000 0.000 0.300 328 F C 2.028 177.846 175.800 0.029 0.000 1.103 328 F CA -0.245 57.769 58.000 0.023 0.000 1.342 328 F CB -0.371 38.640 39.000 0.017 0.000 1.098 328 F HN 0.381 nan 8.300 nan 0.000 0.586 329 G N 0.071 108.958 108.800 0.146 0.000 2.141 329 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 329 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 329 G C 0.404 175.381 174.900 0.127 0.000 0.984 329 G CA 0.202 45.370 45.100 0.113 0.000 0.660 329 G HN 0.381 nan 8.290 nan 0.000 0.525 330 S N -0.269 115.531 115.700 0.168 0.000 2.516 330 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 330 S C 1.574 176.308 174.600 0.223 0.000 1.286 330 S CA 0.277 58.597 58.200 0.201 0.000 1.066 330 S CB 0.842 64.196 63.200 0.256 0.000 0.884 330 S HN 0.911 nan 8.310 nan 0.000 0.491 331 L N 5.730 127.045 121.223 0.153 0.000 2.049 331 L HA 0.480 4.820 4.340 -0.000 0.000 0.203 331 L C 0.625 177.498 176.870 0.005 0.000 1.074 331 L CA 1.359 56.267 54.840 0.114 0.000 0.749 331 L CB -0.101 41.994 42.059 0.060 0.000 0.907 331 L HN 0.837 nan 8.230 nan 0.000 0.439 332 M N -1.313 118.214 119.600 -0.121 0.000 2.490 332 M HA 0.478 4.958 4.480 -0.000 0.000 0.286 332 M C -1.545 174.699 176.300 -0.094 0.000 1.185 332 M CA -0.131 54.883 55.300 -0.477 0.000 0.912 332 M CB 1.850 34.086 32.600 -0.606 0.000 1.744 332 M HN 0.137 nan 8.290 nan 0.000 0.494 333 S N 0.555 116.335 115.700 0.133 0.000 2.661 333 S HA 0.719 5.189 4.470 -0.000 0.000 0.268 333 S C -0.989 173.813 174.600 0.337 0.000 1.162 333 S CA -0.372 57.982 58.200 0.257 0.000 0.817 333 S CB 1.706 65.078 63.200 0.286 0.000 1.141 333 S HN 0.856 nan 8.310 nan 0.000 0.477 334 T N -0.285 114.394 114.554 0.208 0.000 2.947 334 T HA 0.683 5.033 4.350 -0.000 0.000 0.337 334 T C -2.941 171.792 174.700 0.056 0.000 1.139 334 T CA -1.487 60.690 62.100 0.129 0.000 0.992 334 T CB 0.159 69.083 68.868 0.093 0.000 1.043 334 T HN 0.411 nan 8.240 nan 0.000 0.498 335 P HA 0.354 nan 4.420 nan 0.000 0.271 335 P C -0.441 176.833 177.300 -0.044 0.000 1.218 335 P CA -0.709 62.383 63.100 -0.012 0.000 0.780 335 P CB 0.659 32.336 31.700 -0.039 0.000 0.901 336 I N 2.400 122.942 120.570 -0.047 0.000 2.412 336 I HA 0.307 4.477 4.170 -0.000 0.000 0.296 336 I C -0.037 176.037 176.117 -0.072 0.000 0.987 336 I CA -1.149 60.117 61.300 -0.056 0.000 1.180 336 I CB 0.755 38.730 38.000 -0.041 0.000 1.340 336 I HN 0.212 nan 8.210 nan 0.000 0.455 337 I N 5.611 126.134 120.570 -0.077 0.000 2.752 337 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 337 I C 0.889 176.968 176.117 -0.064 0.000 1.188 337 I CA 0.325 61.577 61.300 -0.081 0.000 1.427 337 I CB 0.287 38.245 38.000 -0.069 0.000 1.365 337 I HN 0.785 nan 8.210 nan 0.000 0.585 338 N N 7.715 126.374 118.700 -0.068 0.000 2.589 338 N HA 0.448 5.188 4.740 -0.000 0.000 0.232 338 N C -2.642 172.851 175.510 -0.030 0.000 1.015 338 N CA -1.650 51.372 53.050 -0.046 0.000 0.931 338 N CB 0.304 38.760 38.487 -0.051 0.000 1.150 338 N HN 0.280 nan 8.380 nan 0.000 0.512 339 P HA 0.137 nan 4.420 nan 0.000 0.267 339 P C -1.675 175.628 177.300 0.005 0.000 1.200 339 P CA -0.569 62.527 63.100 -0.006 0.000 0.772 339 P CB 0.676 32.372 31.700 -0.007 0.000 0.855 340 P HA 0.093 nan 4.420 nan 0.000 0.249 340 P C -0.273 177.045 177.300 0.030 0.000 1.544 340 P CA 0.145 63.260 63.100 0.024 0.000 0.932 340 P CB 0.442 32.165 31.700 0.039 0.000 1.524 341 Q N -0.337 119.474 119.800 0.019 0.000 2.417 341 Q HA 0.191 4.531 4.340 -0.000 0.000 0.241 341 Q C 1.024 177.033 176.000 0.015 0.000 1.008 341 Q CA 0.033 55.851 55.803 0.026 0.000 0.901 341 Q CB 0.727 29.464 28.738 -0.001 0.000 1.259 341 Q HN 0.028 nan 8.270 nan 0.000 0.489 342 S N -0.383 115.338 115.700 0.035 0.000 2.475 342 S HA 0.216 4.686 4.470 -0.000 0.000 0.224 342 S C 0.049 174.667 174.600 0.029 0.000 1.042 342 S CA 0.376 58.592 58.200 0.027 0.000 0.935 342 S CB 0.568 63.783 63.200 0.025 0.000 0.801 342 S HN 0.661 nan 8.310 nan 0.000 0.509 343 A N 0.482 123.321 122.820 0.031 0.000 2.564 343 A HA 0.867 5.187 4.320 -0.000 0.000 0.288 343 A C -1.511 175.918 177.584 -0.258 0.000 1.164 343 A CA -0.622 51.408 52.037 -0.011 0.000 0.712 343 A CB 1.228 20.267 19.000 0.065 0.000 1.303 343 A HN 0.305 nan 8.150 nan 0.000 0.418 344 I N 0.126 120.497 120.570 -0.333 0.000 2.680 344 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 344 I C -2.189 173.722 176.117 -0.342 0.000 1.244 344 I CA -0.796 60.168 61.300 -0.561 0.000 1.042 344 I CB 1.730 39.533 38.000 -0.327 0.000 1.277 344 I HN 0.697 nan 8.210 nan 0.000 0.423 345 L N 7.437 128.433 121.223 -0.379 0.000 2.295 345 L HA 0.841 5.181 4.340 -0.000 0.000 0.285 345 L C -0.172 176.657 176.870 -0.069 0.000 1.035 345 L CA 0.078 54.898 54.840 -0.035 0.000 0.806 345 L CB 1.484 43.686 42.059 0.238 0.000 1.214 345 L HN 0.647 nan 8.230 nan 0.000 0.426 346 G N 6.094 114.882 108.800 -0.020 0.000 2.502 346 G HA2 0.496 4.455 3.960 -0.000 0.000 0.311 346 G HA3 0.496 4.455 3.960 -0.000 0.000 0.311 346 G C -0.388 174.413 174.900 -0.167 0.000 1.270 346 G CA -0.687 44.350 45.100 -0.105 0.000 0.948 346 G HN 0.434 nan 8.290 nan 0.000 0.487 347 M N 1.538 120.965 119.600 -0.288 0.000 2.247 347 M HA 0.450 4.930 4.480 -0.000 0.000 0.326 347 M C -0.078 175.950 176.300 -0.453 0.000 1.134 347 M CA -0.101 55.030 55.300 -0.282 0.000 1.136 347 M CB 1.136 33.545 32.600 -0.319 0.000 1.454 347 M HN 0.632 nan 8.290 nan 0.000 0.467 348 H N -1.093 117.937 119.070 -0.066 0.000 2.959 348 H HA 0.662 5.218 4.556 -0.000 0.000 0.296 348 H C -0.520 174.782 175.328 -0.044 0.000 1.421 348 H CA -0.765 55.275 56.048 -0.014 0.000 1.206 348 H CB 0.826 30.625 29.762 0.061 0.000 1.891 348 H HN 0.790 nan 8.280 nan 0.000 0.573 349 A N 0.968 123.869 122.820 0.135 0.000 2.498 349 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 349 A C -0.159 177.421 177.584 -0.007 0.000 1.068 349 A CA 0.015 52.077 52.037 0.042 0.000 0.766 349 A CB -0.507 18.528 19.000 0.058 0.000 1.003 349 A HN 0.518 nan 8.150 nan 0.000 0.497 350 I N 3.130 123.666 120.570 -0.057 0.000 2.291 350 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 350 I C 0.279 176.356 176.117 -0.067 0.000 1.064 350 I CA 0.065 61.305 61.300 -0.099 0.000 1.269 350 I CB 0.533 38.441 38.000 -0.153 0.000 1.418 350 I HN 0.571 nan 8.210 nan 0.000 0.485 351 K N 4.476 124.830 120.400 -0.077 0.000 2.259 351 K HA 0.390 4.710 4.320 -0.000 0.000 0.249 351 K C -1.112 175.447 176.600 -0.069 0.000 0.942 351 K CA -1.045 55.209 56.287 -0.055 0.000 0.816 351 K CB 1.999 34.475 32.500 -0.040 0.000 1.155 351 K HN 0.337 nan 8.250 nan 0.000 0.428 352 D N 1.640 122.012 120.400 -0.046 0.000 2.351 352 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 352 D C -0.367 175.903 176.300 -0.049 0.000 1.137 352 D CA 0.300 54.273 54.000 -0.045 0.000 0.879 352 D CB 0.678 41.461 40.800 -0.028 0.000 1.181 352 D HN 0.183 nan 8.370 nan 0.000 0.448 353 R N 2.251 122.715 120.500 -0.060 0.000 2.621 353 R HA 0.445 4.784 4.340 -0.000 0.000 0.284 353 R C -2.753 173.519 176.300 -0.047 0.000 0.998 353 R CA -1.918 54.148 56.100 -0.058 0.000 0.895 353 R CB 1.933 32.178 30.300 -0.092 0.000 1.195 353 R HN 0.170 nan 8.270 nan 0.000 0.450 354 P HA 0.177 nan 4.420 nan 0.000 0.276 354 P C -0.827 176.456 177.300 -0.029 0.000 1.243 354 P CA 0.246 63.330 63.100 -0.027 0.000 0.768 354 P CB 0.834 32.523 31.700 -0.019 0.000 0.856 355 M N 1.810 121.393 119.600 -0.030 0.000 2.658 355 M HA 0.611 5.091 4.480 -0.000 0.000 0.295 355 M C -0.515 175.772 176.300 -0.022 0.000 1.248 355 M CA -1.054 54.228 55.300 -0.030 0.000 0.843 355 M CB 2.573 35.149 32.600 -0.040 0.000 1.749 355 M HN 0.166 nan 8.290 nan 0.000 0.464 356 A N 1.930 124.739 122.820 -0.019 0.000 2.294 356 A HA 0.613 4.933 4.320 -0.000 0.000 0.316 356 A C -0.761 176.814 177.584 -0.015 0.000 1.359 356 A CA -0.483 51.545 52.037 -0.015 0.000 0.956 356 A CB 0.025 19.018 19.000 -0.011 0.000 1.155 356 A HN 0.521 nan 8.150 nan 0.000 0.544 357 V N 3.507 123.412 119.914 -0.015 0.000 2.407 357 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 357 V C 0.213 176.301 176.094 -0.011 0.000 1.018 357 V CA -0.583 61.708 62.300 -0.015 0.000 0.842 357 V CB 0.646 32.459 31.823 -0.017 0.000 0.996 357 V HN 1.083 nan 8.190 nan 0.000 0.426 358 N N 4.024 122.719 118.700 -0.010 0.000 2.738 358 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 358 N C 1.089 176.595 175.510 -0.007 0.000 1.047 358 N CA 0.662 53.708 53.050 -0.008 0.000 0.707 358 N CB -0.722 37.760 38.487 -0.008 0.000 0.937 358 N HN 1.391 nan 8.380 nan 0.000 0.545 359 G N -0.773 108.024 108.800 -0.007 0.000 2.212 359 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 359 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 359 G C -0.050 174.847 174.900 -0.006 0.000 1.002 359 G CA 1.104 46.201 45.100 -0.006 0.000 0.729 359 G HN 0.625 nan 8.290 nan 0.000 0.517 360 Q N -1.257 118.538 119.800 -0.008 0.000 2.375 360 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 360 Q C -0.442 175.552 176.000 -0.010 0.000 1.074 360 Q CA -0.834 54.964 55.803 -0.008 0.000 0.808 360 Q CB 2.677 31.410 28.738 -0.008 0.000 1.327 360 Q HN 0.549 nan 8.270 nan 0.000 0.441 361 V N 4.169 124.077 119.914 -0.010 0.000 2.364 361 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 361 V C -1.205 174.881 176.094 -0.013 0.000 1.036 361 V CA 0.105 62.398 62.300 -0.012 0.000 0.880 361 V CB 0.880 32.696 31.823 -0.011 0.000 0.991 361 V HN 0.845 nan 8.190 nan 0.000 0.460 362 E N 6.541 126.731 120.200 -0.017 0.000 2.248 362 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 362 E C -1.007 175.579 176.600 -0.023 0.000 0.877 362 E CA -1.051 55.339 56.400 -0.018 0.000 0.759 362 E CB 2.245 31.934 29.700 -0.017 0.000 1.182 362 E HN 0.612 nan 8.360 nan 0.000 0.418 363 I N 3.656 124.213 120.570 -0.022 0.000 2.517 363 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 363 I C -0.252 175.846 176.117 -0.032 0.000 1.106 363 I CA -0.006 61.278 61.300 -0.027 0.000 1.402 363 I CB 0.066 38.053 38.000 -0.022 0.000 1.399 363 I HN 0.391 nan 8.210 nan 0.000 0.535 364 L N 8.435 129.632 121.223 -0.044 0.000 2.371 364 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 364 L C -2.391 174.440 176.870 -0.065 0.000 1.006 364 L CA -1.900 52.909 54.840 -0.051 0.000 0.818 364 L CB 2.573 44.598 42.059 -0.056 0.000 1.354 364 L HN 0.361 nan 8.230 nan 0.000 0.415 365 P HA 0.124 nan 4.420 nan 0.000 0.260 365 P C -0.887 176.343 177.300 -0.115 0.000 1.651 365 P CA -0.181 62.871 63.100 -0.080 0.000 1.139 365 P CB 0.441 32.103 31.700 -0.063 0.000 1.756 366 M N 3.556 123.070 119.600 -0.143 0.000 2.288 366 M HA 0.503 4.982 4.480 -0.000 0.000 0.334 366 M C 0.346 176.501 176.300 -0.242 0.000 1.150 366 M CA -0.476 54.702 55.300 -0.204 0.000 1.118 366 M CB 1.170 33.615 32.600 -0.259 0.000 1.501 366 M HN 0.335 nan 8.290 nan 0.000 0.462 367 M N 1.656 121.096 119.600 -0.266 0.000 2.378 367 M HA 0.441 4.921 4.480 -0.000 0.000 0.289 367 M C -2.124 174.042 176.300 -0.222 0.000 1.136 367 M CA -0.565 54.606 55.300 -0.215 0.000 0.917 367 M CB 2.265 34.786 32.600 -0.131 0.000 1.669 367 M HN 0.483 nan 8.290 nan 0.000 0.461 368 Y N 4.210 124.485 120.300 -0.042 0.000 2.313 368 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 368 Y C -0.500 175.429 175.900 0.048 0.000 1.071 368 Y CA -0.266 57.796 58.100 -0.064 0.000 1.169 368 Y CB 0.997 39.325 38.460 -0.220 0.000 1.192 368 Y HN 0.549 nan 8.280 nan 0.000 0.487 369 L N 3.487 124.868 121.223 0.264 0.000 2.322 369 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 369 L C -0.241 176.797 176.870 0.280 0.000 1.036 369 L CA -1.049 53.935 54.840 0.239 0.000 0.807 369 L CB 1.472 43.607 42.059 0.127 0.000 1.226 369 L HN 0.677 nan 8.230 nan 0.000 0.433 370 A N 3.802 126.792 122.820 0.283 0.000 2.353 370 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 370 A C -1.359 176.247 177.584 0.037 0.000 1.089 370 A CA -0.391 51.737 52.037 0.153 0.000 0.736 370 A CB 1.424 20.614 19.000 0.317 0.000 1.195 370 A HN 0.567 nan 8.150 nan 0.000 0.447 371 L N 2.590 123.780 121.223 -0.054 0.000 2.319 371 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 371 L C -0.377 176.484 176.870 -0.016 0.000 1.005 371 L CA 0.269 55.109 54.840 0.001 0.000 0.828 371 L CB 1.759 43.851 42.059 0.054 0.000 1.227 371 L HN 0.508 nan 8.230 nan 0.000 0.415 372 S N 4.491 120.166 115.700 -0.041 0.000 2.480 372 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 372 S C -1.151 173.457 174.600 0.012 0.000 1.180 372 S CA -0.287 57.867 58.200 -0.078 0.000 1.075 372 S CB 0.772 63.897 63.200 -0.124 0.000 0.996 372 S HN 0.546 nan 8.310 nan 0.000 0.487 373 Y N -0.566 119.656 120.300 -0.131 0.000 2.553 373 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 373 Y C -0.930 174.937 175.900 -0.056 0.000 1.019 373 Y CA -1.751 56.287 58.100 -0.103 0.000 1.032 373 Y CB 0.621 39.007 38.460 -0.122 0.000 1.284 373 Y HN 0.431 nan 8.280 nan 0.000 0.466 374 D N 1.271 121.704 120.400 0.054 0.000 2.352 374 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 374 D C 0.724 177.109 176.300 0.142 0.000 1.224 374 D CA 0.280 54.289 54.000 0.016 0.000 0.879 374 D CB 0.233 41.041 40.800 0.015 0.000 1.057 374 D HN 0.789 nan 8.370 nan 0.000 0.491 375 H N 4.306 123.345 119.070 -0.052 0.000 2.543 375 H HA 0.017 4.573 4.556 -0.000 0.000 0.286 375 H C 1.276 176.632 175.328 0.046 0.000 1.037 375 H CA 1.209 57.287 56.048 0.049 0.000 1.250 375 H CB 0.293 30.033 29.762 -0.037 0.000 1.373 375 H HN 0.430 nan 8.280 nan 0.000 0.580 376 R N -1.178 119.315 120.500 -0.011 0.000 2.189 376 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 376 R C 1.517 177.795 176.300 -0.037 0.000 1.074 376 R CA 1.146 57.198 56.100 -0.079 0.000 0.991 376 R CB 0.148 30.419 30.300 -0.048 0.000 0.883 376 R HN 0.240 nan 8.270 nan 0.000 0.457 377 L N -0.359 120.880 121.223 0.026 0.000 2.515 377 L HA 0.330 4.670 4.340 -0.000 0.000 0.202 377 L C 0.226 177.141 176.870 0.076 0.000 1.056 377 L CA 0.857 55.712 54.840 0.025 0.000 0.847 377 L CB 0.574 42.628 42.059 -0.008 0.000 1.131 377 L HN -0.125 nan 8.230 nan 0.000 0.484 378 I N 1.364 122.025 120.570 0.151 0.000 2.359 378 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 378 I C -0.542 175.748 176.117 0.289 0.000 0.987 378 I CA -0.776 60.611 61.300 0.145 0.000 1.225 378 I CB 1.216 39.256 38.000 0.067 0.000 1.366 378 I HN 0.291 nan 8.210 nan 0.000 0.466 379 D N 3.853 124.348 120.400 0.159 0.000 2.549 379 D HA 0.368 5.008 4.640 -0.000 0.000 0.270 379 D C 1.264 177.523 176.300 -0.069 0.000 1.181 379 D CA -0.531 53.597 54.000 0.214 0.000 1.070 379 D CB 0.780 41.714 40.800 0.223 0.000 1.154 379 D HN 0.475 nan 8.370 nan 0.000 0.602 380 G N -0.518 108.257 108.800 -0.042 0.000 2.587 380 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 380 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 380 G C 1.450 176.278 174.900 -0.120 0.000 1.240 380 G CA 0.849 45.885 45.100 -0.107 0.000 0.794 380 G HN 0.532 nan 8.290 nan 0.000 0.580 381 R N 0.673 121.150 120.500 -0.039 0.000 2.117 381 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 381 R C 2.490 178.773 176.300 -0.029 0.000 1.143 381 R CA 1.921 58.014 56.100 -0.013 0.000 0.968 381 R CB -0.269 30.053 30.300 0.037 0.000 0.863 381 R HN 0.570 nan 8.270 nan 0.000 0.444 382 E N -0.437 119.732 120.200 -0.052 0.000 2.051 382 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 382 E C 2.072 178.454 176.600 -0.362 0.000 0.979 382 E CA 1.449 57.800 56.400 -0.082 0.000 0.803 382 E CB 0.000 29.726 29.700 0.043 0.000 0.761 382 E HN 0.427 nan 8.360 nan 0.000 0.451 383 S N 0.780 116.194 115.700 -0.476 0.000 2.356 383 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 383 S C 2.271 176.661 174.600 -0.350 0.000 1.032 383 S CA 1.236 59.068 58.200 -0.613 0.000 1.005 383 S CB -0.731 61.687 63.200 -1.304 0.000 0.867 383 S HN 0.053 nan 8.310 nan 0.000 0.449 384 V N 2.566 122.316 119.914 -0.273 0.000 2.343 384 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 384 V C 2.942 178.961 176.094 -0.124 0.000 1.051 384 V CA 1.835 64.051 62.300 -0.141 0.000 1.036 384 V CB -1.819 29.953 31.823 -0.086 0.000 0.654 384 V HN 0.662 nan 8.190 nan 0.000 0.451 385 G N -0.803 107.896 108.800 -0.168 0.000 2.421 385 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 385 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 385 G C 1.558 176.264 174.900 -0.323 0.000 1.171 385 G CA 0.970 45.990 45.100 -0.133 0.000 0.775 385 G HN 0.474 nan 8.290 nan 0.000 0.543 386 F N 0.692 120.094 119.950 -0.912 0.000 2.091 386 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 386 F C 2.301 177.914 175.800 -0.312 0.000 1.103 386 F CA 1.432 58.963 58.000 -0.783 0.000 1.228 386 F CB -0.226 38.342 39.000 -0.719 0.000 0.984 386 F HN 0.111 nan 8.300 nan 0.000 0.477 387 L N -0.145 121.097 121.223 0.031 0.000 2.093 387 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 387 L C 2.287 179.127 176.870 -0.049 0.000 1.085 387 L CA 1.352 56.213 54.840 0.034 0.000 0.755 387 L CB -0.933 41.165 42.059 0.064 0.000 0.904 387 L HN 0.083 nan 8.230 nan 0.000 0.435 388 V N -1.033 118.848 119.914 -0.056 0.000 2.407 388 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 388 V C 2.432 178.493 176.094 -0.054 0.000 1.055 388 V CA 2.027 64.306 62.300 -0.036 0.000 1.049 388 V CB -0.985 30.828 31.823 -0.015 0.000 0.662 388 V HN 0.486 nan 8.190 nan 0.000 0.455 389 T N 0.410 114.911 114.554 -0.089 0.000 2.684 389 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 389 T C 1.835 176.456 174.700 -0.132 0.000 1.036 389 T CA 1.883 63.927 62.100 -0.094 0.000 1.148 389 T CB -0.290 68.519 68.868 -0.098 0.000 0.863 389 T HN 0.341 nan 8.240 nan 0.000 0.436 390 I N 0.969 121.417 120.570 -0.203 0.000 2.163 390 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 390 I C 2.644 178.725 176.117 -0.060 0.000 1.085 390 I CA 1.480 62.689 61.300 -0.151 0.000 1.347 390 I CB -0.384 37.519 38.000 -0.160 0.000 1.044 390 I HN 0.243 nan 8.210 nan 0.000 0.408 391 K N 1.285 121.656 120.400 -0.048 0.000 2.044 391 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 391 K C 2.254 178.839 176.600 -0.025 0.000 1.049 391 K CA 2.354 58.626 56.287 -0.025 0.000 0.927 391 K CB -0.227 32.262 32.500 -0.017 0.000 0.713 391 K HN 0.371 nan 8.250 nan 0.000 0.443 392 E N 1.491 121.673 120.200 -0.030 0.000 2.023 392 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 392 E C 2.063 178.650 176.600 -0.022 0.000 1.003 392 E CA 1.776 58.162 56.400 -0.025 0.000 0.809 392 E CB -1.083 28.604 29.700 -0.023 0.000 0.755 392 E HN 0.429 nan 8.360 nan 0.000 0.449 393 L N -0.266 120.943 121.223 -0.024 0.000 2.042 393 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 393 L C 2.998 179.873 176.870 0.008 0.000 1.076 393 L CA 1.363 56.197 54.840 -0.010 0.000 0.749 393 L CB -0.433 41.615 42.059 -0.017 0.000 0.893 393 L HN 0.291 nan 8.230 nan 0.000 0.432 394 L N -0.594 120.636 121.223 0.012 0.000 2.141 394 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 394 L C 2.178 179.026 176.870 -0.037 0.000 1.094 394 L CA 1.080 55.929 54.840 0.015 0.000 0.763 394 L CB -0.388 41.704 42.059 0.055 0.000 0.908 394 L HN 0.320 nan 8.230 nan 0.000 0.437 395 E N -0.841 119.339 120.200 -0.033 0.000 2.502 395 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 395 E C -0.097 176.475 176.600 -0.047 0.000 1.062 395 E CA 0.174 56.546 56.400 -0.046 0.000 0.867 395 E CB 0.222 29.900 29.700 -0.037 0.000 0.888 395 E HN 0.185 nan 8.360 nan 0.000 0.510 396 D N -0.490 119.887 120.400 -0.039 0.000 2.714 396 D HA 0.118 4.758 4.640 -0.000 0.000 0.264 396 D C -2.244 174.044 176.300 -0.020 0.000 1.231 396 D CA -2.032 51.948 54.000 -0.033 0.000 0.802 396 D CB 0.902 41.689 40.800 -0.022 0.000 1.319 396 D HN -0.210 nan 8.370 nan 0.000 0.528 397 P HA -0.145 nan 4.420 nan 0.000 0.216 397 P C 1.322 178.650 177.300 0.047 0.000 1.150 397 P CA 1.451 64.565 63.100 0.023 0.000 0.843 397 P CB 0.192 31.843 31.700 -0.081 0.000 0.787 398 T N -0.938 113.613 114.554 -0.006 0.000 2.699 398 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 398 T C 1.779 176.482 174.700 0.004 0.000 1.036 398 T CA 1.083 63.175 62.100 -0.013 0.000 1.147 398 T CB -0.812 68.040 68.868 -0.027 0.000 0.862 398 T HN 0.144 nan 8.240 nan 0.000 0.446 399 R N 0.310 120.812 120.500 0.004 0.000 2.346 399 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 399 R C 1.365 177.672 176.300 0.012 0.000 1.015 399 R CA 0.287 56.390 56.100 0.004 0.000 1.058 399 R CB -0.110 30.189 30.300 -0.002 0.000 0.921 399 R HN 0.361 nan 8.270 nan 0.000 0.475 400 L N -0.941 120.300 121.223 0.029 0.000 2.920 400 L HA 0.241 4.581 4.340 -0.000 0.000 0.168 400 L C 0.301 177.186 176.870 0.025 0.000 1.141 400 L CA 0.311 55.174 54.840 0.038 0.000 0.859 400 L CB -0.515 41.599 42.059 0.092 0.000 1.398 400 L HN 0.067 nan 8.230 nan 0.000 0.517 401 L N 0.000 121.250 121.223 0.045 0.000 2.949 401 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 401 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 401 L CB 0.000 42.073 42.059 0.024 0.000 0.961 401 L HN 0.000 nan 8.230 nan 0.000 0.502