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 3h6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTHNPD PGVGGEYATV EGARQPVKAE PSTPPFSEQQ DATA SEQUENCE IWQVTRNSDG QYTIKYQGLN APFEYGFSYD QLEPNAPVIA GDPKEYILQL DATA SEQUENCE VPSTADVYII RAPIQRVGVD VEVGVQGNTL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 A N 0.016 122.867 122.820 0.051 0.000 2.467 2 A HA 0.869 5.187 4.320 -0.003 0.000 0.301 2 A C -0.278 177.354 177.584 0.079 0.000 1.126 2 A CA -0.110 51.962 52.037 0.059 0.000 0.632 2 A CB 0.492 19.521 19.000 0.048 0.000 1.331 2 A HN 1.885 nan 8.150 nan 0.000 0.482 3 S N -2.381 113.378 115.700 0.098 0.000 3.556 3 S HA -0.149 4.319 4.470 -0.003 0.000 0.765 3 S C -0.040 174.620 174.600 0.100 0.000 1.989 3 S CA 0.639 58.912 58.200 0.122 0.000 1.958 3 S CB -0.571 62.714 63.200 0.143 0.000 0.321 3 S HN 2.157 nan 8.310 nan 0.000 1.019 4 L N 2.754 123.975 121.223 -0.003 0.000 2.513 4 L HA 0.230 4.569 4.340 -0.003 0.000 0.272 4 L C 0.639 177.562 176.870 0.089 0.000 1.187 4 L CA 0.957 55.737 54.840 -0.101 0.000 0.895 4 L CB -0.033 41.600 42.059 -0.709 0.000 1.147 4 L HN 0.601 nan 8.230 nan 0.000 0.483 5 E N 3.005 123.294 120.200 0.149 0.000 2.373 5 E HA 0.101 4.450 4.350 -0.003 0.000 0.263 5 E C -0.623 176.136 176.600 0.266 0.000 1.073 5 E CA -0.718 55.792 56.400 0.182 0.000 0.894 5 E CB 0.491 30.292 29.700 0.168 0.000 1.008 5 E HN 0.557 nan 8.360 nan 0.000 0.420 6 D N 0.630 121.152 120.400 0.202 0.000 2.423 6 D HA 0.360 4.999 4.640 -0.003 0.000 0.238 6 D C 0.323 176.771 176.300 0.247 0.000 1.142 6 D CA 0.816 54.949 54.000 0.222 0.000 0.884 6 D CB 1.054 41.925 40.800 0.118 0.000 1.199 6 D HN 0.583 nan 8.370 nan 0.000 0.438 7 G N -0.060 108.912 108.800 0.287 0.000 2.333 7 G HA2 0.297 4.256 3.960 -0.003 0.000 0.288 7 G HA3 0.297 4.256 3.960 -0.003 0.000 0.288 7 G C -1.282 173.683 174.900 0.107 0.000 1.286 7 G CA -0.752 44.410 45.100 0.102 0.000 0.865 7 G HN 0.387 nan 8.290 nan 0.000 0.506 8 T N 0.715 115.198 114.554 -0.117 0.000 2.794 8 T HA 0.714 5.062 4.350 -0.003 0.000 0.280 8 T C -1.323 173.258 174.700 -0.198 0.000 0.987 8 T CA 0.141 62.229 62.100 -0.020 0.000 0.993 8 T CB 0.850 69.699 68.868 -0.032 0.000 0.939 8 T HN 0.396 nan 8.240 nan 0.000 0.449 9 Y N 0.728 121.131 120.300 0.171 0.000 2.609 9 Y HA 0.582 5.129 4.550 -0.004 0.000 0.342 9 Y C 0.478 176.510 175.900 0.219 0.000 1.058 9 Y CA -1.351 56.865 58.100 0.194 0.000 1.055 9 Y CB 1.768 40.381 38.460 0.255 0.000 1.292 9 Y HN 0.340 nan 8.280 nan 0.000 0.476 10 R N 1.208 121.936 120.500 0.379 0.000 2.604 10 R HA 0.669 5.008 4.340 -0.003 0.000 0.287 10 R C -1.786 174.692 176.300 0.297 0.000 0.970 10 R CA -1.064 55.255 56.100 0.364 0.000 0.946 10 R CB 1.422 31.877 30.300 0.259 0.000 1.127 10 R HN 0.384 nan 8.270 nan 0.000 0.473 11 L N 2.772 124.155 121.223 0.267 0.000 2.342 11 L HA 0.404 4.742 4.340 -0.003 0.000 0.276 11 L C -0.117 176.923 176.870 0.285 0.000 0.997 11 L CA -0.118 54.723 54.840 0.002 0.000 0.838 11 L CB 1.361 43.154 42.059 -0.443 0.000 1.224 11 L HN 0.393 nan 8.230 nan 0.000 0.416 12 R N 2.829 123.392 120.500 0.106 0.000 2.346 12 R HA 0.770 5.108 4.340 -0.003 0.000 0.311 12 R C -0.378 175.706 176.300 -0.360 0.000 0.983 12 R CA -0.607 55.302 56.100 -0.319 0.000 0.880 12 R CB 1.310 31.299 30.300 -0.519 0.000 1.100 12 R HN 0.697 nan 8.270 nan 0.000 0.453 13 A N 4.927 127.348 122.820 -0.664 0.000 2.444 13 A HA 0.368 4.687 4.320 -0.003 0.000 0.273 13 A C 0.199 177.360 177.584 -0.706 0.000 1.136 13 A CA -0.273 51.048 52.037 -1.194 0.000 0.799 13 A CB -0.107 18.327 19.000 -0.943 0.000 1.081 13 A HN 0.645 nan 8.150 nan 0.000 0.509 14 V N 0.431 119.943 119.914 -0.669 0.000 3.119 14 V HA 0.982 5.100 4.120 -0.003 0.000 0.309 14 V C 0.013 175.903 176.094 -0.341 0.000 1.304 14 V CA -0.062 62.013 62.300 -0.375 0.000 1.057 14 V CB 1.326 33.004 31.823 -0.242 0.000 1.150 14 V HN 1.239 nan 8.190 nan 0.000 0.474 15 T N -3.604 110.825 114.554 -0.209 0.000 2.841 15 T HA 0.459 4.807 4.350 -0.003 0.000 0.296 15 T C 0.812 175.451 174.700 -0.101 0.000 1.166 15 T CA 0.233 62.233 62.100 -0.167 0.000 1.007 15 T CB 1.154 69.936 68.868 -0.143 0.000 1.253 15 T HN 1.418 nan 8.240 nan 0.000 0.511 16 T N -1.753 112.749 114.554 -0.087 0.000 2.915 16 T HA -0.097 4.252 4.350 -0.003 0.000 0.269 16 T C 1.366 176.145 174.700 0.131 0.000 1.071 16 T CA 1.207 63.307 62.100 -0.000 0.000 1.132 16 T CB -0.865 68.005 68.868 0.004 0.000 0.878 16 T HN 0.817 nan 8.240 nan 0.000 0.479 17 H N 0.429 119.448 119.070 -0.086 0.000 2.544 17 H HA 0.235 4.790 4.556 -0.003 0.000 0.269 17 H C 0.603 175.892 175.328 -0.065 0.000 0.970 17 H CA 0.314 56.321 56.048 -0.068 0.000 1.219 17 H CB 0.307 30.034 29.762 -0.059 0.000 1.421 17 H HN 0.277 nan 8.280 nan 0.000 0.555 18 N N -0.018 118.707 118.700 0.042 0.000 2.726 18 N HA 0.089 4.827 4.740 -0.003 0.000 0.253 18 N C -2.455 173.026 175.510 -0.049 0.000 1.530 18 N CA -1.862 51.181 53.050 -0.012 0.000 0.772 18 N CB 0.810 39.285 38.487 -0.020 0.000 1.220 18 N HN -0.057 nan 8.380 nan 0.000 0.508 19 P HA 0.068 nan 4.420 nan 0.000 0.225 19 P C -0.457 176.808 177.300 -0.057 0.000 1.156 19 P CA 0.951 64.014 63.100 -0.061 0.000 0.787 19 P CB 0.370 32.039 31.700 -0.051 0.000 0.802 20 D N -0.976 119.398 120.400 -0.045 0.000 2.400 20 D HA 0.175 4.814 4.640 -0.003 0.000 0.272 20 D C -1.792 174.487 176.300 -0.035 0.000 1.220 20 D CA -1.809 52.170 54.000 -0.034 0.000 0.897 20 D CB 0.801 41.589 40.800 -0.019 0.000 1.134 20 D HN -0.045 nan 8.370 nan 0.000 0.507 21 P HA 0.206 nan 4.420 nan 0.000 0.222 21 P C 0.668 177.952 177.300 -0.027 0.000 1.153 21 P CA 0.581 63.654 63.100 -0.045 0.000 0.798 21 P CB 0.486 32.145 31.700 -0.069 0.000 0.796 22 G N -1.172 107.618 108.800 -0.017 0.000 2.297 22 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.209 22 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.209 22 G C -0.798 174.110 174.900 0.013 0.000 1.267 22 G CA -0.385 44.715 45.100 0.000 0.000 1.127 22 G HN 0.306 nan 8.290 nan 0.000 0.498 23 V N 0.494 120.422 119.914 0.023 0.000 3.003 23 V HA 0.629 4.747 4.120 -0.003 0.000 0.305 23 V C 1.416 177.534 176.094 0.040 0.000 1.078 23 V CA 1.643 63.969 62.300 0.043 0.000 1.083 23 V CB 0.955 32.804 31.823 0.043 0.000 1.039 23 V HN 3.025 nan 8.190 nan 0.000 0.481 24 G N 3.157 111.999 108.800 0.070 0.000 2.270 24 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.224 24 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.224 24 G C 0.334 175.261 174.900 0.046 0.000 1.079 24 G CA -0.013 45.127 45.100 0.068 0.000 0.807 24 G HN 1.766 nan 8.290 nan 0.000 0.492 25 G N -0.734 108.109 108.800 0.071 0.000 2.572 25 G HA2 0.552 4.511 3.960 -0.003 0.000 0.261 25 G HA3 0.552 4.511 3.960 -0.003 0.000 0.261 25 G C -0.158 174.673 174.900 -0.116 0.000 1.197 25 G CA -0.387 44.637 45.100 -0.126 0.000 0.870 25 G HN 0.274 nan 8.290 nan 0.000 0.548 26 E N -0.261 119.766 120.200 -0.289 0.000 2.179 26 E HA 0.405 4.754 4.350 -0.003 0.000 0.275 26 E C -1.308 175.109 176.600 -0.306 0.000 0.945 26 E CA -0.295 56.018 56.400 -0.144 0.000 0.792 26 E CB 1.991 31.612 29.700 -0.131 0.000 1.125 26 E HN 0.434 nan 8.360 nan 0.000 0.397 27 Y N -0.300 120.048 120.300 0.080 0.000 2.536 27 Y HA 0.479 5.027 4.550 -0.003 0.000 0.347 27 Y C 0.416 176.450 175.900 0.224 0.000 1.000 27 Y CA -1.096 57.115 58.100 0.185 0.000 1.051 27 Y CB 1.764 40.324 38.460 0.166 0.000 1.259 27 Y HN 0.556 nan 8.280 nan 0.000 0.468 28 A N 1.353 124.434 122.820 0.434 0.000 2.511 28 A HA 0.540 4.858 4.320 -0.003 0.000 0.242 28 A C -0.360 177.537 177.584 0.523 0.000 1.069 28 A CA 0.243 52.443 52.037 0.271 0.000 0.763 28 A CB -0.221 18.710 19.000 -0.115 0.000 1.001 28 A HN 0.672 nan 8.150 nan 0.000 0.498 29 T N 2.136 116.926 114.554 0.393 0.000 3.011 29 T HA 0.365 4.714 4.350 -0.003 0.000 0.303 29 T C -0.392 174.442 174.700 0.223 0.000 0.997 29 T CA -0.405 61.875 62.100 0.301 0.000 1.007 29 T CB 1.268 70.179 68.868 0.072 0.000 1.017 29 T HN 0.693 nan 8.240 nan 0.000 0.443 30 V N 2.486 122.422 119.914 0.036 0.000 2.881 30 V HA 0.395 4.513 4.120 -0.003 0.000 0.303 30 V C 0.251 176.259 176.094 -0.143 0.000 1.070 30 V CA 0.230 62.436 62.300 -0.156 0.000 1.074 30 V CB 1.533 32.865 31.823 -0.817 0.000 1.012 30 V HN 1.003 nan 8.190 nan 0.000 0.482 31 E N 2.775 122.912 120.200 -0.105 0.000 3.918 31 E HA 0.508 4.857 4.350 -0.003 0.000 0.183 31 E C -0.276 176.277 176.600 -0.079 0.000 1.021 31 E CA 0.657 57.021 56.400 -0.059 0.000 1.431 31 E CB 0.518 30.218 29.700 0.001 0.000 1.140 31 E HN 1.289 nan 8.360 nan 0.000 0.435 32 G N 0.325 109.038 108.800 -0.145 0.000 2.650 32 G HA2 0.138 4.096 3.960 -0.003 0.000 0.686 32 G HA3 0.138 4.096 3.960 -0.003 0.000 0.686 32 G C -0.053 174.740 174.900 -0.177 0.000 1.205 32 G CA -0.680 44.332 45.100 -0.146 0.000 0.781 32 G HN 0.498 nan 8.290 nan 0.000 0.648 33 A N 1.733 124.389 122.820 -0.274 0.000 2.565 33 A HA 0.546 4.864 4.320 -0.003 0.000 0.237 33 A C 1.731 179.269 177.584 -0.077 0.000 1.053 33 A CA 1.565 53.395 52.037 -0.346 0.000 0.755 33 A CB -0.158 18.616 19.000 -0.377 0.000 0.980 33 A HN 2.008 nan 8.150 nan 0.000 0.506 34 R N -0.326 120.194 120.500 0.034 0.000 4.000 34 R HA -0.171 4.168 4.340 -0.003 0.000 0.348 34 R C -0.268 176.058 176.300 0.044 0.000 1.204 34 R CA 1.615 57.761 56.100 0.076 0.000 0.987 34 R CB -1.820 28.527 30.300 0.077 0.000 1.446 34 R HN 0.926 nan 8.270 nan 0.000 0.555 35 Q N 0.509 120.319 119.800 0.017 0.000 2.215 35 Q HA 0.427 4.765 4.340 -0.003 0.000 0.256 35 Q C -2.392 173.618 176.000 0.016 0.000 0.972 35 Q CA -2.214 53.595 55.803 0.011 0.000 0.889 35 Q CB 1.322 30.054 28.738 -0.010 0.000 1.281 35 Q HN -0.142 nan 8.270 nan 0.000 0.456 36 P HA -0.013 nan 4.420 nan 0.000 0.268 36 P C -0.637 176.641 177.300 -0.035 0.000 1.205 36 P CA 0.072 63.162 63.100 -0.017 0.000 0.771 36 P CB 0.459 32.148 31.700 -0.019 0.000 0.858 37 V N 4.330 124.190 119.914 -0.090 0.000 2.649 37 V HA 0.163 4.282 4.120 -0.003 0.000 0.292 37 V C 0.804 176.839 176.094 -0.099 0.000 1.055 37 V CA 0.203 62.452 62.300 -0.086 0.000 1.023 37 V CB 0.446 32.105 31.823 -0.273 0.000 0.992 37 V HN 0.473 nan 8.190 nan 0.000 0.480 38 K N 2.128 122.505 120.400 -0.038 0.000 2.313 38 K HA 0.824 5.143 4.320 -0.003 0.000 0.235 38 K C -0.606 175.984 176.600 -0.016 0.000 1.035 38 K CA -0.809 55.450 56.287 -0.046 0.000 0.868 38 K CB 2.245 34.710 32.500 -0.059 0.000 1.232 38 K HN 0.693 nan 8.250 nan 0.000 0.459 39 A N 1.974 124.782 122.820 -0.021 0.000 2.267 39 A HA 0.412 4.730 4.320 -0.003 0.000 0.315 39 A C -0.787 176.749 177.584 -0.081 0.000 1.297 39 A CA -0.474 51.573 52.037 0.017 0.000 0.865 39 A CB 0.509 19.522 19.000 0.022 0.000 1.165 39 A HN 0.521 nan 8.150 nan 0.000 0.513 40 E N 2.576 122.711 120.200 -0.109 0.000 2.393 40 E HA 0.519 4.867 4.350 -0.003 0.000 0.273 40 E C -2.931 173.625 176.600 -0.073 0.000 0.918 40 E CA -1.909 54.312 56.400 -0.298 0.000 0.773 40 E CB 2.312 31.456 29.700 -0.927 0.000 1.275 40 E HN 0.441 nan 8.360 nan 0.000 0.451 41 P HA 0.008 nan 4.420 nan 0.000 0.272 41 P C 0.067 177.505 177.300 0.230 0.000 1.230 41 P CA -0.217 62.986 63.100 0.172 0.000 0.788 41 P CB 0.669 32.457 31.700 0.146 0.000 0.949 42 S N 1.206 117.039 115.700 0.222 0.000 3.900 42 S HA 0.209 4.677 4.470 -0.003 0.000 0.248 42 S C 0.259 174.925 174.600 0.110 0.000 1.310 42 S CA -0.243 57.983 58.200 0.043 0.000 0.915 42 S CB -1.733 61.356 63.200 -0.184 0.000 1.588 42 S HN 0.604 nan 8.310 nan 0.000 0.472 43 T N 1.550 116.233 114.554 0.215 0.000 2.907 43 T HA 0.583 4.932 4.350 -0.003 0.000 0.290 43 T C -1.911 172.839 174.700 0.084 0.000 1.066 43 T CA -1.756 60.438 62.100 0.156 0.000 1.012 43 T CB 1.377 70.358 68.868 0.189 0.000 1.184 43 T HN 0.119 nan 8.240 nan 0.000 0.522 44 P HA -0.149 nan 4.420 nan 0.000 0.218 44 P C -1.089 176.130 177.300 -0.134 0.000 1.165 44 P CA 2.294 65.364 63.100 -0.051 0.000 0.922 44 P CB -1.685 29.986 31.700 -0.049 0.000 0.794 45 P HA -0.017 nan 4.420 nan 0.000 0.242 45 P C 0.796 177.725 177.300 -0.619 0.000 1.197 45 P CA 0.939 63.741 63.100 -0.497 0.000 0.765 45 P CB -0.372 30.910 31.700 -0.696 0.000 0.936 46 F N -0.344 119.610 119.950 0.007 0.000 2.778 46 F HA 0.062 4.587 4.527 -0.003 0.000 0.314 46 F C 2.495 178.299 175.800 0.007 0.000 1.073 46 F CA 0.500 58.507 58.000 0.012 0.000 1.218 46 F CB -0.963 38.059 39.000 0.037 0.000 1.037 46 F HN -0.159 nan 8.300 nan 0.000 0.594 47 S N 1.149 116.939 115.700 0.151 0.000 2.380 47 S HA -0.316 4.152 4.470 -0.003 0.000 0.229 47 S C 1.728 176.365 174.600 0.061 0.000 1.043 47 S CA 1.950 60.194 58.200 0.073 0.000 1.038 47 S CB -0.939 62.273 63.200 0.019 0.000 0.872 47 S HN 0.600 nan 8.310 nan 0.000 0.456 48 E N 1.422 121.657 120.200 0.058 0.000 2.347 48 E HA -0.092 4.256 4.350 -0.003 0.000 0.196 48 E C 1.618 178.299 176.600 0.135 0.000 1.008 48 E CA 0.987 57.425 56.400 0.063 0.000 0.852 48 E CB -0.548 29.179 29.700 0.044 0.000 0.783 48 E HN 0.629 nan 8.360 nan 0.000 0.505 49 Q N 0.036 119.907 119.800 0.117 0.000 2.280 49 Q HA 0.184 4.522 4.340 -0.003 0.000 0.201 49 Q C 0.707 176.723 176.000 0.027 0.000 0.890 49 Q CA 0.264 56.087 55.803 0.035 0.000 0.947 49 Q CB 0.559 29.278 28.738 -0.032 0.000 1.081 49 Q HN 0.374 nan 8.270 nan 0.000 0.502 50 Q N 0.331 120.192 119.800 0.102 0.000 2.179 50 Q HA 0.244 4.583 4.340 -0.003 0.000 0.213 50 Q C -0.211 175.886 176.000 0.162 0.000 0.833 50 Q CA -0.164 55.757 55.803 0.197 0.000 0.990 50 Q CB 0.763 29.612 28.738 0.185 0.000 1.132 50 Q HN 0.409 nan 8.270 nan 0.000 0.493 51 I N -2.570 117.974 120.570 -0.044 0.000 2.377 51 I HA 0.623 4.791 4.170 -0.003 0.000 0.293 51 I C -1.234 174.746 176.117 -0.229 0.000 0.987 51 I CA -0.930 60.360 61.300 -0.016 0.000 1.185 51 I CB 0.854 38.839 38.000 -0.026 0.000 1.341 51 I HN -0.104 nan 8.210 nan 0.000 0.455 52 W N 3.891 125.266 121.300 0.124 0.000 2.883 52 W HA 0.486 5.144 4.660 -0.004 0.000 0.335 52 W C -0.512 176.076 176.519 0.116 0.000 1.083 52 W CA -0.612 56.800 57.345 0.112 0.000 1.233 52 W CB 1.693 31.182 29.460 0.049 0.000 1.412 52 W HN 0.470 nan 8.180 nan 0.000 0.490 53 Q N 2.042 122.007 119.800 0.276 0.000 2.294 53 Q HA 0.568 4.906 4.340 -0.003 0.000 0.257 53 Q C -1.394 174.766 176.000 0.266 0.000 0.955 53 Q CA -0.124 55.812 55.803 0.222 0.000 0.936 53 Q CB 1.123 29.933 28.738 0.120 0.000 1.188 53 Q HN 0.386 nan 8.270 nan 0.000 0.420 54 V N 4.506 124.609 119.914 0.316 0.000 2.459 54 V HA 0.705 4.823 4.120 -0.003 0.000 0.295 54 V C -0.318 175.929 176.094 0.256 0.000 1.029 54 V CA -0.299 62.160 62.300 0.264 0.000 0.874 54 V CB 1.709 33.661 31.823 0.215 0.000 0.985 54 V HN 0.987 nan 8.190 nan 0.000 0.438 55 T N 2.160 116.849 114.554 0.225 0.000 2.952 55 T HA 0.579 4.927 4.350 -0.003 0.000 0.305 55 T C -0.768 173.887 174.700 -0.074 0.000 1.064 55 T CA -0.858 61.307 62.100 0.108 0.000 1.008 55 T CB 1.817 70.723 68.868 0.063 0.000 1.078 55 T HN 0.611 nan 8.240 nan 0.000 0.459 56 R N 2.855 123.180 120.500 -0.290 0.000 2.312 56 R HA 0.372 4.710 4.340 -0.003 0.000 0.311 56 R C -0.204 175.898 176.300 -0.329 0.000 1.004 56 R CA -0.598 55.084 56.100 -0.697 0.000 0.902 56 R CB 0.581 30.391 30.300 -0.816 0.000 1.073 56 R HN 0.734 nan 8.270 nan 0.000 0.457 57 N N 0.501 119.029 118.700 -0.287 0.000 2.434 57 N HA -0.010 4.728 4.740 -0.003 0.000 0.266 57 N C 0.948 176.375 175.510 -0.138 0.000 1.223 57 N CA -0.003 52.955 53.050 -0.154 0.000 0.972 57 N CB 1.356 39.778 38.487 -0.108 0.000 1.207 57 N HN 0.646 nan 8.380 nan 0.000 0.525 58 S N -0.560 115.086 115.700 -0.088 0.000 2.469 58 S HA -0.158 4.310 4.470 -0.003 0.000 0.238 58 S C 1.081 175.641 174.600 -0.067 0.000 0.998 58 S CA 0.937 59.095 58.200 -0.070 0.000 0.957 58 S CB -0.063 63.108 63.200 -0.047 0.000 0.764 58 S HN 0.491 nan 8.310 nan 0.000 0.514 59 D N 1.710 122.068 120.400 -0.071 0.000 2.263 59 D HA 0.062 4.700 4.640 -0.003 0.000 0.208 59 D C 1.676 177.938 176.300 -0.062 0.000 0.971 59 D CA 1.270 55.235 54.000 -0.058 0.000 0.867 59 D CB -0.602 40.163 40.800 -0.059 0.000 0.929 59 D HN 0.628 nan 8.370 nan 0.000 0.492 60 G N -0.285 108.452 108.800 -0.106 0.000 2.175 60 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 60 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 60 G C 0.281 175.102 174.900 -0.131 0.000 0.982 60 G CA 0.294 45.327 45.100 -0.111 0.000 0.641 60 G HN 0.447 nan 8.290 nan 0.000 0.527 61 Q N -0.843 118.882 119.800 -0.125 0.000 2.193 61 Q HA 0.714 5.053 4.340 -0.003 0.000 0.246 61 Q C -0.906 175.012 176.000 -0.136 0.000 0.959 61 Q CA -0.664 55.129 55.803 -0.017 0.000 0.904 61 Q CB 1.254 30.003 28.738 0.019 0.000 1.238 61 Q HN 0.335 nan 8.270 nan 0.000 0.469 62 Y N -0.270 120.033 120.300 0.005 0.000 2.485 62 Y HA 0.343 4.894 4.550 0.000 0.000 0.345 62 Y C 0.205 176.154 175.900 0.082 0.000 0.998 62 Y CA -0.818 57.285 58.100 0.004 0.000 1.059 62 Y CB 2.128 40.544 38.460 -0.072 0.000 1.234 62 Y HN 0.580 nan 8.280 nan 0.000 0.461 63 T N -0.015 114.668 114.554 0.214 0.000 2.929 63 T HA 0.798 5.146 4.350 -0.003 0.000 0.284 63 T C -0.632 174.163 174.700 0.159 0.000 1.014 63 T CA -0.695 61.528 62.100 0.205 0.000 1.051 63 T CB 1.112 70.065 68.868 0.142 0.000 1.028 63 T HN 0.468 nan 8.240 nan 0.000 0.485 64 I N 1.831 122.455 120.570 0.090 0.000 2.493 64 I HA 0.370 4.539 4.170 -0.003 0.000 0.279 64 I C -0.140 176.111 176.117 0.224 0.000 1.045 64 I CA -0.747 60.506 61.300 -0.077 0.000 1.106 64 I CB 1.370 38.847 38.000 -0.871 0.000 1.216 64 I HN 0.504 nan 8.210 nan 0.000 0.459 65 K N 4.724 125.347 120.400 0.371 0.000 2.203 65 K HA 0.406 4.725 4.320 -0.003 0.000 0.251 65 K C -1.036 175.832 176.600 0.446 0.000 0.944 65 K CA -0.928 55.620 56.287 0.435 0.000 0.829 65 K CB 2.724 35.372 32.500 0.247 0.000 1.125 65 K HN 0.379 nan 8.250 nan 0.000 0.430 66 Y N 2.264 122.684 120.300 0.200 0.000 2.359 66 Y HA -0.029 4.520 4.550 -0.002 0.000 0.334 66 Y C -0.055 175.766 175.900 -0.132 0.000 1.058 66 Y CA 0.081 58.038 58.100 -0.239 0.000 1.244 66 Y CB 0.675 38.927 38.460 -0.348 0.000 1.187 66 Y HN 0.687 nan 8.280 nan 0.000 0.510 67 Q N 4.920 124.055 119.800 -1.109 0.000 2.417 67 Q HA -0.196 4.142 4.340 -0.003 0.000 0.362 67 Q C 0.748 176.516 176.000 -0.387 0.000 1.384 67 Q CA 1.173 56.435 55.803 -0.901 0.000 1.017 67 Q CB -1.028 26.896 28.738 -1.357 0.000 1.157 67 Q HN 1.271 nan 8.270 nan 0.000 0.313 68 G N 0.969 109.643 108.800 -0.209 0.000 2.987 68 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.363 68 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.363 68 G C 0.056 174.923 174.900 -0.054 0.000 1.224 68 G CA 1.917 46.960 45.100 -0.095 0.000 1.042 68 G HN 1.725 nan 8.290 nan 0.000 0.644 69 L N -4.481 116.705 121.223 -0.061 0.000 3.084 69 L HA 0.672 5.011 4.340 -0.003 0.000 0.308 69 L C 0.513 177.364 176.870 -0.031 0.000 0.872 69 L CA 0.588 55.414 54.840 -0.023 0.000 1.071 69 L CB 0.291 42.346 42.059 -0.006 0.000 1.666 69 L HN 1.428 nan 8.230 nan 0.000 0.354 70 N N -2.187 116.500 118.700 -0.021 0.000 2.980 70 N HA -0.099 4.639 4.740 -0.003 0.000 0.213 70 N C 0.065 175.550 175.510 -0.041 0.000 0.892 70 N CA 1.573 54.603 53.050 -0.032 0.000 1.025 70 N CB -1.081 37.384 38.487 -0.036 0.000 1.030 70 N HN 1.410 nan 8.380 nan 0.000 0.585 71 A N 0.208 123.012 122.820 -0.025 0.000 2.260 71 A HA 0.573 4.891 4.320 -0.003 0.000 0.278 71 A C -0.862 176.640 177.584 -0.137 0.000 1.269 71 A CA 0.021 52.035 52.037 -0.038 0.000 0.824 71 A CB -0.387 18.646 19.000 0.055 0.000 1.238 71 A HN 0.195 nan 8.150 nan 0.000 0.507 72 P HA 0.010 nan 4.420 nan 0.000 0.215 72 P C -0.379 176.500 177.300 -0.703 0.000 1.157 72 P CA 1.215 63.908 63.100 -0.677 0.000 0.863 72 P CB -0.010 30.982 31.700 -1.181 0.000 0.787 73 F N -1.187 118.765 119.950 0.002 0.000 2.532 73 F HA 0.349 4.874 4.527 -0.003 0.000 0.321 73 F C 0.441 176.120 175.800 -0.202 0.000 1.089 73 F CA -1.328 56.580 58.000 -0.154 0.000 0.926 73 F CB 1.435 40.236 39.000 -0.331 0.000 1.168 73 F HN -0.386 nan 8.300 nan 0.000 0.459 74 E N 1.789 121.990 120.200 0.001 0.000 2.259 74 E HA 0.246 4.594 4.350 -0.003 0.000 0.281 74 E C -1.550 174.991 176.600 -0.099 0.000 1.037 74 E CA -0.200 56.212 56.400 0.019 0.000 0.854 74 E CB 0.782 30.509 29.700 0.046 0.000 1.051 74 E HN 0.432 nan 8.360 nan 0.000 0.409 75 Y N 0.917 121.347 120.300 0.217 0.000 2.468 75 Y HA 0.687 5.236 4.550 -0.002 0.000 0.342 75 Y C 0.770 176.862 175.900 0.319 0.000 1.021 75 Y CA -0.501 57.745 58.100 0.243 0.000 1.079 75 Y CB 2.486 41.094 38.460 0.247 0.000 1.226 75 Y HN 0.624 nan 8.280 nan 0.000 0.460 76 G N 0.832 109.932 108.800 0.500 0.000 2.606 76 G HA2 0.364 4.323 3.960 -0.003 0.000 0.300 76 G HA3 0.364 4.323 3.960 -0.003 0.000 0.300 76 G C -1.675 173.591 174.900 0.610 0.000 1.360 76 G CA -1.090 44.371 45.100 0.601 0.000 0.783 76 G HN 0.478 nan 8.290 nan 0.000 0.484 77 F N 1.102 121.197 119.950 0.241 0.000 2.623 77 F HA 0.374 4.900 4.527 -0.001 0.000 0.383 77 F C 1.178 177.171 175.800 0.320 0.000 1.077 77 F CA 0.987 59.073 58.000 0.143 0.000 1.268 77 F CB 0.841 39.764 39.000 -0.128 0.000 1.053 77 F HN 0.456 nan 8.300 nan 0.000 0.571 78 S N 3.472 119.433 115.700 0.436 0.000 2.727 78 S HA 0.715 5.184 4.470 -0.003 0.000 0.278 78 S C -1.732 173.073 174.600 0.342 0.000 1.186 78 S CA -0.654 57.702 58.200 0.260 0.000 0.836 78 S CB 1.521 64.797 63.200 0.127 0.000 1.186 78 S HN 0.525 nan 8.310 nan 0.000 0.499 79 Y N -0.483 119.934 120.300 0.195 0.000 2.552 79 Y HA 0.621 5.169 4.550 -0.003 0.000 0.337 79 Y C 0.038 175.971 175.900 0.056 0.000 1.094 79 Y CA -0.919 57.257 58.100 0.127 0.000 1.028 79 Y CB 0.515 38.921 38.460 -0.089 0.000 1.321 79 Y HN 0.453 nan 8.280 nan 0.000 0.456 80 D N 0.648 121.204 120.400 0.260 0.000 2.165 80 D HA -0.060 4.578 4.640 -0.003 0.000 0.213 80 D C -0.243 176.185 176.300 0.214 0.000 0.983 80 D CA 1.330 55.428 54.000 0.163 0.000 0.881 80 D CB 0.326 41.193 40.800 0.113 0.000 1.028 80 D HN 0.705 nan 8.370 nan 0.000 0.457 81 Q N 0.455 120.357 119.800 0.169 0.000 2.333 81 Q HA 0.358 4.697 4.340 -0.003 0.000 0.267 81 Q C -1.378 174.608 176.000 -0.023 0.000 1.012 81 Q CA -0.711 55.150 55.803 0.095 0.000 0.824 81 Q CB 1.581 30.346 28.738 0.046 0.000 1.290 81 Q HN -0.030 nan 8.270 nan 0.000 0.449 82 L N 4.233 125.316 121.223 -0.233 0.000 2.385 82 L HA 0.343 4.681 4.340 -0.003 0.000 0.285 82 L C -0.902 175.937 176.870 -0.052 0.000 1.125 82 L CA 0.948 55.509 54.840 -0.465 0.000 0.890 82 L CB 0.207 41.683 42.059 -0.972 0.000 1.251 82 L HN 0.715 nan 8.230 nan 0.000 0.445 83 E N 5.000 125.213 120.200 0.023 0.000 2.416 83 E HA 0.501 4.849 4.350 -0.003 0.000 0.273 83 E C -2.564 173.919 176.600 -0.195 0.000 0.935 83 E CA -2.371 53.966 56.400 -0.104 0.000 0.784 83 E CB 1.896 31.524 29.700 -0.119 0.000 1.301 83 E HN 0.265 nan 8.360 nan 0.000 0.454 84 P HA -0.003 nan 4.420 nan 0.000 0.264 84 P C -0.576 176.629 177.300 -0.159 0.000 1.193 84 P CA 0.468 63.217 63.100 -0.584 0.000 0.763 84 P CB 0.269 31.555 31.700 -0.691 0.000 0.810 85 N N -1.079 117.619 118.700 -0.002 0.000 2.815 85 N HA -0.217 4.522 4.740 -0.003 0.000 0.247 85 N C 0.125 175.674 175.510 0.066 0.000 1.030 85 N CA 1.278 54.342 53.050 0.023 0.000 0.881 85 N CB -1.515 36.955 38.487 -0.029 0.000 1.134 85 N HN 0.574 nan 8.380 nan 0.000 0.582 86 A N 1.275 124.177 122.820 0.137 0.000 2.445 86 A HA 0.406 4.724 4.320 -0.003 0.000 0.242 86 A C -1.684 176.041 177.584 0.236 0.000 1.075 86 A CA -0.592 51.550 52.037 0.176 0.000 0.777 86 A CB 0.260 19.379 19.000 0.199 0.000 1.013 86 A HN 0.054 nan 8.150 nan 0.000 0.493 87 P HA 0.238 nan 4.420 nan 0.000 0.277 87 P C -0.547 176.833 177.300 0.133 0.000 1.240 87 P CA -0.213 62.929 63.100 0.070 0.000 0.798 87 P CB 0.933 32.657 31.700 0.040 0.000 0.979 88 V N 4.329 124.164 119.914 -0.131 0.000 2.488 88 V HA 0.147 4.266 4.120 -0.003 0.000 0.277 88 V C 0.829 176.885 176.094 -0.063 0.000 1.046 88 V CA 0.000 62.200 62.300 -0.167 0.000 0.986 88 V CB 0.015 31.446 31.823 -0.654 0.000 0.989 88 V HN 0.403 nan 8.190 nan 0.000 0.475 89 I N 2.393 123.019 120.570 0.094 0.000 2.693 89 I HA 0.885 5.053 4.170 -0.003 0.000 0.303 89 I C 0.285 176.489 176.117 0.145 0.000 1.025 89 I CA -1.039 60.314 61.300 0.089 0.000 1.086 89 I CB 2.007 40.080 38.000 0.122 0.000 1.268 89 I HN 0.530 nan 8.210 nan 0.000 0.440 90 A N 3.903 126.821 122.820 0.162 0.000 2.457 90 A HA 0.700 5.019 4.320 -0.003 0.000 0.298 90 A C 0.351 178.145 177.584 0.350 0.000 1.288 90 A CA 0.484 52.691 52.037 0.284 0.000 0.956 90 A CB -1.208 17.910 19.000 0.196 0.000 1.135 90 A HN 1.148 nan 8.150 nan 0.000 0.535 91 G N 0.814 109.827 108.800 0.355 0.000 2.911 91 G HA2 0.489 4.447 3.960 -0.003 0.000 0.299 91 G HA3 0.489 4.447 3.960 -0.003 0.000 0.299 91 G C -1.199 173.801 174.900 0.168 0.000 1.283 91 G CA -0.711 44.560 45.100 0.285 0.000 0.805 91 G HN 0.482 nan 8.290 nan 0.000 0.548 92 D N 1.861 122.279 120.400 0.030 0.000 2.520 92 D HA 0.165 4.803 4.640 -0.003 0.000 0.243 92 D C -2.155 174.160 176.300 0.025 0.000 1.160 92 D CA 0.006 53.989 54.000 -0.029 0.000 0.877 92 D CB 0.994 41.747 40.800 -0.077 0.000 1.150 92 D HN -0.098 nan 8.370 nan 0.000 0.494 93 P HA -0.031 nan 4.420 nan 0.000 0.262 93 P C 0.140 177.469 177.300 0.048 0.000 1.199 93 P CA 0.186 63.364 63.100 0.130 0.000 0.763 93 P CB 0.582 32.373 31.700 0.152 0.000 0.790 94 K N 2.567 123.000 120.400 0.056 0.000 2.109 94 K HA 0.321 4.639 4.320 -0.003 0.000 0.243 94 K C 0.181 176.686 176.600 -0.158 0.000 1.006 94 K CA -0.638 55.556 56.287 -0.156 0.000 0.917 94 K CB 0.870 33.143 32.500 -0.378 0.000 1.081 94 K HN 0.395 nan 8.250 nan 0.000 0.468 95 E N 0.318 120.343 120.200 -0.292 0.000 2.231 95 E HA 0.296 4.644 4.350 -0.003 0.000 0.277 95 E C -1.300 175.047 176.600 -0.421 0.000 0.999 95 E CA -0.232 56.053 56.400 -0.192 0.000 0.827 95 E CB 0.664 30.299 29.700 -0.109 0.000 1.101 95 E HN 0.261 nan 8.360 nan 0.000 0.393 96 Y N 1.627 121.997 120.300 0.116 0.000 2.576 96 Y HA 0.462 5.010 4.550 -0.003 0.000 0.346 96 Y C -0.319 175.649 175.900 0.114 0.000 1.018 96 Y CA -0.933 57.239 58.100 0.120 0.000 1.050 96 Y CB 1.313 39.839 38.460 0.110 0.000 1.280 96 Y HN 0.362 nan 8.280 nan 0.000 0.474 97 I N 3.357 124.081 120.570 0.257 0.000 2.331 97 I HA 0.284 4.452 4.170 -0.003 0.000 0.292 97 I C -0.924 175.265 176.117 0.119 0.000 0.998 97 I CA -0.430 60.972 61.300 0.170 0.000 1.267 97 I CB 0.817 38.890 38.000 0.121 0.000 1.386 97 I HN 0.293 nan 8.210 nan 0.000 0.476 98 L N 6.995 128.226 121.223 0.013 0.000 2.272 98 L HA 0.421 4.759 4.340 -0.003 0.000 0.289 98 L C -0.196 176.720 176.870 0.077 0.000 1.032 98 L CA -0.357 54.403 54.840 -0.134 0.000 0.810 98 L CB 1.243 42.850 42.059 -0.754 0.000 1.205 98 L HN 0.588 nan 8.230 nan 0.000 0.422 99 Q N 3.708 123.612 119.800 0.173 0.000 2.348 99 Q HA 0.331 4.670 4.340 -0.003 0.000 0.265 99 Q C -0.960 175.108 176.000 0.114 0.000 0.998 99 Q CA -1.011 54.877 55.803 0.143 0.000 0.831 99 Q CB 1.936 30.722 28.738 0.080 0.000 1.251 99 Q HN 0.532 nan 8.270 nan 0.000 0.456 100 L N 4.693 125.931 121.223 0.025 0.000 2.499 100 L HA 0.138 4.476 4.340 -0.003 0.000 0.273 100 L C -1.033 175.709 176.870 -0.214 0.000 1.195 100 L CA 0.382 55.020 54.840 -0.336 0.000 0.882 100 L CB 0.933 42.815 42.059 -0.295 0.000 1.133 100 L HN 0.451 nan 8.230 nan 0.000 0.483 101 V N 8.210 127.969 119.914 -0.259 0.000 2.488 101 V HA 0.244 4.363 4.120 -0.003 0.000 0.277 101 V C -1.830 174.190 176.094 -0.124 0.000 1.046 101 V CA -1.399 60.816 62.300 -0.142 0.000 0.986 101 V CB 0.707 32.464 31.823 -0.110 0.000 0.989 101 V HN 0.793 nan 8.190 nan 0.000 0.475 102 P HA -0.008 nan 4.420 nan 0.000 0.263 102 P C 0.704 177.965 177.300 -0.066 0.000 1.175 102 P CA 1.402 64.462 63.100 -0.067 0.000 0.761 102 P CB 0.445 32.116 31.700 -0.049 0.000 0.794 103 S N -0.128 115.536 115.700 -0.060 0.000 2.596 103 S HA -0.163 4.305 4.470 -0.003 0.000 0.260 103 S C 0.285 174.851 174.600 -0.056 0.000 1.282 103 S CA 1.186 59.355 58.200 -0.052 0.000 1.357 103 S CB -2.742 60.429 63.200 -0.048 0.000 1.674 103 S HN 0.802 nan 8.310 nan 0.000 0.641 104 T N -1.827 112.679 114.554 -0.081 0.000 2.912 104 T HA 0.899 5.248 4.350 -0.003 0.000 0.288 104 T C 0.922 175.556 174.700 -0.109 0.000 1.030 104 T CA -0.143 61.904 62.100 -0.089 0.000 1.020 104 T CB 1.704 70.504 68.868 -0.114 0.000 1.056 104 T HN 1.314 nan 8.240 nan 0.000 0.480 105 A N 1.256 124.032 122.820 -0.074 0.000 2.220 105 A HA 0.306 4.624 4.320 -0.003 0.000 0.211 105 A C 1.136 178.674 177.584 -0.077 0.000 1.176 105 A CA 0.663 52.666 52.037 -0.058 0.000 0.834 105 A CB -0.201 18.801 19.000 0.004 0.000 0.868 105 A HN 0.934 nan 8.150 nan 0.000 0.488 106 D N -1.710 118.629 120.400 -0.101 0.000 2.567 106 D HA 0.114 4.753 4.640 -0.003 0.000 0.268 106 D C -0.174 176.121 176.300 -0.010 0.000 1.448 106 D CA 0.166 54.167 54.000 0.001 0.000 0.811 106 D CB -0.640 40.258 40.800 0.163 0.000 1.192 106 D HN 0.242 nan 8.370 nan 0.000 0.488 107 V N 0.524 120.308 119.914 -0.216 0.000 2.435 107 V HA 0.720 4.838 4.120 -0.003 0.000 0.290 107 V C -1.770 174.150 176.094 -0.289 0.000 1.030 107 V CA -0.271 61.984 62.300 -0.074 0.000 0.881 107 V CB 0.989 32.805 31.823 -0.012 0.000 0.983 107 V HN 0.052 nan 8.190 nan 0.000 0.445 108 Y N 4.798 125.174 120.300 0.126 0.000 2.477 108 Y HA 0.581 5.130 4.550 -0.003 0.000 0.347 108 Y C 0.259 176.260 175.900 0.168 0.000 0.981 108 Y CA -0.864 57.265 58.100 0.048 0.000 1.033 108 Y CB 1.959 40.319 38.460 -0.168 0.000 1.245 108 Y HN 0.578 nan 8.280 nan 0.000 0.455 109 I N 4.252 124.968 120.570 0.244 0.000 2.496 109 I HA 0.158 4.326 4.170 -0.003 0.000 0.285 109 I C -0.300 175.966 176.117 0.249 0.000 1.080 109 I CA 0.027 61.466 61.300 0.231 0.000 1.404 109 I CB 0.546 38.614 38.000 0.114 0.000 1.403 109 I HN 0.456 nan 8.210 nan 0.000 0.539 110 I N 7.627 128.369 120.570 0.287 0.000 2.291 110 I HA 0.264 4.433 4.170 -0.003 0.000 0.290 110 I C 0.030 176.278 176.117 0.218 0.000 1.050 110 I CA -0.380 61.014 61.300 0.157 0.000 1.245 110 I CB 0.210 38.194 38.000 -0.027 0.000 1.405 110 I HN 0.482 nan 8.210 nan 0.000 0.478 111 R N 5.161 125.811 120.500 0.250 0.000 2.346 111 R HA 0.683 5.022 4.340 -0.003 0.000 0.311 111 R C -0.360 176.152 176.300 0.354 0.000 0.983 111 R CA -0.626 55.625 56.100 0.252 0.000 0.880 111 R CB 1.814 32.209 30.300 0.158 0.000 1.100 111 R HN 0.642 nan 8.270 nan 0.000 0.453 112 A N 5.164 128.169 122.820 0.308 0.000 2.280 112 A HA 0.417 4.735 4.320 -0.003 0.000 0.320 112 A C -2.251 175.330 177.584 -0.005 0.000 1.366 112 A CA -1.916 50.246 52.037 0.209 0.000 0.938 112 A CB 0.233 19.365 19.000 0.221 0.000 1.157 112 A HN 0.419 nan 8.150 nan 0.000 0.536 113 P HA 0.227 nan 4.420 nan 0.000 0.262 113 P C -0.402 176.846 177.300 -0.087 0.000 1.182 113 P CA 0.486 63.561 63.100 -0.042 0.000 0.761 113 P CB 0.478 32.161 31.700 -0.027 0.000 0.795 114 I N 1.401 121.914 120.570 -0.095 0.000 3.095 114 I HA 0.153 4.321 4.170 -0.003 0.000 0.310 114 I C 0.835 176.918 176.117 -0.057 0.000 1.196 114 I CA -0.918 60.319 61.300 -0.105 0.000 0.985 114 I CB 2.156 40.047 38.000 -0.181 0.000 1.250 114 I HN 0.110 nan 8.210 nan 0.000 0.446 115 Q N 2.317 122.097 119.800 -0.034 0.000 1.889 115 Q HA -0.019 4.319 4.340 -0.003 0.000 0.211 115 Q C 0.095 176.091 176.000 -0.008 0.000 0.988 115 Q CA 1.295 57.090 55.803 -0.014 0.000 0.861 115 Q CB -0.580 28.157 28.738 -0.003 0.000 0.922 115 Q HN 0.461 nan 8.270 nan 0.000 0.425 116 R N 0.295 120.799 120.500 0.007 0.000 3.506 116 R HA -0.126 4.212 4.340 -0.003 0.000 0.162 116 R C -0.706 175.603 176.300 0.013 0.000 0.702 116 R CA 0.137 56.250 56.100 0.021 0.000 0.882 116 R CB -0.426 29.904 30.300 0.050 0.000 1.058 116 R HN 0.002 nan 8.270 nan 0.000 0.311 117 V N 3.169 123.094 119.914 0.019 0.000 2.732 117 V HA 0.365 4.484 4.120 -0.003 0.000 0.297 117 V C 1.665 177.775 176.094 0.026 0.000 1.060 117 V CA 0.711 63.022 62.300 0.018 0.000 1.038 117 V CB 1.460 33.293 31.823 0.016 0.000 1.003 117 V HN 1.023 nan 8.190 nan 0.000 0.481 118 G N 3.392 112.207 108.800 0.025 0.000 2.187 118 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.261 118 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.261 118 G C -0.096 174.832 174.900 0.048 0.000 1.000 118 G CA 0.366 45.486 45.100 0.034 0.000 0.718 118 G HN 0.832 nan 8.290 nan 0.000 0.519 119 V N -0.426 119.511 119.914 0.038 0.000 2.656 119 V HA 0.684 4.803 4.120 -0.003 0.000 0.307 119 V C -0.689 175.399 176.094 -0.009 0.000 1.051 119 V CA -0.826 61.498 62.300 0.040 0.000 0.893 119 V CB 2.186 34.041 31.823 0.053 0.000 0.999 119 V HN 0.242 nan 8.190 nan 0.000 0.426 120 D N 2.345 122.755 120.400 0.016 0.000 2.492 120 D HA 0.574 5.212 4.640 -0.003 0.000 0.248 120 D C -0.962 175.319 176.300 -0.032 0.000 1.101 120 D CA -0.152 53.852 54.000 0.007 0.000 0.840 120 D CB 2.096 42.940 40.800 0.074 0.000 1.209 120 D HN 0.295 nan 8.370 nan 0.000 0.524 121 V N 4.113 123.929 119.914 -0.162 0.000 2.394 121 V HA 0.442 4.560 4.120 -0.003 0.000 0.282 121 V C 0.095 176.249 176.094 0.100 0.000 1.031 121 V CA -0.462 61.698 62.300 -0.234 0.000 0.881 121 V CB 1.316 32.820 31.823 -0.532 0.000 0.982 121 V HN 0.499 nan 8.190 nan 0.000 0.451 122 E N 2.855 123.204 120.200 0.247 0.000 2.317 122 E HA 0.528 4.876 4.350 -0.003 0.000 0.270 122 E C -1.379 175.397 176.600 0.292 0.000 0.885 122 E CA -0.926 55.652 56.400 0.296 0.000 0.760 122 E CB 2.844 32.730 29.700 0.310 0.000 1.227 122 E HN 0.392 nan 8.360 nan 0.000 0.434 123 V N 2.236 122.295 119.914 0.241 0.000 2.470 123 V HA 0.423 4.542 4.120 -0.003 0.000 0.276 123 V C 0.562 176.867 176.094 0.351 0.000 1.040 123 V CA 0.335 62.700 62.300 0.108 0.000 1.008 123 V CB 0.757 32.521 31.823 -0.099 0.000 0.990 123 V HN 0.796 nan 8.190 nan 0.000 0.477 124 G N 3.821 112.747 108.800 0.210 0.000 3.211 124 G HA2 0.756 4.715 3.960 -0.003 0.000 0.262 124 G HA3 0.756 4.715 3.960 -0.003 0.000 0.262 124 G C -1.321 173.667 174.900 0.146 0.000 1.352 124 G CA -0.594 44.631 45.100 0.208 0.000 1.004 124 G HN 0.548 nan 8.290 nan 0.000 0.559 125 V N -0.219 119.730 119.914 0.058 0.000 2.841 125 V HA 0.645 4.763 4.120 -0.003 0.000 0.310 125 V C -0.787 175.302 176.094 -0.009 0.000 1.090 125 V CA -0.650 61.664 62.300 0.023 0.000 0.930 125 V CB 1.797 33.618 31.823 -0.003 0.000 1.014 125 V HN 0.811 nan 8.190 nan 0.000 0.425 126 Q N 2.190 121.980 119.800 -0.016 0.000 2.275 126 Q HA 0.530 4.868 4.340 -0.003 0.000 0.266 126 Q C 0.373 176.359 176.000 -0.022 0.000 1.002 126 Q CA 0.117 55.908 55.803 -0.020 0.000 0.761 126 Q CB 1.709 30.436 28.738 -0.018 0.000 1.255 126 Q HN 1.420 nan 8.270 nan 0.000 0.446 127 G N 4.828 113.614 108.800 -0.024 0.000 2.371 127 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.299 127 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.299 127 G C 0.219 175.104 174.900 -0.026 0.000 1.014 127 G CA 0.617 45.703 45.100 -0.023 0.000 1.097 127 G HN 1.016 nan 8.290 nan 0.000 0.512 128 N N -2.222 116.459 118.700 -0.032 0.000 2.753 128 N HA -0.187 4.551 4.740 -0.003 0.000 0.251 128 N C 0.271 175.760 175.510 -0.035 0.000 1.097 128 N CA 1.858 54.886 53.050 -0.037 0.000 0.786 128 N CB -1.104 37.356 38.487 -0.046 0.000 1.137 128 N HN 0.686 nan 8.380 nan 0.000 0.566 129 T N 1.480 116.016 114.554 -0.031 0.000 2.807 129 T HA 0.499 4.848 4.350 -0.003 0.000 0.279 129 T C 0.320 174.988 174.700 -0.055 0.000 0.993 129 T CA -0.605 61.469 62.100 -0.044 0.000 0.970 129 T CB 1.912 70.758 68.868 -0.038 0.000 0.950 129 T HN -0.008 nan 8.240 nan 0.000 0.441 130 L N 4.410 125.571 121.223 -0.104 0.000 2.455 130 L HA 0.457 4.795 4.340 -0.003 0.000 0.272 130 L C 0.306 177.043 176.870 -0.221 0.000 1.174 130 L CA 0.376 55.118 54.840 -0.164 0.000 0.869 130 L CB 0.304 42.126 42.059 -0.395 0.000 1.130 130 L HN 0.526 nan 8.230 nan 0.000 0.474 131 V N 0.392 120.188 119.914 -0.198 0.000 3.159 131 V HA 0.530 4.648 4.120 -0.003 0.000 0.308 131 V C -1.105 174.850 176.094 -0.232 0.000 1.190 131 V CA -1.139 61.046 62.300 -0.191 0.000 1.037 131 V CB 1.661 33.464 31.823 -0.035 0.000 1.060 131 V HN 0.445 nan 8.190 nan 0.000 0.437 132 Y N 1.818 122.180 120.300 0.103 0.000 2.365 132 Y HA 0.596 5.144 4.550 -0.003 0.000 0.340 132 Y C 0.681 176.709 175.900 0.213 0.000 1.016 132 Y CA -0.211 57.988 58.100 0.165 0.000 1.196 132 Y CB 1.037 39.612 38.460 0.192 0.000 1.167 132 Y HN 0.411 nan 8.280 nan 0.000 0.509 133 K N 4.943 125.518 120.400 0.292 0.000 2.235 133 K HA 0.361 4.680 4.320 -0.003 0.000 0.266 133 K C -1.169 175.523 176.600 0.155 0.000 0.980 133 K CA -0.584 55.785 56.287 0.138 0.000 0.849 133 K CB 1.414 33.941 32.500 0.046 0.000 1.098 133 K HN 0.559 nan 8.250 nan 0.000 0.445 134 F N 2.853 122.637 119.950 -0.276 0.000 2.410 134 F HA 0.403 4.929 4.527 -0.002 0.000 0.349 134 F C 0.052 175.642 175.800 -0.350 0.000 1.117 134 F CA -0.819 57.080 58.000 -0.169 0.000 1.104 134 F CB 0.824 39.760 39.000 -0.106 0.000 1.122 134 F HN 0.346 nan 8.300 nan 0.000 0.483 135 F N 3.550 123.580 119.950 0.133 0.000 2.577 135 F HA 0.486 5.011 4.527 -0.003 0.000 0.318 135 F C -2.270 173.567 175.800 0.063 0.000 1.065 135 F CA -2.421 55.631 58.000 0.086 0.000 0.929 135 F CB 1.969 40.996 39.000 0.045 0.000 1.237 135 F HN 0.182 nan 8.300 nan 0.000 0.468 136 P HA 0.167 nan 4.420 nan 0.000 0.284 136 P C -0.686 176.693 177.300 0.132 0.000 1.253 136 P CA -0.276 62.916 63.100 0.153 0.000 0.800 136 P CB 1.835 33.606 31.700 0.119 0.000 0.961 137 V N 4.040 124.006 119.914 0.086 0.000 2.229 137 V HA 0.002 4.121 4.120 -0.003 0.000 0.245 137 V C 1.112 177.234 176.094 0.046 0.000 1.243 137 V CA 0.516 62.849 62.300 0.056 0.000 1.176 137 V CB -0.743 31.103 31.823 0.040 0.000 1.323 137 V HN 0.628 nan 8.190 nan 0.000 0.499 138 D N 1.972 122.401 120.400 0.049 0.000 2.369 138 D HA 0.140 4.778 4.640 -0.003 0.000 0.211 138 D C 1.559 177.876 176.300 0.029 0.000 1.077 138 D CA 0.587 54.612 54.000 0.042 0.000 0.842 138 D CB 0.388 41.220 40.800 0.053 0.000 0.947 138 D HN 0.562 nan 8.370 nan 0.000 0.509 139 G N 0.703 109.516 108.800 0.021 0.000 2.155 139 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.257 139 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.257 139 G C 1.156 176.066 174.900 0.016 0.000 0.983 139 G CA 1.034 46.143 45.100 0.015 0.000 0.676 139 G HN 0.669 nan 8.290 nan 0.000 0.528 140 S N -0.737 114.976 115.700 0.021 0.000 2.461 140 S HA 0.338 4.806 4.470 -0.003 0.000 0.228 140 S C 2.378 176.998 174.600 0.033 0.000 1.005 140 S CA 1.401 59.618 58.200 0.027 0.000 0.942 140 S CB -0.133 63.087 63.200 0.035 0.000 0.776 140 S HN 2.347 nan 8.310 nan 0.000 0.514 141 G N 1.000 109.817 108.800 0.028 0.000 2.153 141 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.252 141 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.252 141 G C 0.444 175.425 174.900 0.134 0.000 0.994 141 G CA 0.082 45.216 45.100 0.058 0.000 0.698 141 G HN 1.071 nan 8.290 nan 0.000 0.521 142 G N -0.765 108.061 108.800 0.044 0.000 2.667 142 G HA2 0.408 4.366 3.960 -0.003 0.000 0.250 142 G HA3 0.408 4.366 3.960 -0.003 0.000 0.250 142 G C -0.020 174.709 174.900 -0.285 0.000 1.212 142 G CA 0.298 45.384 45.100 -0.023 0.000 0.874 142 G HN 0.277 nan 8.290 nan 0.000 0.561 143 D N -0.148 119.891 120.400 -0.602 0.000 2.455 143 D HA 0.235 4.873 4.640 -0.003 0.000 0.241 143 D C 0.439 176.440 176.300 -0.499 0.000 1.138 143 D CA 0.380 53.881 54.000 -0.832 0.000 0.877 143 D CB 0.493 40.922 40.800 -0.619 0.000 1.187 143 D HN 0.091 nan 8.370 nan 0.000 0.451 144 R N 3.255 123.488 120.500 -0.445 0.000 2.771 144 R HA 0.476 4.814 4.340 -0.003 0.000 0.274 144 R C -2.468 173.691 176.300 -0.235 0.000 0.987 144 R CA -1.839 53.973 56.100 -0.480 0.000 0.908 144 R CB 1.661 31.665 30.300 -0.492 0.000 1.213 144 R HN 0.346 nan 8.270 nan 0.000 0.468 145 P HA 0.396 nan 4.420 nan 0.000 0.278 145 P C -1.113 176.133 177.300 -0.090 0.000 1.238 145 P CA -0.238 62.804 63.100 -0.097 0.000 0.794 145 P CB 1.346 33.070 31.700 0.040 0.000 0.955 146 A N 1.874 124.541 122.820 -0.256 0.000 2.588 146 A HA 0.771 5.089 4.320 -0.003 0.000 0.290 146 A C -2.219 175.064 177.584 -0.501 0.000 1.136 146 A CA -0.607 51.349 52.037 -0.136 0.000 0.681 146 A CB 1.136 20.112 19.000 -0.041 0.000 1.282 146 A HN 0.483 nan 8.150 nan 0.000 0.421 147 W N 0.131 121.481 121.300 0.084 0.000 2.900 147 W HA 0.656 5.314 4.660 -0.002 0.000 0.336 147 W C 0.180 176.801 176.519 0.170 0.000 1.064 147 W CA -0.298 57.076 57.345 0.049 0.000 1.237 147 W CB 1.686 31.142 29.460 -0.007 0.000 1.391 147 W HN 0.746 nan 8.180 nan 0.000 0.468 148 R N 3.063 123.682 120.500 0.199 0.000 2.248 148 R HA 0.393 4.732 4.340 -0.003 0.000 0.328 148 R C -1.055 175.433 176.300 0.313 0.000 1.067 148 R CA -0.341 55.910 56.100 0.252 0.000 0.924 148 R CB 0.224 30.594 30.300 0.116 0.000 1.013 148 R HN 0.481 nan 8.270 nan 0.000 0.454 149 F N 3.627 123.710 119.950 0.222 0.000 2.375 149 F HA 0.177 4.703 4.527 -0.001 0.000 0.362 149 F C 0.563 176.572 175.800 0.348 0.000 1.129 149 F CA -0.364 57.754 58.000 0.197 0.000 1.154 149 F CB 1.584 40.499 39.000 -0.142 0.000 1.205 149 F HN 0.425 nan 8.300 nan 0.000 0.513 150 T N 1.014 115.881 114.554 0.522 0.000 2.807 150 T HA 0.488 4.836 4.350 -0.003 0.000 0.279 150 T C -0.223 174.695 174.700 0.364 0.000 0.993 150 T CA -1.100 61.251 62.100 0.418 0.000 0.970 150 T CB 1.434 70.471 68.868 0.281 0.000 0.950 150 T HN 0.434 nan 8.240 nan 0.000 0.441 151 R N 1.569 122.187 120.500 0.197 0.000 2.585 151 R HA 0.273 4.612 4.340 -0.003 0.000 0.275 151 R C 0.393 176.651 176.300 -0.070 0.000 1.018 151 R CA 0.145 56.161 56.100 -0.141 0.000 1.072 151 R CB 0.237 30.477 30.300 -0.100 0.000 0.953 151 R HN 0.832 nan 8.270 nan 0.000 0.419 152 E N 0.000 120.120 120.200 -0.133 0.000 2.725 152 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 152 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 152 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440