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 1gtz_1_H DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 S N 0.750 116.456 115.700 0.009 0.000 2.645 3 S HA 0.258 4.814 4.470 0.143 0.000 0.266 3 S C 0.951 175.558 174.600 0.012 0.000 1.258 3 S CA -0.677 57.531 58.200 0.012 0.000 0.990 3 S CB 0.735 63.942 63.200 0.012 0.000 0.967 3 S HN 0.482 nan 8.310 nan 0.000 0.556 4 L N 1.174 122.408 121.223 0.019 0.000 2.191 4 L HA 0.062 4.488 4.340 0.143 0.000 0.212 4 L C 2.768 179.650 176.870 0.020 0.000 1.103 4 L CA 1.983 56.838 54.840 0.024 0.000 0.769 4 L CB -1.356 40.728 42.059 0.041 0.000 0.908 4 L HN 0.970 nan 8.230 nan 0.000 0.438 5 A N -0.848 121.983 122.820 0.019 0.000 1.968 5 A HA -0.171 4.235 4.320 0.143 0.000 0.217 5 A C 2.100 179.683 177.584 -0.001 0.000 1.169 5 A CA 1.770 53.814 52.037 0.012 0.000 0.638 5 A CB -0.637 18.371 19.000 0.012 0.000 0.812 5 A HN 0.576 nan 8.150 nan 0.000 0.446 6 N N -0.960 117.737 118.700 -0.005 0.000 2.376 6 N HA 0.308 5.134 4.740 0.143 0.000 0.177 6 N C 0.214 175.703 175.510 -0.036 0.000 1.024 6 N CA 0.437 53.477 53.050 -0.016 0.000 0.893 6 N CB 0.131 38.612 38.487 -0.011 0.000 0.980 6 N HN 0.481 nan 8.380 nan 0.000 0.439 7 A N 0.655 123.451 122.820 -0.040 0.000 2.594 7 A HA 0.462 4.868 4.320 0.143 0.000 0.295 7 A C -2.756 174.784 177.584 -0.074 0.000 1.071 7 A CA -1.256 50.728 52.037 -0.089 0.000 0.685 7 A CB 1.246 20.185 19.000 -0.102 0.000 1.285 7 A HN -0.177 nan 8.150 nan 0.000 0.405 8 P HA 0.351 nan 4.420 nan 0.000 0.272 8 P C -0.550 176.796 177.300 0.076 0.000 1.223 8 P CA 0.052 63.135 63.100 -0.030 0.000 0.784 8 P CB 0.470 32.146 31.700 -0.040 0.000 0.923 9 I N 2.274 122.910 120.570 0.109 0.000 2.471 9 I HA 0.172 4.428 4.170 0.143 0.000 0.286 9 I C 1.261 177.482 176.117 0.174 0.000 1.079 9 I CA -0.262 61.118 61.300 0.133 0.000 1.398 9 I CB 0.225 38.279 38.000 0.091 0.000 1.403 9 I HN 0.257 nan 8.210 nan 0.000 0.530 10 M N 7.734 127.418 119.600 0.140 0.000 2.146 10 M HA 0.391 4.957 4.480 0.143 0.000 0.352 10 M C -0.856 175.424 176.300 -0.034 0.000 1.343 10 M CA -0.022 55.267 55.300 -0.017 0.000 1.115 10 M CB 0.411 32.848 32.600 -0.272 0.000 1.657 10 M HN 0.477 nan 8.290 nan 0.000 0.471 11 I N 7.345 127.874 120.570 -0.068 0.000 2.371 11 I HA 0.296 4.552 4.170 0.143 0.000 0.282 11 I C -0.997 174.938 176.117 -0.303 0.000 1.031 11 I CA -0.458 60.769 61.300 -0.122 0.000 1.180 11 I CB 0.768 38.743 38.000 -0.041 0.000 1.336 11 I HN 0.638 nan 8.210 nan 0.000 0.467 12 L N 6.613 127.734 121.223 -0.169 0.000 2.317 12 L HA 0.544 4.970 4.340 0.143 0.000 0.281 12 L C -0.297 176.522 176.870 -0.084 0.000 1.024 12 L CA -0.623 54.148 54.840 -0.116 0.000 0.810 12 L CB 1.381 43.453 42.059 0.021 0.000 1.240 12 L HN 0.536 nan 8.230 nan 0.000 0.427 13 N N 1.662 120.320 118.700 -0.069 0.000 2.354 13 N HA 0.381 5.207 4.740 0.143 0.000 0.287 13 N C -0.095 175.435 175.510 0.033 0.000 1.016 13 N CA -0.258 52.779 53.050 -0.021 0.000 0.871 13 N CB 2.700 41.136 38.487 -0.086 0.000 1.299 13 N HN 0.780 nan 8.380 nan 0.000 0.482 14 G N 1.673 110.482 108.800 0.016 0.000 2.494 14 G HA2 0.317 4.363 3.960 0.143 0.000 0.270 14 G HA3 0.317 4.363 3.960 0.143 0.000 0.270 14 G C -2.451 172.394 174.900 -0.091 0.000 1.423 14 G CA -0.723 44.373 45.100 -0.007 0.000 1.055 14 G HN 0.280 nan 8.290 nan 0.000 0.536 15 P HA 0.063 nan 4.420 nan 0.000 0.272 15 P C -0.240 176.945 177.300 -0.190 0.000 1.223 15 P CA 0.042 62.987 63.100 -0.258 0.000 0.784 15 P CB 0.810 32.212 31.700 -0.498 0.000 0.923 16 N N -0.321 118.292 118.700 -0.145 0.000 2.929 16 N HA -0.179 4.647 4.740 0.143 0.000 0.234 16 N C 1.012 176.453 175.510 -0.115 0.000 0.908 16 N CA 0.938 53.916 53.050 -0.120 0.000 0.993 16 N CB -1.699 36.711 38.487 -0.128 0.000 1.075 16 N HN 0.431 nan 8.380 nan 0.000 0.603 17 L N 1.878 123.041 121.223 -0.099 0.000 2.478 17 L HA -0.024 4.402 4.340 0.143 0.000 0.223 17 L C 2.163 179.017 176.870 -0.027 0.000 1.140 17 L CA 0.831 55.627 54.840 -0.073 0.000 0.842 17 L CB -0.369 41.669 42.059 -0.036 0.000 0.953 17 L HN 0.340 nan 8.230 nan 0.000 0.452 18 N N 1.094 119.784 118.700 -0.017 0.000 2.272 18 N HA -0.211 4.615 4.740 0.143 0.000 0.185 18 N C 1.410 176.917 175.510 -0.005 0.000 1.014 18 N CA 1.306 54.360 53.050 0.006 0.000 0.870 18 N CB -0.320 38.173 38.487 0.010 0.000 0.975 18 N HN 0.416 nan 8.380 nan 0.000 0.433 19 L N 0.600 121.808 121.223 -0.024 0.000 2.629 19 L HA 0.251 4.676 4.340 0.143 0.000 0.230 19 L C 0.414 177.273 176.870 -0.019 0.000 1.151 19 L CA -0.629 54.200 54.840 -0.018 0.000 0.924 19 L CB -0.230 41.816 42.059 -0.021 0.000 1.137 19 L HN 0.072 nan 8.230 nan 0.000 0.457 20 L N 1.133 122.339 121.223 -0.027 0.000 2.559 20 L HA 0.241 4.667 4.340 0.143 0.000 0.274 20 L C 1.219 178.097 176.870 0.012 0.000 1.205 20 L CA 1.431 56.261 54.840 -0.017 0.000 0.907 20 L CB 0.445 42.496 42.059 -0.012 0.000 1.153 20 L HN 0.340 nan 8.230 nan 0.000 0.490 21 G N 2.743 111.567 108.800 0.039 0.000 2.241 21 G HA2 -0.310 3.736 3.960 0.143 0.000 0.244 21 G HA3 -0.310 3.736 3.960 0.143 0.000 0.244 21 G C 0.841 175.761 174.900 0.032 0.000 0.998 21 G CA 0.611 45.733 45.100 0.036 0.000 0.621 21 G HN 0.635 nan 8.290 nan 0.000 0.519 22 Q N -0.262 119.555 119.800 0.029 0.000 2.442 22 Q HA 0.624 5.050 4.340 0.143 0.000 0.228 22 Q C 1.217 177.240 176.000 0.037 0.000 0.902 22 Q CA 0.811 56.630 55.803 0.026 0.000 0.933 22 Q CB 0.794 29.541 28.738 0.016 0.000 1.071 22 Q HN 0.847 nan 8.270 nan 0.000 0.562 23 A N 0.734 123.584 122.820 0.049 0.000 2.355 23 A HA 0.355 4.761 4.320 0.143 0.000 0.324 23 A C -0.703 176.956 177.584 0.125 0.000 1.117 23 A CA -0.485 51.592 52.037 0.067 0.000 0.785 23 A CB 0.846 19.877 19.000 0.052 0.000 1.254 23 A HN 0.262 nan 8.150 nan 0.000 0.453 24 Q N 0.137 120.010 119.800 0.121 0.000 2.426 24 Q HA -0.166 4.260 4.340 0.143 0.000 0.359 24 Q C -1.585 174.503 176.000 0.147 0.000 1.381 24 Q CA 0.582 56.469 55.803 0.140 0.000 1.060 24 Q CB -1.027 27.845 28.738 0.223 0.000 1.253 24 Q HN 0.696 nan 8.270 nan 0.000 0.363 25 P HA -0.211 nan 4.420 nan 0.000 0.221 25 P C 1.150 178.472 177.300 0.038 0.000 1.150 25 P CA 1.414 64.561 63.100 0.079 0.000 0.800 25 P CB 0.075 31.806 31.700 0.053 0.000 0.787 26 E N 0.463 120.667 120.200 0.008 0.000 2.338 26 E HA -0.096 4.340 4.350 0.143 0.000 0.197 26 E C 1.889 178.442 176.600 -0.079 0.000 1.007 26 E CA 0.846 57.231 56.400 -0.025 0.000 0.849 26 E CB -0.892 28.794 29.700 -0.023 0.000 0.774 26 E HN 0.337 nan 8.360 nan 0.000 0.506 27 I N -1.069 119.413 120.570 -0.147 0.000 2.729 27 I HA -0.058 4.198 4.170 0.143 0.000 0.256 27 I C 1.392 177.270 176.117 -0.397 0.000 1.115 27 I CA 0.544 61.614 61.300 -0.383 0.000 1.446 27 I CB 0.034 37.612 38.000 -0.704 0.000 1.176 27 I HN -0.064 nan 8.210 nan 0.000 0.446 28 Y N 0.938 121.256 120.300 0.030 0.000 2.467 28 Y HA 0.486 5.117 4.550 0.136 0.000 0.250 28 Y C 1.131 177.054 175.900 0.039 0.000 1.155 28 Y CA 0.163 58.288 58.100 0.042 0.000 1.249 28 Y CB 0.504 38.994 38.460 0.050 0.000 1.146 28 Y HN 0.195 nan 8.280 nan 0.000 0.524 29 G N 0.041 108.926 108.800 0.141 0.000 2.655 29 G HA2 -0.187 3.859 3.960 0.143 0.000 0.680 29 G HA3 -0.187 3.859 3.960 0.143 0.000 0.680 29 G C 0.269 175.218 174.900 0.082 0.000 1.302 29 G CA -0.189 44.966 45.100 0.091 0.000 0.872 29 G HN 0.031 nan 8.290 nan 0.000 0.540 30 S N 0.217 115.947 115.700 0.051 0.000 2.539 30 S HA 0.247 4.803 4.470 0.143 0.000 0.221 30 S C 0.298 174.911 174.600 0.022 0.000 0.987 30 S CA 0.108 58.329 58.200 0.036 0.000 0.929 30 S CB 0.225 63.440 63.200 0.024 0.000 0.832 30 S HN 0.601 nan 8.310 nan 0.000 0.492 31 D N 3.319 123.732 120.400 0.021 0.000 2.341 31 D HA 0.237 4.963 4.640 0.143 0.000 0.245 31 D C 0.719 177.015 176.300 -0.006 0.000 1.106 31 D CA 0.362 54.361 54.000 -0.002 0.000 0.905 31 D CB 1.267 42.062 40.800 -0.010 0.000 1.202 31 D HN 0.290 nan 8.370 nan 0.000 0.426 32 T N -1.264 113.273 114.554 -0.029 0.000 2.884 32 T HA 0.190 4.626 4.350 0.143 0.000 0.277 32 T C 1.170 175.836 174.700 -0.058 0.000 0.976 32 T CA -0.767 61.315 62.100 -0.031 0.000 0.956 32 T CB 0.851 69.699 68.868 -0.034 0.000 1.113 32 T HN 0.081 nan 8.240 nan 0.000 0.554 33 L N 0.862 122.062 121.223 -0.039 0.000 2.201 33 L HA 0.209 4.635 4.340 0.143 0.000 0.212 33 L C 2.741 179.515 176.870 -0.160 0.000 1.105 33 L CA 1.943 56.766 54.840 -0.029 0.000 0.775 33 L CB -1.453 40.654 42.059 0.079 0.000 0.913 33 L HN 0.945 nan 8.230 nan 0.000 0.440 34 A N -0.914 121.821 122.820 -0.141 0.000 1.898 34 A HA -0.184 4.222 4.320 0.143 0.000 0.216 34 A C 1.962 179.404 177.584 -0.236 0.000 1.181 34 A CA 1.680 53.596 52.037 -0.201 0.000 0.620 34 A CB -0.608 18.321 19.000 -0.119 0.000 0.819 34 A HN 0.447 nan 8.150 nan 0.000 0.442 35 D N 0.043 120.341 120.400 -0.170 0.000 2.104 35 D HA -0.133 4.593 4.640 0.143 0.000 0.194 35 D C 2.091 178.265 176.300 -0.210 0.000 0.994 35 D CA 1.628 55.537 54.000 -0.152 0.000 0.830 35 D CB -0.633 40.109 40.800 -0.097 0.000 0.959 35 D HN 0.226 nan 8.370 nan 0.000 0.452 36 V N 1.127 120.883 119.914 -0.264 0.000 2.295 36 V HA -0.245 3.961 4.120 0.143 0.000 0.246 36 V C 2.512 178.322 176.094 -0.474 0.000 1.049 36 V CA 1.975 64.072 62.300 -0.339 0.000 1.024 36 V CB -0.535 31.036 31.823 -0.420 0.000 0.648 36 V HN 0.236 nan 8.190 nan 0.000 0.447 37 E N 0.385 120.077 120.200 -0.847 0.000 2.058 37 E HA -0.246 4.190 4.350 0.143 0.000 0.194 37 E C 2.239 178.567 176.600 -0.453 0.000 0.997 37 E CA 1.482 57.225 56.400 -1.096 0.000 0.801 37 E CB -0.298 28.573 29.700 -1.381 0.000 0.746 37 E HN 0.542 nan 8.360 nan 0.000 0.450 38 A N 1.239 123.863 122.820 -0.327 0.000 1.892 38 A HA -0.204 4.202 4.320 0.143 0.000 0.218 38 A C 2.258 179.765 177.584 -0.127 0.000 1.188 38 A CA 1.560 53.487 52.037 -0.184 0.000 0.631 38 A CB -0.872 18.040 19.000 -0.147 0.000 0.822 38 A HN 0.358 nan 8.150 nan 0.000 0.447 39 L N -0.806 120.342 121.223 -0.124 0.000 2.013 39 L HA -0.311 4.115 4.340 0.143 0.000 0.212 39 L C 2.809 179.662 176.870 -0.028 0.000 1.073 39 L CA 1.730 56.530 54.840 -0.067 0.000 0.753 39 L CB -0.764 41.256 42.059 -0.066 0.000 0.890 39 L HN 0.535 nan 8.230 nan 0.000 0.432 40 C N -1.349 117.929 119.300 -0.036 0.000 2.453 40 C HA -0.108 4.438 4.460 0.143 0.000 0.277 40 C C 2.812 177.821 174.990 0.033 0.000 1.262 40 C CA 0.292 59.336 59.018 0.042 0.000 1.718 40 C CB -0.509 27.302 27.740 0.119 0.000 2.031 40 C HN 0.347 nan 8.230 nan 0.000 0.480 41 V N 1.523 121.427 119.914 -0.016 0.000 2.324 41 V HA -0.282 3.924 4.120 0.143 0.000 0.250 41 V C 2.554 178.653 176.094 0.010 0.000 1.060 41 V CA 2.359 64.655 62.300 -0.006 0.000 1.042 41 V CB -0.693 31.104 31.823 -0.043 0.000 0.650 41 V HN 0.621 nan 8.190 nan 0.000 0.450 42 K N 0.208 120.608 120.400 -0.000 0.000 2.057 42 K HA -0.124 4.282 4.320 0.143 0.000 0.206 42 K C 2.186 178.809 176.600 0.038 0.000 1.050 42 K CA 1.467 57.759 56.287 0.008 0.000 0.935 42 K CB -0.319 32.177 32.500 -0.007 0.000 0.715 42 K HN 0.398 nan 8.250 nan 0.000 0.439 43 A N 1.081 123.939 122.820 0.063 0.000 1.933 43 A HA -0.066 4.340 4.320 0.143 0.000 0.218 43 A C 2.313 180.006 177.584 0.182 0.000 1.175 43 A CA 1.773 53.883 52.037 0.121 0.000 0.628 43 A CB -0.723 18.353 19.000 0.127 0.000 0.814 43 A HN 0.499 nan 8.150 nan 0.000 0.444 44 A N -0.246 122.655 122.820 0.136 0.000 1.930 44 A HA 0.241 4.647 4.320 0.143 0.000 0.217 44 A C 2.446 180.108 177.584 0.129 0.000 1.175 44 A CA 1.764 53.888 52.037 0.144 0.000 0.627 44 A CB -0.867 18.190 19.000 0.095 0.000 0.815 44 A HN 1.010 nan 8.150 nan 0.000 0.443 45 A N -0.097 122.768 122.820 0.075 0.000 1.969 45 A HA 0.205 4.611 4.320 0.143 0.000 0.218 45 A C 2.384 179.977 177.584 0.015 0.000 1.169 45 A CA 1.741 53.801 52.037 0.039 0.000 0.635 45 A CB -0.822 18.188 19.000 0.016 0.000 0.810 45 A HN 1.033 nan 8.150 nan 0.000 0.445 46 A N -1.540 121.274 122.820 -0.010 0.000 2.070 46 A HA -0.139 4.267 4.320 0.143 0.000 0.220 46 A C 1.678 179.106 177.584 -0.260 0.000 1.159 46 A CA 1.279 53.236 52.037 -0.133 0.000 0.656 46 A CB -0.643 18.261 19.000 -0.160 0.000 0.800 46 A HN 0.671 nan 8.150 nan 0.000 0.453 47 H N -1.462 117.621 119.070 0.021 0.000 2.542 47 H HA 0.278 4.920 4.556 0.144 0.000 0.283 47 H C 1.413 176.751 175.328 0.016 0.000 1.059 47 H CA 0.377 56.437 56.048 0.021 0.000 1.162 47 H CB 0.077 29.856 29.762 0.028 0.000 1.539 47 H HN 0.586 nan 8.280 nan 0.000 0.543 48 G N 1.218 110.064 108.800 0.076 0.000 2.198 48 G HA2 -0.233 3.813 3.960 0.143 0.000 0.260 48 G HA3 -0.233 3.813 3.960 0.143 0.000 0.260 48 G C 0.588 175.522 174.900 0.056 0.000 1.025 48 G CA 0.380 45.511 45.100 0.051 0.000 0.769 48 G HN 0.697 nan 8.290 nan 0.000 0.507 49 G N -1.586 107.259 108.800 0.076 0.000 2.932 49 G HA2 1.006 5.052 3.960 0.143 0.000 0.283 49 G HA3 1.006 5.052 3.960 0.143 0.000 0.283 49 G C -0.117 174.811 174.900 0.048 0.000 1.336 49 G CA 0.520 45.656 45.100 0.060 0.000 1.056 49 G HN 1.362 nan 8.290 nan 0.000 0.522 50 T N -3.094 111.484 114.554 0.039 0.000 2.865 50 T HA 0.734 5.170 4.350 0.143 0.000 0.294 50 T C -0.474 174.258 174.700 0.053 0.000 1.119 50 T CA -0.334 61.787 62.100 0.035 0.000 1.007 50 T CB 1.339 70.216 68.868 0.015 0.000 1.225 50 T HN 1.598 nan 8.240 nan 0.000 0.515 51 V N -1.493 118.458 119.914 0.061 0.000 3.001 51 V HA 0.842 5.048 4.120 0.143 0.000 0.314 51 V C -1.587 174.566 176.094 0.099 0.000 1.099 51 V CA -0.837 61.522 62.300 0.098 0.000 0.989 51 V CB 2.021 33.923 31.823 0.132 0.000 1.040 51 V HN 1.020 nan 8.190 nan 0.000 0.434 52 D N 2.365 122.840 120.400 0.125 0.000 2.446 52 D HA 0.359 5.085 4.640 0.143 0.000 0.251 52 D C -1.481 174.857 176.300 0.064 0.000 1.137 52 D CA -0.203 53.855 54.000 0.095 0.000 0.890 52 D CB 1.002 41.902 40.800 0.167 0.000 1.071 52 D HN 0.584 nan 8.370 nan 0.000 0.528 53 F N 3.708 123.612 119.950 -0.076 0.000 2.415 53 F HA 0.530 5.142 4.527 0.141 0.000 0.348 53 F C -0.085 175.634 175.800 -0.134 0.000 1.119 53 F CA -0.411 57.538 58.000 -0.085 0.000 1.069 53 F CB 0.656 39.615 39.000 -0.067 0.000 1.124 53 F HN 0.134 nan 8.300 nan 0.000 0.472 54 R N 3.782 124.059 120.500 -0.372 0.000 2.799 54 R HA 0.431 4.857 4.340 0.143 0.000 0.270 54 R C -1.603 174.597 176.300 -0.166 0.000 1.010 54 R CA -1.183 54.742 56.100 -0.292 0.000 0.916 54 R CB 2.328 32.203 30.300 -0.707 0.000 1.228 54 R HN 0.514 nan 8.270 nan 0.000 0.469 55 Q N 1.267 121.124 119.800 0.094 0.000 2.345 55 Q HA 0.485 4.911 4.340 0.143 0.000 0.275 55 Q C -1.823 174.384 176.000 0.344 0.000 1.063 55 Q CA -0.279 55.633 55.803 0.182 0.000 0.819 55 Q CB 2.700 31.500 28.738 0.102 0.000 1.356 55 Q HN 0.605 nan 8.270 nan 0.000 0.418 56 S N 2.533 118.366 115.700 0.221 0.000 2.533 56 S HA 0.442 4.998 4.470 0.143 0.000 0.271 56 S C -0.408 174.178 174.600 -0.024 0.000 1.143 56 S CA -0.489 57.770 58.200 0.097 0.000 0.891 56 S CB 0.960 64.091 63.200 -0.114 0.000 1.105 56 S HN 0.684 nan 8.310 nan 0.000 0.468 57 N N 1.866 120.469 118.700 -0.161 0.000 2.412 57 N HA 0.072 4.898 4.740 0.143 0.000 0.184 57 N C -0.436 174.928 175.510 -0.244 0.000 1.101 57 N CA 0.504 53.390 53.050 -0.274 0.000 0.881 57 N CB -0.055 38.208 38.487 -0.375 0.000 0.969 57 N HN 0.606 nan 8.380 nan 0.000 0.459 58 H N 0.480 119.577 119.070 0.044 0.000 2.488 58 H HA 0.115 4.758 4.556 0.144 0.000 0.322 58 H C 0.916 176.186 175.328 -0.097 0.000 1.078 58 H CA -0.249 55.795 56.048 -0.006 0.000 1.260 58 H CB 2.156 31.843 29.762 -0.126 0.000 1.425 58 H HN 0.177 nan 8.280 nan 0.000 0.471 59 E N 3.031 123.132 120.200 -0.165 0.000 2.085 59 E HA -0.133 4.303 4.350 0.143 0.000 0.194 59 E C 1.940 178.351 176.600 -0.315 0.000 0.994 59 E CA 1.236 57.331 56.400 -0.509 0.000 0.801 59 E CB -0.112 29.105 29.700 -0.805 0.000 0.743 59 E HN 0.898 nan 8.360 nan 0.000 0.453 60 G N 0.593 109.251 108.800 -0.237 0.000 2.422 60 G HA2 -0.299 3.747 3.960 0.143 0.000 0.218 60 G HA3 -0.299 3.747 3.960 0.143 0.000 0.218 60 G C 1.411 176.123 174.900 -0.313 0.000 1.140 60 G CA 0.793 45.751 45.100 -0.238 0.000 0.775 60 G HN 0.396 nan 8.290 nan 0.000 0.545 61 E N -0.085 119.897 120.200 -0.362 0.000 2.107 61 E HA -0.002 4.434 4.350 0.143 0.000 0.191 61 E C 2.420 178.490 176.600 -0.883 0.000 0.982 61 E CA 0.319 56.320 56.400 -0.666 0.000 0.809 61 E CB -0.167 29.107 29.700 -0.709 0.000 0.756 61 E HN 0.439 nan 8.360 nan 0.000 0.459 62 L N 0.189 121.082 121.223 -0.550 0.000 2.093 62 L HA -0.150 4.276 4.340 0.143 0.000 0.208 62 L C 2.459 179.192 176.870 -0.228 0.000 1.085 62 L CA 0.578 55.247 54.840 -0.284 0.000 0.755 62 L CB -0.210 41.780 42.059 -0.114 0.000 0.904 62 L HN 0.104 nan 8.230 nan 0.000 0.435 63 V N -0.398 119.334 119.914 -0.304 0.000 2.343 63 V HA -0.288 3.918 4.120 0.143 0.000 0.247 63 V C 2.061 177.825 176.094 -0.551 0.000 1.051 63 V CA 1.839 63.911 62.300 -0.381 0.000 1.036 63 V CB -0.482 31.121 31.823 -0.368 0.000 0.654 63 V HN 0.416 nan 8.190 nan 0.000 0.451 64 D N -1.093 119.053 120.400 -0.424 0.000 2.144 64 D HA -0.162 4.564 4.640 0.143 0.000 0.199 64 D C 1.935 178.232 176.300 -0.006 0.000 0.984 64 D CA 1.018 54.862 54.000 -0.260 0.000 0.834 64 D CB -0.175 40.501 40.800 -0.206 0.000 0.955 64 D HN 0.519 nan 8.370 nan 0.000 0.465 65 W N 0.806 122.026 121.300 -0.133 0.000 2.436 65 W HA 0.130 4.874 4.660 0.140 0.000 0.284 65 W C 2.239 178.689 176.519 -0.114 0.000 1.225 65 W CA -0.187 57.096 57.345 -0.103 0.000 1.271 65 W CB -1.008 28.392 29.460 -0.100 0.000 1.114 65 W HN 0.017 nan 8.180 nan 0.000 0.559 66 I N -0.621 120.002 120.570 0.088 0.000 2.226 66 I HA -0.334 3.922 4.170 0.143 0.000 0.245 66 I C 2.302 178.499 176.117 0.135 0.000 1.100 66 I CA 1.560 62.888 61.300 0.047 0.000 1.374 66 I CB -0.662 37.334 38.000 -0.006 0.000 1.057 66 I HN 0.047 nan 8.210 nan 0.000 0.413 67 H N -0.233 118.864 119.070 0.045 0.000 2.353 67 H HA -0.214 4.428 4.556 0.143 0.000 0.300 67 H C 2.224 177.586 175.328 0.055 0.000 1.090 67 H CA 1.316 57.388 56.048 0.040 0.000 1.327 67 H CB 0.045 29.827 29.762 0.033 0.000 1.383 67 H HN 0.407 nan 8.280 nan 0.000 0.508 68 E N 1.143 121.462 120.200 0.199 0.000 2.031 68 E HA -0.184 4.252 4.350 0.143 0.000 0.193 68 E C 2.505 179.184 176.600 0.131 0.000 0.994 68 E CA 0.839 57.328 56.400 0.149 0.000 0.800 68 E CB -0.079 29.706 29.700 0.143 0.000 0.752 68 E HN 0.429 nan 8.360 nan 0.000 0.447 69 A N 1.871 124.694 122.820 0.004 0.000 1.917 69 A HA -0.265 4.141 4.320 0.143 0.000 0.219 69 A C 2.223 179.880 177.584 0.120 0.000 1.182 69 A CA 1.872 53.890 52.037 -0.032 0.000 0.633 69 A CB -0.772 18.131 19.000 -0.162 0.000 0.819 69 A HN 0.339 nan 8.150 nan 0.000 0.448 70 R N -0.312 120.248 120.500 0.100 0.000 2.103 70 R HA -0.146 4.280 4.340 0.143 0.000 0.242 70 R C 1.707 178.059 176.300 0.086 0.000 1.142 70 R CA 2.067 58.220 56.100 0.087 0.000 0.960 70 R CB -0.367 29.982 30.300 0.081 0.000 0.858 70 R HN 0.541 nan 8.270 nan 0.000 0.439 71 L N -0.515 120.768 121.223 0.101 0.000 2.354 71 L HA 0.088 4.514 4.340 0.143 0.000 0.212 71 L C 1.324 178.250 176.870 0.093 0.000 1.091 71 L CA 0.469 55.358 54.840 0.082 0.000 0.828 71 L CB -0.034 42.068 42.059 0.071 0.000 0.973 71 L HN 0.195 nan 8.230 nan 0.000 0.461 72 N N -2.061 116.737 118.700 0.163 0.000 2.159 72 N HA 0.114 4.940 4.740 0.143 0.000 0.217 72 N C -0.321 175.154 175.510 -0.057 0.000 1.223 72 N CA 0.074 53.181 53.050 0.095 0.000 0.896 72 N CB 0.912 39.486 38.487 0.145 0.000 1.064 72 N HN 0.282 nan 8.380 nan 0.000 0.518 73 H N -0.890 118.189 119.070 0.015 0.000 2.731 73 H HA 0.245 4.887 4.556 0.144 0.000 0.368 73 H C 1.075 176.411 175.328 0.013 0.000 1.168 73 H CA -1.007 55.047 56.048 0.011 0.000 1.181 73 H CB 1.390 31.158 29.762 0.009 0.000 1.743 73 H HN 0.048 nan 8.280 nan 0.000 0.547 74 C N -0.407 118.960 119.300 0.111 0.000 2.618 74 C HA 0.698 5.244 4.460 0.143 0.000 0.264 74 C C 0.989 176.019 174.990 0.066 0.000 1.334 74 C CA 0.430 59.487 59.018 0.065 0.000 1.731 74 C CB -1.151 26.610 27.740 0.035 0.000 1.852 74 C HN 0.917 nan 8.230 nan 0.000 0.566 75 G N -0.235 108.619 108.800 0.091 0.000 2.356 75 G HA2 0.538 4.584 3.960 0.143 0.000 0.294 75 G HA3 0.538 4.584 3.960 0.143 0.000 0.294 75 G C -1.929 173.003 174.900 0.053 0.000 1.423 75 G CA -0.673 44.461 45.100 0.057 0.000 0.806 75 G HN 0.260 nan 8.290 nan 0.000 0.527 76 I N -0.071 120.514 120.570 0.026 0.000 2.619 76 I HA 0.499 4.755 4.170 0.143 0.000 0.292 76 I C -0.581 175.536 176.117 0.001 0.000 1.100 76 I CA -1.170 60.134 61.300 0.006 0.000 1.043 76 I CB 2.545 40.540 38.000 -0.007 0.000 1.239 76 I HN 0.268 nan 8.210 nan 0.000 0.420 77 V N 6.840 126.754 119.914 0.001 0.000 2.357 77 V HA 0.515 4.721 4.120 0.143 0.000 0.284 77 V C -0.368 175.707 176.094 -0.032 0.000 1.018 77 V CA -0.528 61.768 62.300 -0.006 0.000 0.841 77 V CB 1.873 33.722 31.823 0.044 0.000 0.991 77 V HN 0.532 nan 8.190 nan 0.000 0.437 78 I N 4.318 124.843 120.570 -0.074 0.000 2.533 78 I HA 0.565 4.821 4.170 0.143 0.000 0.290 78 I C -1.008 175.017 176.117 -0.154 0.000 1.056 78 I CA -0.508 60.744 61.300 -0.080 0.000 1.057 78 I CB 2.159 40.130 38.000 -0.050 0.000 1.240 78 I HN 0.612 nan 8.210 nan 0.000 0.423 79 N N 8.931 127.562 118.700 -0.115 0.000 2.621 79 N HA 0.449 5.275 4.740 0.143 0.000 0.237 79 N C -2.259 173.220 175.510 -0.053 0.000 0.997 79 N CA -2.526 50.437 53.050 -0.145 0.000 0.918 79 N CB 1.544 39.975 38.487 -0.093 0.000 1.122 79 N HN 0.310 nan 8.380 nan 0.000 0.510 80 P HA 0.074 nan 4.420 nan 0.000 0.237 80 P C 0.466 177.769 177.300 0.003 0.000 1.178 80 P CA 0.672 63.782 63.100 0.017 0.000 0.766 80 P CB 0.127 31.847 31.700 0.033 0.000 0.876 81 A N 0.579 123.402 122.820 0.005 0.000 5.585 81 A HA -0.272 4.134 4.320 0.143 0.000 0.295 81 A C 1.961 179.507 177.584 -0.063 0.000 1.985 81 A CA 1.589 53.613 52.037 -0.023 0.000 0.716 81 A CB -2.167 16.774 19.000 -0.098 0.000 1.237 81 A HN 0.305 nan 8.150 nan 0.000 0.371 82 A N -2.309 120.445 122.820 -0.110 0.000 2.024 82 A HA 0.054 4.460 4.320 0.143 0.000 0.220 82 A C 1.787 179.365 177.584 -0.011 0.000 1.164 82 A CA 2.265 54.294 52.037 -0.014 0.000 0.643 82 A CB -0.824 18.123 19.000 -0.090 0.000 0.806 82 A HN 0.987 nan 8.150 nan 0.000 0.451 83 Y N 0.167 120.456 120.300 -0.017 0.000 2.497 83 Y HA -0.163 4.472 4.550 0.142 0.000 0.292 83 Y C 2.829 178.703 175.900 -0.042 0.000 1.137 83 Y CA 0.317 58.407 58.100 -0.016 0.000 1.285 83 Y CB -0.194 38.250 38.460 -0.027 0.000 0.991 83 Y HN 0.305 nan 8.280 nan 0.000 0.556 84 S N -0.398 115.273 115.700 -0.049 0.000 2.372 84 S HA -0.252 4.304 4.470 0.143 0.000 0.227 84 S C 1.464 175.976 174.600 -0.147 0.000 1.044 84 S CA 1.743 59.831 58.200 -0.186 0.000 1.050 84 S CB -0.432 62.524 63.200 -0.407 0.000 0.901 84 S HN 0.581 nan 8.310 nan 0.000 0.447 85 H N 0.206 119.395 119.070 0.199 0.000 2.512 85 H HA 0.112 4.749 4.556 0.134 0.000 0.279 85 H C 2.301 177.844 175.328 0.359 0.000 0.999 85 H CA 1.672 57.848 56.048 0.214 0.000 1.283 85 H CB -0.398 29.493 29.762 0.215 0.000 1.421 85 H HN 0.648 nan 8.280 nan 0.000 0.554 86 T N -3.544 111.263 114.554 0.423 0.000 2.975 86 T HA 0.121 4.557 4.350 0.143 0.000 0.261 86 T C 0.916 175.736 174.700 0.200 0.000 0.984 86 T CA -0.169 62.156 62.100 0.375 0.000 0.911 86 T CB 0.023 69.056 68.868 0.275 0.000 1.127 86 T HN 0.043 nan 8.240 nan 0.000 0.514 87 S N 1.687 117.480 115.700 0.155 0.000 2.592 87 S HA 0.425 4.981 4.470 0.143 0.000 0.305 87 S C 1.262 175.730 174.600 -0.220 0.000 1.118 87 S CA -0.598 57.557 58.200 -0.075 0.000 1.075 87 S CB 0.153 63.287 63.200 -0.111 0.000 1.107 87 S HN 0.258 nan 8.310 nan 0.000 0.503 88 V N 5.176 124.812 119.914 -0.462 0.000 2.469 88 V HA -0.186 4.020 4.120 0.143 0.000 0.251 88 V C 2.737 178.700 176.094 -0.218 0.000 1.064 88 V CA 2.211 64.235 62.300 -0.460 0.000 1.066 88 V CB -1.215 30.334 31.823 -0.456 0.000 0.667 88 V HN 0.890 nan 8.190 nan 0.000 0.461 89 A N -0.114 122.594 122.820 -0.187 0.000 1.933 89 A HA -0.154 4.252 4.320 0.143 0.000 0.218 89 A C 2.182 179.695 177.584 -0.118 0.000 1.175 89 A CA 1.819 53.771 52.037 -0.142 0.000 0.628 89 A CB -0.462 18.441 19.000 -0.162 0.000 0.814 89 A HN 0.526 nan 8.150 nan 0.000 0.444 90 I N -0.906 119.590 120.570 -0.123 0.000 2.406 90 I HA -0.154 4.102 4.170 0.143 0.000 0.249 90 I C 2.365 178.461 176.117 -0.035 0.000 1.122 90 I CA 0.726 61.976 61.300 -0.083 0.000 1.431 90 I CB -0.224 37.737 38.000 -0.064 0.000 1.087 90 I HN 0.391 nan 8.210 nan 0.000 0.424 91 L N 1.087 122.296 121.223 -0.022 0.000 2.013 91 L HA -0.268 4.158 4.340 0.143 0.000 0.212 91 L C 1.915 178.790 176.870 0.008 0.000 1.073 91 L CA 2.108 56.956 54.840 0.013 0.000 0.753 91 L CB -0.854 41.225 42.059 0.034 0.000 0.890 91 L HN 0.172 nan 8.230 nan 0.000 0.432 92 D N -0.336 120.055 120.400 -0.015 0.000 2.144 92 D HA -0.080 4.646 4.640 0.143 0.000 0.200 92 D C 2.204 178.526 176.300 0.037 0.000 0.978 92 D CA 1.362 55.365 54.000 0.005 0.000 0.833 92 D CB -0.109 40.684 40.800 -0.011 0.000 0.961 92 D HN 0.513 nan 8.370 nan 0.000 0.470 93 A N 0.800 123.643 122.820 0.038 0.000 1.908 93 A HA -0.146 4.260 4.320 0.143 0.000 0.218 93 A C 2.359 179.994 177.584 0.086 0.000 1.181 93 A CA 0.995 53.089 52.037 0.095 0.000 0.627 93 A CB -0.809 18.177 19.000 -0.024 0.000 0.818 93 A HN 0.233 nan 8.150 nan 0.000 0.445 94 L N -0.672 120.576 121.223 0.042 0.000 2.201 94 L HA -0.176 4.250 4.340 0.143 0.000 0.212 94 L C 2.088 178.983 176.870 0.042 0.000 1.105 94 L CA 1.367 56.232 54.840 0.041 0.000 0.775 94 L CB -0.636 41.439 42.059 0.027 0.000 0.913 94 L HN 0.492 nan 8.230 nan 0.000 0.440 95 N N -0.730 117.993 118.700 0.039 0.000 2.381 95 N HA -0.146 4.680 4.740 0.143 0.000 0.182 95 N C 1.662 177.191 175.510 0.031 0.000 1.025 95 N CA 1.371 54.441 53.050 0.033 0.000 0.888 95 N CB 0.053 38.558 38.487 0.030 0.000 0.965 95 N HN 0.417 nan 8.380 nan 0.000 0.438 96 T N -2.436 112.142 114.554 0.040 0.000 3.085 96 T HA 0.026 4.462 4.350 0.143 0.000 0.263 96 T C 0.874 175.588 174.700 0.023 0.000 1.127 96 T CA 0.226 62.339 62.100 0.023 0.000 1.103 96 T CB -0.468 68.404 68.868 0.008 0.000 0.921 96 T HN 0.094 nan 8.240 nan 0.000 0.510 97 C N 3.527 122.849 119.300 0.037 0.000 2.379 97 C HA 0.362 4.908 4.460 0.143 0.000 0.476 97 C C 0.483 175.489 174.990 0.028 0.000 1.068 97 C CA -1.608 57.432 59.018 0.037 0.000 1.406 97 C CB -2.055 25.713 27.740 0.046 0.000 1.496 97 C HN 0.467 nan 8.230 nan 0.000 0.551 98 D N 1.331 121.744 120.400 0.021 0.000 2.455 98 D HA 0.279 5.005 4.640 0.143 0.000 0.265 98 D C 1.447 177.758 176.300 0.018 0.000 1.284 98 D CA 2.025 56.036 54.000 0.017 0.000 0.944 98 D CB 0.103 40.910 40.800 0.012 0.000 1.121 98 D HN 0.869 nan 8.370 nan 0.000 0.525 99 G N 3.115 111.926 108.800 0.018 0.000 2.184 99 G HA2 -0.306 3.740 3.960 0.143 0.000 0.264 99 G HA3 -0.306 3.740 3.960 0.143 0.000 0.264 99 G C 0.370 175.282 174.900 0.019 0.000 0.975 99 G CA 0.352 45.462 45.100 0.017 0.000 0.642 99 G HN 0.590 nan 8.290 nan 0.000 0.536 100 L N 2.677 123.914 121.223 0.024 0.000 2.410 100 L HA 0.526 4.952 4.340 0.143 0.000 0.273 100 L C -1.550 175.334 176.870 0.023 0.000 1.144 100 L CA -1.886 52.971 54.840 0.028 0.000 0.863 100 L CB 0.274 42.354 42.059 0.036 0.000 1.140 100 L HN -0.031 nan 8.230 nan 0.000 0.463 101 P HA 0.168 nan 4.420 nan 0.000 0.268 101 P C -1.315 175.994 177.300 0.014 0.000 1.204 101 P CA -0.018 63.090 63.100 0.014 0.000 0.768 101 P CB 0.853 32.559 31.700 0.011 0.000 0.842 102 V N 4.238 124.157 119.914 0.008 0.000 2.668 102 V HA 0.310 4.516 4.120 0.143 0.000 0.304 102 V C -0.383 175.707 176.094 -0.007 0.000 1.071 102 V CA -0.605 61.696 62.300 0.002 0.000 0.894 102 V CB 2.581 34.407 31.823 0.004 0.000 1.008 102 V HN 0.201 nan 8.190 nan 0.000 0.425 103 V N 3.805 123.709 119.914 -0.018 0.000 2.443 103 V HA 0.430 4.636 4.120 0.143 0.000 0.293 103 V C -0.101 175.950 176.094 -0.071 0.000 1.021 103 V CA -0.599 61.683 62.300 -0.030 0.000 0.848 103 V CB 1.846 33.659 31.823 -0.017 0.000 0.998 103 V HN 0.951 nan 8.190 nan 0.000 0.424 104 E N 3.685 123.828 120.200 -0.094 0.000 2.283 104 E HA 0.576 5.012 4.350 0.143 0.000 0.278 104 E C -1.440 174.996 176.600 -0.274 0.000 1.027 104 E CA -0.343 55.946 56.400 -0.185 0.000 0.843 104 E CB 1.680 31.283 29.700 -0.161 0.000 1.062 104 E HN 0.480 nan 8.360 nan 0.000 0.401 105 V N 5.548 125.211 119.914 -0.419 0.000 2.531 105 V HA 0.263 4.469 4.120 0.143 0.000 0.301 105 V C -0.771 174.970 176.094 -0.587 0.000 1.034 105 V CA -0.836 61.189 62.300 -0.458 0.000 0.865 105 V CB 1.605 33.060 31.823 -0.613 0.000 0.995 105 V HN 0.687 nan 8.190 nan 0.000 0.424 106 H N 4.853 123.861 119.070 -0.104 0.000 2.505 106 H HA 0.488 5.109 4.556 0.109 0.000 0.338 106 H C 0.817 176.146 175.328 0.002 0.000 1.057 106 H CA -0.538 55.487 56.048 -0.038 0.000 1.202 106 H CB 2.479 32.242 29.762 0.002 0.000 1.466 106 H HN 0.503 nan 8.280 nan 0.000 0.499 107 I N 1.334 122.012 120.570 0.181 0.000 2.202 107 I HA -0.199 4.057 4.170 0.143 0.000 0.242 107 I C 1.368 177.597 176.117 0.186 0.000 1.091 107 I CA 0.989 62.410 61.300 0.202 0.000 1.368 107 I CB 0.073 38.261 38.000 0.315 0.000 1.058 107 I HN 0.430 nan 8.210 nan 0.000 0.410 108 S N 0.900 116.728 115.700 0.214 0.000 2.652 108 S HA 0.125 4.681 4.470 0.143 0.000 0.270 108 S C 0.168 174.799 174.600 0.050 0.000 1.243 108 S CA -0.722 57.520 58.200 0.069 0.000 0.999 108 S CB 1.101 64.279 63.200 -0.037 0.000 0.973 108 S HN 0.229 nan 8.310 nan 0.000 0.544 109 N N 1.425 120.126 118.700 0.003 0.000 2.555 109 N HA 0.115 4.941 4.740 0.143 0.000 0.244 109 N C 1.214 176.667 175.510 -0.096 0.000 1.114 109 N CA -0.737 52.314 53.050 0.002 0.000 0.963 109 N CB -0.600 37.909 38.487 0.037 0.000 1.276 109 N HN 0.775 nan 8.380 nan 0.000 0.510 110 I N 0.494 120.930 120.570 -0.223 0.000 2.185 110 I HA -0.326 3.930 4.170 0.143 0.000 0.246 110 I C 1.245 177.164 176.117 -0.330 0.000 1.088 110 I CA 1.432 62.528 61.300 -0.339 0.000 1.347 110 I CB -0.496 37.228 38.000 -0.461 0.000 1.041 110 I HN 0.379 nan 8.210 nan 0.000 0.415 111 H N 1.286 120.288 119.070 -0.114 0.000 2.518 111 H HA -0.086 4.496 4.556 0.044 0.000 0.292 111 H C 1.609 176.799 175.328 -0.230 0.000 1.068 111 H CA 1.443 57.310 56.048 -0.301 0.000 1.275 111 H CB -0.352 29.265 29.762 -0.242 0.000 1.375 111 H HN 0.690 nan 8.280 nan 0.000 0.563 112 Q N 0.232 120.019 119.800 -0.022 0.000 2.319 112 Q HA 0.123 4.549 4.340 0.143 0.000 0.202 112 Q C 0.803 176.808 176.000 0.009 0.000 0.896 112 Q CA -0.054 55.746 55.803 -0.004 0.000 0.942 112 Q CB 0.873 29.600 28.738 -0.018 0.000 1.083 112 Q HN 0.371 nan 8.270 nan 0.000 0.510 113 R N 0.415 120.921 120.500 0.010 0.000 2.748 113 R HA 0.266 4.692 4.340 0.143 0.000 0.220 113 R C -0.225 175.990 176.300 -0.142 0.000 1.404 113 R CA -0.833 55.212 56.100 -0.093 0.000 1.039 113 R CB 0.387 30.582 30.300 -0.176 0.000 1.904 113 R HN -0.029 nan 8.270 nan 0.000 0.529 114 E N 1.359 121.324 120.200 -0.391 0.000 2.418 114 E HA -0.016 4.420 4.350 0.143 0.000 0.261 114 E C -1.861 174.226 176.600 -0.854 0.000 1.070 114 E CA -0.862 55.208 56.400 -0.550 0.000 0.931 114 E CB 0.134 29.367 29.700 -0.777 0.000 0.954 114 E HN 0.250 nan 8.360 nan 0.000 0.439 115 P HA -0.124 nan 4.420 nan 0.000 0.220 115 P C 0.748 177.666 177.300 -0.635 0.000 1.148 115 P CA 0.874 63.351 63.100 -1.039 0.000 0.803 115 P CB -0.007 31.454 31.700 -0.398 0.000 0.782 116 F N -0.506 119.231 119.950 -0.354 0.000 2.333 116 F HA -0.021 4.597 4.527 0.152 0.000 0.300 116 F C 1.668 177.231 175.800 -0.395 0.000 1.083 116 F CA 0.856 58.701 58.000 -0.258 0.000 1.395 116 F CB -1.299 37.597 39.000 -0.173 0.000 1.056 116 F HN -0.232 nan 8.300 nan 0.000 0.529 117 R N -0.306 119.659 120.500 -0.892 0.000 2.297 117 R HA 0.062 4.488 4.340 0.143 0.000 0.197 117 R C 1.531 177.623 176.300 -0.347 0.000 0.943 117 R CA 0.596 56.138 56.100 -0.928 0.000 1.038 117 R CB -0.663 29.174 30.300 -0.773 0.000 0.957 117 R HN 0.555 nan 8.270 nan 0.000 0.484 118 H N -1.171 117.749 119.070 -0.250 0.000 2.462 118 H HA -0.032 4.618 4.556 0.156 0.000 0.292 118 H C 0.627 175.986 175.328 0.052 0.000 1.049 118 H CA 0.360 56.357 56.048 -0.085 0.000 1.334 118 H CB 0.227 29.988 29.762 -0.002 0.000 1.404 118 H HN 0.138 nan 8.280 nan 0.000 0.544 119 H N 0.517 119.650 119.070 0.106 0.000 2.457 119 H HA 0.306 4.950 4.556 0.147 0.000 0.335 119 H C -1.010 174.395 175.328 0.128 0.000 1.115 119 H CA -0.397 55.695 56.048 0.073 0.000 1.219 119 H CB 1.924 31.669 29.762 -0.028 0.000 1.471 119 H HN 0.046 nan 8.280 nan 0.000 0.491 120 S N 4.144 119.462 115.700 -0.637 0.000 2.502 120 S HA 0.199 4.755 4.470 0.143 0.000 0.304 120 S C 0.181 174.359 174.600 -0.704 0.000 1.097 120 S CA -0.636 57.264 58.200 -0.501 0.000 1.045 120 S CB 0.740 63.875 63.200 -0.109 0.000 1.019 120 S HN 0.646 nan 8.310 nan 0.000 0.481 121 Y N 3.089 123.202 120.300 -0.312 0.000 2.293 121 Y HA -0.073 4.565 4.550 0.147 0.000 0.291 121 Y C 2.367 178.240 175.900 -0.045 0.000 1.137 121 Y CA 1.171 59.221 58.100 -0.083 0.000 1.202 121 Y CB -0.090 38.399 38.460 0.049 0.000 0.990 121 Y HN 0.579 nan 8.280 nan 0.000 0.537 122 V N -0.177 119.797 119.914 0.100 0.000 2.407 122 V HA -0.308 3.898 4.120 0.143 0.000 0.248 122 V C 2.337 178.453 176.094 0.036 0.000 1.055 122 V CA 2.068 64.403 62.300 0.058 0.000 1.049 122 V CB -0.938 30.902 31.823 0.029 0.000 0.662 122 V HN 0.580 nan 8.190 nan 0.000 0.455 123 S N 0.393 116.102 115.700 0.016 0.000 2.442 123 S HA -0.236 4.320 4.470 0.143 0.000 0.236 123 S C 1.751 176.372 174.600 0.035 0.000 1.007 123 S CA 1.111 59.325 58.200 0.023 0.000 0.965 123 S CB -0.364 62.850 63.200 0.024 0.000 0.773 123 S HN 0.725 nan 8.310 nan 0.000 0.504 124 Q N 0.806 120.638 119.800 0.053 0.000 2.311 124 Q HA 0.106 4.532 4.340 0.143 0.000 0.203 124 Q C 2.066 178.100 176.000 0.057 0.000 0.954 124 Q CA 1.070 56.914 55.803 0.069 0.000 0.885 124 Q CB -0.344 28.458 28.738 0.106 0.000 0.963 124 Q HN 0.680 nan 8.270 nan 0.000 0.471 125 R N 1.293 121.823 120.500 0.051 0.000 2.167 125 R HA 0.255 4.681 4.340 0.143 0.000 0.201 125 R C 0.385 176.701 176.300 0.027 0.000 1.024 125 R CA 0.816 56.940 56.100 0.040 0.000 1.053 125 R CB -0.327 29.997 30.300 0.041 0.000 0.987 125 R HN 0.084 nan 8.270 nan 0.000 0.493 126 A N 1.479 124.312 122.820 0.021 0.000 2.561 126 A HA -0.005 4.401 4.320 0.143 0.000 0.234 126 A C 0.239 177.830 177.584 0.011 0.000 1.055 126 A CA 0.477 52.519 52.037 0.008 0.000 0.756 126 A CB 0.071 19.070 19.000 -0.003 0.000 0.986 126 A HN 0.538 nan 8.150 nan 0.000 0.505 127 D N 1.606 122.011 120.400 0.007 0.000 2.097 127 D HA 0.013 4.739 4.640 0.143 0.000 0.197 127 D C 1.015 177.317 176.300 0.005 0.000 0.984 127 D CA 1.958 55.962 54.000 0.007 0.000 0.826 127 D CB 0.048 40.851 40.800 0.005 0.000 0.973 127 D HN 0.681 nan 8.370 nan 0.000 0.460 128 G N -0.209 108.591 108.800 0.001 0.000 2.571 128 G HA2 0.504 4.550 3.960 0.143 0.000 0.304 128 G HA3 0.504 4.550 3.960 0.143 0.000 0.304 128 G C -1.254 173.645 174.900 -0.002 0.000 1.314 128 G CA -0.359 44.742 45.100 0.001 0.000 0.975 128 G HN -0.036 nan 8.290 nan 0.000 0.485 129 V N 1.206 121.126 119.914 0.010 0.000 2.483 129 V HA 0.500 4.706 4.120 0.143 0.000 0.297 129 V C -0.419 175.698 176.094 0.037 0.000 1.027 129 V CA -0.703 61.607 62.300 0.016 0.000 0.855 129 V CB 1.618 33.474 31.823 0.056 0.000 0.995 129 V HN 0.589 nan 8.190 nan 0.000 0.424 130 V N 3.812 123.739 119.914 0.023 0.000 2.417 130 V HA 0.906 5.112 4.120 0.143 0.000 0.291 130 V C 0.239 176.383 176.094 0.084 0.000 1.024 130 V CA -0.338 62.003 62.300 0.069 0.000 0.861 130 V CB 1.572 33.452 31.823 0.095 0.000 0.985 130 V HN 1.025 nan 8.190 nan 0.000 0.436 131 A N 3.036 125.941 122.820 0.142 0.000 2.414 131 A HA 0.790 5.196 4.320 0.143 0.000 0.306 131 A C 0.790 178.457 177.584 0.139 0.000 1.054 131 A CA -0.067 52.072 52.037 0.170 0.000 0.724 131 A CB 1.563 20.694 19.000 0.218 0.000 1.267 131 A HN 2.037 nan 8.150 nan 0.000 0.418 132 G N -0.185 108.686 108.800 0.119 0.000 2.179 132 G HA2 -0.266 3.780 3.960 0.143 0.000 0.257 132 G HA3 -0.266 3.780 3.960 0.143 0.000 0.257 132 G C 0.661 175.618 174.900 0.094 0.000 1.010 132 G CA 0.590 45.745 45.100 0.092 0.000 0.736 132 G HN 1.239 nan 8.290 nan 0.000 0.513 133 C N 0.862 120.225 119.300 0.104 0.000 2.614 133 C HA 0.603 5.149 4.460 0.143 0.000 0.299 133 C C 2.027 177.039 174.990 0.038 0.000 1.293 133 C CA 0.311 59.389 59.018 0.098 0.000 1.713 133 C CB -1.485 26.367 27.740 0.187 0.000 1.890 133 C HN 1.898 nan 8.230 nan 0.000 0.602 134 G N 1.274 110.112 108.800 0.063 0.000 2.641 134 G HA2 -0.249 3.797 3.960 0.143 0.000 0.254 134 G HA3 -0.249 3.797 3.960 0.143 0.000 0.254 134 G C 0.716 175.679 174.900 0.104 0.000 1.315 134 G CA 0.375 45.523 45.100 0.079 0.000 0.907 134 G HN 1.015 nan 8.290 nan 0.000 0.572 135 V N -1.807 118.185 119.914 0.130 0.000 3.078 135 V HA 0.001 4.207 4.120 0.143 0.000 0.265 135 V C 2.327 178.491 176.094 0.117 0.000 1.122 135 V CA 2.873 65.301 62.300 0.213 0.000 1.141 135 V CB -0.395 31.486 31.823 0.096 0.000 0.735 135 V HN 0.850 nan 8.190 nan 0.000 0.498 136 Q N 1.236 120.997 119.800 -0.064 0.000 2.291 136 Q HA -0.026 4.400 4.340 0.143 0.000 0.205 136 Q C 2.144 177.818 176.000 -0.543 0.000 0.970 136 Q CA 1.481 57.103 55.803 -0.302 0.000 0.876 136 Q CB -0.466 28.047 28.738 -0.376 0.000 0.935 136 Q HN 0.718 nan 8.270 nan 0.000 0.455 137 G N -0.389 108.242 108.800 -0.281 0.000 2.448 137 G HA2 -0.255 3.791 3.960 0.143 0.000 0.219 137 G HA3 -0.255 3.791 3.960 0.143 0.000 0.219 137 G C 0.721 175.552 174.900 -0.115 0.000 1.127 137 G CA 0.614 45.590 45.100 -0.207 0.000 0.766 137 G HN 0.392 nan 8.290 nan 0.000 0.552 138 Y N 0.422 120.673 120.300 -0.082 0.000 2.242 138 Y HA -0.069 4.578 4.550 0.161 0.000 0.291 138 Y C 2.958 178.855 175.900 -0.004 0.000 1.137 138 Y CA 0.799 58.893 58.100 -0.009 0.000 1.181 138 Y CB -0.383 38.100 38.460 0.039 0.000 0.989 138 Y HN 0.060 nan 8.280 nan 0.000 0.527 139 V N -0.552 119.406 119.914 0.073 0.000 2.358 139 V HA -0.297 3.909 4.120 0.143 0.000 0.246 139 V C 2.063 178.249 176.094 0.153 0.000 1.047 139 V CA 1.667 64.003 62.300 0.060 0.000 1.035 139 V CB -0.885 30.919 31.823 -0.032 0.000 0.658 139 V HN 0.390 nan 8.190 nan 0.000 0.452 140 F N 1.008 120.998 119.950 0.067 0.000 2.126 140 F HA -0.162 4.431 4.527 0.109 0.000 0.299 140 F C 2.509 178.318 175.800 0.014 0.000 1.096 140 F CA 0.935 58.956 58.000 0.034 0.000 1.255 140 F CB -0.803 38.210 39.000 0.022 0.000 0.997 140 F HN 0.303 nan 8.300 nan 0.000 0.479 141 G N 0.319 109.231 108.800 0.187 0.000 2.459 141 G HA2 -0.238 3.808 3.960 0.143 0.000 0.217 141 G HA3 -0.238 3.808 3.960 0.143 0.000 0.217 141 G C 1.688 176.633 174.900 0.076 0.000 1.183 141 G CA 1.164 46.317 45.100 0.089 0.000 0.776 141 G HN 0.198 nan 8.290 nan 0.000 0.552 142 V N 1.020 120.992 119.914 0.096 0.000 2.252 142 V HA -0.245 3.961 4.120 0.143 0.000 0.249 142 V C 2.742 178.835 176.094 -0.002 0.000 1.056 142 V CA 2.468 64.808 62.300 0.067 0.000 1.022 142 V CB -0.668 31.216 31.823 0.102 0.000 0.641 142 V HN 0.517 nan 8.190 nan 0.000 0.445 143 E N -0.338 119.880 120.200 0.029 0.000 2.097 143 E HA -0.300 4.136 4.350 0.143 0.000 0.196 143 E C 2.410 178.968 176.600 -0.070 0.000 1.000 143 E CA 1.444 57.819 56.400 -0.041 0.000 0.804 143 E CB -0.217 29.544 29.700 0.101 0.000 0.740 143 E HN 0.305 nan 8.360 nan 0.000 0.454 144 R N 0.979 121.474 120.500 -0.008 0.000 2.092 144 R HA -0.082 4.343 4.340 0.143 0.000 0.231 144 R C 2.082 178.362 176.300 -0.034 0.000 1.119 144 R CA 0.966 57.055 56.100 -0.018 0.000 0.970 144 R CB -0.368 29.935 30.300 0.005 0.000 0.864 144 R HN 0.127 nan 8.270 nan 0.000 0.440 145 I N 0.606 121.158 120.570 -0.029 0.000 2.226 145 I HA -0.193 4.063 4.170 0.143 0.000 0.245 145 I C 2.172 178.254 176.117 -0.058 0.000 1.100 145 I CA 1.644 62.928 61.300 -0.026 0.000 1.374 145 I CB -1.516 36.482 38.000 -0.003 0.000 1.057 145 I HN 0.233 nan 8.210 nan 0.000 0.413 146 A N 0.803 123.546 122.820 -0.129 0.000 1.933 146 A HA -0.107 4.299 4.320 0.143 0.000 0.218 146 A C 2.532 180.039 177.584 -0.129 0.000 1.175 146 A CA 1.969 53.889 52.037 -0.196 0.000 0.628 146 A CB -0.671 17.986 19.000 -0.571 0.000 0.814 146 A HN 0.431 nan 8.150 nan 0.000 0.444 147 A N -0.650 122.105 122.820 -0.109 0.000 1.968 147 A HA 0.133 4.539 4.320 0.143 0.000 0.217 147 A C 2.078 179.647 177.584 -0.026 0.000 1.169 147 A CA 1.201 53.208 52.037 -0.049 0.000 0.638 147 A CB -0.406 18.573 19.000 -0.035 0.000 0.812 147 A HN 0.454 nan 8.150 nan 0.000 0.446 148 L N -1.181 120.027 121.223 -0.025 0.000 2.240 148 L HA -0.029 4.397 4.340 0.143 0.000 0.211 148 L C 2.842 179.709 176.870 -0.005 0.000 1.106 148 L CA 0.795 55.629 54.840 -0.011 0.000 0.793 148 L CB -0.290 41.765 42.059 -0.007 0.000 0.927 148 L HN 0.416 nan 8.230 nan 0.000 0.446 149 A N -0.065 122.751 122.820 -0.008 0.000 2.072 149 A HA 0.206 4.612 4.320 0.143 0.000 0.216 149 A C 1.389 178.975 177.584 0.004 0.000 1.156 149 A CA 0.826 52.864 52.037 0.001 0.000 0.701 149 A CB -0.548 18.454 19.000 0.004 0.000 0.816 149 A HN 0.341 nan 8.150 nan 0.000 0.458 150 G N 0.000 108.801 108.800 0.002 0.000 5.446 150 G HA2 0.000 4.046 3.960 0.143 0.000 0.244 150 G HA3 0.000 4.046 3.960 0.143 0.000 0.244 150 G CA 0.000 45.107 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925