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 3hg0_1_D DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AEDKVGLTPL HLAAMNDHLE DATA SEQUENCE IVEVLLKNGA DVNAIDAIGE TPLHLVAMYG HLEIVEVLLK HGADVNAQDK DATA SEQUENCE FGKTAFDISI DNGNEDLAEI LQKL 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.601 174.600 0.001 0.000 1.055 12 S CA 0.000 58.201 58.200 0.001 0.000 1.107 12 S CB 0.000 63.201 63.200 0.001 0.000 0.593 13 D N 2.427 122.827 120.400 0.000 0.000 2.149 13 D HA 0.168 4.808 4.640 0.001 0.000 0.206 13 D C 1.982 178.282 176.300 -0.001 0.000 0.967 13 D CA 0.738 54.737 54.000 -0.000 0.000 0.848 13 D CB -0.499 40.300 40.800 -0.001 0.000 0.998 13 D HN 0.418 nan 8.370 nan 0.000 0.474 14 L N 0.599 121.821 121.223 -0.001 0.000 2.043 14 L HA -0.077 4.263 4.340 0.001 0.000 0.212 14 L C 2.720 179.590 176.870 -0.000 0.000 1.075 14 L CA 1.617 56.456 54.840 -0.001 0.000 0.752 14 L CB -0.919 41.139 42.059 -0.001 0.000 0.891 14 L HN 0.358 nan 8.230 nan 0.000 0.432 15 G N -0.355 108.446 108.800 0.001 0.000 2.418 15 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 15 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 15 G C 1.739 176.641 174.900 0.003 0.000 1.158 15 G CA 0.460 45.562 45.100 0.003 0.000 0.771 15 G HN 0.264 nan 8.290 nan 0.000 0.545 16 K N 0.213 120.614 120.400 0.001 0.000 2.097 16 K HA -0.003 4.318 4.320 0.001 0.000 0.205 16 K C 2.584 179.184 176.600 -0.000 0.000 1.050 16 K CA 0.960 57.248 56.287 0.001 0.000 0.938 16 K CB -0.097 32.403 32.500 0.000 0.000 0.718 16 K HN 0.185 nan 8.250 nan 0.000 0.442 17 K N 0.645 121.044 120.400 -0.002 0.000 2.097 17 K HA -0.148 4.173 4.320 0.001 0.000 0.206 17 K C 2.026 178.622 176.600 -0.005 0.000 1.049 17 K CA 0.851 57.135 56.287 -0.004 0.000 0.933 17 K CB -0.085 32.412 32.500 -0.005 0.000 0.717 17 K HN 0.012 nan 8.250 nan 0.000 0.442 18 L N 1.169 122.390 121.223 -0.003 0.000 2.072 18 L HA -0.089 4.252 4.340 0.001 0.000 0.205 18 L C 1.768 178.638 176.870 0.000 0.000 1.079 18 L CA 1.406 56.244 54.840 -0.004 0.000 0.752 18 L CB -0.273 41.786 42.059 -0.001 0.000 0.906 18 L HN 0.094 nan 8.230 nan 0.000 0.436 19 L N -0.358 120.868 121.223 0.005 0.000 2.012 19 L HA -0.233 4.107 4.340 0.001 0.000 0.210 19 L C 2.616 179.491 176.870 0.008 0.000 1.073 19 L CA 1.726 56.572 54.840 0.010 0.000 0.748 19 L CB -0.652 41.413 42.059 0.009 0.000 0.891 19 L HN 0.364 nan 8.230 nan 0.000 0.431 20 E N 0.436 120.638 120.200 0.003 0.000 2.051 20 E HA -0.215 4.135 4.350 0.001 0.000 0.192 20 E C 2.109 178.705 176.600 -0.007 0.000 0.991 20 E CA 1.559 57.960 56.400 0.001 0.000 0.799 20 E CB -0.183 29.516 29.700 -0.001 0.000 0.748 20 E HN 0.356 nan 8.360 nan 0.000 0.449 21 A N 0.852 123.662 122.820 -0.016 0.000 1.908 21 A HA -0.077 4.243 4.320 0.001 0.000 0.218 21 A C 2.462 180.018 177.584 -0.047 0.000 1.181 21 A CA 2.271 54.287 52.037 -0.035 0.000 0.627 21 A CB -1.091 17.889 19.000 -0.033 0.000 0.818 21 A HN 0.428 nan 8.150 nan 0.000 0.445 22 A N -0.497 122.311 122.820 -0.019 0.000 1.898 22 A HA -0.136 4.185 4.320 0.001 0.000 0.216 22 A C 2.273 179.885 177.584 0.046 0.000 1.181 22 A CA 1.566 53.603 52.037 0.001 0.000 0.620 22 A CB -0.520 18.491 19.000 0.018 0.000 0.819 22 A HN 0.523 nan 8.150 nan 0.000 0.442 23 R N -0.225 120.302 120.500 0.046 0.000 2.105 23 R HA -0.106 4.234 4.340 0.001 0.000 0.239 23 R C 1.865 178.229 176.300 0.107 0.000 1.135 23 R CA 1.554 57.701 56.100 0.078 0.000 0.967 23 R CB -0.285 30.041 30.300 0.043 0.000 0.861 23 R HN 0.432 nan 8.270 nan 0.000 0.442 24 A N -0.645 122.180 122.820 0.009 0.000 2.267 24 A HA 0.252 4.573 4.320 0.001 0.000 0.213 24 A C 1.156 178.613 177.584 -0.212 0.000 1.192 24 A CA 0.642 52.663 52.037 -0.026 0.000 0.851 24 A CB 0.206 19.187 19.000 -0.031 0.000 0.881 24 A HN 0.532 nan 8.150 nan 0.000 0.494 25 G N -0.225 108.310 108.800 -0.443 0.000 2.198 25 G HA2 -0.261 3.699 3.960 0.001 0.000 0.257 25 G HA3 -0.261 3.699 3.960 0.001 0.000 0.257 25 G C -0.077 174.609 174.900 -0.356 0.000 1.042 25 G CA 0.279 44.898 45.100 -0.802 0.000 0.791 25 G HN 0.634 nan 8.290 nan 0.000 0.502 26 Q N 0.525 120.205 119.800 -0.200 0.000 2.534 26 Q HA 0.224 4.564 4.340 0.001 0.000 0.223 26 Q C 1.058 176.998 176.000 -0.101 0.000 1.239 26 Q CA -0.359 55.370 55.803 -0.122 0.000 0.936 26 Q CB 0.493 29.183 28.738 -0.079 0.000 1.457 26 Q HN 0.448 nan 8.270 nan 0.000 0.547 27 D N 2.113 122.451 120.400 -0.103 0.000 2.126 27 D HA -0.219 4.422 4.640 0.001 0.000 0.190 27 D C 0.561 176.832 176.300 -0.049 0.000 1.001 27 D CA 1.679 55.636 54.000 -0.072 0.000 0.841 27 D CB 0.253 41.018 40.800 -0.059 0.000 0.949 27 D HN 0.514 nan 8.370 nan 0.000 0.446 28 D N 0.419 120.793 120.400 -0.043 0.000 2.183 28 D HA -0.087 4.553 4.640 0.001 0.000 0.203 28 D C 2.015 178.298 176.300 -0.029 0.000 0.969 28 D CA 0.496 54.477 54.000 -0.031 0.000 0.842 28 D CB -0.184 40.600 40.800 -0.026 0.000 0.957 28 D HN 0.131 nan 8.370 nan 0.000 0.484 29 E N 0.593 120.772 120.200 -0.034 0.000 2.038 29 E HA -0.128 4.223 4.350 0.001 0.000 0.195 29 E C 2.375 178.960 176.600 -0.026 0.000 1.000 29 E CA 0.455 56.838 56.400 -0.029 0.000 0.803 29 E CB -0.458 29.223 29.700 -0.033 0.000 0.750 29 E HN 0.096 nan 8.360 nan 0.000 0.448 30 V N 1.620 121.515 119.914 -0.032 0.000 2.250 30 V HA -0.329 3.791 4.120 0.001 0.000 0.253 30 V C 2.703 178.785 176.094 -0.020 0.000 1.065 30 V CA 2.371 64.655 62.300 -0.027 0.000 1.039 30 V CB -0.562 31.241 31.823 -0.033 0.000 0.647 30 V HN 0.267 nan 8.190 nan 0.000 0.446 31 R N -0.030 120.458 120.500 -0.021 0.000 2.082 31 R HA -0.182 4.158 4.340 0.001 0.000 0.234 31 R C 2.439 178.731 176.300 -0.013 0.000 1.136 31 R CA 2.502 58.593 56.100 -0.016 0.000 0.935 31 R CB -0.478 29.812 30.300 -0.016 0.000 0.842 31 R HN 0.720 nan 8.270 nan 0.000 0.430 32 I N -0.965 119.597 120.570 -0.014 0.000 2.361 32 I HA -0.221 3.949 4.170 0.001 0.000 0.251 32 I C 1.889 178.001 176.117 -0.009 0.000 1.133 32 I CA 1.407 62.701 61.300 -0.011 0.000 1.413 32 I CB -0.309 37.685 38.000 -0.011 0.000 1.073 32 I HN 0.193 nan 8.210 nan 0.000 0.424 33 L N 0.351 121.568 121.223 -0.011 0.000 2.027 33 L HA -0.168 4.172 4.340 0.001 0.000 0.206 33 L C 2.927 179.793 176.870 -0.006 0.000 1.074 33 L CA 1.676 56.511 54.840 -0.008 0.000 0.745 33 L CB -0.399 41.654 42.059 -0.010 0.000 0.898 33 L HN 0.273 nan 8.230 nan 0.000 0.433 34 M N -0.865 118.731 119.600 -0.007 0.000 2.080 34 M HA -0.257 4.224 4.480 0.001 0.000 0.260 34 M C 2.466 178.763 176.300 -0.004 0.000 1.068 34 M CA 2.026 57.323 55.300 -0.005 0.000 1.109 34 M CB -0.480 32.117 32.600 -0.006 0.000 1.342 34 M HN 0.361 nan 8.290 nan 0.000 0.405 35 A N 0.501 123.318 122.820 -0.005 0.000 1.908 35 A HA -0.181 4.140 4.320 0.001 0.000 0.218 35 A C 1.769 179.351 177.584 -0.003 0.000 1.181 35 A CA 1.828 53.863 52.037 -0.004 0.000 0.627 35 A CB -0.826 18.171 19.000 -0.004 0.000 0.818 35 A HN 0.508 nan 8.150 nan 0.000 0.445 36 N N -0.876 117.822 118.700 -0.004 0.000 2.453 36 N HA 0.005 4.746 4.740 0.001 0.000 0.183 36 N C 1.147 176.656 175.510 -0.002 0.000 1.041 36 N CA 1.381 54.429 53.050 -0.003 0.000 0.900 36 N CB 0.089 38.573 38.487 -0.004 0.000 0.961 36 N HN 0.733 nan 8.380 nan 0.000 0.443 37 G N -1.274 107.525 108.800 -0.002 0.000 2.173 37 G HA2 -0.073 3.887 3.960 0.001 0.000 0.142 37 G HA3 -0.073 3.887 3.960 0.001 0.000 0.142 37 G C 0.048 174.948 174.900 0.000 0.000 1.019 37 G CA -0.047 45.053 45.100 -0.000 0.000 0.699 37 G HN 0.521 nan 8.290 nan 0.000 0.495 38 A N 0.316 123.136 122.820 -0.001 0.000 2.462 38 A HA 0.509 4.830 4.320 0.001 0.000 0.243 38 A C 0.265 177.850 177.584 0.002 0.000 1.076 38 A CA 0.449 52.486 52.037 0.000 0.000 0.773 38 A CB 0.429 19.428 19.000 -0.001 0.000 1.010 38 A HN 0.325 nan 8.150 nan 0.000 0.493 39 D N 2.369 122.771 120.400 0.004 0.000 2.336 39 D HA 0.101 4.741 4.640 0.001 0.000 0.249 39 D C 1.128 177.432 176.300 0.007 0.000 1.213 39 D CA -0.032 53.972 54.000 0.005 0.000 0.870 39 D CB 1.187 41.991 40.800 0.007 0.000 1.076 39 D HN 0.159 nan 8.370 nan 0.000 0.483 40 V N 4.539 124.456 119.914 0.005 0.000 2.636 40 V HA -0.219 3.901 4.120 0.001 0.000 0.258 40 V C 0.861 176.961 176.094 0.011 0.000 1.092 40 V CA 1.552 63.854 62.300 0.004 0.000 1.110 40 V CB -0.293 31.531 31.823 0.000 0.000 0.685 40 V HN 0.529 nan 8.190 nan 0.000 0.481 41 N N 0.088 118.797 118.700 0.015 0.000 2.401 41 N HA 0.359 5.100 4.740 0.001 0.000 0.264 41 N C 0.022 175.549 175.510 0.028 0.000 1.238 41 N CA 0.539 53.603 53.050 0.024 0.000 0.889 41 N CB 0.753 39.254 38.487 0.022 0.000 1.196 41 N HN 0.465 nan 8.380 nan 0.000 0.511 42 A N 0.558 123.392 122.820 0.023 0.000 2.406 42 A HA 0.344 4.665 4.320 0.001 0.000 0.243 42 A C 0.258 177.856 177.584 0.024 0.000 1.082 42 A CA 0.106 52.154 52.037 0.018 0.000 0.786 42 A CB 0.672 19.679 19.000 0.013 0.000 1.029 42 A HN 0.273 nan 8.150 nan 0.000 0.495 43 E N 0.011 120.220 120.200 0.015 0.000 2.266 43 E HA 0.378 4.728 4.350 0.001 0.000 0.268 43 E C -1.193 175.404 176.600 -0.004 0.000 0.879 43 E CA -0.860 55.544 56.400 0.007 0.000 0.762 43 E CB 1.664 31.365 29.700 0.002 0.000 1.199 43 E HN 0.802 nan 8.360 nan 0.000 0.422 44 D N 1.158 121.549 120.400 -0.015 0.000 2.447 44 D HA 0.041 4.681 4.640 0.001 0.000 0.265 44 D C 0.506 176.794 176.300 -0.020 0.000 1.250 44 D CA -0.440 53.551 54.000 -0.016 0.000 1.046 44 D CB 0.630 41.419 40.800 -0.018 0.000 1.095 44 D HN 0.097 nan 8.370 nan 0.000 0.555 45 K N -0.673 119.718 120.400 -0.016 0.000 2.211 45 K HA -0.000 4.320 4.320 0.001 0.000 0.204 45 K C 1.447 178.035 176.600 -0.020 0.000 1.047 45 K CA 1.373 57.652 56.287 -0.014 0.000 0.935 45 K CB -0.694 31.800 32.500 -0.009 0.000 0.728 45 K HN 0.420 nan 8.250 nan 0.000 0.452 46 V N -3.945 115.950 119.914 -0.031 0.000 3.376 46 V HA 0.494 4.614 4.120 0.001 0.000 0.313 46 V C 1.008 177.061 176.094 -0.070 0.000 1.393 46 V CA 0.100 62.376 62.300 -0.040 0.000 1.125 46 V CB -0.292 31.508 31.823 -0.038 0.000 1.037 46 V HN 0.336 nan 8.190 nan 0.000 0.440 47 G N 0.528 109.285 108.800 -0.071 0.000 2.157 47 G HA2 -0.211 3.749 3.960 0.001 0.000 0.239 47 G HA3 -0.211 3.749 3.960 0.001 0.000 0.239 47 G C -0.282 174.507 174.900 -0.185 0.000 0.982 47 G CA 0.174 45.219 45.100 -0.091 0.000 0.650 47 G HN 0.510 nan 8.290 nan 0.000 0.527 48 L N 2.093 123.191 121.223 -0.210 0.000 2.349 48 L HA 0.618 4.958 4.340 0.001 0.000 0.275 48 L C 1.368 178.194 176.870 -0.072 0.000 1.115 48 L CA 0.690 55.338 54.840 -0.319 0.000 0.820 48 L CB 1.327 43.257 42.059 -0.215 0.000 1.135 48 L HN 0.399 nan 8.230 nan 0.000 0.445 49 T N -0.138 114.504 114.554 0.146 0.000 2.923 49 T HA 0.450 4.801 4.350 0.001 0.000 0.281 49 T C -2.065 172.721 174.700 0.143 0.000 0.995 49 T CA -1.900 60.312 62.100 0.187 0.000 0.985 49 T CB 1.298 70.317 68.868 0.250 0.000 1.114 49 T HN 0.311 nan 8.240 nan 0.000 0.548 50 P HA -0.031 nan 4.420 nan 0.000 0.218 50 P C 1.623 178.952 177.300 0.047 0.000 1.148 50 P CA 0.296 63.427 63.100 0.051 0.000 0.822 50 P CB -0.053 31.662 31.700 0.025 0.000 0.784 51 L N -0.962 120.280 121.223 0.031 0.000 2.027 51 L HA -0.151 4.190 4.340 0.001 0.000 0.206 51 L C 2.209 179.065 176.870 -0.023 0.000 1.074 51 L CA 2.050 56.871 54.840 -0.032 0.000 0.745 51 L CB -1.486 40.514 42.059 -0.098 0.000 0.898 51 L HN -0.005 nan 8.230 nan 0.000 0.433 52 H N -0.870 118.188 119.070 -0.019 0.000 2.319 52 H HA -0.162 4.395 4.556 0.001 0.000 0.299 52 H C 2.179 177.482 175.328 -0.043 0.000 1.092 52 H CA 2.392 58.425 56.048 -0.025 0.000 1.302 52 H CB -0.329 29.424 29.762 -0.016 0.000 1.373 52 H HN 0.281 nan 8.280 nan 0.000 0.497 53 L N -0.301 120.995 121.223 0.122 0.000 2.017 53 L HA -0.167 4.173 4.340 0.001 0.000 0.208 53 L C 2.753 179.642 176.870 0.031 0.000 1.073 53 L CA 1.026 55.897 54.840 0.051 0.000 0.745 53 L CB -0.503 41.586 42.059 0.051 0.000 0.894 53 L HN 0.347 nan 8.230 nan 0.000 0.432 54 A N -0.207 122.645 122.820 0.052 0.000 1.930 54 A HA -0.115 4.206 4.320 0.001 0.000 0.217 54 A C 2.493 180.060 177.584 -0.028 0.000 1.175 54 A CA 1.644 53.732 52.037 0.085 0.000 0.627 54 A CB -0.667 18.376 19.000 0.071 0.000 0.815 54 A HN 0.399 nan 8.150 nan 0.000 0.443 55 A N 0.520 123.312 122.820 -0.047 0.000 1.873 55 A HA -0.092 4.228 4.320 0.001 0.000 0.215 55 A C 2.296 179.819 177.584 -0.102 0.000 1.186 55 A CA 1.836 53.830 52.037 -0.071 0.000 0.616 55 A CB -0.677 18.292 19.000 -0.053 0.000 0.823 55 A HN 0.803 nan 8.150 nan 0.000 0.442 56 M N -1.412 118.097 119.600 -0.152 0.000 2.358 56 M HA -0.031 4.449 4.480 0.001 0.000 0.264 56 M C 0.252 176.284 176.300 -0.447 0.000 1.064 56 M CA 1.852 56.931 55.300 -0.368 0.000 1.093 56 M CB -0.472 31.877 32.600 -0.417 0.000 1.401 56 M HN 0.174 nan 8.290 nan 0.000 0.440 57 N N 0.967 119.457 118.700 -0.351 0.000 2.251 57 N HA 0.033 4.774 4.740 0.001 0.000 0.217 57 N C -0.475 174.550 175.510 -0.809 0.000 1.124 57 N CA 0.307 53.084 53.050 -0.455 0.000 0.843 57 N CB 0.009 38.298 38.487 -0.330 0.000 1.024 57 N HN 0.375 nan 8.380 nan 0.000 0.501 58 D N 1.101 121.065 120.400 -0.726 0.000 2.723 58 D HA -0.204 4.436 4.640 0.001 0.000 0.236 58 D C -1.102 174.881 176.300 -0.528 0.000 1.138 58 D CA 0.696 54.223 54.000 -0.789 0.000 0.676 58 D CB -1.556 38.596 40.800 -1.079 0.000 1.069 58 D HN 0.355 nan 8.370 nan 0.000 0.430 59 H N 0.597 119.574 119.070 -0.155 0.000 2.680 59 H HA 0.210 4.766 4.556 0.001 0.000 0.260 59 H C 1.286 176.565 175.328 -0.083 0.000 1.328 59 H CA -0.644 55.343 56.048 -0.102 0.000 1.269 59 H CB 0.918 30.634 29.762 -0.076 0.000 1.446 59 H HN 0.137 nan 8.280 nan 0.000 0.527 60 L N 2.590 123.823 121.223 0.016 0.000 2.017 60 L HA -0.153 4.187 4.340 0.001 0.000 0.208 60 L C 2.051 178.921 176.870 0.000 0.000 1.073 60 L CA 1.727 56.563 54.840 -0.007 0.000 0.745 60 L CB -0.032 42.019 42.059 -0.014 0.000 0.894 60 L HN 0.448 nan 8.230 nan 0.000 0.432 61 E N -0.037 120.168 120.200 0.009 0.000 2.085 61 E HA -0.249 4.101 4.350 0.001 0.000 0.194 61 E C 2.357 178.953 176.600 -0.008 0.000 0.994 61 E CA 1.875 58.274 56.400 -0.002 0.000 0.801 61 E CB -0.526 29.171 29.700 -0.005 0.000 0.743 61 E HN 0.593 nan 8.360 nan 0.000 0.453 62 I N 1.116 121.688 120.570 0.003 0.000 2.142 62 I HA -0.237 3.933 4.170 0.001 0.000 0.240 62 I C 2.603 178.709 176.117 -0.018 0.000 1.078 62 I CA 0.804 62.100 61.300 -0.006 0.000 1.343 62 I CB -0.669 37.332 38.000 0.002 0.000 1.046 62 I HN -0.079 nan 8.210 nan 0.000 0.405 63 V N 1.170 121.074 119.914 -0.017 0.000 2.252 63 V HA -0.375 3.745 4.120 0.001 0.000 0.255 63 V C 2.480 178.519 176.094 -0.092 0.000 1.071 63 V CA 2.315 64.580 62.300 -0.058 0.000 1.050 63 V CB -0.774 31.012 31.823 -0.063 0.000 0.654 63 V HN 0.464 nan 8.190 nan 0.000 0.448 64 E N -0.593 119.566 120.200 -0.070 0.000 2.058 64 E HA -0.202 4.149 4.350 0.001 0.000 0.194 64 E C 2.186 178.750 176.600 -0.060 0.000 0.997 64 E CA 1.723 58.080 56.400 -0.072 0.000 0.801 64 E CB -0.260 29.426 29.700 -0.023 0.000 0.746 64 E HN 0.484 nan 8.360 nan 0.000 0.450 65 V N 1.403 121.295 119.914 -0.037 0.000 2.515 65 V HA -0.235 3.885 4.120 0.001 0.000 0.250 65 V C 2.245 178.320 176.094 -0.033 0.000 1.058 65 V CA 1.303 63.587 62.300 -0.026 0.000 1.064 65 V CB -0.394 31.417 31.823 -0.019 0.000 0.675 65 V HN 0.262 nan 8.190 nan 0.000 0.461 66 L N -0.899 120.296 121.223 -0.046 0.000 2.027 66 L HA -0.161 4.180 4.340 0.001 0.000 0.206 66 L C 2.418 179.252 176.870 -0.059 0.000 1.074 66 L CA 1.498 56.311 54.840 -0.045 0.000 0.745 66 L CB -0.525 41.506 42.059 -0.046 0.000 0.898 66 L HN 0.281 nan 8.230 nan 0.000 0.433 67 L N -0.159 120.997 121.223 -0.111 0.000 2.042 67 L HA -0.241 4.100 4.340 0.001 0.000 0.210 67 L C 2.790 179.641 176.870 -0.032 0.000 1.076 67 L CA 1.216 55.972 54.840 -0.140 0.000 0.749 67 L CB -0.598 41.198 42.059 -0.438 0.000 0.893 67 L HN 0.250 nan 8.230 nan 0.000 0.432 68 K N 0.555 120.946 120.400 -0.014 0.000 2.152 68 K HA -0.175 4.146 4.320 0.001 0.000 0.206 68 K C 1.248 177.859 176.600 0.018 0.000 1.048 68 K CA 1.397 57.701 56.287 0.029 0.000 0.933 68 K CB -0.178 32.336 32.500 0.023 0.000 0.721 68 K HN 0.466 nan 8.250 nan 0.000 0.447 69 N N -0.027 118.674 118.700 0.002 0.000 2.370 69 N HA -0.002 4.738 4.740 0.001 0.000 0.198 69 N C 0.208 175.720 175.510 0.004 0.000 1.156 69 N CA 0.711 53.762 53.050 0.002 0.000 0.839 69 N CB 0.489 38.974 38.487 -0.003 0.000 0.989 69 N HN 0.390 nan 8.380 nan 0.000 0.468 70 G N 0.850 109.654 108.800 0.008 0.000 2.165 70 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 70 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 70 G C 0.185 175.087 174.900 0.002 0.000 1.035 70 G CA 0.031 45.139 45.100 0.012 0.000 0.744 70 G HN 0.487 nan 8.290 nan 0.000 0.501 71 A N -0.180 122.633 122.820 -0.013 0.000 2.445 71 A HA 0.500 4.820 4.320 0.001 0.000 0.242 71 A C 0.539 178.110 177.584 -0.022 0.000 1.075 71 A CA 0.597 52.621 52.037 -0.022 0.000 0.777 71 A CB 0.436 19.409 19.000 -0.045 0.000 1.013 71 A HN 0.627 nan 8.150 nan 0.000 0.493 72 D N 2.010 122.399 120.400 -0.018 0.000 2.393 72 D HA 0.236 4.876 4.640 0.001 0.000 0.232 72 D C 1.340 177.615 176.300 -0.041 0.000 1.192 72 D CA 0.117 54.109 54.000 -0.013 0.000 0.882 72 D CB 0.565 41.368 40.800 0.005 0.000 1.038 72 D HN 0.315 nan 8.370 nan 0.000 0.499 73 V N 2.138 122.032 119.914 -0.033 0.000 2.568 73 V HA -0.108 4.013 4.120 0.001 0.000 0.253 73 V C 0.935 176.994 176.094 -0.058 0.000 1.072 73 V CA 1.177 63.446 62.300 -0.051 0.000 1.084 73 V CB -0.471 31.350 31.823 -0.005 0.000 0.676 73 V HN 0.450 nan 8.190 nan 0.000 0.469 74 N N 1.111 119.796 118.700 -0.026 0.000 2.328 74 N HA 0.469 5.209 4.740 0.001 0.000 0.247 74 N C 0.494 176.015 175.510 0.018 0.000 1.165 74 N CA 0.584 53.630 53.050 -0.005 0.000 0.873 74 N CB 0.898 39.394 38.487 0.015 0.000 1.125 74 N HN 0.624 nan 8.380 nan 0.000 0.513 75 A N 1.419 124.240 122.820 0.001 0.000 2.540 75 A HA 0.289 4.609 4.320 0.001 0.000 0.239 75 A C 0.663 178.365 177.584 0.197 0.000 1.061 75 A CA 0.025 52.116 52.037 0.091 0.000 0.758 75 A CB -0.217 18.855 19.000 0.120 0.000 0.991 75 A HN 0.431 nan 8.150 nan 0.000 0.502 76 I N -0.316 120.367 120.570 0.189 0.000 2.693 76 I HA 0.704 4.874 4.170 0.001 0.000 0.303 76 I C -0.312 175.850 176.117 0.076 0.000 1.025 76 I CA -1.170 60.241 61.300 0.184 0.000 1.086 76 I CB 2.019 40.072 38.000 0.089 0.000 1.268 76 I HN 0.676 nan 8.210 nan 0.000 0.440 77 D N 3.883 124.258 120.400 -0.040 0.000 2.539 77 D HA 0.393 5.033 4.640 0.001 0.000 0.276 77 D C 1.031 177.286 176.300 -0.075 0.000 1.206 77 D CA -0.373 53.536 54.000 -0.152 0.000 1.081 77 D CB 0.865 41.486 40.800 -0.300 0.000 1.142 77 D HN 0.656 nan 8.370 nan 0.000 0.595 78 A N -0.626 122.153 122.820 -0.069 0.000 2.121 78 A HA 0.026 4.346 4.320 0.001 0.000 0.218 78 A C 1.836 179.410 177.584 -0.018 0.000 1.154 78 A CA 1.204 53.222 52.037 -0.032 0.000 0.679 78 A CB -1.044 17.943 19.000 -0.022 0.000 0.795 78 A HN 0.592 nan 8.150 nan 0.000 0.458 79 I N -5.731 114.816 120.570 -0.037 0.000 3.762 79 I HA 0.561 4.732 4.170 0.001 0.000 0.333 79 I C 0.866 176.918 176.117 -0.108 0.000 1.566 79 I CA 0.206 61.489 61.300 -0.028 0.000 1.129 79 I CB -0.096 37.912 38.000 0.012 0.000 1.218 79 I HN 0.225 nan 8.210 nan 0.000 0.456 80 G N 1.318 110.063 108.800 -0.092 0.000 2.143 80 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 80 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 80 G C -0.234 174.543 174.900 -0.205 0.000 0.991 80 G CA 0.012 45.048 45.100 -0.107 0.000 0.689 80 G HN 0.673 nan 8.290 nan 0.000 0.522 81 E N 1.249 121.335 120.200 -0.190 0.000 2.227 81 E HA 0.502 4.852 4.350 0.001 0.000 0.282 81 E C 0.920 177.635 176.600 0.192 0.000 1.015 81 E CA 0.124 56.404 56.400 -0.201 0.000 0.823 81 E CB 0.966 30.583 29.700 -0.138 0.000 1.081 81 E HN 0.409 nan 8.360 nan 0.000 0.396 82 T N -0.254 114.536 114.554 0.394 0.000 2.862 82 T HA 0.211 4.561 4.350 0.001 0.000 0.276 82 T C -1.958 172.824 174.700 0.138 0.000 0.974 82 T CA -1.993 60.263 62.100 0.260 0.000 0.966 82 T CB 1.150 70.127 68.868 0.181 0.000 1.072 82 T HN 0.063 nan 8.240 nan 0.000 0.538 83 P HA -0.094 nan 4.420 nan 0.000 0.215 83 P C 1.739 179.026 177.300 -0.022 0.000 1.157 83 P CA 0.457 63.452 63.100 -0.174 0.000 0.874 83 P CB -0.096 31.438 31.700 -0.275 0.000 0.790 84 L N -1.027 120.174 121.223 -0.037 0.000 2.013 84 L HA -0.236 4.104 4.340 0.001 0.000 0.212 84 L C 2.224 179.072 176.870 -0.036 0.000 1.073 84 L CA 2.068 56.876 54.840 -0.052 0.000 0.753 84 L CB -1.471 40.524 42.059 -0.107 0.000 0.890 84 L HN 0.044 nan 8.230 nan 0.000 0.432 85 H N -1.793 117.282 119.070 0.009 0.000 2.357 85 H HA -0.217 4.340 4.556 0.001 0.000 0.296 85 H C 1.925 177.273 175.328 0.034 0.000 1.108 85 H CA 2.098 58.153 56.048 0.012 0.000 1.273 85 H CB -0.106 29.657 29.762 0.001 0.000 1.367 85 H HN 0.206 nan 8.280 nan 0.000 0.498 86 L N -0.041 121.293 121.223 0.184 0.000 2.023 86 L HA -0.111 4.230 4.340 0.001 0.000 0.205 86 L C 2.624 179.576 176.870 0.136 0.000 1.073 86 L CA 1.238 56.177 54.840 0.165 0.000 0.745 86 L CB -0.972 41.154 42.059 0.112 0.000 0.900 86 L HN 0.320 nan 8.230 nan 0.000 0.435 87 V N -2.884 117.064 119.914 0.057 0.000 2.720 87 V HA -0.130 3.990 4.120 0.001 0.000 0.256 87 V C 2.480 178.581 176.094 0.012 0.000 1.082 87 V CA 1.256 63.575 62.300 0.031 0.000 1.101 87 V CB -1.702 30.149 31.823 0.046 0.000 0.693 87 V HN 0.294 nan 8.190 nan 0.000 0.479 88 A N 0.646 123.481 122.820 0.024 0.000 1.873 88 A HA -0.131 4.190 4.320 0.001 0.000 0.215 88 A C 2.196 179.778 177.584 -0.002 0.000 1.186 88 A CA 2.284 54.321 52.037 -0.000 0.000 0.616 88 A CB -0.556 18.437 19.000 -0.013 0.000 0.823 88 A HN 0.550 nan 8.150 nan 0.000 0.442 89 M N -1.572 118.058 119.600 0.049 0.000 2.229 89 M HA -0.049 4.432 4.480 0.001 0.000 0.264 89 M C 1.415 177.673 176.300 -0.071 0.000 1.063 89 M CA 1.549 56.855 55.300 0.010 0.000 1.114 89 M CB -0.604 32.035 32.600 0.066 0.000 1.387 89 M HN 0.449 nan 8.290 nan 0.000 0.420 90 Y N -0.643 119.530 120.300 -0.213 0.000 2.500 90 Y HA 0.345 4.896 4.550 0.001 0.000 0.270 90 Y C 1.459 177.059 175.900 -0.499 0.000 1.134 90 Y CA 0.248 58.120 58.100 -0.380 0.000 1.293 90 Y CB 0.146 38.257 38.460 -0.582 0.000 1.063 90 Y HN 0.387 nan 8.280 nan 0.000 0.534 91 G N 0.705 109.378 108.800 -0.212 0.000 2.225 91 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 91 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 91 G C -0.551 174.288 174.900 -0.102 0.000 1.060 91 G CA -0.105 44.912 45.100 -0.138 0.000 0.833 91 G HN 0.452 nan 8.290 nan 0.000 0.498 92 H N 0.492 119.595 119.070 0.055 0.000 2.923 92 H HA 0.311 4.867 4.556 0.001 0.000 0.251 92 H C 2.047 177.381 175.328 0.010 0.000 1.741 92 H CA -0.346 55.715 56.048 0.021 0.000 1.387 92 H CB -0.147 29.610 29.762 -0.008 0.000 1.740 92 H HN 0.356 nan 8.280 nan 0.000 0.544 93 L N 0.593 121.879 121.223 0.105 0.000 2.081 93 L HA -0.262 4.079 4.340 0.001 0.000 0.212 93 L C 2.364 179.267 176.870 0.055 0.000 1.080 93 L CA 1.816 56.693 54.840 0.062 0.000 0.754 93 L CB -0.242 41.843 42.059 0.045 0.000 0.893 93 L HN 0.553 nan 8.230 nan 0.000 0.433 94 E N 0.307 120.541 120.200 0.057 0.000 2.152 94 E HA -0.166 4.185 4.350 0.001 0.000 0.192 94 E C 2.154 178.774 176.600 0.034 0.000 0.983 94 E CA 0.848 57.271 56.400 0.038 0.000 0.818 94 E CB -0.111 29.605 29.700 0.026 0.000 0.758 94 E HN 0.442 nan 8.360 nan 0.000 0.467 95 I N 1.636 122.231 120.570 0.043 0.000 2.353 95 I HA -0.172 3.998 4.170 0.001 0.000 0.248 95 I C 2.507 178.640 176.117 0.027 0.000 1.119 95 I CA 0.660 61.975 61.300 0.026 0.000 1.417 95 I CB -0.750 37.268 38.000 0.030 0.000 1.078 95 I HN 0.061 nan 8.210 nan 0.000 0.421 96 V N 1.414 121.352 119.914 0.040 0.000 2.324 96 V HA -0.289 3.831 4.120 0.001 0.000 0.250 96 V C 2.506 178.615 176.094 0.025 0.000 1.060 96 V CA 1.900 64.216 62.300 0.025 0.000 1.042 96 V CB -0.698 31.141 31.823 0.026 0.000 0.650 96 V HN 0.466 nan 8.190 nan 0.000 0.450 97 E N -0.557 119.662 120.200 0.031 0.000 2.046 97 E HA -0.169 4.181 4.350 0.001 0.000 0.190 97 E C 2.308 178.940 176.600 0.053 0.000 0.982 97 E CA 1.324 57.745 56.400 0.035 0.000 0.800 97 E CB -0.368 29.351 29.700 0.032 0.000 0.756 97 E HN 0.444 nan 8.360 nan 0.000 0.449 98 V N 1.688 121.636 119.914 0.057 0.000 2.392 98 V HA -0.247 3.874 4.120 0.001 0.000 0.249 98 V C 2.098 178.274 176.094 0.137 0.000 1.059 98 V CA 1.500 63.858 62.300 0.098 0.000 1.051 98 V CB -0.258 31.588 31.823 0.039 0.000 0.658 98 V HN 0.230 nan 8.190 nan 0.000 0.455 99 L N -0.957 120.297 121.223 0.052 0.000 2.056 99 L HA -0.149 4.191 4.340 0.001 0.000 0.207 99 L C 2.420 179.335 176.870 0.075 0.000 1.078 99 L CA 1.662 56.523 54.840 0.035 0.000 0.749 99 L CB -0.469 41.583 42.059 -0.013 0.000 0.901 99 L HN 0.313 nan 8.230 nan 0.000 0.433 100 L N -0.057 121.198 121.223 0.052 0.000 2.093 100 L HA -0.214 4.127 4.340 0.001 0.000 0.208 100 L C 2.571 179.466 176.870 0.042 0.000 1.085 100 L CA 1.205 56.066 54.840 0.035 0.000 0.755 100 L CB -0.497 41.572 42.059 0.017 0.000 0.904 100 L HN 0.228 nan 8.230 nan 0.000 0.435 101 K N -0.313 120.125 120.400 0.063 0.000 2.360 101 K HA -0.193 4.127 4.320 0.001 0.000 0.201 101 K C 1.094 177.640 176.600 -0.089 0.000 1.046 101 K CA 1.355 57.644 56.287 0.005 0.000 0.940 101 K CB -0.006 32.507 32.500 0.022 0.000 0.748 101 K HN 0.390 nan 8.250 nan 0.000 0.465 102 H N -1.412 117.649 119.070 -0.014 0.000 2.505 102 H HA 0.275 4.831 4.556 0.001 0.000 0.286 102 H C 0.456 175.774 175.328 -0.016 0.000 1.072 102 H CA 0.410 56.450 56.048 -0.015 0.000 1.141 102 H CB 1.205 30.957 29.762 -0.017 0.000 1.550 102 H HN 0.396 nan 8.280 nan 0.000 0.547 103 G N 0.326 109.158 108.800 0.053 0.000 2.132 103 G HA2 -0.223 3.737 3.960 0.001 0.000 0.228 103 G HA3 -0.223 3.737 3.960 0.001 0.000 0.228 103 G C 0.488 175.403 174.900 0.025 0.000 1.000 103 G CA -0.017 45.098 45.100 0.025 0.000 0.693 103 G HN 0.688 nan 8.290 nan 0.000 0.515 104 A N -0.082 122.755 122.820 0.029 0.000 2.565 104 A HA 0.417 4.738 4.320 0.001 0.000 0.237 104 A C 0.566 178.146 177.584 -0.006 0.000 1.053 104 A CA 0.934 52.974 52.037 0.004 0.000 0.755 104 A CB 0.295 19.291 19.000 -0.006 0.000 0.980 104 A HN 0.628 nan 8.150 nan 0.000 0.506 105 D N 2.326 122.720 120.400 -0.011 0.000 2.422 105 D HA 0.190 4.830 4.640 0.001 0.000 0.227 105 D C 1.285 177.567 176.300 -0.030 0.000 1.190 105 D CA 0.361 54.354 54.000 -0.011 0.000 0.905 105 D CB 0.681 41.483 40.800 0.002 0.000 1.034 105 D HN 0.469 nan 8.370 nan 0.000 0.507 106 V N 2.339 122.235 119.914 -0.031 0.000 2.982 106 V HA -0.194 3.926 4.120 0.001 0.000 0.265 106 V C 0.808 176.878 176.094 -0.041 0.000 1.122 106 V CA 1.731 64.006 62.300 -0.042 0.000 1.143 106 V CB -0.702 31.104 31.823 -0.028 0.000 0.726 106 V HN 0.444 nan 8.190 nan 0.000 0.507 107 N N 0.731 119.418 118.700 -0.023 0.000 2.325 107 N HA 0.457 5.197 4.740 0.001 0.000 0.182 107 N C 0.831 176.355 175.510 0.023 0.000 1.088 107 N CA 0.446 53.495 53.050 -0.002 0.000 0.879 107 N CB 0.095 38.582 38.487 0.000 0.000 0.983 107 N HN 0.626 nan 8.380 nan 0.000 0.471 108 A N 1.110 123.944 122.820 0.023 0.000 2.587 108 A HA -0.060 4.260 4.320 0.001 0.000 0.235 108 A C 0.174 177.866 177.584 0.180 0.000 1.044 108 A CA 0.593 52.688 52.037 0.096 0.000 0.754 108 A CB 0.144 19.221 19.000 0.128 0.000 0.968 108 A HN 0.276 nan 8.150 nan 0.000 0.509 109 Q N 0.692 120.590 119.800 0.162 0.000 2.282 109 Q HA 0.353 4.693 4.340 0.001 0.000 0.260 109 Q C -0.268 175.773 176.000 0.068 0.000 0.964 109 Q CA -0.794 55.101 55.803 0.154 0.000 0.880 109 Q CB 1.367 30.159 28.738 0.090 0.000 1.286 109 Q HN 0.926 nan 8.270 nan 0.000 0.445 110 D N 1.599 121.954 120.400 -0.076 0.000 2.403 110 D HA 0.032 4.672 4.640 0.001 0.000 0.278 110 D C 0.406 176.606 176.300 -0.168 0.000 1.230 110 D CA -0.068 53.726 54.000 -0.345 0.000 1.062 110 D CB 0.552 40.924 40.800 -0.715 0.000 1.119 110 D HN 0.305 nan 8.370 nan 0.000 0.557 111 K N -1.429 118.849 120.400 -0.204 0.000 2.366 111 K HA 0.030 4.350 4.320 0.001 0.000 0.198 111 K C 0.459 177.322 176.600 0.440 0.000 1.044 111 K CA 0.364 56.722 56.287 0.118 0.000 0.973 111 K CB -0.078 32.568 32.500 0.243 0.000 0.767 111 K HN 0.354 nan 8.250 nan 0.000 0.475 112 F N 0.336 120.277 119.950 -0.016 0.000 2.750 112 F HA 0.320 4.848 4.527 0.000 0.000 0.297 112 F C 1.085 176.895 175.800 0.017 0.000 1.138 112 F CA -1.407 56.593 58.000 -0.000 0.000 1.346 112 F CB -0.630 38.368 39.000 -0.003 0.000 0.965 112 F HN -0.034 nan 8.300 nan 0.000 0.514 113 G N 1.362 110.251 108.800 0.148 0.000 2.379 113 G HA2 -0.361 3.599 3.960 0.001 0.000 0.297 113 G HA3 -0.361 3.599 3.960 0.001 0.000 0.297 113 G C 0.238 175.199 174.900 0.102 0.000 1.004 113 G CA 0.224 45.386 45.100 0.103 0.000 0.921 113 G HN 0.364 nan 8.290 nan 0.000 0.511 114 K N 0.477 120.921 120.400 0.073 0.000 2.156 114 K HA 0.643 4.964 4.320 0.001 0.000 0.271 114 K C 0.919 177.634 176.600 0.192 0.000 0.995 114 K CA 0.190 56.534 56.287 0.094 0.000 0.890 114 K CB 1.087 33.609 32.500 0.037 0.000 1.073 114 K HN 0.330 nan 8.250 nan 0.000 0.454 115 T N -0.774 113.880 114.554 0.166 0.000 2.948 115 T HA 0.494 4.845 4.350 0.001 0.000 0.285 115 T C 1.215 175.934 174.700 0.033 0.000 1.019 115 T CA -0.422 61.751 62.100 0.122 0.000 1.013 115 T CB 1.642 70.573 68.868 0.105 0.000 1.117 115 T HN 0.411 nan 8.240 nan 0.000 0.533 116 A N 0.537 123.273 122.820 -0.140 0.000 1.948 116 A HA -0.004 4.316 4.320 0.001 0.000 0.220 116 A C 1.892 179.484 177.584 0.014 0.000 1.177 116 A CA 1.796 53.771 52.037 -0.104 0.000 0.636 116 A CB -1.289 17.621 19.000 -0.151 0.000 0.815 116 A HN 0.898 nan 8.150 nan 0.000 0.449 117 F N 1.417 121.336 119.950 -0.053 0.000 2.146 117 F HA -0.145 4.382 4.527 0.000 0.000 0.298 117 F C 1.585 177.380 175.800 -0.008 0.000 1.096 117 F CA 1.989 59.974 58.000 -0.026 0.000 1.275 117 F CB -0.324 38.663 39.000 -0.021 0.000 1.008 117 F HN 0.250 nan 8.300 nan 0.000 0.480 118 D N 0.864 121.235 120.400 -0.047 0.000 2.190 118 D HA -0.215 4.425 4.640 0.001 0.000 0.200 118 D C 2.288 178.486 176.300 -0.170 0.000 0.992 118 D CA 1.887 55.807 54.000 -0.133 0.000 0.854 118 D CB -0.394 40.427 40.800 0.036 0.000 0.936 118 D HN 0.407 nan 8.370 nan 0.000 0.462 119 I N 0.513 121.017 120.570 -0.110 0.000 2.333 119 I HA -0.200 3.971 4.170 0.001 0.000 0.246 119 I C 2.378 178.411 176.117 -0.140 0.000 1.106 119 I CA 0.936 62.186 61.300 -0.084 0.000 1.411 119 I CB -0.299 37.686 38.000 -0.025 0.000 1.082 119 I HN 0.001 nan 8.210 nan 0.000 0.420 120 S N 1.272 116.857 115.700 -0.191 0.000 2.419 120 S HA -0.140 4.331 4.470 0.001 0.000 0.235 120 S C 1.967 176.411 174.600 -0.260 0.000 1.019 120 S CA 0.892 58.973 58.200 -0.198 0.000 0.982 120 S CB -0.396 62.696 63.200 -0.180 0.000 0.789 120 S HN 0.263 nan 8.310 nan 0.000 0.490 121 I N 2.638 122.973 120.570 -0.391 0.000 2.333 121 I HA -0.008 4.162 4.170 0.001 0.000 0.246 121 I C 2.031 178.042 176.117 -0.177 0.000 1.106 121 I CA 0.860 61.962 61.300 -0.329 0.000 1.411 121 I CB -1.487 36.260 38.000 -0.421 0.000 1.082 121 I HN 0.228 nan 8.210 nan 0.000 0.420 122 D N 1.013 121.325 120.400 -0.147 0.000 2.149 122 D HA -0.177 4.463 4.640 0.001 0.000 0.198 122 D C 1.550 177.805 176.300 -0.075 0.000 0.990 122 D CA 1.269 55.217 54.000 -0.086 0.000 0.839 122 D CB -0.378 40.386 40.800 -0.059 0.000 0.948 122 D HN 0.614 nan 8.370 nan 0.000 0.460 123 N N -0.861 117.787 118.700 -0.087 0.000 2.235 123 N HA 0.099 4.840 4.740 0.001 0.000 0.209 123 N C 1.102 176.570 175.510 -0.070 0.000 1.122 123 N CA 0.374 53.379 53.050 -0.074 0.000 0.845 123 N CB 0.501 38.941 38.487 -0.078 0.000 1.004 123 N HN -0.014 nan 8.380 nan 0.000 0.499 124 G N 1.866 110.620 108.800 -0.077 0.000 2.402 124 G HA2 -0.353 3.607 3.960 0.001 0.000 0.300 124 G HA3 -0.353 3.607 3.960 0.001 0.000 0.300 124 G C -0.261 174.607 174.900 -0.054 0.000 0.987 124 G CA 0.205 45.266 45.100 -0.065 0.000 0.881 124 G HN 0.601 nan 8.290 nan 0.000 0.512 125 N N 0.386 119.049 118.700 -0.062 0.000 2.402 125 N HA 0.179 4.919 4.740 0.001 0.000 0.259 125 N C 1.349 176.840 175.510 -0.033 0.000 1.167 125 N CA 0.178 53.202 53.050 -0.044 0.000 0.949 125 N CB 0.339 38.798 38.487 -0.046 0.000 1.212 125 N HN 0.581 nan 8.380 nan 0.000 0.493 126 E N 1.798 121.987 120.200 -0.018 0.000 2.107 126 E HA -0.123 4.228 4.350 0.001 0.000 0.191 126 E C 0.692 177.299 176.600 0.010 0.000 0.982 126 E CA 0.944 57.342 56.400 -0.003 0.000 0.809 126 E CB 0.275 29.976 29.700 0.001 0.000 0.756 126 E HN 0.588 nan 8.360 nan 0.000 0.459 127 D N 0.702 121.106 120.400 0.008 0.000 2.104 127 D HA -0.173 4.467 4.640 0.001 0.000 0.194 127 D C 2.078 178.391 176.300 0.020 0.000 0.994 127 D CA 0.848 54.857 54.000 0.014 0.000 0.830 127 D CB -0.181 40.626 40.800 0.012 0.000 0.959 127 D HN 0.102 nan 8.370 nan 0.000 0.452 128 L N 1.003 122.233 121.223 0.013 0.000 2.027 128 L HA -0.068 4.273 4.340 0.001 0.000 0.206 128 L C 2.238 179.133 176.870 0.042 0.000 1.074 128 L CA 1.955 56.806 54.840 0.018 0.000 0.745 128 L CB -0.623 41.434 42.059 -0.003 0.000 0.898 128 L HN -0.046 nan 8.230 nan 0.000 0.433 129 A N -0.656 122.189 122.820 0.042 0.000 1.908 129 A HA -0.295 4.025 4.320 0.001 0.000 0.218 129 A C 2.254 179.914 177.584 0.127 0.000 1.181 129 A CA 1.865 53.972 52.037 0.116 0.000 0.627 129 A CB -0.861 18.186 19.000 0.077 0.000 0.818 129 A HN 0.650 nan 8.150 nan 0.000 0.445 130 E N -0.011 120.234 120.200 0.074 0.000 2.035 130 E HA -0.250 4.100 4.350 0.001 0.000 0.204 130 E C 1.957 178.588 176.600 0.052 0.000 1.025 130 E CA 2.098 58.533 56.400 0.057 0.000 0.835 130 E CB -0.311 29.411 29.700 0.036 0.000 0.764 130 E HN 0.734 nan 8.360 nan 0.000 0.457 131 I N -0.562 120.035 120.570 0.045 0.000 2.353 131 I HA -0.201 3.969 4.170 0.001 0.000 0.248 131 I C 2.122 178.262 176.117 0.038 0.000 1.119 131 I CA 0.993 62.313 61.300 0.034 0.000 1.417 131 I CB -0.284 37.733 38.000 0.027 0.000 1.078 131 I HN 0.191 nan 8.210 nan 0.000 0.421 132 L N 0.841 122.101 121.223 0.062 0.000 1.971 132 L HA -0.272 4.068 4.340 0.001 0.000 0.215 132 L C 2.877 179.772 176.870 0.042 0.000 1.072 132 L CA 2.023 56.907 54.840 0.073 0.000 0.758 132 L CB -0.886 41.267 42.059 0.156 0.000 0.889 132 L HN 0.338 nan 8.230 nan 0.000 0.433 133 Q N 0.607 120.445 119.800 0.063 0.000 1.985 133 Q HA -0.295 4.046 4.340 0.001 0.000 0.207 133 Q C 2.065 178.044 176.000 -0.036 0.000 0.996 133 Q CA 2.553 58.342 55.803 -0.024 0.000 0.851 133 Q CB -0.249 28.501 28.738 0.019 0.000 0.921 133 Q HN 0.322 nan 8.270 nan 0.000 0.418 134 K N -0.642 119.755 120.400 -0.006 0.000 2.066 134 K HA -0.242 4.078 4.320 0.001 0.000 0.221 134 K C 0.284 176.872 176.600 -0.021 0.000 1.056 134 K CA 1.602 57.883 56.287 -0.010 0.000 0.950 134 K CB -0.564 31.937 32.500 0.001 0.000 0.726 134 K HN 0.153 nan 8.250 nan 0.000 0.456 135 L N 0.000 121.213 121.223 -0.016 0.000 2.949 135 L HA 0.000 4.340 4.340 0.001 0.000 0.249 135 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 135 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502