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 1vqp_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.821 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 I N -1.773 118.686 120.570 -0.186 0.000 3.078 2 I HA 0.859 5.029 4.170 0.000 0.000 0.318 2 I C -0.040 175.928 176.117 -0.248 0.000 1.016 2 I CA -0.649 60.498 61.300 -0.255 0.000 1.130 2 I CB 1.824 39.566 38.000 -0.431 0.000 1.397 2 I HN 0.367 nan 8.210 nan 0.000 0.570 3 S N 0.515 116.068 115.700 -0.245 0.000 2.599 3 S HA 0.497 4.967 4.470 0.000 0.000 0.294 3 S C -1.099 173.362 174.600 -0.231 0.000 1.094 3 S CA -0.422 57.656 58.200 -0.203 0.000 0.931 3 S CB 1.218 64.370 63.200 -0.080 0.000 1.093 3 S HN 0.463 nan 8.310 nan 0.000 0.488 4 Y N 2.027 122.294 120.300 -0.055 0.000 2.721 4 Y HA -0.031 4.519 4.550 0.000 0.000 0.329 4 Y C 1.927 177.781 175.900 -0.078 0.000 1.211 4 Y CA 0.301 58.370 58.100 -0.052 0.000 1.512 4 Y CB 0.269 38.699 38.460 -0.049 0.000 1.249 4 Y HN 0.770 nan 8.280 nan 0.000 0.549 5 S N 0.568 116.283 115.700 0.026 0.000 2.575 5 S HA 0.263 4.733 4.470 0.000 0.000 0.215 5 S C 0.082 174.631 174.600 -0.085 0.000 0.966 5 S CA -0.221 57.974 58.200 -0.008 0.000 0.911 5 S CB -0.167 63.079 63.200 0.077 0.000 0.780 5 S HN 0.290 nan 8.310 nan 0.000 0.514 6 V N 1.629 121.437 119.914 -0.176 0.000 2.876 6 V HA 0.364 4.484 4.120 0.000 0.000 0.312 6 V C -0.455 175.570 176.094 -0.116 0.000 1.085 6 V CA -1.090 61.083 62.300 -0.211 0.000 0.945 6 V CB 2.152 33.696 31.823 -0.465 0.000 1.017 6 V HN 0.356 nan 8.190 nan 0.000 0.428 7 E N 2.224 122.376 120.200 -0.081 0.000 2.398 7 E HA 0.553 4.903 4.350 0.000 0.000 0.263 7 E C -0.260 176.293 176.600 -0.079 0.000 1.046 7 E CA -0.102 56.262 56.400 -0.061 0.000 0.908 7 E CB 1.183 30.859 29.700 -0.040 0.000 0.963 7 E HN 0.799 nan 8.360 nan 0.000 0.431 8 A N 2.797 125.566 122.820 -0.085 0.000 2.408 8 A HA 0.168 4.488 4.320 0.000 0.000 0.295 8 A C -1.104 176.439 177.584 -0.069 0.000 1.040 8 A CA -0.829 51.150 52.037 -0.097 0.000 0.707 8 A CB 1.327 20.228 19.000 -0.164 0.000 1.235 8 A HN 0.592 nan 8.150 nan 0.000 0.418 9 D N 4.830 125.202 120.400 -0.046 0.000 2.344 9 D HA 0.175 4.815 4.640 0.000 0.000 0.253 9 D C -1.169 175.130 176.300 -0.002 0.000 1.255 9 D CA -1.568 52.421 54.000 -0.018 0.000 0.894 9 D CB 1.287 42.084 40.800 -0.004 0.000 1.067 9 D HN 0.260 nan 8.370 nan 0.000 0.492 10 P HA -0.151 nan 4.420 nan 0.000 0.217 10 P C 0.576 177.949 177.300 0.123 0.000 1.148 10 P CA 0.826 63.950 63.100 0.039 0.000 0.828 10 P CB 0.505 32.218 31.700 0.020 0.000 0.783 11 D N -0.375 120.087 120.400 0.104 0.000 2.310 11 D HA -0.052 4.588 4.640 0.000 0.000 0.212 11 D C 1.368 177.850 176.300 0.303 0.000 0.965 11 D CA 1.594 55.679 54.000 0.142 0.000 0.879 11 D CB -0.259 40.582 40.800 0.067 0.000 0.921 11 D HN 0.358 nan 8.370 nan 0.000 0.510 12 T N -3.540 111.165 114.554 0.252 0.000 3.460 12 T HA 0.276 4.626 4.350 0.000 0.000 0.304 12 T C 0.146 174.750 174.700 -0.161 0.000 0.991 12 T CA -0.493 61.729 62.100 0.203 0.000 0.975 12 T CB 0.543 69.469 68.868 0.096 0.000 1.196 12 T HN -0.261 nan 8.240 nan 0.000 0.490 13 T N 1.512 115.966 114.554 -0.165 0.000 2.900 13 T HA 0.790 5.140 4.350 0.000 0.000 0.303 13 T C -1.520 173.032 174.700 -0.247 0.000 1.142 13 T CA -0.418 61.513 62.100 -0.282 0.000 1.007 13 T CB 1.849 70.633 68.868 -0.141 0.000 1.156 13 T HN 0.584 nan 8.240 nan 0.000 0.490 14 A N 2.605 125.273 122.820 -0.255 0.000 2.414 14 A HA 0.881 5.201 4.320 0.000 0.000 0.306 14 A C -0.925 176.600 177.584 -0.100 0.000 1.054 14 A CA -0.776 51.188 52.037 -0.122 0.000 0.724 14 A CB 1.340 20.275 19.000 -0.108 0.000 1.267 14 A HN 0.723 nan 8.150 nan 0.000 0.418 15 K N -0.021 120.335 120.400 -0.073 0.000 2.395 15 K HA 0.898 5.218 4.320 0.000 0.000 0.245 15 K C -0.709 175.940 176.600 0.081 0.000 1.017 15 K CA -0.612 55.636 56.287 -0.064 0.000 0.852 15 K CB 2.634 34.922 32.500 -0.353 0.000 1.311 15 K HN 1.155 nan 8.250 nan 0.000 0.452 16 A N 1.204 124.151 122.820 0.212 0.000 2.597 16 A HA 0.719 5.039 4.320 0.000 0.000 0.292 16 A C -1.675 176.022 177.584 0.189 0.000 1.057 16 A CA -0.729 51.415 52.037 0.178 0.000 0.674 16 A CB 1.460 20.516 19.000 0.093 0.000 1.278 16 A HN 0.583 nan 8.150 nan 0.000 0.416 17 M N 1.201 120.847 119.600 0.077 0.000 2.520 17 M HA 0.486 4.966 4.480 0.000 0.000 0.283 17 M C -1.667 174.602 176.300 -0.052 0.000 1.237 17 M CA -0.333 54.954 55.300 -0.022 0.000 0.885 17 M CB 2.313 34.852 32.600 -0.102 0.000 1.727 17 M HN 0.628 nan 8.290 nan 0.000 0.468 18 L N 2.135 123.305 121.223 -0.089 0.000 2.334 18 L HA 0.668 5.008 4.340 0.000 0.000 0.273 18 L C -0.536 176.289 176.870 -0.076 0.000 1.013 18 L CA -1.041 53.744 54.840 -0.091 0.000 0.816 18 L CB 1.610 43.582 42.059 -0.145 0.000 1.278 18 L HN 0.559 nan 8.230 nan 0.000 0.431 19 R N 1.973 122.439 120.500 -0.058 0.000 2.513 19 R HA 0.260 4.600 4.340 0.000 0.000 0.301 19 R C -0.357 175.918 176.300 -0.041 0.000 0.968 19 R CA -0.690 55.378 56.100 -0.053 0.000 0.872 19 R CB 1.585 31.855 30.300 -0.049 0.000 1.177 19 R HN 0.654 nan 8.270 nan 0.000 0.444 20 E N 1.196 121.371 120.200 -0.042 0.000 2.403 20 E HA -0.249 4.101 4.350 0.000 0.000 0.241 20 E C -0.312 176.274 176.600 -0.023 0.000 1.201 20 E CA 0.689 57.068 56.400 -0.036 0.000 0.721 20 E CB -0.496 29.183 29.700 -0.034 0.000 1.245 20 E HN 0.216 nan 8.360 nan 0.000 0.392 21 R N 1.032 121.521 120.500 -0.018 0.000 2.489 21 R HA 0.078 4.418 4.340 0.000 0.000 0.287 21 R C 0.504 176.808 176.300 0.006 0.000 1.053 21 R CA 0.341 56.439 56.100 -0.004 0.000 1.036 21 R CB 0.342 30.641 30.300 -0.001 0.000 0.966 21 R HN 0.321 nan 8.270 nan 0.000 0.432 22 Q N 4.349 124.155 119.800 0.009 0.000 2.566 22 Q HA 0.274 4.614 4.340 0.000 0.000 0.221 22 Q C 0.057 176.069 176.000 0.021 0.000 1.195 22 Q CA 0.052 55.859 55.803 0.007 0.000 0.967 22 Q CB 0.450 29.191 28.738 0.006 0.000 1.337 22 Q HN 0.477 nan 8.270 nan 0.000 0.553 23 M N -1.875 117.741 119.600 0.027 0.000 2.721 23 M HA 0.444 4.924 4.480 0.000 0.000 0.271 23 M C -0.594 175.715 176.300 0.015 0.000 1.259 23 M CA -1.075 54.250 55.300 0.041 0.000 0.835 23 M CB 1.697 34.352 32.600 0.091 0.000 1.689 23 M HN 0.070 nan 8.290 nan 0.000 0.470 24 S N 0.731 116.403 115.700 -0.046 0.000 2.546 24 S HA 0.080 4.550 4.470 0.000 0.000 0.290 24 S C 0.339 174.910 174.600 -0.048 0.000 1.262 24 S CA -0.248 57.835 58.200 -0.195 0.000 1.083 24 S CB -0.130 62.648 63.200 -0.703 0.000 0.859 24 S HN 0.640 nan 8.310 nan 0.000 0.495 25 F N 5.819 125.658 119.950 -0.185 0.000 2.163 25 F HA 0.089 4.616 4.527 0.000 0.000 0.297 25 F C 1.866 177.555 175.800 -0.185 0.000 1.094 25 F CA 1.483 59.403 58.000 -0.134 0.000 1.290 25 F CB -0.390 38.528 39.000 -0.137 0.000 1.017 25 F HN 0.674 nan 8.300 nan 0.000 0.483 26 K N -0.599 119.531 120.400 -0.449 0.000 2.063 26 K HA -0.207 4.113 4.320 0.000 0.000 0.208 26 K C 1.983 178.337 176.600 -0.410 0.000 1.048 26 K CA 2.017 57.903 56.287 -0.669 0.000 0.928 26 K CB -0.590 31.425 32.500 -0.808 0.000 0.713 26 K HN 0.507 nan 8.250 nan 0.000 0.442 27 H N -0.369 118.498 119.070 -0.338 0.000 2.389 27 H HA -0.020 4.536 4.556 0.000 0.000 0.299 27 H C 2.305 177.500 175.328 -0.221 0.000 1.081 27 H CA 0.739 56.623 56.048 -0.273 0.000 1.345 27 H CB 0.238 29.971 29.762 -0.049 0.000 1.393 27 H HN 0.098 nan 8.280 nan 0.000 0.520 28 S N 0.672 116.365 115.700 -0.011 0.000 2.368 28 S HA -0.138 4.332 4.470 0.000 0.000 0.225 28 S C 1.897 176.431 174.600 -0.110 0.000 1.030 28 S CA 1.163 59.406 58.200 0.071 0.000 0.999 28 S CB -0.037 63.316 63.200 0.255 0.000 0.844 28 S HN 0.404 nan 8.310 nan 0.000 0.459 29 K N 1.529 121.734 120.400 -0.324 0.000 2.026 29 K HA -0.028 4.292 4.320 0.000 0.000 0.208 29 K C 2.462 178.911 176.600 -0.252 0.000 1.048 29 K CA 1.237 57.327 56.287 -0.328 0.000 0.929 29 K CB -0.381 31.863 32.500 -0.428 0.000 0.713 29 K HN 0.330 nan 8.250 nan 0.000 0.439 30 A N 1.707 124.363 122.820 -0.272 0.000 1.883 30 A HA -0.176 4.144 4.320 0.000 0.000 0.217 30 A C 2.190 179.665 177.584 -0.181 0.000 1.186 30 A CA 1.465 53.363 52.037 -0.232 0.000 0.624 30 A CB -0.671 18.133 19.000 -0.327 0.000 0.822 30 A HN 0.186 nan 8.150 nan 0.000 0.444 31 I N -0.432 119.992 120.570 -0.244 0.000 2.202 31 I HA -0.255 3.915 4.170 0.000 0.000 0.242 31 I C 3.020 178.900 176.117 -0.394 0.000 1.091 31 I CA 0.971 62.054 61.300 -0.360 0.000 1.368 31 I CB -0.452 37.118 38.000 -0.717 0.000 1.058 31 I HN 0.366 nan 8.210 nan 0.000 0.410 32 A N 1.132 123.741 122.820 -0.352 0.000 1.873 32 A HA -0.304 4.016 4.320 0.000 0.000 0.218 32 A C 2.436 179.939 177.584 -0.135 0.000 1.193 32 A CA 2.272 54.236 52.037 -0.122 0.000 0.629 32 A CB -0.866 18.147 19.000 0.022 0.000 0.826 32 A HN 0.408 nan 8.150 nan 0.000 0.447 33 R N -0.490 119.916 120.500 -0.157 0.000 2.119 33 R HA -0.264 4.076 4.340 0.000 0.000 0.246 33 R C 2.063 178.267 176.300 -0.159 0.000 1.146 33 R CA 2.245 58.252 56.100 -0.155 0.000 0.962 33 R CB -0.300 29.895 30.300 -0.174 0.000 0.863 33 R HN 0.513 nan 8.270 nan 0.000 0.442 34 E N 0.737 120.834 120.200 -0.172 0.000 2.107 34 E HA -0.125 4.225 4.350 0.000 0.000 0.191 34 E C 1.891 178.325 176.600 -0.276 0.000 0.982 34 E CA 1.615 57.886 56.400 -0.216 0.000 0.809 34 E CB -0.176 29.415 29.700 -0.183 0.000 0.756 34 E HN 0.678 nan 8.360 nan 0.000 0.459 35 I N -1.829 118.612 120.570 -0.215 0.000 3.226 35 I HA 0.102 4.272 4.170 0.000 0.000 0.277 35 I C 0.994 177.049 176.117 -0.103 0.000 1.243 35 I CA -0.109 61.087 61.300 -0.172 0.000 1.459 35 I CB -0.211 37.751 38.000 -0.064 0.000 1.093 35 I HN -0.158 nan 8.210 nan 0.000 0.453 36 K N 2.256 122.600 120.400 -0.093 0.000 2.489 36 K HA 0.159 4.479 4.320 0.000 0.000 0.278 36 K C 1.176 177.736 176.600 -0.067 0.000 1.000 36 K CA 1.290 57.537 56.287 -0.065 0.000 1.012 36 K CB 0.198 32.653 32.500 -0.076 0.000 0.903 36 K HN 0.543 nan 8.250 nan 0.000 0.485 37 G N 2.985 111.760 108.800 -0.041 0.000 2.268 37 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 37 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 37 G C -0.061 174.814 174.900 -0.040 0.000 1.010 37 G CA 0.311 45.388 45.100 -0.039 0.000 0.618 37 G HN 0.616 nan 8.290 nan 0.000 0.516 38 K N 0.917 121.286 120.400 -0.051 0.000 2.120 38 K HA 0.510 4.830 4.320 0.000 0.000 0.245 38 K C 0.493 177.083 176.600 -0.017 0.000 1.024 38 K CA 0.158 56.419 56.287 -0.044 0.000 0.906 38 K CB 0.370 32.831 32.500 -0.065 0.000 1.051 38 K HN 0.139 nan 8.250 nan 0.000 0.491 39 T N 0.728 115.278 114.554 -0.007 0.000 2.882 39 T HA 0.129 4.479 4.350 0.000 0.000 0.287 39 T C 1.394 176.105 174.700 0.019 0.000 1.014 39 T CA -0.207 61.895 62.100 0.004 0.000 1.049 39 T CB 1.492 70.365 68.868 0.007 0.000 1.001 39 T HN 0.671 nan 8.240 nan 0.000 0.525 40 A N 2.092 124.926 122.820 0.023 0.000 1.892 40 A HA -0.032 4.288 4.320 0.000 0.000 0.218 40 A C 2.460 180.074 177.584 0.050 0.000 1.188 40 A CA 2.199 54.260 52.037 0.040 0.000 0.631 40 A CB -1.484 17.538 19.000 0.036 0.000 0.822 40 A HN 0.937 nan 8.150 nan 0.000 0.447 41 G N -0.602 108.223 108.800 0.043 0.000 2.418 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 41 G C 1.421 176.354 174.900 0.055 0.000 1.158 41 G CA 1.036 46.164 45.100 0.047 0.000 0.771 41 G HN 0.692 nan 8.290 nan 0.000 0.545 42 E N 0.622 120.851 120.200 0.048 0.000 2.072 42 E HA 0.002 4.352 4.350 0.000 0.000 0.191 42 E C 2.945 179.600 176.600 0.092 0.000 0.985 42 E CA 0.694 57.127 56.400 0.055 0.000 0.801 42 E CB -0.206 29.508 29.700 0.023 0.000 0.750 42 E HN 0.401 nan 8.360 nan 0.000 0.452 43 A N 1.208 124.076 122.820 0.079 0.000 1.883 43 A HA -0.171 4.149 4.320 0.000 0.000 0.217 43 A C 2.550 180.237 177.584 0.172 0.000 1.186 43 A CA 1.371 53.481 52.037 0.122 0.000 0.624 43 A CB -0.823 18.234 19.000 0.095 0.000 0.822 43 A HN 0.116 nan 8.150 nan 0.000 0.444 44 V N 0.757 120.743 119.914 0.122 0.000 2.255 44 V HA -0.275 3.845 4.120 0.000 0.000 0.247 44 V C 2.231 178.382 176.094 0.095 0.000 1.051 44 V CA 2.381 64.743 62.300 0.104 0.000 1.018 44 V CB -0.864 31.006 31.823 0.078 0.000 0.641 44 V HN 0.525 nan 8.190 nan 0.000 0.445 45 D N -1.203 119.253 120.400 0.094 0.000 2.149 45 D HA -0.211 4.429 4.640 0.000 0.000 0.198 45 D C 1.920 178.277 176.300 0.095 0.000 0.990 45 D CA 1.666 55.714 54.000 0.079 0.000 0.839 45 D CB -0.283 40.562 40.800 0.075 0.000 0.948 45 D HN 0.610 nan 8.370 nan 0.000 0.460 46 Y N 1.521 121.831 120.300 0.017 0.000 2.114 46 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 46 Y C 2.223 178.133 175.900 0.015 0.000 1.143 46 Y CA 1.311 59.418 58.100 0.011 0.000 1.135 46 Y CB -0.484 37.975 38.460 -0.001 0.000 0.980 46 Y HN -0.109 nan 8.280 nan 0.000 0.499 47 L N 0.073 121.279 121.223 -0.029 0.000 2.131 47 L HA -0.182 4.158 4.340 0.000 0.000 0.210 47 L C 2.246 179.057 176.870 -0.098 0.000 1.092 47 L CA 1.566 56.340 54.840 -0.110 0.000 0.759 47 L CB -0.533 41.560 42.059 0.056 0.000 0.903 47 L HN 0.334 nan 8.230 nan 0.000 0.435 48 E N 0.283 120.456 120.200 -0.045 0.000 2.107 48 E HA -0.146 4.204 4.350 0.000 0.000 0.191 48 E C 2.299 178.860 176.600 -0.065 0.000 0.982 48 E CA 0.999 57.381 56.400 -0.031 0.000 0.809 48 E CB -0.081 29.618 29.700 -0.001 0.000 0.756 48 E HN 0.484 nan 8.360 nan 0.000 0.459 49 A N 1.000 123.760 122.820 -0.100 0.000 2.014 49 A HA -0.078 4.242 4.320 0.000 0.000 0.218 49 A C 2.424 179.929 177.584 -0.132 0.000 1.163 49 A CA 0.707 52.682 52.037 -0.103 0.000 0.652 49 A CB -0.307 18.639 19.000 -0.091 0.000 0.808 49 A HN 0.079 nan 8.150 nan 0.000 0.449 50 V N 0.259 120.040 119.914 -0.222 0.000 2.323 50 V HA -0.229 3.891 4.120 0.000 0.000 0.244 50 V C 2.366 178.445 176.094 -0.025 0.000 1.041 50 V CA 1.900 64.117 62.300 -0.139 0.000 1.025 50 V CB -0.621 31.039 31.823 -0.271 0.000 0.656 50 V HN 0.580 nan 8.190 nan 0.000 0.451 51 I N 0.016 120.555 120.570 -0.052 0.000 2.361 51 I HA -0.210 3.960 4.170 0.000 0.000 0.251 51 I C 2.458 178.540 176.117 -0.058 0.000 1.133 51 I CA 1.350 62.632 61.300 -0.029 0.000 1.413 51 I CB -0.245 37.746 38.000 -0.016 0.000 1.073 51 I HN 0.317 nan 8.210 nan 0.000 0.424 52 E N 0.758 120.914 120.200 -0.073 0.000 2.371 52 E HA 0.003 4.353 4.350 0.000 0.000 0.194 52 E C 1.461 177.966 176.600 -0.158 0.000 1.012 52 E CA 0.766 57.112 56.400 -0.090 0.000 0.860 52 E CB -0.006 29.653 29.700 -0.068 0.000 0.811 52 E HN 0.434 nan 8.360 nan 0.000 0.502 53 G N 0.517 109.192 108.800 -0.208 0.000 2.141 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 53 G C 0.528 175.237 174.900 -0.317 0.000 0.982 53 G CA 0.471 45.274 45.100 -0.495 0.000 0.662 53 G HN 0.312 nan 8.290 nan 0.000 0.527 54 D N -0.544 119.796 120.400 -0.099 0.000 2.354 54 D HA 0.200 4.840 4.640 0.000 0.000 0.209 54 D C 0.960 177.299 176.300 0.065 0.000 1.015 54 D CA 0.874 54.861 54.000 -0.022 0.000 0.867 54 D CB 0.528 41.311 40.800 -0.029 0.000 0.933 54 D HN 0.453 nan 8.370 nan 0.000 0.520 55 Q N 0.709 120.571 119.800 0.102 0.000 2.275 55 Q HA 0.297 4.637 4.340 0.000 0.000 0.266 55 Q C -2.731 173.311 176.000 0.070 0.000 1.002 55 Q CA -1.909 53.938 55.803 0.073 0.000 0.761 55 Q CB 3.162 31.867 28.738 -0.056 0.000 1.255 55 Q HN -0.089 nan 8.270 nan 0.000 0.446 56 P HA 0.193 nan 4.420 nan 0.000 0.279 56 P C -0.800 176.387 177.300 -0.189 0.000 1.252 56 P CA -0.381 62.472 63.100 -0.413 0.000 0.811 56 P CB 1.293 32.715 31.700 -0.463 0.000 1.035 57 V N 4.045 123.805 119.914 -0.257 0.000 2.370 57 V HA 0.237 4.357 4.120 0.000 0.000 0.279 57 V C -2.088 174.035 176.094 0.049 0.000 1.029 57 V CA -2.082 60.230 62.300 0.020 0.000 0.870 57 V CB 0.954 32.843 31.823 0.110 0.000 0.984 57 V HN 0.528 nan 8.190 nan 0.000 0.451 58 P HA 0.085 nan 4.420 nan 0.000 0.264 58 P C -0.669 176.846 177.300 0.359 0.000 1.193 58 P CA 0.449 63.654 63.100 0.175 0.000 0.763 58 P CB 0.064 31.804 31.700 0.067 0.000 0.810 59 F N 3.373 123.363 119.950 0.066 0.000 2.291 59 F HA 0.238 4.766 4.527 0.000 0.000 0.368 59 F C 1.426 177.278 175.800 0.088 0.000 1.085 59 F CA -0.545 57.485 58.000 0.049 0.000 1.165 59 F CB 0.943 40.002 39.000 0.097 0.000 1.429 59 F HN 0.236 nan 8.300 nan 0.000 0.503 60 K N 1.472 121.781 120.400 -0.151 0.000 2.314 60 K HA -0.054 4.266 4.320 0.000 0.000 0.198 60 K C 1.475 177.911 176.600 -0.273 0.000 1.045 60 K CA 0.472 56.410 56.287 -0.583 0.000 0.988 60 K CB 0.417 32.289 32.500 -1.046 0.000 0.783 60 K HN 0.572 nan 8.250 nan 0.000 0.484 61 Q N -0.120 119.528 119.800 -0.252 0.000 2.581 61 Q HA 0.025 4.365 4.340 0.000 0.000 0.222 61 Q C 0.336 176.121 176.000 -0.358 0.000 0.904 61 Q CA 0.097 55.693 55.803 -0.345 0.000 0.923 61 Q CB 0.685 29.093 28.738 -0.551 0.000 1.117 61 Q HN 0.280 nan 8.270 nan 0.000 0.618 62 H N 2.253 121.272 119.070 -0.085 0.000 2.680 62 H HA 0.119 4.675 4.556 0.000 0.000 0.224 62 H C -0.359 175.024 175.328 0.093 0.000 1.866 62 H CA 0.133 56.151 56.048 -0.051 0.000 1.302 62 H CB -0.205 29.452 29.762 -0.176 0.000 1.709 62 H HN 0.439 nan 8.280 nan 0.000 0.537 63 N N -0.472 118.355 118.700 0.212 0.000 2.204 63 N HA -0.073 4.667 4.740 0.000 0.000 0.219 63 N C -0.053 175.586 175.510 0.215 0.000 1.151 63 N CA -0.374 52.855 53.050 0.299 0.000 0.867 63 N CB 0.110 38.813 38.487 0.361 0.000 1.043 63 N HN 0.056 nan 8.380 nan 0.000 0.516 64 S N -0.658 115.142 115.700 0.167 0.000 2.516 64 S HA 0.461 4.931 4.470 0.000 0.000 0.282 64 S C 1.415 176.082 174.600 0.111 0.000 1.286 64 S CA 0.087 58.359 58.200 0.120 0.000 1.066 64 S CB 0.502 63.758 63.200 0.095 0.000 0.884 64 S HN 0.665 nan 8.310 nan 0.000 0.491 65 G N 1.631 110.480 108.800 0.081 0.000 2.212 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.266 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.266 65 G C 0.109 175.043 174.900 0.057 0.000 0.978 65 G CA 0.005 45.139 45.100 0.056 0.000 0.632 65 G HN 1.169 nan 8.290 nan 0.000 0.537 66 V N 1.737 121.707 119.914 0.094 0.000 2.521 66 V HA 0.527 4.647 4.120 0.000 0.000 0.286 66 V C 1.528 177.650 176.094 0.046 0.000 1.034 66 V CA 0.126 62.472 62.300 0.077 0.000 1.045 66 V CB 0.964 32.864 31.823 0.128 0.000 0.974 66 V HN 0.739 nan 8.190 nan 0.000 0.480 67 G N 3.214 112.014 108.800 0.000 0.000 2.491 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.242 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.242 67 G C -0.162 174.774 174.900 0.059 0.000 1.266 67 G CA -0.340 44.746 45.100 -0.023 0.000 0.844 67 G HN 0.846 nan 8.290 nan 0.000 0.571 68 H N 0.681 119.704 119.070 -0.079 0.000 2.771 68 H HA 0.210 4.766 4.556 0.000 0.000 0.364 68 H C -0.058 175.223 175.328 -0.078 0.000 1.133 68 H CA -0.137 55.851 56.048 -0.099 0.000 1.423 68 H CB 0.901 30.599 29.762 -0.107 0.000 1.425 68 H HN 0.122 nan 8.280 nan 0.000 0.606 69 K N 1.319 121.738 120.400 0.032 0.000 2.426 69 K HA 0.088 4.408 4.320 0.000 0.000 0.254 69 K C 0.721 177.320 176.600 -0.001 0.000 0.936 69 K CA -0.366 55.922 56.287 0.002 0.000 0.801 69 K CB 2.073 34.537 32.500 -0.060 0.000 1.139 69 K HN 0.732 nan 8.250 nan 0.000 0.424 70 S N 2.255 117.965 115.700 0.016 0.000 2.382 70 S HA -0.155 4.315 4.470 0.000 0.000 0.228 70 S C 1.199 175.805 174.600 0.010 0.000 1.027 70 S CA 1.018 59.223 58.200 0.009 0.000 0.991 70 S CB -0.095 63.114 63.200 0.015 0.000 0.823 70 S HN 0.565 nan 8.310 nan 0.000 0.469 71 K N 0.963 121.377 120.400 0.022 0.000 2.555 71 K HA 0.187 4.507 4.320 0.000 0.000 0.193 71 K C -0.195 176.423 176.600 0.030 0.000 1.032 71 K CA 0.056 56.361 56.287 0.031 0.000 1.004 71 K CB -0.168 32.362 32.500 0.050 0.000 0.804 71 K HN 0.255 nan 8.250 nan 0.000 0.496 72 V N 2.401 122.325 119.914 0.016 0.000 2.508 72 V HA -0.019 4.101 4.120 0.000 0.000 0.281 72 V C -0.160 175.960 176.094 0.043 0.000 1.041 72 V CA -0.290 62.032 62.300 0.037 0.000 1.016 72 V CB 1.005 32.854 31.823 0.042 0.000 0.984 72 V HN 0.127 nan 8.190 nan 0.000 0.478 73 D N 3.434 123.869 120.400 0.058 0.000 2.193 73 D HA 0.543 5.183 4.640 0.000 0.000 0.244 73 D C 0.935 177.282 176.300 0.078 0.000 1.064 73 D CA 0.823 54.851 54.000 0.048 0.000 0.845 73 D CB 1.261 42.078 40.800 0.029 0.000 1.148 73 D HN 0.812 nan 8.370 nan 0.000 0.464 74 G N 3.448 112.291 108.800 0.070 0.000 2.168 74 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 74 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 74 G C -0.161 174.880 174.900 0.235 0.000 0.977 74 G CA 0.391 45.554 45.100 0.104 0.000 0.659 74 G HN 0.496 nan 8.290 nan 0.000 0.533 75 W N -0.535 120.720 121.300 -0.075 0.000 3.025 75 W HA 0.410 5.070 4.660 0.000 0.000 0.343 75 W C -0.049 176.381 176.519 -0.147 0.000 1.246 75 W CA 0.239 57.525 57.345 -0.097 0.000 1.178 75 W CB 0.878 30.294 29.460 -0.073 0.000 1.463 75 W HN 0.096 nan 8.180 nan 0.000 0.578 76 D N 1.143 120.986 120.400 -0.929 0.000 2.725 76 D HA 0.215 4.856 4.640 0.000 0.000 0.269 76 D C 0.639 176.642 176.300 -0.495 0.000 1.018 76 D CA 0.338 53.842 54.000 -0.827 0.000 0.956 76 D CB -0.692 39.235 40.800 -1.456 0.000 1.141 76 D HN 0.287 nan 8.370 nan 0.000 0.478 77 A N -0.070 122.509 122.820 -0.402 0.000 2.363 77 A HA 0.658 4.978 4.320 0.000 0.000 0.270 77 A C 0.479 178.123 177.584 0.099 0.000 1.121 77 A CA 0.284 52.327 52.037 0.010 0.000 0.800 77 A CB 0.463 19.561 19.000 0.164 0.000 1.052 77 A HN 0.461 nan 8.150 nan 0.000 0.493 78 G N 0.964 109.681 108.800 -0.140 0.000 2.660 78 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 78 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 78 G C -0.908 173.524 174.900 -0.780 0.000 1.432 78 G CA -0.693 44.167 45.100 -0.400 0.000 0.807 78 G HN 0.824 nan 8.290 nan 0.000 0.485 79 R N -1.742 118.073 120.500 -1.142 0.000 2.909 79 R HA 0.429 4.769 4.340 0.000 0.000 0.262 79 R C -1.522 174.130 176.300 -1.079 0.000 1.095 79 R CA -0.844 54.586 56.100 -1.116 0.000 0.965 79 R CB 1.446 31.079 30.300 -1.111 0.000 1.300 79 R HN 0.506 nan 8.270 nan 0.000 0.442 80 Y N 0.833 120.964 120.300 -0.281 0.000 2.562 80 Y HA 0.263 4.813 4.550 0.000 0.000 0.363 80 Y C -2.013 173.801 175.900 -0.143 0.000 0.991 80 Y CA -1.933 56.058 58.100 -0.181 0.000 1.121 80 Y CB 0.651 39.028 38.460 -0.139 0.000 1.159 80 Y HN 0.167 nan 8.280 nan 0.000 0.651 81 P HA -0.023 nan 4.420 nan 0.000 0.262 81 P C 0.195 177.518 177.300 0.038 0.000 1.455 81 P CA 0.346 63.398 63.100 -0.079 0.000 1.217 81 P CB 0.612 32.185 31.700 -0.211 0.000 1.625 82 E N 2.718 122.956 120.200 0.063 0.000 2.150 82 E HA -0.191 4.159 4.350 0.000 0.000 0.193 82 E C 1.822 178.475 176.600 0.089 0.000 0.985 82 E CA 0.808 57.246 56.400 0.063 0.000 0.814 82 E CB -0.234 29.494 29.700 0.047 0.000 0.752 82 E HN 0.285 nan 8.360 nan 0.000 0.466 83 K N 0.787 121.257 120.400 0.117 0.000 1.984 83 K HA -0.054 4.266 4.320 0.000 0.000 0.209 83 K C 2.259 178.956 176.600 0.162 0.000 1.046 83 K CA 1.295 57.658 56.287 0.127 0.000 0.934 83 K CB -0.347 32.232 32.500 0.131 0.000 0.717 83 K HN 0.203 nan 8.250 nan 0.000 0.438 84 A N 0.482 123.428 122.820 0.210 0.000 2.019 84 A HA -0.117 4.203 4.320 0.000 0.000 0.219 84 A C 2.106 179.891 177.584 0.335 0.000 1.164 84 A CA 1.920 54.126 52.037 0.282 0.000 0.644 84 A CB -0.477 18.704 19.000 0.303 0.000 0.805 84 A HN 0.357 nan 8.150 nan 0.000 0.449 85 S N -0.260 115.554 115.700 0.189 0.000 2.368 85 S HA -0.126 4.344 4.470 0.000 0.000 0.224 85 S C 1.917 176.634 174.600 0.196 0.000 1.029 85 S CA 1.526 59.817 58.200 0.152 0.000 0.988 85 S CB -0.192 63.038 63.200 0.049 0.000 0.838 85 S HN 0.657 nan 8.310 nan 0.000 0.462 86 K N 1.429 121.918 120.400 0.148 0.000 2.097 86 K HA 0.018 4.338 4.320 0.000 0.000 0.206 86 K C 2.333 179.012 176.600 0.132 0.000 1.049 86 K CA 1.110 57.468 56.287 0.118 0.000 0.933 86 K CB -0.278 32.273 32.500 0.084 0.000 0.717 86 K HN 0.327 nan 8.250 nan 0.000 0.442 87 A N 0.739 123.655 122.820 0.160 0.000 1.930 87 A HA -0.121 4.199 4.320 0.000 0.000 0.217 87 A C 1.839 179.461 177.584 0.062 0.000 1.175 87 A CA 1.168 53.262 52.037 0.096 0.000 0.627 87 A CB -0.579 18.474 19.000 0.087 0.000 0.815 87 A HN 0.183 nan 8.150 nan 0.000 0.443 88 F N -0.175 119.807 119.950 0.054 0.000 2.325 88 F HA 0.008 4.535 4.527 0.000 0.000 0.299 88 F C 2.003 177.836 175.800 0.054 0.000 1.090 88 F CA 0.877 58.911 58.000 0.056 0.000 1.392 88 F CB -0.223 38.815 39.000 0.064 0.000 1.053 88 F HN 0.100 nan 8.300 nan 0.000 0.521 89 L N -0.613 120.738 121.223 0.212 0.000 2.093 89 L HA -0.194 4.146 4.340 0.000 0.000 0.208 89 L C 1.978 178.899 176.870 0.085 0.000 1.085 89 L CA 1.004 55.925 54.840 0.135 0.000 0.755 89 L CB -0.532 41.591 42.059 0.106 0.000 0.904 89 L HN 0.025 nan 8.230 nan 0.000 0.435 90 D N -0.022 120.416 120.400 0.062 0.000 2.117 90 D HA -0.181 4.459 4.640 0.000 0.000 0.198 90 D C 2.053 178.363 176.300 0.018 0.000 0.982 90 D CA 1.011 55.030 54.000 0.032 0.000 0.828 90 D CB -0.108 40.702 40.800 0.016 0.000 0.967 90 D HN 0.114 nan 8.370 nan 0.000 0.464 91 L N 0.685 121.904 121.223 -0.007 0.000 2.012 91 L HA -0.133 4.207 4.340 0.000 0.000 0.210 91 L C 2.231 179.117 176.870 0.028 0.000 1.073 91 L CA 1.447 56.272 54.840 -0.025 0.000 0.748 91 L CB -0.579 41.405 42.059 -0.125 0.000 0.891 91 L HN 0.007 nan 8.230 nan 0.000 0.431 92 L N -0.621 120.640 121.223 0.063 0.000 2.083 92 L HA -0.219 4.121 4.340 0.000 0.000 0.209 92 L C 2.583 179.489 176.870 0.060 0.000 1.083 92 L CA 1.669 56.554 54.840 0.076 0.000 0.752 92 L CB -0.655 41.467 42.059 0.104 0.000 0.899 92 L HN 0.459 nan 8.230 nan 0.000 0.433 93 E N 0.589 120.822 120.200 0.054 0.000 2.085 93 E HA -0.299 4.051 4.350 0.000 0.000 0.194 93 E C 1.920 178.544 176.600 0.041 0.000 0.994 93 E CA 1.813 58.240 56.400 0.046 0.000 0.801 93 E CB -0.011 29.713 29.700 0.040 0.000 0.743 93 E HN 0.408 nan 8.360 nan 0.000 0.453 94 N N -0.052 118.669 118.700 0.036 0.000 2.106 94 N HA -0.118 4.622 4.740 0.000 0.000 0.188 94 N C 1.640 177.177 175.510 0.045 0.000 1.029 94 N CA 1.720 54.790 53.050 0.034 0.000 0.848 94 N CB -0.252 38.251 38.487 0.027 0.000 1.007 94 N HN 0.264 nan 8.380 nan 0.000 0.423 95 A N 0.110 122.960 122.820 0.049 0.000 1.851 95 A HA -0.111 4.209 4.320 0.000 0.000 0.216 95 A C 2.385 180.001 177.584 0.053 0.000 1.195 95 A CA 1.866 53.934 52.037 0.051 0.000 0.622 95 A CB -1.122 17.908 19.000 0.050 0.000 0.831 95 A HN 0.177 nan 8.150 nan 0.000 0.444 96 V N 0.040 119.986 119.914 0.053 0.000 2.407 96 V HA -0.191 3.929 4.120 0.000 0.000 0.248 96 V C 2.765 178.905 176.094 0.076 0.000 1.055 96 V CA 1.924 64.260 62.300 0.059 0.000 1.049 96 V CB -1.472 30.384 31.823 0.055 0.000 0.662 96 V HN 0.652 nan 8.190 nan 0.000 0.455 97 G N 0.070 108.910 108.800 0.067 0.000 2.421 97 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 97 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 97 G C 1.368 176.329 174.900 0.103 0.000 1.171 97 G CA 1.129 46.271 45.100 0.070 0.000 0.775 97 G HN 0.622 nan 8.290 nan 0.000 0.543 98 N N 1.039 119.798 118.700 0.098 0.000 2.069 98 N HA -0.088 4.652 4.740 0.000 0.000 0.191 98 N C 2.617 178.244 175.510 0.195 0.000 1.031 98 N CA 0.863 53.995 53.050 0.137 0.000 0.852 98 N CB -0.214 38.335 38.487 0.103 0.000 1.018 98 N HN 0.345 nan 8.380 nan 0.000 0.423 99 A N 1.887 124.808 122.820 0.167 0.000 1.884 99 A HA -0.249 4.071 4.320 0.000 0.000 0.219 99 A C 1.738 179.500 177.584 0.298 0.000 1.197 99 A CA 1.975 54.156 52.037 0.240 0.000 0.637 99 A CB -0.542 18.529 19.000 0.118 0.000 0.827 99 A HN 0.209 nan 8.150 nan 0.000 0.450 100 D N -1.772 118.745 120.400 0.195 0.000 2.117 100 D HA -0.125 4.515 4.640 0.000 0.000 0.198 100 D C 1.722 178.103 176.300 0.136 0.000 0.982 100 D CA 1.668 55.760 54.000 0.153 0.000 0.828 100 D CB -0.601 40.269 40.800 0.117 0.000 0.967 100 D HN 0.708 nan 8.370 nan 0.000 0.464 101 H N 0.965 120.072 119.070 0.062 0.000 2.489 101 H HA -0.024 4.532 4.556 0.000 0.000 0.295 101 H C 1.476 176.812 175.328 0.014 0.000 1.082 101 H CA 1.370 57.438 56.048 0.034 0.000 1.295 101 H CB 0.114 29.899 29.762 0.037 0.000 1.380 101 H HN 0.145 nan 8.280 nan 0.000 0.548 102 Q N -1.442 118.359 119.800 0.001 0.000 2.392 102 Q HA 0.186 4.526 4.340 0.000 0.000 0.203 102 Q C 1.152 176.972 176.000 -0.299 0.000 0.917 102 Q CA 0.387 56.112 55.803 -0.130 0.000 0.939 102 Q CB 0.986 29.755 28.738 0.051 0.000 1.063 102 Q HN 0.657 nan 8.270 nan 0.000 0.516 103 G N 0.041 108.724 108.800 -0.194 0.000 2.179 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 103 G C -0.052 174.734 174.900 -0.190 0.000 0.990 103 G CA -0.506 44.460 45.100 -0.223 0.000 0.646 103 G HN 0.238 nan 8.290 nan 0.000 0.517 104 F N 0.780 120.727 119.950 -0.004 0.000 2.368 104 F HA 0.536 5.063 4.527 0.000 0.000 0.308 104 F C 0.867 176.673 175.800 0.010 0.000 1.198 104 F CA -0.091 57.911 58.000 0.003 0.000 1.130 104 F CB 0.614 39.618 39.000 0.006 0.000 1.300 104 F HN -0.028 nan 8.300 nan 0.000 0.537 105 D N 0.586 121.136 120.400 0.250 0.000 2.524 105 D HA 0.202 4.842 4.640 0.000 0.000 0.222 105 D C 1.151 177.517 176.300 0.111 0.000 1.142 105 D CA -0.056 54.025 54.000 0.134 0.000 0.973 105 D CB 0.491 41.349 40.800 0.095 0.000 1.025 105 D HN 0.574 nan 8.370 nan 0.000 0.519 106 G N 2.678 111.547 108.800 0.114 0.000 2.681 106 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 106 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 106 G C 1.243 176.170 174.900 0.044 0.000 1.210 106 G CA 0.833 45.978 45.100 0.074 0.000 0.783 106 G HN 0.566 nan 8.290 nan 0.000 0.609 107 E N 0.574 120.803 120.200 0.048 0.000 2.130 107 E HA -0.111 4.239 4.350 0.000 0.000 0.196 107 E C 2.756 179.375 176.600 0.031 0.000 0.998 107 E CA 0.854 57.278 56.400 0.040 0.000 0.806 107 E CB -0.217 29.508 29.700 0.041 0.000 0.738 107 E HN 0.472 nan 8.360 nan 0.000 0.459 108 A N 0.530 123.368 122.820 0.031 0.000 2.208 108 A HA 0.043 4.363 4.320 0.000 0.000 0.209 108 A C 1.152 178.740 177.584 0.007 0.000 1.161 108 A CA 0.075 52.125 52.037 0.023 0.000 0.782 108 A CB -0.169 18.849 19.000 0.030 0.000 0.816 108 A HN 0.104 nan 8.150 nan 0.000 0.477 109 M N 0.815 120.411 119.600 -0.007 0.000 2.238 109 M HA 0.121 4.601 4.480 0.000 0.000 0.347 109 M C -0.111 176.170 176.300 -0.031 0.000 1.173 109 M CA 0.255 55.529 55.300 -0.044 0.000 1.147 109 M CB 0.843 33.383 32.600 -0.101 0.000 1.547 109 M HN 0.127 nan 8.290 nan 0.000 0.455 110 T N 3.750 118.281 114.554 -0.038 0.000 2.897 110 T HA 0.352 4.702 4.350 0.000 0.000 0.294 110 T C 0.249 174.937 174.700 -0.019 0.000 1.004 110 T CA -0.394 61.692 62.100 -0.023 0.000 1.106 110 T CB 0.238 69.093 68.868 -0.022 0.000 0.949 110 T HN 0.431 nan 8.240 nan 0.000 0.520 111 I N 3.867 124.435 120.570 -0.004 0.000 2.372 111 I HA 0.101 4.271 4.170 0.000 0.000 0.298 111 I C 1.696 177.824 176.117 0.019 0.000 1.137 111 I CA -0.020 61.288 61.300 0.014 0.000 1.314 111 I CB 0.322 38.335 38.000 0.021 0.000 1.444 111 I HN 0.690 nan 8.210 nan 0.000 0.541 112 K N 5.227 125.645 120.400 0.031 0.000 2.062 112 K HA -0.077 4.243 4.320 0.000 0.000 0.205 112 K C 0.619 177.294 176.600 0.125 0.000 1.051 112 K CA 1.144 57.463 56.287 0.053 0.000 0.941 112 K CB 0.322 32.844 32.500 0.037 0.000 0.719 112 K HN 0.551 nan 8.250 nan 0.000 0.440 113 H N -0.686 118.401 119.070 0.029 0.000 2.856 113 H HA 0.352 4.908 4.556 0.000 0.000 0.355 113 H C -2.102 173.280 175.328 0.089 0.000 1.079 113 H CA -0.647 55.435 56.048 0.057 0.000 1.240 113 H CB 2.003 31.808 29.762 0.070 0.000 1.701 113 H HN -0.046 nan 8.280 nan 0.000 0.527 114 V N 4.164 123.844 119.914 -0.390 0.000 2.697 114 V HA 0.710 4.830 4.120 0.000 0.000 0.296 114 V C -1.781 174.173 176.094 -0.233 0.000 1.140 114 V CA 0.185 62.388 62.300 -0.162 0.000 0.921 114 V CB 1.027 32.871 31.823 0.035 0.000 1.036 114 V HN 1.016 nan 8.190 nan 0.000 0.438 115 A N 5.281 128.029 122.820 -0.121 0.000 2.549 115 A HA 1.031 5.351 4.320 0.000 0.000 0.297 115 A C -0.457 177.133 177.584 0.010 0.000 1.061 115 A CA -0.109 51.871 52.037 -0.094 0.000 0.690 115 A CB 1.999 20.925 19.000 -0.125 0.000 1.287 115 A HN 2.161 nan 8.150 nan 0.000 0.402 116 A N 1.145 123.933 122.820 -0.053 0.000 2.325 116 A HA 0.820 5.140 4.320 0.000 0.000 0.333 116 A C -0.805 176.808 177.584 0.048 0.000 1.155 116 A CA -0.368 51.748 52.037 0.132 0.000 0.814 116 A CB 0.460 19.599 19.000 0.233 0.000 1.206 116 A HN 0.981 nan 8.150 nan 0.000 0.482 117 H N 0.167 119.411 119.070 0.291 0.000 2.771 117 H HA 0.437 4.993 4.556 0.000 0.000 0.361 117 H C -0.581 174.570 175.328 -0.295 0.000 1.108 117 H CA -0.636 55.459 56.048 0.078 0.000 1.201 117 H CB 1.592 31.354 29.762 -0.001 0.000 1.681 117 H HN 0.667 nan 8.280 nan 0.000 0.534 118 K N 2.452 122.392 120.400 -0.766 0.000 2.316 118 K HA 0.221 4.541 4.320 0.000 0.000 0.289 118 K C -0.117 176.282 176.600 -0.335 0.000 1.070 118 K CA -0.154 55.652 56.287 -0.802 0.000 0.928 118 K CB 0.469 32.273 32.500 -1.161 0.000 1.039 118 K HN 0.452 nan 8.250 nan 0.000 0.480 119 V N 3.147 122.935 119.914 -0.209 0.000 3.650 119 V HA 0.244 4.364 4.120 0.000 0.000 0.271 119 V C 0.786 176.810 176.094 -0.116 0.000 1.281 119 V CA 0.797 63.018 62.300 -0.131 0.000 1.120 119 V CB 0.070 31.836 31.823 -0.096 0.000 0.856 119 V HN 1.051 nan 8.190 nan 0.000 0.443 120 G N -0.334 108.386 108.800 -0.134 0.000 2.327 120 G HA2 0.312 4.272 3.960 0.000 0.000 0.291 120 G HA3 0.312 4.272 3.960 0.000 0.000 0.291 120 G C -1.717 173.126 174.900 -0.096 0.000 1.290 120 G CA -0.692 44.348 45.100 -0.100 0.000 0.857 120 G HN 0.080 nan 8.290 nan 0.000 0.520 121 E N -0.191 119.968 120.200 -0.068 0.000 2.292 121 E HA 0.349 4.699 4.350 0.000 0.000 0.272 121 E C -0.859 175.720 176.600 -0.035 0.000 0.881 121 E CA -0.658 55.708 56.400 -0.057 0.000 0.754 121 E CB 2.700 32.368 29.700 -0.054 0.000 1.201 121 E HN 0.537 nan 8.360 nan 0.000 0.425 122 Q N 3.107 122.891 119.800 -0.027 0.000 2.337 122 Q HA 0.113 4.453 4.340 0.000 0.000 0.255 122 Q C -0.719 175.284 176.000 0.004 0.000 0.997 122 Q CA -0.166 55.632 55.803 -0.009 0.000 0.925 122 Q CB 0.717 29.454 28.738 -0.002 0.000 1.212 122 Q HN 0.427 nan 8.270 nan 0.000 0.436 123 Q N 1.961 121.767 119.800 0.011 0.000 2.314 123 Q HA 0.500 4.840 4.340 0.000 0.000 0.258 123 Q C -0.308 175.725 176.000 0.055 0.000 0.954 123 Q CA 0.068 55.888 55.803 0.028 0.000 0.890 123 Q CB 1.460 30.210 28.738 0.021 0.000 1.210 123 Q HN 0.794 nan 8.270 nan 0.000 0.410 124 G N 1.236 110.091 108.800 0.091 0.000 2.694 124 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 124 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 124 G C -1.576 173.419 174.900 0.157 0.000 1.386 124 G CA -0.566 44.616 45.100 0.136 0.000 0.872 124 G HN 0.373 nan 8.290 nan 0.000 0.475 125 R N -0.658 119.918 120.500 0.127 0.000 2.744 125 R HA 0.727 5.067 4.340 0.000 0.000 0.279 125 R C -1.154 175.156 176.300 0.017 0.000 0.977 125 R CA -0.923 55.232 56.100 0.091 0.000 0.906 125 R CB 1.951 32.274 30.300 0.039 0.000 1.197 125 R HN 0.526 nan 8.270 nan 0.000 0.463 126 K N 3.167 123.554 120.400 -0.020 0.000 2.578 126 K HA 0.539 4.859 4.320 0.000 0.000 0.250 126 K C -2.771 173.744 176.600 -0.142 0.000 0.955 126 K CA -2.073 54.080 56.287 -0.224 0.000 0.825 126 K CB 1.747 33.945 32.500 -0.504 0.000 1.151 126 K HN 0.286 nan 8.250 nan 0.000 0.432 127 P HA 0.159 nan 4.420 nan 0.000 0.268 127 P C -0.805 176.440 177.300 -0.092 0.000 1.204 127 P CA -0.191 62.853 63.100 -0.094 0.000 0.768 127 P CB 0.639 32.284 31.700 -0.092 0.000 0.842 128 R N 1.703 122.173 120.500 -0.050 0.000 2.930 128 R HA 0.747 5.087 4.340 0.000 0.000 0.257 128 R C -0.150 176.136 176.300 -0.024 0.000 1.107 128 R CA -1.175 54.904 56.100 -0.034 0.000 0.999 128 R CB 1.087 31.383 30.300 -0.008 0.000 1.209 128 R HN 0.449 nan 8.270 nan 0.000 0.486 129 A N 1.003 123.814 122.820 -0.015 0.000 2.409 129 A HA 0.278 4.598 4.320 0.000 0.000 0.246 129 A C 0.564 178.144 177.584 -0.006 0.000 1.099 129 A CA 0.013 52.043 52.037 -0.010 0.000 0.789 129 A CB -0.046 18.951 19.000 -0.005 0.000 1.053 129 A HN 0.810 nan 8.150 nan 0.000 0.503 130 M N -1.122 118.475 119.600 -0.005 0.000 2.818 130 M HA -0.206 4.274 4.480 0.000 0.000 0.194 130 M C 1.000 177.298 176.300 -0.003 0.000 0.586 130 M CA 1.494 56.792 55.300 -0.002 0.000 0.664 130 M CB -2.818 29.783 32.600 0.001 0.000 2.418 130 M HN 2.479 nan 8.290 nan 0.000 0.517 131 G N 0.518 109.314 108.800 -0.007 0.000 2.143 131 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 131 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 131 G C 0.109 175.006 174.900 -0.005 0.000 0.991 131 G CA 0.843 45.939 45.100 -0.007 0.000 0.689 131 G HN 0.932 nan 8.290 nan 0.000 0.522 132 R N -0.201 120.297 120.500 -0.004 0.000 2.832 132 R HA 0.856 5.196 4.340 0.000 0.000 0.271 132 R C -0.377 175.922 176.300 -0.003 0.000 0.996 132 R CA -0.062 56.038 56.100 0.000 0.000 0.977 132 R CB 1.686 31.990 30.300 0.006 0.000 1.168 132 R HN 0.894 nan 8.270 nan 0.000 0.482 133 A N 1.226 124.048 122.820 0.004 0.000 2.401 133 A HA 0.603 4.923 4.320 0.000 0.000 0.310 133 A C -0.970 176.631 177.584 0.028 0.000 1.075 133 A CA -0.610 51.429 52.037 0.004 0.000 0.746 133 A CB 1.752 20.751 19.000 -0.002 0.000 1.277 133 A HN 0.907 nan 8.150 nan 0.000 0.425 134 S N 0.524 116.254 115.700 0.051 0.000 2.634 134 S HA 0.839 5.309 4.470 0.000 0.000 0.296 134 S C 0.139 174.823 174.600 0.139 0.000 1.104 134 S CA -0.156 58.097 58.200 0.088 0.000 0.920 134 S CB 1.365 64.627 63.200 0.103 0.000 1.111 134 S HN 2.131 nan 8.310 nan 0.000 0.493 135 A N 1.122 124.022 122.820 0.134 0.000 2.520 135 A HA 0.397 4.717 4.320 0.000 0.000 0.235 135 A C -0.353 177.402 177.584 0.285 0.000 1.065 135 A CA -0.236 51.894 52.037 0.154 0.000 0.764 135 A CB -0.150 18.899 19.000 0.081 0.000 1.002 135 A HN 0.972 nan 8.150 nan 0.000 0.502 136 W N 3.858 125.157 121.300 -0.001 0.000 1.982 136 W HA 0.204 4.864 4.660 0.000 0.000 0.299 136 W C -1.312 175.205 176.519 -0.003 0.000 1.011 136 W CA -0.784 56.561 57.345 -0.001 0.000 1.324 136 W CB 0.775 30.236 29.460 0.001 0.000 1.372 136 W HN 0.827 nan 8.180 nan 0.000 0.323 137 N N 1.270 119.935 118.700 -0.058 0.000 2.477 137 N HA 0.450 5.190 4.740 0.000 0.000 0.284 137 N C -0.600 174.844 175.510 -0.109 0.000 1.182 137 N CA -0.306 52.713 53.050 -0.051 0.000 0.949 137 N CB 1.743 40.207 38.487 -0.038 0.000 1.204 137 N HN -0.078 nan 8.380 nan 0.000 0.526 138 S N 0.942 116.606 115.700 -0.060 0.000 2.454 138 S HA 0.536 5.006 4.470 0.000 0.000 0.306 138 S C -2.562 172.001 174.600 -0.060 0.000 1.100 138 S CA -1.078 57.085 58.200 -0.062 0.000 1.087 138 S CB 1.953 65.137 63.200 -0.026 0.000 1.019 138 S HN 0.336 nan 8.310 nan 0.000 0.480 139 P HA 0.281 nan 4.420 nan 0.000 0.274 139 P C -0.976 176.291 177.300 -0.054 0.000 1.231 139 P CA -0.448 62.612 63.100 -0.068 0.000 0.790 139 P CB 0.427 32.098 31.700 -0.049 0.000 0.951 140 Q N 0.735 120.489 119.800 -0.077 0.000 2.333 140 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 140 Q C -1.222 174.730 176.000 -0.080 0.000 1.007 140 Q CA -0.784 54.981 55.803 -0.062 0.000 0.810 140 Q CB 1.863 30.563 28.738 -0.063 0.000 1.264 140 Q HN 0.164 nan 8.270 nan 0.000 0.452 141 V N 2.347 122.244 119.914 -0.029 0.000 2.540 141 V HA 0.376 4.496 4.120 0.000 0.000 0.302 141 V C -0.766 175.331 176.094 0.005 0.000 1.035 141 V CA -0.793 61.511 62.300 0.006 0.000 0.873 141 V CB 2.111 34.009 31.823 0.125 0.000 0.992 141 V HN 0.689 nan 8.190 nan 0.000 0.428 142 D N 1.977 122.389 120.400 0.020 0.000 2.252 142 D HA 0.697 5.337 4.640 0.000 0.000 0.245 142 D C -1.004 175.339 176.300 0.073 0.000 1.009 142 D CA -0.024 53.977 54.000 0.001 0.000 0.870 142 D CB 2.268 43.045 40.800 -0.038 0.000 1.251 142 D HN 0.402 nan 8.370 nan 0.000 0.460 143 V N 1.560 121.473 119.914 -0.002 0.000 2.733 143 V HA 0.425 4.545 4.120 0.000 0.000 0.306 143 V C -1.477 174.608 176.094 -0.015 0.000 1.084 143 V CA -0.685 61.625 62.300 0.016 0.000 0.905 143 V CB 1.856 33.573 31.823 -0.176 0.000 1.010 143 V HN 0.618 nan 8.190 nan 0.000 0.424 144 E N 6.158 126.406 120.200 0.081 0.000 2.191 144 E HA 0.734 5.084 4.350 0.000 0.000 0.274 144 E C -1.318 175.403 176.600 0.202 0.000 0.948 144 E CA -0.954 55.509 56.400 0.106 0.000 0.802 144 E CB 2.631 32.407 29.700 0.128 0.000 1.137 144 E HN 0.493 nan 8.360 nan 0.000 0.397 145 L N 3.007 124.392 121.223 0.270 0.000 2.470 145 L HA 0.510 4.850 4.340 0.000 0.000 0.268 145 L C -1.855 175.152 176.870 0.227 0.000 0.964 145 L CA -0.673 54.298 54.840 0.219 0.000 0.839 145 L CB 1.725 43.860 42.059 0.126 0.000 1.276 145 L HN 0.744 nan 8.230 nan 0.000 0.403 146 I N 5.954 126.636 120.570 0.186 0.000 2.418 146 I HA 0.410 4.580 4.170 0.000 0.000 0.287 146 I C -0.694 175.437 176.117 0.024 0.000 1.008 146 I CA -0.549 60.796 61.300 0.075 0.000 1.104 146 I CB 1.680 39.723 38.000 0.073 0.000 1.264 146 I HN 0.451 nan 8.210 nan 0.000 0.438 147 L N 5.930 127.128 121.223 -0.042 0.000 2.343 147 L HA 0.565 4.905 4.340 0.000 0.000 0.275 147 L C -0.099 176.677 176.870 -0.157 0.000 1.056 147 L CA -0.364 54.428 54.840 -0.080 0.000 0.804 147 L CB 1.632 43.634 42.059 -0.094 0.000 1.203 147 L HN 0.619 nan 8.230 nan 0.000 0.440 148 E N 1.803 121.917 120.200 -0.144 0.000 2.308 148 E HA 0.232 4.582 4.350 0.000 0.000 0.275 148 E C -1.135 175.373 176.600 -0.153 0.000 0.890 148 E CA -0.698 55.600 56.400 -0.171 0.000 0.754 148 E CB 1.749 31.394 29.700 -0.093 0.000 1.207 148 E HN 0.526 nan 8.360 nan 0.000 0.426 149 E N 3.474 123.564 120.200 -0.184 0.000 2.481 149 E HA 0.021 4.371 4.350 0.000 0.000 0.263 149 E C -1.992 174.587 176.600 -0.034 0.000 0.992 149 E CA -0.897 55.453 56.400 -0.083 0.000 0.938 149 E CB 0.230 29.930 29.700 -0.001 0.000 0.933 149 E HN 0.354 nan 8.360 nan 0.000 0.453 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 150 P CB 0.000 31.703 31.700 0.005 0.000 0.726