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 3dr6_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTIRFADKA DCAAITEIYN HAVLHTAAIW NDRTVDTDNR LAWYEARQLL DATA SEQUENCE GYPVLVSEEN GVVTGYASFG DWRSFDGFRY TVEHSVYVHP AHQGKGLGRK DATA SEQUENCE LLSRLIDEAR RCGKHVXVAG IESQNAASIR LHHSLGFTVT AQXPQVGVKF DATA SEQUENCE GRWLDLTFXQ LQLDEHAAPD AC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.578 177.584 -0.009 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 I N 1.815 122.369 120.570 -0.026 0.000 2.465 3 I HA 0.727 4.899 4.170 0.003 0.000 0.291 3 I C 0.040 176.118 176.117 -0.066 0.000 1.014 3 I CA -0.970 60.304 61.300 -0.044 0.000 1.093 3 I CB 2.008 39.972 38.000 -0.061 0.000 1.267 3 I HN 0.878 nan 8.210 nan 0.000 0.431 4 R N 3.954 124.414 120.500 -0.066 0.000 2.817 4 R HA 0.590 4.932 4.340 0.003 0.000 0.268 4 R C -1.513 174.730 176.300 -0.096 0.000 1.027 4 R CA -0.897 55.166 56.100 -0.061 0.000 0.928 4 R CB 1.041 31.367 30.300 0.044 0.000 1.228 4 R HN 0.111 nan 8.270 nan 0.000 0.469 5 F N 1.223 121.210 119.950 0.061 0.000 2.518 5 F HA 0.319 4.848 4.527 0.004 0.000 0.359 5 F C 1.221 177.082 175.800 0.103 0.000 1.118 5 F CA 0.473 58.517 58.000 0.075 0.000 1.287 5 F CB 0.723 39.757 39.000 0.056 0.000 1.132 5 F HN 0.727 nan 8.300 nan 0.000 0.587 6 A N 2.366 125.385 122.820 0.332 0.000 2.366 6 A HA 0.431 4.753 4.320 0.003 0.000 0.249 6 A C -0.296 177.475 177.584 0.313 0.000 1.084 6 A CA -0.329 51.885 52.037 0.295 0.000 0.794 6 A CB 0.125 19.342 19.000 0.362 0.000 1.034 6 A HN 0.771 nan 8.150 nan 0.000 0.491 7 D N -0.734 119.763 120.400 0.161 0.000 2.585 7 D HA 0.340 4.983 4.640 0.003 0.000 0.254 7 D C 0.351 176.517 176.300 -0.223 0.000 1.067 7 D CA -0.677 53.362 54.000 0.066 0.000 1.090 7 D CB 0.649 41.482 40.800 0.055 0.000 1.408 7 D HN 0.324 nan 8.370 nan 0.000 0.554 8 K N -0.615 119.591 120.400 -0.323 0.000 2.209 8 K HA -0.005 4.317 4.320 0.003 0.000 0.204 8 K C 1.804 178.267 176.600 -0.229 0.000 1.048 8 K CA 1.142 57.166 56.287 -0.438 0.000 0.940 8 K CB -0.277 32.039 32.500 -0.306 0.000 0.729 8 K HN 0.489 nan 8.250 nan 0.000 0.451 9 A N 1.674 124.418 122.820 -0.126 0.000 2.121 9 A HA -0.156 4.166 4.320 0.003 0.000 0.218 9 A C 1.196 178.743 177.584 -0.062 0.000 1.154 9 A CA 1.435 53.428 52.037 -0.073 0.000 0.679 9 A CB -0.157 18.820 19.000 -0.038 0.000 0.795 9 A HN 0.175 nan 8.150 nan 0.000 0.458 10 D N -0.987 119.370 120.400 -0.071 0.000 2.363 10 D HA -0.057 4.585 4.640 0.003 0.000 0.220 10 D C 1.662 177.928 176.300 -0.057 0.000 0.994 10 D CA 0.583 54.561 54.000 -0.037 0.000 0.890 10 D CB -0.563 40.242 40.800 0.008 0.000 0.906 10 D HN 0.474 nan 8.370 nan 0.000 0.530 11 C N 1.284 120.523 119.300 -0.101 0.000 2.393 11 C HA -0.202 4.260 4.460 0.003 0.000 0.276 11 C C 2.913 177.867 174.990 -0.060 0.000 1.215 11 C CA 1.614 60.576 59.018 -0.093 0.000 1.743 11 C CB -0.910 26.766 27.740 -0.107 0.000 2.044 11 C HN 0.393 nan 8.230 nan 0.000 0.464 12 A N 0.283 123.081 122.820 -0.038 0.000 1.883 12 A HA 0.037 4.359 4.320 0.003 0.000 0.217 12 A C 2.493 180.081 177.584 0.006 0.000 1.186 12 A CA 2.627 54.657 52.037 -0.013 0.000 0.624 12 A CB -1.299 17.699 19.000 -0.002 0.000 0.822 12 A HN 0.924 nan 8.150 nan 0.000 0.444 13 A N -0.201 122.628 122.820 0.014 0.000 1.877 13 A HA -0.096 4.226 4.320 0.003 0.000 0.216 13 A C 2.148 179.762 177.584 0.049 0.000 1.186 13 A CA 1.577 53.648 52.037 0.056 0.000 0.620 13 A CB -0.635 18.402 19.000 0.062 0.000 0.822 13 A HN 0.507 nan 8.150 nan 0.000 0.443 14 I N -0.487 120.054 120.570 -0.047 0.000 2.179 14 I HA -0.242 3.930 4.170 0.003 0.000 0.242 14 I C 2.626 178.657 176.117 -0.144 0.000 1.088 14 I CA 1.775 62.936 61.300 -0.232 0.000 1.357 14 I CB -0.684 37.037 38.000 -0.465 0.000 1.051 14 I HN 0.266 nan 8.210 nan 0.000 0.409 15 T N 0.719 115.216 114.554 -0.094 0.000 2.665 15 T HA -0.248 4.104 4.350 0.003 0.000 0.268 15 T C 1.675 176.419 174.700 0.072 0.000 1.035 15 T CA 2.022 64.103 62.100 -0.032 0.000 1.151 15 T CB -0.419 68.433 68.868 -0.028 0.000 0.862 15 T HN 0.623 nan 8.240 nan 0.000 0.438 16 E N 0.731 120.972 120.200 0.067 0.000 2.208 16 E HA -0.012 4.340 4.350 0.003 0.000 0.193 16 E C 2.107 178.763 176.600 0.092 0.000 0.988 16 E CA 0.753 57.200 56.400 0.079 0.000 0.828 16 E CB -0.513 29.227 29.700 0.068 0.000 0.763 16 E HN 0.463 nan 8.360 nan 0.000 0.478 17 I N 0.447 121.101 120.570 0.139 0.000 2.252 17 I HA -0.243 3.929 4.170 0.003 0.000 0.245 17 I C 2.463 178.695 176.117 0.192 0.000 1.102 17 I CA 1.262 62.669 61.300 0.178 0.000 1.385 17 I CB -0.359 37.853 38.000 0.353 0.000 1.064 17 I HN 0.119 nan 8.210 nan 0.000 0.414 18 Y N 2.323 122.698 120.300 0.125 0.000 2.114 18 Y HA -0.337 4.215 4.550 0.003 0.000 0.282 18 Y C 2.421 178.237 175.900 -0.139 0.000 1.165 18 Y CA 1.918 59.983 58.100 -0.057 0.000 1.148 18 Y CB -0.352 38.074 38.460 -0.057 0.000 0.972 18 Y HN 0.189 nan 8.280 nan 0.000 0.504 19 N N -0.775 117.926 118.700 0.001 0.000 2.120 19 N HA -0.225 4.518 4.740 0.003 0.000 0.188 19 N C 2.011 177.452 175.510 -0.115 0.000 1.024 19 N CA 1.575 54.576 53.050 -0.082 0.000 0.852 19 N CB -0.865 37.642 38.487 0.033 0.000 1.003 19 N HN 0.557 nan 8.380 nan 0.000 0.424 20 H N 0.828 119.841 119.070 -0.095 0.000 2.319 20 H HA -0.031 4.526 4.556 0.003 0.000 0.299 20 H C 1.696 177.024 175.328 -0.000 0.000 1.092 20 H CA 1.736 57.781 56.048 -0.005 0.000 1.302 20 H CB 0.090 29.808 29.762 -0.073 0.000 1.373 20 H HN 0.187 nan 8.280 nan 0.000 0.497 21 A N 0.487 123.220 122.820 -0.144 0.000 1.908 21 A HA -0.118 4.204 4.320 0.003 0.000 0.218 21 A C 2.872 180.219 177.584 -0.395 0.000 1.181 21 A CA 1.674 53.524 52.037 -0.313 0.000 0.627 21 A CB -0.966 17.564 19.000 -0.783 0.000 0.818 21 A HN 0.314 nan 8.150 nan 0.000 0.445 22 V N -0.111 119.479 119.914 -0.540 0.000 2.490 22 V HA -0.205 3.918 4.120 0.003 0.000 0.250 22 V C 2.380 178.263 176.094 -0.351 0.000 1.061 22 V CA 1.805 63.812 62.300 -0.487 0.000 1.064 22 V CB -0.544 30.943 31.823 -0.560 0.000 0.670 22 V HN 0.565 nan 8.190 nan 0.000 0.461 23 L N -1.698 119.310 121.223 -0.358 0.000 2.418 23 L HA 0.070 4.412 4.340 0.003 0.000 0.218 23 L C 1.578 178.062 176.870 -0.644 0.000 1.125 23 L CA 0.549 55.104 54.840 -0.474 0.000 0.835 23 L CB -0.305 41.429 42.059 -0.541 0.000 0.953 23 L HN 0.480 nan 8.230 nan 0.000 0.454 24 H N -2.024 116.939 119.070 -0.178 0.000 3.917 24 H HA 0.289 4.847 4.556 0.003 0.000 0.340 24 H C 0.866 176.205 175.328 0.020 0.000 1.557 24 H CA -0.129 55.865 56.048 -0.090 0.000 1.383 24 H CB 0.275 29.878 29.762 -0.266 0.000 0.899 24 H HN -0.263 nan 8.280 nan 0.000 0.779 25 T N 0.470 115.089 114.554 0.108 0.000 3.031 25 T HA 0.086 4.438 4.350 0.003 0.000 0.254 25 T C 1.995 176.674 174.700 -0.035 0.000 1.060 25 T CA 0.747 62.870 62.100 0.038 0.000 1.135 25 T CB -0.233 68.639 68.868 0.007 0.000 0.896 25 T HN 0.534 nan 8.240 nan 0.000 0.472 26 A N 1.743 124.563 122.820 -0.000 0.000 1.908 26 A HA 0.276 4.598 4.320 0.003 0.000 0.218 26 A C 1.774 179.397 177.584 0.066 0.000 1.181 26 A CA 1.419 53.495 52.037 0.064 0.000 0.627 26 A CB -0.588 18.512 19.000 0.167 0.000 0.818 26 A HN 0.486 nan 8.150 nan 0.000 0.445 27 A N -0.861 121.873 122.820 -0.143 0.000 3.079 27 A HA 0.564 4.886 4.320 0.003 0.000 0.315 27 A C 0.749 178.171 177.584 -0.271 0.000 1.334 27 A CA -0.438 51.492 52.037 -0.179 0.000 1.048 27 A CB -0.475 18.239 19.000 -0.476 0.000 1.156 27 A HN 0.357 nan 8.150 nan 0.000 0.523 28 I N -0.543 119.769 120.570 -0.430 0.000 2.756 28 I HA -0.107 4.065 4.170 0.003 0.000 0.262 28 I C 1.172 176.926 176.117 -0.604 0.000 1.225 28 I CA 1.402 62.319 61.300 -0.639 0.000 1.472 28 I CB -0.050 37.391 38.000 -0.932 0.000 1.094 28 I HN 0.788 nan 8.210 nan 0.000 0.454 29 W N -0.140 121.149 121.300 -0.018 0.000 3.278 29 W HA 0.237 4.899 4.660 0.003 0.000 0.308 29 W C 0.587 177.087 176.519 -0.030 0.000 1.253 29 W CA -0.653 56.685 57.345 -0.011 0.000 1.759 29 W CB -0.040 29.445 29.460 0.042 0.000 1.093 29 W HN -0.088 nan 8.180 nan 0.000 0.648 30 N N 0.829 119.565 118.700 0.061 0.000 2.265 30 N HA 0.071 4.813 4.740 0.003 0.000 0.300 30 N C 0.030 175.455 175.510 -0.141 0.000 1.148 30 N CA -0.113 52.938 53.050 0.001 0.000 0.772 30 N CB 1.849 40.364 38.487 0.047 0.000 1.434 30 N HN 0.002 nan 8.380 nan 0.000 0.481 31 D N -0.694 119.629 120.400 -0.128 0.000 2.514 31 D HA 0.074 4.716 4.640 0.003 0.000 0.225 31 D C -0.148 176.064 176.300 -0.146 0.000 1.159 31 D CA 0.112 53.993 54.000 -0.198 0.000 0.823 31 D CB 1.162 41.832 40.800 -0.217 0.000 1.097 31 D HN 0.227 nan 8.370 nan 0.000 0.519 32 R N 1.452 121.904 120.500 -0.080 0.000 2.346 32 R HA 0.409 4.751 4.340 0.003 0.000 0.311 32 R C 0.253 176.546 176.300 -0.013 0.000 0.983 32 R CA -0.377 55.697 56.100 -0.044 0.000 0.880 32 R CB 1.637 31.931 30.300 -0.009 0.000 1.100 32 R HN 0.079 nan 8.270 nan 0.000 0.453 33 T N -0.827 113.714 114.554 -0.022 0.000 2.802 33 T HA 0.364 4.716 4.350 0.003 0.000 0.305 33 T C 0.585 175.327 174.700 0.071 0.000 1.053 33 T CA -0.747 61.366 62.100 0.021 0.000 1.058 33 T CB 0.916 69.782 68.868 -0.004 0.000 0.988 33 T HN 0.360 nan 8.240 nan 0.000 0.539 34 V N -1.278 118.700 119.914 0.107 0.000 3.102 34 V HA 0.776 4.898 4.120 0.003 0.000 0.312 34 V C -0.821 175.294 176.094 0.035 0.000 1.135 34 V CA -1.284 61.054 62.300 0.063 0.000 1.022 34 V CB 1.838 33.681 31.823 0.035 0.000 1.056 34 V HN 1.106 nan 8.190 nan 0.000 0.436 35 D N -0.029 120.379 120.400 0.014 0.000 2.478 35 D HA 0.387 5.029 4.640 0.003 0.000 0.263 35 D C 0.911 177.208 176.300 -0.006 0.000 1.153 35 D CA 0.107 54.112 54.000 0.008 0.000 1.038 35 D CB 0.908 41.714 40.800 0.009 0.000 1.120 35 D HN 0.537 nan 8.370 nan 0.000 0.564 36 T N -0.776 113.775 114.554 -0.004 0.000 2.951 36 T HA -0.095 4.257 4.350 0.003 0.000 0.268 36 T C 0.882 175.580 174.700 -0.003 0.000 1.073 36 T CA 1.026 63.119 62.100 -0.012 0.000 1.134 36 T CB -0.260 68.600 68.868 -0.013 0.000 0.884 36 T HN 0.375 nan 8.240 nan 0.000 0.479 37 D N 1.421 121.824 120.400 0.005 0.000 2.123 37 D HA -0.117 4.525 4.640 0.003 0.000 0.196 37 D C 2.185 178.504 176.300 0.031 0.000 0.992 37 D CA 0.713 54.723 54.000 0.016 0.000 0.833 37 D CB -0.488 40.321 40.800 0.015 0.000 0.954 37 D HN 0.280 nan 8.370 nan 0.000 0.455 38 N N 0.851 119.564 118.700 0.021 0.000 2.069 38 N HA -0.171 4.571 4.740 0.003 0.000 0.191 38 N C 1.634 177.174 175.510 0.049 0.000 1.031 38 N CA 0.952 54.017 53.050 0.026 0.000 0.852 38 N CB 0.108 38.592 38.487 -0.006 0.000 1.018 38 N HN 0.024 nan 8.380 nan 0.000 0.423 39 R N 0.842 121.344 120.500 0.003 0.000 2.115 39 R HA 0.009 4.351 4.340 0.003 0.000 0.226 39 R C 2.056 178.503 176.300 0.244 0.000 1.100 39 R CA -0.026 56.105 56.100 0.052 0.000 0.980 39 R CB -1.063 29.171 30.300 -0.110 0.000 0.875 39 R HN 0.363 nan 8.270 nan 0.000 0.445 40 L N 0.785 122.085 121.223 0.129 0.000 2.042 40 L HA -0.130 4.212 4.340 0.003 0.000 0.210 40 L C 1.991 178.975 176.870 0.190 0.000 1.076 40 L CA 2.083 56.999 54.840 0.127 0.000 0.749 40 L CB -0.820 41.264 42.059 0.041 0.000 0.893 40 L HN 0.108 nan 8.230 nan 0.000 0.432 41 A N -0.883 122.031 122.820 0.156 0.000 1.933 41 A HA -0.291 4.031 4.320 0.003 0.000 0.218 41 A C 2.035 179.724 177.584 0.175 0.000 1.175 41 A CA 1.534 53.651 52.037 0.135 0.000 0.628 41 A CB -1.169 17.891 19.000 0.100 0.000 0.814 41 A HN 0.732 nan 8.150 nan 0.000 0.444 42 W N -0.648 120.672 121.300 0.033 0.000 2.355 42 W HA -0.251 4.410 4.660 0.003 0.000 0.309 42 W C 2.014 178.571 176.519 0.063 0.000 1.206 42 W CA 1.965 59.329 57.345 0.031 0.000 1.284 42 W CB -0.563 28.891 29.460 -0.010 0.000 1.145 42 W HN 0.446 nan 8.180 nan 0.000 0.502 43 Y N 1.559 121.876 120.300 0.027 0.000 2.128 43 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 43 Y C 2.373 178.141 175.900 -0.220 0.000 1.154 43 Y CA 2.783 60.756 58.100 -0.211 0.000 1.149 43 Y CB -0.648 37.840 38.460 0.047 0.000 0.976 43 Y HN 0.069 nan 8.280 nan 0.000 0.505 44 E N -0.070 120.185 120.200 0.091 0.000 2.110 44 E HA -0.227 4.125 4.350 0.003 0.000 0.193 44 E C 2.320 178.828 176.600 -0.153 0.000 0.988 44 E CA 0.893 57.289 56.400 -0.006 0.000 0.804 44 E CB -0.305 29.435 29.700 0.067 0.000 0.745 44 E HN 0.614 nan 8.360 nan 0.000 0.458 45 A N 1.484 124.203 122.820 -0.169 0.000 1.898 45 A HA -0.157 4.165 4.320 0.003 0.000 0.216 45 A C 2.049 179.443 177.584 -0.316 0.000 1.181 45 A CA 0.960 52.879 52.037 -0.197 0.000 0.620 45 A CB -0.204 18.717 19.000 -0.132 0.000 0.819 45 A HN 0.017 nan 8.150 nan 0.000 0.442 46 R N -0.241 119.976 120.500 -0.472 0.000 2.073 46 R HA -0.107 4.235 4.340 0.003 0.000 0.234 46 R C 2.206 178.239 176.300 -0.446 0.000 1.134 46 R CA 1.429 57.228 56.100 -0.502 0.000 0.952 46 R CB -0.769 29.111 30.300 -0.700 0.000 0.850 46 R HN 0.608 nan 8.270 nan 0.000 0.433 47 Q N 0.620 120.137 119.800 -0.472 0.000 2.135 47 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 47 Q C 2.143 177.980 176.000 -0.271 0.000 0.981 47 Q CA 0.851 56.434 55.803 -0.367 0.000 0.856 47 Q CB -0.540 27.986 28.738 -0.354 0.000 0.902 47 Q HN 0.154 nan 8.270 nan 0.000 0.425 48 L N 0.459 121.530 121.223 -0.253 0.000 2.083 48 L HA -0.109 4.233 4.340 0.003 0.000 0.209 48 L C 1.997 178.712 176.870 -0.259 0.000 1.083 48 L CA 1.429 56.144 54.840 -0.207 0.000 0.752 48 L CB -0.544 41.414 42.059 -0.168 0.000 0.899 48 L HN 0.154 nan 8.230 nan 0.000 0.433 49 L N -0.963 120.022 121.223 -0.398 0.000 2.492 49 L HA 0.167 4.509 4.340 0.003 0.000 0.223 49 L C 1.526 178.078 176.870 -0.531 0.000 1.132 49 L CA 0.590 55.058 54.840 -0.620 0.000 0.850 49 L CB -0.657 40.702 42.059 -1.167 0.000 0.966 49 L HN 0.499 nan 8.230 nan 0.000 0.454 50 G N -0.966 107.644 108.800 -0.317 0.000 2.160 50 G HA2 -0.293 3.669 3.960 0.003 0.000 0.251 50 G HA3 -0.293 3.669 3.960 0.003 0.000 0.251 50 G C -0.157 174.776 174.900 0.055 0.000 1.008 50 G CA -0.258 44.768 45.100 -0.125 0.000 0.724 50 G HN 0.160 nan 8.290 nan 0.000 0.514 51 Y N 0.623 120.828 120.300 -0.159 0.000 2.310 51 Y HA 0.525 5.078 4.550 0.004 0.000 0.326 51 Y C -1.464 174.217 175.900 -0.366 0.000 1.151 51 Y CA -3.521 54.412 58.100 -0.278 0.000 1.195 51 Y CB 1.010 39.261 38.460 -0.349 0.000 1.210 51 Y HN 0.041 nan 8.280 nan 0.000 0.483 52 P HA 0.232 nan 4.420 nan 0.000 0.278 52 P C -0.965 176.269 177.300 -0.110 0.000 1.238 52 P CA -0.222 62.857 63.100 -0.035 0.000 0.794 52 P CB 1.774 33.535 31.700 0.101 0.000 0.955 53 V N 4.188 124.126 119.914 0.039 0.000 2.407 53 V HA 0.344 4.466 4.120 0.003 0.000 0.291 53 V C 0.380 176.601 176.094 0.211 0.000 1.018 53 V CA -0.548 61.830 62.300 0.130 0.000 0.842 53 V CB 1.301 33.197 31.823 0.121 0.000 0.996 53 V HN 0.397 nan 8.190 nan 0.000 0.426 54 L N 5.469 126.794 121.223 0.170 0.000 2.334 54 L HA 0.845 5.187 4.340 0.003 0.000 0.272 54 L C -0.358 176.620 176.870 0.179 0.000 1.020 54 L CA -1.032 53.846 54.840 0.065 0.000 0.812 54 L CB 2.109 44.133 42.059 -0.058 0.000 1.264 54 L HN 0.564 nan 8.230 nan 0.000 0.439 55 V N -1.375 118.613 119.914 0.123 0.000 2.823 55 V HA 0.718 4.840 4.120 0.003 0.000 0.312 55 V C -0.043 176.091 176.094 0.067 0.000 1.072 55 V CA -0.667 61.721 62.300 0.147 0.000 0.937 55 V CB 1.621 33.530 31.823 0.143 0.000 1.013 55 V HN 0.822 nan 8.190 nan 0.000 0.430 56 S N 2.166 117.904 115.700 0.063 0.000 2.616 56 S HA 0.787 5.259 4.470 0.003 0.000 0.277 56 S C -0.444 174.148 174.600 -0.013 0.000 1.234 56 S CA -0.488 57.719 58.200 0.013 0.000 1.028 56 S CB 1.688 64.891 63.200 0.004 0.000 0.988 56 S HN 1.112 nan 8.310 nan 0.000 0.522 57 E N -0.111 120.067 120.200 -0.037 0.000 2.390 57 E HA 0.431 4.783 4.350 0.003 0.000 0.277 57 E C -1.879 174.679 176.600 -0.071 0.000 0.939 57 E CA -0.495 55.869 56.400 -0.059 0.000 0.769 57 E CB 1.901 31.587 29.700 -0.023 0.000 1.251 57 E HN 0.816 nan 8.360 nan 0.000 0.450 58 E N 3.203 123.346 120.200 -0.095 0.000 2.294 58 E HA 0.195 4.547 4.350 0.003 0.000 0.272 58 E C -1.027 175.545 176.600 -0.047 0.000 0.896 58 E CA -0.497 55.864 56.400 -0.066 0.000 0.802 58 E CB 0.799 30.450 29.700 -0.082 0.000 1.267 58 E HN 0.625 nan 8.360 nan 0.000 0.406 59 N N 3.494 122.181 118.700 -0.022 0.000 2.716 59 N HA -0.236 4.506 4.740 0.003 0.000 0.250 59 N C 0.471 175.972 175.510 -0.016 0.000 1.033 59 N CA 2.044 55.087 53.050 -0.012 0.000 0.727 59 N CB -1.219 37.266 38.487 -0.004 0.000 0.950 59 N HN 1.003 nan 8.380 nan 0.000 0.541 60 G N -2.648 106.141 108.800 -0.019 0.000 2.155 60 G HA2 -0.262 3.700 3.960 0.003 0.000 0.257 60 G HA3 -0.262 3.700 3.960 0.003 0.000 0.257 60 G C -0.034 174.852 174.900 -0.024 0.000 0.983 60 G CA 0.401 45.492 45.100 -0.015 0.000 0.676 60 G HN 0.751 nan 8.290 nan 0.000 0.528 61 V N 0.723 120.607 119.914 -0.049 0.000 2.459 61 V HA 0.547 4.669 4.120 0.003 0.000 0.295 61 V C 0.856 176.883 176.094 -0.111 0.000 1.029 61 V CA -0.936 61.321 62.300 -0.072 0.000 0.874 61 V CB 1.970 33.740 31.823 -0.088 0.000 0.985 61 V HN 0.210 nan 8.190 nan 0.000 0.438 62 V N 4.759 124.633 119.914 -0.067 0.000 2.479 62 V HA 0.128 4.250 4.120 0.003 0.000 0.281 62 V C 1.386 177.415 176.094 -0.107 0.000 1.031 62 V CA 0.916 63.194 62.300 -0.038 0.000 1.038 62 V CB 1.144 32.992 31.823 0.042 0.000 0.981 62 V HN 1.132 nan 8.190 nan 0.000 0.478 63 T N 0.697 115.165 114.554 -0.144 0.000 3.044 63 T HA 0.538 4.890 4.350 0.003 0.000 0.260 63 T C 0.558 175.294 174.700 0.060 0.000 1.019 63 T CA 0.332 62.282 62.100 -0.249 0.000 0.921 63 T CB 0.510 69.108 68.868 -0.451 0.000 1.053 63 T HN 1.144 nan 8.240 nan 0.000 0.533 64 G N 0.547 109.430 108.800 0.138 0.000 2.328 64 G HA2 0.480 4.442 3.960 0.003 0.000 0.295 64 G HA3 0.480 4.442 3.960 0.003 0.000 0.295 64 G C -2.066 173.012 174.900 0.297 0.000 1.413 64 G CA -0.658 44.572 45.100 0.215 0.000 0.817 64 G HN 0.637 nan 8.290 nan 0.000 0.546 65 Y N -1.936 118.454 120.300 0.150 0.000 2.638 65 Y HA 0.913 5.465 4.550 0.004 0.000 0.335 65 Y C -0.498 175.489 175.900 0.144 0.000 1.155 65 Y CA -1.157 57.036 58.100 0.155 0.000 1.046 65 Y CB 1.379 39.967 38.460 0.213 0.000 1.303 65 Y HN 1.738 nan 8.280 nan 0.000 0.460 66 A N 1.474 124.414 122.820 0.201 0.000 2.549 66 A HA 0.850 5.172 4.320 0.003 0.000 0.297 66 A C -1.142 176.595 177.584 0.255 0.000 1.061 66 A CA -0.012 52.072 52.037 0.078 0.000 0.690 66 A CB 1.708 20.729 19.000 0.034 0.000 1.287 66 A HN 1.308 nan 8.150 nan 0.000 0.402 67 S N -0.442 115.411 115.700 0.254 0.000 2.672 67 S HA 0.900 5.372 4.470 0.003 0.000 0.271 67 S C -1.787 172.958 174.600 0.241 0.000 1.171 67 S CA -0.319 57.996 58.200 0.192 0.000 0.817 67 S CB 1.030 64.465 63.200 0.392 0.000 1.150 67 S HN 1.795 nan 8.310 nan 0.000 0.478 68 F N -0.635 119.442 119.950 0.212 0.000 2.643 68 F HA 0.974 5.503 4.527 0.003 0.000 0.314 68 F C -0.015 175.888 175.800 0.173 0.000 1.096 68 F CA -0.474 57.634 58.000 0.180 0.000 0.953 68 F CB 0.960 40.017 39.000 0.096 0.000 1.345 68 F HN 0.774 nan 8.300 nan 0.000 0.468 69 G N -0.394 108.723 108.800 0.529 0.000 2.798 69 G HA2 0.449 4.411 3.960 0.003 0.000 0.286 69 G HA3 0.449 4.411 3.960 0.003 0.000 0.286 69 G C -1.772 173.387 174.900 0.431 0.000 1.389 69 G CA -0.977 44.426 45.100 0.505 0.000 0.894 69 G HN 0.619 nan 8.290 nan 0.000 0.488 70 D N -0.292 120.380 120.400 0.453 0.000 2.458 70 D HA 0.020 4.662 4.640 0.003 0.000 0.243 70 D C 0.516 177.017 176.300 0.334 0.000 1.146 70 D CA -0.278 53.941 54.000 0.365 0.000 0.877 70 D CB 1.522 42.518 40.800 0.327 0.000 1.176 70 D HN 0.407 nan 8.370 nan 0.000 0.461 71 W N 4.621 125.983 121.300 0.102 0.000 2.355 71 W HA -0.118 4.545 4.660 0.005 0.000 0.309 71 W C 0.251 176.759 176.519 -0.017 0.000 1.206 71 W CA 1.084 58.435 57.345 0.011 0.000 1.284 71 W CB 0.260 29.671 29.460 -0.081 0.000 1.145 71 W HN 0.240 nan 8.180 nan 0.000 0.502 72 R N -0.603 119.806 120.500 -0.151 0.000 2.795 72 R HA 0.313 4.655 4.340 0.003 0.000 0.275 72 R C -0.356 175.969 176.300 0.041 0.000 0.981 72 R CA -0.647 55.269 56.100 -0.305 0.000 0.917 72 R CB 1.551 31.350 30.300 -0.836 0.000 1.202 72 R HN -0.334 nan 8.270 nan 0.000 0.469 73 S N 1.956 117.620 115.700 -0.060 0.000 3.513 73 S HA 0.322 4.794 4.470 0.003 0.000 0.209 73 S C -1.040 173.326 174.600 -0.390 0.000 1.446 73 S CA -0.193 57.908 58.200 -0.166 0.000 1.150 73 S CB -0.585 62.466 63.200 -0.247 0.000 1.266 73 S HN 0.271 nan 8.310 nan 0.000 0.502 74 F N 0.545 120.604 119.950 0.180 0.000 2.591 74 F HA 0.271 4.800 4.527 0.003 0.000 0.309 74 F C 0.816 176.720 175.800 0.174 0.000 1.098 74 F CA -1.439 56.676 58.000 0.193 0.000 0.937 74 F CB 1.376 40.554 39.000 0.297 0.000 1.250 74 F HN 0.128 nan 8.300 nan 0.000 0.447 75 D N 0.280 120.822 120.400 0.237 0.000 2.264 75 D HA -0.063 4.579 4.640 0.003 0.000 0.208 75 D C 2.001 178.350 176.300 0.082 0.000 0.966 75 D CA 1.147 55.230 54.000 0.138 0.000 0.864 75 D CB -0.516 40.334 40.800 0.083 0.000 0.933 75 D HN 0.683 nan 8.370 nan 0.000 0.499 76 G N -0.608 108.164 108.800 -0.048 0.000 2.498 76 G HA2 -0.169 3.793 3.960 0.003 0.000 0.219 76 G HA3 -0.169 3.793 3.960 0.003 0.000 0.219 76 G C 0.705 175.366 174.900 -0.399 0.000 1.119 76 G CA 0.119 45.038 45.100 -0.302 0.000 0.766 76 G HN 0.349 nan 8.290 nan 0.000 0.552 77 F N 0.577 120.645 119.950 0.197 0.000 2.660 77 F HA 0.230 4.759 4.527 0.003 0.000 0.297 77 F C 2.255 178.205 175.800 0.250 0.000 1.132 77 F CA -0.374 57.774 58.000 0.247 0.000 1.372 77 F CB 0.287 39.439 39.000 0.253 0.000 1.003 77 F HN 0.091 nan 8.300 nan 0.000 0.524 78 R N -0.933 119.742 120.500 0.292 0.000 2.328 78 R HA -0.117 4.225 4.340 0.003 0.000 0.207 78 R C 0.293 176.622 176.300 0.049 0.000 1.056 78 R CA 1.320 57.522 56.100 0.169 0.000 1.016 78 R CB -0.690 29.645 30.300 0.059 0.000 0.872 78 R HN 0.308 nan 8.270 nan 0.000 0.471 79 Y N 0.816 121.208 120.300 0.152 0.000 2.485 79 Y HA 0.279 4.831 4.550 0.003 0.000 0.260 79 Y C 0.080 176.044 175.900 0.107 0.000 1.173 79 Y CA -0.084 58.087 58.100 0.118 0.000 1.252 79 Y CB 1.051 39.572 38.460 0.102 0.000 1.123 79 Y HN -0.085 nan 8.280 nan 0.000 0.524 80 T N 1.684 116.407 114.554 0.282 0.000 2.792 80 T HA 0.594 4.946 4.350 0.003 0.000 0.280 80 T C -0.510 174.285 174.700 0.158 0.000 0.990 80 T CA -0.658 61.563 62.100 0.201 0.000 0.960 80 T CB 1.511 70.582 68.868 0.339 0.000 0.939 80 T HN -0.033 nan 8.240 nan 0.000 0.439 81 V N 0.770 120.666 119.914 -0.029 0.000 2.960 81 V HA 0.784 4.906 4.120 0.003 0.000 0.315 81 V C -0.643 175.465 176.094 0.022 0.000 1.087 81 V CA -1.143 61.136 62.300 -0.034 0.000 0.982 81 V CB 2.114 33.680 31.823 -0.429 0.000 1.039 81 V HN 0.893 nan 8.190 nan 0.000 0.437 82 E N 1.667 121.975 120.200 0.180 0.000 2.165 82 E HA 0.493 4.845 4.350 0.003 0.000 0.266 82 E C -0.791 175.968 176.600 0.265 0.000 0.889 82 E CA -0.692 55.810 56.400 0.171 0.000 0.756 82 E CB 1.163 31.031 29.700 0.280 0.000 1.131 82 E HN 1.066 nan 8.360 nan 0.000 0.411 83 H N 1.054 120.258 119.070 0.224 0.000 2.495 83 H HA 0.652 5.210 4.556 0.003 0.000 0.350 83 H C -0.647 174.787 175.328 0.177 0.000 1.202 83 H CA -0.828 55.377 56.048 0.262 0.000 1.322 83 H CB 1.386 31.284 29.762 0.227 0.000 1.544 83 H HN 0.293 nan 8.280 nan 0.000 0.565 84 S N 0.798 116.609 115.700 0.185 0.000 2.547 84 S HA 0.601 5.073 4.470 0.003 0.000 0.281 84 S C -1.368 173.036 174.600 -0.325 0.000 1.118 84 S CA -0.924 57.193 58.200 -0.139 0.000 0.947 84 S CB 1.470 64.624 63.200 -0.077 0.000 1.053 84 S HN 0.558 nan 8.310 nan 0.000 0.482 85 V N 3.416 122.974 119.914 -0.594 0.000 2.525 85 V HA 0.543 4.665 4.120 0.003 0.000 0.299 85 V C -1.814 173.842 176.094 -0.729 0.000 1.034 85 V CA -0.528 61.474 62.300 -0.496 0.000 0.863 85 V CB 1.180 32.899 31.823 -0.173 0.000 0.999 85 V HN 0.930 nan 8.190 nan 0.000 0.423 86 Y N 2.994 123.111 120.300 -0.305 0.000 2.391 86 Y HA 0.708 5.260 4.550 0.003 0.000 0.341 86 Y C -0.093 175.763 175.900 -0.074 0.000 0.965 86 Y CA -1.102 56.887 58.100 -0.185 0.000 1.067 86 Y CB 2.179 40.520 38.460 -0.198 0.000 1.199 86 Y HN 0.357 nan 8.280 nan 0.000 0.450 87 V N 2.971 122.986 119.914 0.169 0.000 2.547 87 V HA 0.204 4.326 4.120 0.003 0.000 0.299 87 V C 0.067 176.267 176.094 0.176 0.000 1.040 87 V CA -0.997 61.394 62.300 0.153 0.000 0.913 87 V CB 1.317 33.205 31.823 0.108 0.000 0.992 87 V HN 0.738 nan 8.190 nan 0.000 0.449 88 H N 7.602 126.746 119.070 0.123 0.000 2.964 88 H HA 0.090 4.648 4.556 0.003 0.000 0.328 88 H C -1.615 173.718 175.328 0.007 0.000 1.030 88 H CA -1.352 54.754 56.048 0.097 0.000 1.445 88 H CB 1.836 31.715 29.762 0.196 0.000 1.449 88 H HN 0.370 nan 8.280 nan 0.000 0.581 89 P HA -0.100 nan 4.420 nan 0.000 0.222 89 P C 0.799 178.070 177.300 -0.047 0.000 1.147 89 P CA 1.281 64.229 63.100 -0.254 0.000 0.790 89 P CB 0.085 31.314 31.700 -0.785 0.000 0.780 90 A N -0.899 122.034 122.820 0.189 0.000 2.238 90 A HA -0.060 4.262 4.320 0.003 0.000 0.208 90 A C 1.268 178.597 177.584 -0.426 0.000 1.177 90 A CA 0.599 52.570 52.037 -0.110 0.000 0.804 90 A CB -0.955 17.938 19.000 -0.178 0.000 0.823 90 A HN 0.246 nan 8.150 nan 0.000 0.482 91 H N -0.355 118.763 119.070 0.080 0.000 2.510 91 H HA 0.216 4.774 4.556 0.003 0.000 0.266 91 H C -0.244 175.099 175.328 0.026 0.000 1.146 91 H CA -0.260 55.805 56.048 0.028 0.000 0.993 91 H CB 0.109 29.880 29.762 0.015 0.000 1.727 91 H HN 0.611 nan 8.280 nan 0.000 0.590 92 Q N -0.364 119.469 119.800 0.056 0.000 2.382 92 Q HA 0.320 4.662 4.340 0.003 0.000 0.229 92 Q C 0.931 176.944 176.000 0.022 0.000 1.006 92 Q CA 0.529 56.354 55.803 0.037 0.000 0.916 92 Q CB 1.008 29.752 28.738 0.009 0.000 1.235 92 Q HN 0.564 nan 8.270 nan 0.000 0.512 93 G N 0.640 109.451 108.800 0.019 0.000 2.179 93 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 93 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 93 G C 0.421 175.330 174.900 0.016 0.000 0.977 93 G CA 0.337 45.444 45.100 0.011 0.000 0.641 93 G HN 0.565 nan 8.290 nan 0.000 0.533 94 K N 0.050 120.467 120.400 0.028 0.000 2.373 94 K HA 0.418 4.740 4.320 0.003 0.000 0.202 94 K C 1.673 178.285 176.600 0.020 0.000 1.025 94 K CA 0.222 56.526 56.287 0.029 0.000 1.115 94 K CB 0.728 33.259 32.500 0.053 0.000 0.858 94 K HN 1.236 nan 8.250 nan 0.000 0.525 95 G N 1.949 110.757 108.800 0.013 0.000 2.153 95 G HA2 -0.289 3.673 3.960 0.003 0.000 0.252 95 G HA3 -0.289 3.673 3.960 0.003 0.000 0.252 95 G C 0.753 175.652 174.900 -0.002 0.000 0.994 95 G CA 0.237 45.338 45.100 0.002 0.000 0.698 95 G HN 0.277 nan 8.290 nan 0.000 0.521 96 L N -0.023 121.207 121.223 0.010 0.000 2.093 96 L HA 0.068 4.411 4.340 0.003 0.000 0.208 96 L C 3.127 179.990 176.870 -0.011 0.000 1.085 96 L CA 1.602 56.446 54.840 0.007 0.000 0.755 96 L CB -0.735 41.343 42.059 0.031 0.000 0.904 96 L HN 0.355 nan 8.230 nan 0.000 0.435 97 G N -0.193 108.598 108.800 -0.015 0.000 2.446 97 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 97 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 97 G C 1.773 176.626 174.900 -0.078 0.000 1.168 97 G CA 0.698 45.770 45.100 -0.048 0.000 0.771 97 G HN 0.227 nan 8.290 nan 0.000 0.551 98 R N 0.533 120.992 120.500 -0.068 0.000 2.066 98 R HA -0.022 4.320 4.340 0.003 0.000 0.232 98 R C 2.584 178.848 176.300 -0.059 0.000 1.131 98 R CA 1.517 57.571 56.100 -0.077 0.000 0.955 98 R CB -0.264 30.005 30.300 -0.052 0.000 0.851 98 R HN 0.296 nan 8.270 nan 0.000 0.432 99 K N 0.308 120.684 120.400 -0.040 0.000 2.057 99 K HA -0.131 4.191 4.320 0.003 0.000 0.207 99 K C 2.198 178.775 176.600 -0.038 0.000 1.049 99 K CA 1.405 57.673 56.287 -0.032 0.000 0.931 99 K CB -0.150 32.337 32.500 -0.022 0.000 0.714 99 K HN 0.180 nan 8.250 nan 0.000 0.440 100 L N 0.505 121.704 121.223 -0.039 0.000 2.027 100 L HA -0.191 4.151 4.340 0.003 0.000 0.206 100 L C 2.387 179.228 176.870 -0.047 0.000 1.074 100 L CA 0.548 55.365 54.840 -0.038 0.000 0.745 100 L CB -0.343 41.696 42.059 -0.033 0.000 0.898 100 L HN 0.174 nan 8.230 nan 0.000 0.433 101 L N -0.761 120.416 121.223 -0.076 0.000 2.046 101 L HA -0.180 4.162 4.340 0.003 0.000 0.208 101 L C 2.577 179.409 176.870 -0.063 0.000 1.077 101 L CA 1.760 56.536 54.840 -0.107 0.000 0.747 101 L CB -0.566 41.372 42.059 -0.202 0.000 0.896 101 L HN 0.090 nan 8.230 nan 0.000 0.432 102 S N -0.571 115.099 115.700 -0.050 0.000 2.368 102 S HA -0.220 4.252 4.470 0.003 0.000 0.225 102 S C 2.061 176.648 174.600 -0.022 0.000 1.030 102 S CA 1.449 59.632 58.200 -0.029 0.000 0.999 102 S CB -0.358 62.825 63.200 -0.028 0.000 0.844 102 S HN 0.446 nan 8.310 nan 0.000 0.459 103 R N 1.244 121.727 120.500 -0.027 0.000 2.090 103 R HA 0.107 4.449 4.340 0.003 0.000 0.228 103 R C 1.997 178.296 176.300 -0.003 0.000 1.110 103 R CA 0.959 57.042 56.100 -0.029 0.000 0.973 103 R CB -0.937 29.328 30.300 -0.059 0.000 0.869 103 R HN 0.323 nan 8.270 nan 0.000 0.440 104 L N 0.310 121.542 121.223 0.016 0.000 2.083 104 L HA -0.011 4.331 4.340 0.003 0.000 0.209 104 L C 2.010 178.954 176.870 0.124 0.000 1.083 104 L CA 1.599 56.499 54.840 0.100 0.000 0.752 104 L CB -0.328 41.798 42.059 0.112 0.000 0.899 104 L HN 0.285 nan 8.230 nan 0.000 0.433 105 I N -0.770 119.822 120.570 0.035 0.000 2.179 105 I HA -0.297 3.875 4.170 0.003 0.000 0.242 105 I C 2.033 178.154 176.117 0.006 0.000 1.088 105 I CA 1.254 62.550 61.300 -0.007 0.000 1.357 105 I CB -0.492 37.489 38.000 -0.033 0.000 1.051 105 I HN 0.261 nan 8.210 nan 0.000 0.409 106 D N 0.759 121.171 120.400 0.020 0.000 2.116 106 D HA -0.192 4.450 4.640 0.003 0.000 0.193 106 D C 2.123 178.471 176.300 0.081 0.000 0.998 106 D CA 1.223 55.243 54.000 0.033 0.000 0.836 106 D CB -0.308 40.507 40.800 0.026 0.000 0.951 106 D HN 0.315 nan 8.370 nan 0.000 0.449 107 E N 0.635 120.913 120.200 0.130 0.000 2.110 107 E HA -0.091 4.261 4.350 0.003 0.000 0.193 107 E C 2.110 178.883 176.600 0.287 0.000 0.988 107 E CA 0.770 57.303 56.400 0.222 0.000 0.804 107 E CB -0.323 29.524 29.700 0.246 0.000 0.745 107 E HN 0.243 nan 8.360 nan 0.000 0.458 108 A N 1.688 124.649 122.820 0.235 0.000 1.902 108 A HA -0.189 4.133 4.320 0.003 0.000 0.217 108 A C 2.188 179.751 177.584 -0.035 0.000 1.181 108 A CA 1.318 53.323 52.037 -0.054 0.000 0.623 108 A CB -0.407 18.373 19.000 -0.367 0.000 0.818 108 A HN 0.108 nan 8.150 nan 0.000 0.443 109 R N -0.723 119.774 120.500 -0.005 0.000 2.081 109 R HA -0.082 4.260 4.340 0.003 0.000 0.235 109 R C 2.380 178.718 176.300 0.062 0.000 1.131 109 R CA 1.435 57.540 56.100 0.008 0.000 0.960 109 R CB -0.320 29.979 30.300 -0.002 0.000 0.856 109 R HN 0.491 nan 8.270 nan 0.000 0.436 110 R N -0.080 120.477 120.500 0.095 0.000 2.120 110 R HA -0.069 4.274 4.340 0.003 0.000 0.234 110 R C 2.017 178.396 176.300 0.132 0.000 1.123 110 R CA 1.102 57.271 56.100 0.116 0.000 0.975 110 R CB -0.223 30.160 30.300 0.138 0.000 0.866 110 R HN 0.238 nan 8.270 nan 0.000 0.446 111 C N 0.053 119.451 119.300 0.164 0.000 2.539 111 C HA 0.179 4.641 4.460 0.003 0.000 0.271 111 C C 1.488 176.548 174.990 0.117 0.000 1.412 111 C CA 0.458 59.586 59.018 0.183 0.000 1.729 111 C CB -0.953 26.970 27.740 0.304 0.000 1.739 111 C HN 0.808 nan 8.230 nan 0.000 0.570 112 G N 0.967 109.826 108.800 0.098 0.000 2.143 112 G HA2 -0.212 3.750 3.960 0.003 0.000 0.248 112 G HA3 -0.212 3.750 3.960 0.003 0.000 0.248 112 G C -0.038 174.944 174.900 0.136 0.000 0.991 112 G CA -0.036 45.136 45.100 0.120 0.000 0.689 112 G HN 0.456 nan 8.290 nan 0.000 0.522 113 K N -0.547 119.884 120.400 0.051 0.000 2.237 113 K HA 0.401 4.723 4.320 0.003 0.000 0.270 113 K C 0.837 177.498 176.600 0.100 0.000 1.015 113 K CA -0.470 55.844 56.287 0.044 0.000 0.949 113 K CB 1.172 33.567 32.500 -0.175 0.000 0.976 113 K HN 0.362 nan 8.250 nan 0.000 0.472 114 H N 0.123 119.227 119.070 0.056 0.000 2.516 114 H HA 0.211 4.770 4.556 0.004 0.000 0.284 114 H C 0.057 175.322 175.328 -0.105 0.000 0.999 114 H CA 0.568 56.597 56.048 -0.032 0.000 1.303 114 H CB 0.672 30.428 29.762 -0.009 0.000 1.452 114 H HN 0.226 nan 8.280 nan 0.000 0.530 118 A N 2.312 125.117 122.820 -0.025 0.000 2.318 118 A HA 0.902 5.224 4.320 0.003 0.000 0.324 118 A C 0.238 177.858 177.584 0.060 0.000 1.170 118 A CA 0.006 51.888 52.037 -0.260 0.000 0.810 118 A CB 1.525 20.133 19.000 -0.653 0.000 1.198 118 A HN 1.551 nan 8.150 nan 0.000 0.484 119 G N 1.571 110.475 108.800 0.173 0.000 2.347 119 G HA2 0.571 4.533 3.960 0.003 0.000 0.314 119 G HA3 0.571 4.533 3.960 0.003 0.000 0.314 119 G C -0.712 174.397 174.900 0.348 0.000 1.126 119 G CA -0.275 45.015 45.100 0.317 0.000 0.929 119 G HN 0.643 nan 8.290 nan 0.000 0.441 120 I N 1.109 121.820 120.570 0.234 0.000 2.533 120 I HA 0.250 4.423 4.170 0.003 0.000 0.290 120 I C 0.239 176.498 176.117 0.236 0.000 1.056 120 I CA -0.832 60.561 61.300 0.155 0.000 1.057 120 I CB 2.710 40.705 38.000 -0.008 0.000 1.240 120 I HN 0.476 nan 8.210 nan 0.000 0.423 121 E N 3.122 123.373 120.200 0.086 0.000 2.502 121 E HA 0.000 4.352 4.350 0.003 0.000 0.261 121 E C 0.604 177.254 176.600 0.084 0.000 0.974 121 E CA 0.125 56.570 56.400 0.076 0.000 0.936 121 E CB 0.817 30.443 29.700 -0.123 0.000 0.926 121 E HN 0.660 nan 8.360 nan 0.000 0.459 122 S N 3.176 118.939 115.700 0.105 0.000 2.399 122 S HA -0.180 4.292 4.470 0.003 0.000 0.231 122 S C 1.284 175.909 174.600 0.041 0.000 1.022 122 S CA 1.048 59.287 58.200 0.064 0.000 0.983 122 S CB -0.004 63.231 63.200 0.059 0.000 0.803 122 S HN 0.483 nan 8.310 nan 0.000 0.480 123 Q N 1.217 121.038 119.800 0.036 0.000 2.403 123 Q HA 0.208 4.550 4.340 0.003 0.000 0.203 123 Q C 0.367 176.375 176.000 0.013 0.000 0.932 123 Q CA 0.024 55.840 55.803 0.022 0.000 0.945 123 Q CB -0.215 28.535 28.738 0.020 0.000 1.045 123 Q HN 0.202 nan 8.270 nan 0.000 0.511 124 N N 0.589 119.297 118.700 0.014 0.000 2.968 124 N HA 0.157 4.899 4.740 0.003 0.000 0.271 124 N C 0.328 175.851 175.510 0.023 0.000 1.174 124 N CA 0.021 53.077 53.050 0.010 0.000 1.096 124 N CB 0.388 38.876 38.487 0.002 0.000 1.403 124 N HN 0.199 nan 8.380 nan 0.000 0.522 125 A N 2.537 125.367 122.820 0.017 0.000 1.972 125 A HA -0.100 4.222 4.320 0.003 0.000 0.219 125 A C 2.155 179.756 177.584 0.027 0.000 1.169 125 A CA 1.713 53.761 52.037 0.018 0.000 0.635 125 A CB -0.567 18.438 19.000 0.007 0.000 0.810 125 A HN 0.597 nan 8.150 nan 0.000 0.446 126 A N -0.842 121.993 122.820 0.025 0.000 1.902 126 A HA -0.111 4.211 4.320 0.003 0.000 0.217 126 A C 2.494 180.108 177.584 0.051 0.000 1.181 126 A CA 2.172 54.226 52.037 0.029 0.000 0.623 126 A CB -0.930 18.081 19.000 0.019 0.000 0.818 126 A HN 0.565 nan 8.150 nan 0.000 0.443 127 S N -0.585 115.157 115.700 0.071 0.000 2.383 127 S HA -0.080 4.392 4.470 0.003 0.000 0.227 127 S C 1.905 176.634 174.600 0.215 0.000 1.026 127 S CA 1.186 59.472 58.200 0.143 0.000 0.981 127 S CB -0.547 62.734 63.200 0.134 0.000 0.818 127 S HN 0.473 nan 8.310 nan 0.000 0.472 128 I N 1.175 121.821 120.570 0.127 0.000 2.163 128 I HA -0.222 3.950 4.170 0.003 0.000 0.243 128 I C 2.871 179.083 176.117 0.159 0.000 1.085 128 I CA 1.393 62.770 61.300 0.129 0.000 1.347 128 I CB -0.368 37.673 38.000 0.068 0.000 1.044 128 I HN 0.264 nan 8.210 nan 0.000 0.408 129 R N 0.433 120.994 120.500 0.102 0.000 2.083 129 R HA -0.207 4.135 4.340 0.003 0.000 0.237 129 R C 2.403 178.770 176.300 0.112 0.000 1.137 129 R CA 1.599 57.758 56.100 0.098 0.000 0.951 129 R CB -0.631 29.698 30.300 0.049 0.000 0.851 129 R HN 0.349 nan 8.270 nan 0.000 0.434 130 L N 0.111 121.371 121.223 0.061 0.000 1.989 130 L HA -0.252 4.090 4.340 0.003 0.000 0.211 130 L C 2.064 178.888 176.870 -0.077 0.000 1.071 130 L CA 1.858 56.677 54.840 -0.034 0.000 0.749 130 L CB -0.240 41.752 42.059 -0.111 0.000 0.890 130 L HN 0.241 nan 8.230 nan 0.000 0.431 131 H N -2.326 116.736 119.070 -0.013 0.000 2.357 131 H HA -0.207 4.350 4.556 0.003 0.000 0.301 131 H C 2.127 177.563 175.328 0.180 0.000 1.082 131 H CA 1.828 57.837 56.048 -0.067 0.000 1.342 131 H CB -0.173 29.417 29.762 -0.286 0.000 1.389 131 H HN 0.488 nan 8.280 nan 0.000 0.511 132 H N -0.149 119.046 119.070 0.208 0.000 2.387 132 H HA -0.063 4.494 4.556 0.002 0.000 0.299 132 H C 2.018 177.423 175.328 0.129 0.000 1.090 132 H CA 1.595 57.747 56.048 0.173 0.000 1.332 132 H CB 0.081 29.910 29.762 0.112 0.000 1.386 132 H HN 0.139 nan 8.280 nan 0.000 0.516 133 S N -0.444 115.355 115.700 0.164 0.000 2.474 133 S HA -0.023 4.449 4.470 0.003 0.000 0.235 133 S C 1.478 176.102 174.600 0.039 0.000 0.997 133 S CA 0.782 59.032 58.200 0.083 0.000 0.949 133 S CB 0.046 63.287 63.200 0.068 0.000 0.766 133 S HN 0.381 nan 8.310 nan 0.000 0.517 134 L N 0.361 121.635 121.223 0.084 0.000 2.741 134 L HA 0.316 4.658 4.340 0.003 0.000 0.237 134 L C 1.445 178.353 176.870 0.064 0.000 1.178 134 L CA 0.157 55.052 54.840 0.092 0.000 0.973 134 L CB 0.153 42.298 42.059 0.142 0.000 1.255 134 L HN 0.438 nan 8.230 nan 0.000 0.498 135 G N -0.662 108.131 108.800 -0.010 0.000 2.176 135 G HA2 -0.284 3.678 3.960 0.003 0.000 0.232 135 G HA3 -0.284 3.678 3.960 0.003 0.000 0.232 135 G C 0.148 174.946 174.900 -0.170 0.000 0.986 135 G CA -0.545 44.468 45.100 -0.145 0.000 0.643 135 G HN 0.136 nan 8.290 nan 0.000 0.522 136 F N 1.871 121.767 119.950 -0.090 0.000 2.518 136 F HA 0.538 5.066 4.527 0.002 0.000 0.359 136 F C 1.145 176.929 175.800 -0.027 0.000 1.118 136 F CA 0.715 58.702 58.000 -0.021 0.000 1.287 136 F CB 1.152 40.215 39.000 0.105 0.000 1.132 136 F HN -0.043 nan 8.300 nan 0.000 0.587 137 T N 2.381 117.031 114.554 0.159 0.000 2.863 137 T HA 0.399 4.751 4.350 0.003 0.000 0.285 137 T C -0.637 174.158 174.700 0.159 0.000 1.009 137 T CA -0.721 61.466 62.100 0.146 0.000 0.989 137 T CB 1.671 70.570 68.868 0.050 0.000 1.004 137 T HN 0.227 nan 8.240 nan 0.000 0.455 138 V N 3.807 123.818 119.914 0.160 0.000 2.529 138 V HA 0.183 4.305 4.120 0.003 0.000 0.292 138 V C 1.518 177.671 176.094 0.098 0.000 1.028 138 V CA 0.699 63.074 62.300 0.125 0.000 1.074 138 V CB 0.564 32.447 31.823 0.101 0.000 0.958 138 V HN 1.207 nan 8.190 nan 0.000 0.481 139 T N 0.844 115.461 114.554 0.106 0.000 3.058 139 T HA 0.619 4.971 4.350 0.003 0.000 0.278 139 T C 0.132 174.909 174.700 0.128 0.000 0.974 139 T CA 0.425 62.579 62.100 0.091 0.000 0.893 139 T CB 0.559 69.459 68.868 0.053 0.000 1.138 139 T HN 0.954 nan 8.240 nan 0.000 0.529 140 A N 0.730 123.647 122.820 0.162 0.000 2.520 140 A HA 0.846 5.168 4.320 0.003 0.000 0.298 140 A C -1.123 176.503 177.584 0.070 0.000 1.051 140 A CA -0.724 51.410 52.037 0.162 0.000 0.690 140 A CB 2.265 21.469 19.000 0.340 0.000 1.281 140 A HN 0.269 nan 8.150 nan 0.000 0.402 144 Q N -0.044 119.735 119.800 -0.035 0.000 2.480 144 Q HA -0.202 4.140 4.340 0.003 0.000 0.265 144 Q C 0.921 176.861 176.000 -0.101 0.000 1.072 144 Q CA 1.029 56.785 55.803 -0.078 0.000 1.018 144 Q CB -2.102 26.404 28.738 -0.387 0.000 1.433 144 Q HN 0.553 nan 8.270 nan 0.000 0.513 145 V N -4.291 115.598 119.914 -0.042 0.000 3.235 145 V HA 0.277 4.399 4.120 0.003 0.000 0.259 145 V C 0.986 177.089 176.094 0.016 0.000 1.133 145 V CA 1.297 63.556 62.300 -0.067 0.000 1.128 145 V CB 0.530 32.264 31.823 -0.148 0.000 0.757 145 V HN 0.320 nan 8.190 nan 0.000 0.469 146 G N -0.047 108.837 108.800 0.141 0.000 2.644 146 G HA2 0.666 4.628 3.960 0.003 0.000 0.307 146 G HA3 0.666 4.628 3.960 0.003 0.000 0.307 146 G C -1.075 174.056 174.900 0.385 0.000 1.250 146 G CA -0.101 45.163 45.100 0.273 0.000 0.996 146 G HN 1.054 nan 8.290 nan 0.000 0.489 147 V N -2.353 117.730 119.914 0.281 0.000 2.888 147 V HA 0.932 5.054 4.120 0.003 0.000 0.309 147 V C -0.824 175.281 176.094 0.017 0.000 1.114 147 V CA -1.119 61.255 62.300 0.124 0.000 0.940 147 V CB 1.571 33.387 31.823 -0.011 0.000 1.021 147 V HN 1.014 nan 8.190 nan 0.000 0.426 148 K N 2.673 123.027 120.400 -0.077 0.000 2.610 148 K HA 0.590 4.912 4.320 0.003 0.000 0.278 148 K C -0.974 175.490 176.600 -0.228 0.000 0.964 148 K CA -0.746 55.349 56.287 -0.319 0.000 0.859 148 K CB 1.467 33.650 32.500 -0.530 0.000 1.434 148 K HN 0.810 nan 8.250 nan 0.000 0.410 149 F N 1.102 120.994 119.950 -0.097 0.000 3.069 149 F HA -0.232 4.297 4.527 0.003 0.000 0.285 149 F C 0.995 176.730 175.800 -0.109 0.000 0.827 149 F CA 1.499 59.438 58.000 -0.102 0.000 1.108 149 F CB -1.997 36.945 39.000 -0.097 0.000 1.252 149 F HN 0.964 nan 8.300 nan 0.000 0.483 150 G N -0.133 108.641 108.800 -0.044 0.000 2.159 150 G HA2 -0.329 3.633 3.960 0.003 0.000 0.256 150 G HA3 -0.329 3.633 3.960 0.003 0.000 0.256 150 G C 0.296 175.089 174.900 -0.179 0.000 0.977 150 G CA 0.309 45.342 45.100 -0.111 0.000 0.652 150 G HN 0.923 nan 8.290 nan 0.000 0.531 151 R N -1.390 119.028 120.500 -0.137 0.000 2.854 151 R HA 0.644 4.986 4.340 0.003 0.000 0.271 151 R C -0.316 175.905 176.300 -0.132 0.000 0.994 151 R CA -1.436 54.560 56.100 -0.173 0.000 0.945 151 R CB 1.063 31.351 30.300 -0.020 0.000 1.194 151 R HN 0.140 nan 8.270 nan 0.000 0.476 152 W N 1.859 123.192 121.300 0.054 0.000 2.181 152 W HA 0.312 4.974 4.660 0.003 0.000 0.335 152 W C -0.185 176.384 176.519 0.083 0.000 1.310 152 W CA -0.590 56.791 57.345 0.060 0.000 1.226 152 W CB 0.499 29.985 29.460 0.043 0.000 1.155 152 W HN 0.202 nan 8.180 nan 0.000 0.565 153 L N 3.182 124.640 121.223 0.391 0.000 2.354 153 L HA 0.421 4.763 4.340 0.003 0.000 0.269 153 L C -0.514 176.533 176.870 0.295 0.000 1.005 153 L CA -1.236 53.794 54.840 0.317 0.000 0.819 153 L CB 1.395 43.681 42.059 0.379 0.000 1.311 153 L HN 0.245 nan 8.230 nan 0.000 0.423 154 D N 2.336 122.876 120.400 0.233 0.000 2.175 154 D HA 0.505 5.147 4.640 0.003 0.000 0.248 154 D C -0.754 175.674 176.300 0.213 0.000 1.047 154 D CA -0.222 53.869 54.000 0.151 0.000 0.883 154 D CB 2.601 43.456 40.800 0.091 0.000 1.180 154 D HN 0.185 nan 8.370 nan 0.000 0.438 155 L N 1.142 122.389 121.223 0.040 0.000 2.313 155 L HA 0.462 4.804 4.340 0.003 0.000 0.283 155 L C -0.589 176.177 176.870 -0.174 0.000 1.013 155 L CA -0.058 54.737 54.840 -0.074 0.000 0.816 155 L CB 1.753 43.469 42.059 -0.571 0.000 1.236 155 L HN 0.155 nan 8.230 nan 0.000 0.419 156 T N 5.336 119.834 114.554 -0.093 0.000 2.794 156 T HA 0.521 4.873 4.350 0.003 0.000 0.280 156 T C -0.350 174.266 174.700 -0.140 0.000 0.987 156 T CA 0.050 62.099 62.100 -0.085 0.000 0.993 156 T CB 0.433 69.308 68.868 0.012 0.000 0.939 156 T HN 0.361 nan 8.240 nan 0.000 0.449 160 L N 1.337 122.200 121.223 -0.599 0.000 2.376 160 L HA 0.457 4.799 4.340 0.003 0.000 0.275 160 L C -1.060 175.498 176.870 -0.519 0.000 0.987 160 L CA -0.097 54.268 54.840 -0.793 0.000 0.828 160 L CB 2.089 43.269 42.059 -1.464 0.000 1.249 160 L HN 0.803 nan 8.230 nan 0.000 0.409 161 Q N 3.588 123.131 119.800 -0.428 0.000 2.286 161 Q HA 0.341 4.683 4.340 0.003 0.000 0.257 161 Q C -0.077 175.682 176.000 -0.402 0.000 0.941 161 Q CA -0.125 55.403 55.803 -0.458 0.000 0.912 161 Q CB 1.131 29.613 28.738 -0.426 0.000 1.192 161 Q HN 0.914 nan 8.270 nan 0.000 0.410 162 L N 2.665 123.645 121.223 -0.405 0.000 2.590 162 L HA 0.221 4.563 4.340 0.003 0.000 0.227 162 L C -0.266 176.470 176.870 -0.223 0.000 1.099 162 L CA 0.168 54.843 54.840 -0.275 0.000 0.872 162 L CB 0.134 42.059 42.059 -0.224 0.000 1.088 162 L HN 0.736 nan 8.230 nan 0.000 0.479 163 D N -3.342 116.906 120.400 -0.254 0.000 2.665 163 D HA 0.137 4.779 4.640 0.003 0.000 0.287 163 D C -0.239 175.981 176.300 -0.134 0.000 1.266 163 D CA -0.627 53.233 54.000 -0.233 0.000 0.830 163 D CB 0.999 41.508 40.800 -0.485 0.000 1.356 163 D HN -0.236 nan 8.370 nan 0.000 0.437 164 E N -1.453 118.699 120.200 -0.079 0.000 2.651 164 E HA 0.195 4.547 4.350 0.003 0.000 0.208 164 E C -0.728 175.942 176.600 0.115 0.000 0.997 164 E CA -0.423 55.994 56.400 0.030 0.000 1.020 164 E CB -0.098 29.616 29.700 0.022 0.000 1.052 164 E HN 0.405 nan 8.360 nan 0.000 0.465 165 H N -0.661 118.439 119.070 0.050 0.000 3.001 165 H HA 0.044 4.602 4.556 0.004 0.000 0.334 165 H C 1.335 176.621 175.328 -0.070 0.000 1.034 165 H CA 0.005 56.036 56.048 -0.029 0.000 1.420 165 H CB 1.382 31.100 29.762 -0.073 0.000 1.405 165 H HN 0.272 nan 8.280 nan 0.000 0.593 166 A N 3.307 126.161 122.820 0.058 0.000 2.019 166 A HA 0.122 4.444 4.320 0.003 0.000 0.219 166 A C 1.089 178.633 177.584 -0.065 0.000 1.164 166 A CA 1.502 53.534 52.037 -0.010 0.000 0.644 166 A CB 0.040 19.029 19.000 -0.019 0.000 0.805 166 A HN 0.757 nan 8.150 nan 0.000 0.449 167 A N -1.422 121.341 122.820 -0.095 0.000 2.612 167 A HA 0.614 4.936 4.320 0.003 0.000 0.293 167 A C -3.024 174.426 177.584 -0.223 0.000 1.075 167 A CA -1.298 50.642 52.037 -0.162 0.000 0.680 167 A CB 0.418 19.349 19.000 -0.115 0.000 1.279 167 A HN 0.046 nan 8.150 nan 0.000 0.411 168 P HA 0.173 nan 4.420 nan 0.000 0.266 168 P C -0.834 176.381 177.300 -0.141 0.000 1.195 168 P CA 0.467 63.284 63.100 -0.471 0.000 0.768 168 P CB 0.629 31.912 31.700 -0.695 0.000 0.838 169 D N 0.613 121.024 120.400 0.018 0.000 2.479 169 D HA 0.268 4.910 4.640 0.003 0.000 0.218 169 D C 0.419 176.799 176.300 0.134 0.000 1.177 169 D CA -0.487 53.544 54.000 0.052 0.000 0.830 169 D CB 0.049 40.840 40.800 -0.014 0.000 1.014 169 D HN 0.309 nan 8.370 nan 0.000 0.503 170 A N 0.015 122.992 122.820 0.261 0.000 2.709 170 A HA 0.565 4.887 4.320 0.003 0.000 0.241 170 A C 0.099 177.789 177.584 0.176 0.000 0.879 170 A CA -0.274 51.881 52.037 0.197 0.000 1.120 170 A CB -1.023 18.076 19.000 0.166 0.000 1.226 170 A HN 0.295 nan 8.150 nan 0.000 0.468 171 C N 0.000 119.408 119.300 0.179 0.000 2.653 171 C HA 0.000 4.462 4.460 0.003 0.000 0.325 171 C CA 0.000 59.094 59.018 0.127 0.000 1.963 171 C CB 0.000 27.779 27.740 0.065 0.000 2.134 171 C HN 0.000 nan 8.230 nan 0.000 0.568