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 2c9d_1_J DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.585 177.584 0.001 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.001 19.000 0.001 0.000 0.831 16 S N -0.991 114.709 115.700 -0.001 0.000 2.507 16 S HA 0.100 4.570 4.470 -0.001 0.000 0.235 16 S C 1.546 176.147 174.600 0.002 0.000 0.988 16 S CA 1.423 59.624 58.200 0.001 0.000 0.944 16 S CB -0.170 63.029 63.200 -0.001 0.000 0.762 16 S HN 1.191 nan 8.310 nan 0.000 0.526 17 G N 1.120 109.919 108.800 -0.001 0.000 2.921 17 G HA2 0.313 4.272 3.960 -0.001 0.000 0.213 17 G HA3 0.313 4.272 3.960 -0.001 0.000 0.213 17 G C 0.387 175.289 174.900 0.004 0.000 1.143 17 G CA 0.325 45.423 45.100 -0.002 0.000 0.764 17 G HN 0.623 nan 8.290 nan 0.000 0.542 18 V N -0.476 119.443 119.914 0.009 0.000 2.686 18 V HA 0.669 4.788 4.120 -0.001 0.000 0.295 18 V C -0.331 175.786 176.094 0.038 0.000 1.055 18 V CA -1.138 61.174 62.300 0.020 0.000 1.050 18 V CB 1.184 33.018 31.823 0.019 0.000 0.984 18 V HN 0.102 nan 8.190 nan 0.000 0.482 19 R N 4.495 125.030 120.500 0.058 0.000 2.204 19 R HA 0.604 4.944 4.340 -0.001 0.000 0.341 19 R C -0.662 175.759 176.300 0.202 0.000 1.035 19 R CA -0.325 55.845 56.100 0.118 0.000 0.887 19 R CB 0.961 31.300 30.300 0.065 0.000 1.114 19 R HN 0.841 nan 8.270 nan 0.000 0.473 20 L N 2.197 123.513 121.223 0.154 0.000 2.322 20 L HA 0.784 5.124 4.340 -0.001 0.000 0.279 20 L C -0.792 176.026 176.870 -0.086 0.000 1.036 20 L CA -0.243 54.627 54.840 0.050 0.000 0.807 20 L CB 1.680 43.748 42.059 0.016 0.000 1.226 20 L HN 0.699 nan 8.230 nan 0.000 0.433 21 A N 5.836 128.489 122.820 -0.279 0.000 2.414 21 A HA 0.831 5.151 4.320 -0.001 0.000 0.306 21 A C -1.159 176.303 177.584 -0.204 0.000 1.054 21 A CA -0.487 51.286 52.037 -0.440 0.000 0.724 21 A CB 1.023 19.465 19.000 -0.929 0.000 1.267 21 A HN 0.638 nan 8.150 nan 0.000 0.418 22 I N 1.937 122.422 120.570 -0.142 0.000 2.447 22 I HA 0.446 4.616 4.170 -0.001 0.000 0.287 22 I C -0.846 175.237 176.117 -0.057 0.000 1.023 22 I CA -0.924 60.331 61.300 -0.075 0.000 1.083 22 I CB 1.964 39.938 38.000 -0.044 0.000 1.245 22 I HN 0.394 nan 8.210 nan 0.000 0.434 23 V N 6.389 126.279 119.914 -0.041 0.000 2.409 23 V HA 0.882 5.001 4.120 -0.001 0.000 0.291 23 V C -0.468 175.624 176.094 -0.004 0.000 1.020 23 V CA -0.065 62.223 62.300 -0.021 0.000 0.848 23 V CB 1.465 33.276 31.823 -0.021 0.000 0.990 23 V HN 0.822 nan 8.190 nan 0.000 0.430 24 A N 4.687 127.512 122.820 0.008 0.000 2.393 24 A HA 0.791 5.110 4.320 -0.001 0.000 0.306 24 A C -0.230 177.377 177.584 0.039 0.000 1.050 24 A CA -0.352 51.699 52.037 0.024 0.000 0.724 24 A CB 1.971 20.986 19.000 0.025 0.000 1.248 24 A HN 1.049 nan 8.150 nan 0.000 0.424 25 S N 0.720 116.454 115.700 0.056 0.000 2.603 25 S HA 0.403 4.873 4.470 -0.001 0.000 0.268 25 S C 1.002 175.668 174.600 0.109 0.000 1.317 25 S CA 0.193 58.443 58.200 0.083 0.000 1.012 25 S CB 0.801 64.056 63.200 0.091 0.000 0.926 25 S HN 0.730 nan 8.310 nan 0.000 0.539 26 S N 2.177 117.956 115.700 0.131 0.000 2.497 26 S HA 0.136 4.605 4.470 -0.001 0.000 0.218 26 S C 0.194 174.872 174.600 0.131 0.000 1.023 26 S CA -0.590 57.675 58.200 0.109 0.000 0.913 26 S CB -0.135 63.105 63.200 0.067 0.000 0.800 26 S HN 0.822 nan 8.310 nan 0.000 0.505 27 W N 5.249 126.527 121.300 -0.037 0.000 2.493 27 W HA -0.101 4.559 4.660 0.001 0.000 0.337 27 W C -0.303 176.165 176.519 -0.084 0.000 1.234 27 W CA 1.212 58.479 57.345 -0.129 0.000 1.286 27 W CB -0.349 29.038 29.460 -0.121 0.000 1.188 27 W HN 0.483 nan 8.180 nan 0.000 0.564 28 H N 2.673 121.766 119.070 0.037 0.000 2.905 28 H HA -0.150 4.406 4.556 -0.001 0.000 0.331 28 H C 1.194 176.552 175.328 0.050 0.000 1.078 28 H CA 0.916 56.995 56.048 0.052 0.000 1.084 28 H CB -1.554 28.297 29.762 0.148 0.000 1.617 28 H HN 0.677 nan 8.280 nan 0.000 0.383 29 G N 1.892 110.739 108.800 0.079 0.000 2.402 29 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 29 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 29 G C 1.680 176.615 174.900 0.058 0.000 1.162 29 G CA 0.813 45.945 45.100 0.053 0.000 0.777 29 G HN 0.421 nan 8.290 nan 0.000 0.539 30 K N -0.024 120.409 120.400 0.056 0.000 2.009 30 K HA -0.057 4.262 4.320 -0.001 0.000 0.210 30 K C 2.476 179.104 176.600 0.047 0.000 1.049 30 K CA 1.377 57.689 56.287 0.042 0.000 0.929 30 K CB -0.318 32.202 32.500 0.033 0.000 0.714 30 K HN 0.367 nan 8.250 nan 0.000 0.440 31 I N 0.725 121.334 120.570 0.064 0.000 2.286 31 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 31 I C 2.859 179.013 176.117 0.061 0.000 1.115 31 I CA 0.744 62.078 61.300 0.057 0.000 1.392 31 I CB -0.556 37.480 38.000 0.059 0.000 1.065 31 I HN 0.355 nan 8.210 nan 0.000 0.418 32 C N 1.535 120.883 119.300 0.081 0.000 2.413 32 C HA -0.225 4.235 4.460 -0.001 0.000 0.276 32 C C 2.535 177.552 174.990 0.046 0.000 1.236 32 C CA 1.598 60.658 59.018 0.070 0.000 1.735 32 C CB -0.979 26.810 27.740 0.081 0.000 2.031 32 C HN 0.485 nan 8.230 nan 0.000 0.474 33 D N 0.593 121.017 120.400 0.040 0.000 2.123 33 D HA -0.083 4.556 4.640 -0.001 0.000 0.196 33 D C 2.473 178.787 176.300 0.023 0.000 0.992 33 D CA 1.922 55.938 54.000 0.028 0.000 0.833 33 D CB -0.546 40.268 40.800 0.023 0.000 0.954 33 D HN 0.671 nan 8.370 nan 0.000 0.455 34 A N 0.659 123.494 122.820 0.025 0.000 1.858 34 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 34 A C 2.458 180.053 177.584 0.019 0.000 1.190 34 A CA 1.060 53.108 52.037 0.020 0.000 0.617 34 A CB -0.930 18.082 19.000 0.019 0.000 0.827 34 A HN 0.220 nan 8.150 nan 0.000 0.443 35 L N -1.146 120.092 121.223 0.024 0.000 2.013 35 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 35 L C 2.601 179.482 176.870 0.018 0.000 1.073 35 L CA 1.499 56.352 54.840 0.022 0.000 0.753 35 L CB -0.553 41.524 42.059 0.030 0.000 0.890 35 L HN 0.484 nan 8.230 nan 0.000 0.432 36 L N 0.113 121.348 121.223 0.019 0.000 2.083 36 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 36 L C 1.975 178.851 176.870 0.010 0.000 1.083 36 L CA 2.023 56.872 54.840 0.014 0.000 0.752 36 L CB -0.517 41.552 42.059 0.016 0.000 0.899 36 L HN 0.243 nan 8.230 nan 0.000 0.433 37 D N -1.258 119.149 120.400 0.012 0.000 2.144 37 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 37 D C 2.178 178.482 176.300 0.008 0.000 0.978 37 D CA 1.283 55.289 54.000 0.009 0.000 0.833 37 D CB -0.280 40.526 40.800 0.010 0.000 0.961 37 D HN 0.400 nan 8.370 nan 0.000 0.470 38 G N 0.094 108.899 108.800 0.008 0.000 2.418 38 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 38 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 38 G C 1.705 176.608 174.900 0.005 0.000 1.158 38 G CA 0.977 46.081 45.100 0.007 0.000 0.771 38 G HN 0.406 nan 8.290 nan 0.000 0.545 39 A N 1.121 123.944 122.820 0.005 0.000 1.883 39 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 39 A C 2.457 180.042 177.584 0.002 0.000 1.186 39 A CA 1.762 53.800 52.037 0.002 0.000 0.624 39 A CB -0.427 18.573 19.000 -0.000 0.000 0.822 39 A HN 0.381 nan 8.150 nan 0.000 0.444 40 R N -0.338 120.163 120.500 0.003 0.000 2.096 40 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 40 R C 2.243 178.545 176.300 0.004 0.000 1.127 40 R CA 1.569 57.671 56.100 0.003 0.000 0.968 40 R CB -0.306 29.996 30.300 0.004 0.000 0.861 40 R HN 0.508 nan 8.270 nan 0.000 0.440 41 K N 0.384 120.786 120.400 0.004 0.000 2.002 41 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 41 K C 2.115 178.717 176.600 0.004 0.000 1.048 41 K CA 1.442 57.731 56.287 0.004 0.000 0.930 41 K CB -0.167 32.335 32.500 0.004 0.000 0.714 41 K HN -0.033 nan 8.250 nan 0.000 0.438 42 V N 1.427 121.343 119.914 0.003 0.000 2.332 42 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 42 V C 2.320 178.416 176.094 0.003 0.000 1.055 42 V CA 2.023 64.325 62.300 0.003 0.000 1.038 42 V CB -0.753 31.071 31.823 0.003 0.000 0.651 42 V HN 0.392 nan 8.190 nan 0.000 0.450 43 A N 0.137 122.959 122.820 0.003 0.000 1.883 43 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 43 A C 2.440 180.027 177.584 0.005 0.000 1.186 43 A CA 2.435 54.475 52.037 0.004 0.000 0.624 43 A CB -0.894 18.108 19.000 0.004 0.000 0.822 43 A HN 0.595 nan 8.150 nan 0.000 0.444 44 A N -0.705 122.118 122.820 0.005 0.000 1.898 44 A HA 0.161 4.480 4.320 -0.001 0.000 0.216 44 A C 2.432 180.019 177.584 0.004 0.000 1.181 44 A CA 1.862 53.902 52.037 0.005 0.000 0.620 44 A CB -1.405 17.598 19.000 0.005 0.000 0.819 44 A HN 0.792 nan 8.150 nan 0.000 0.442 45 G N -1.027 107.775 108.800 0.004 0.000 2.442 45 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 45 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 45 G C 1.326 176.228 174.900 0.003 0.000 1.141 45 G CA 1.361 46.462 45.100 0.003 0.000 0.763 45 G HN 0.525 nan 8.290 nan 0.000 0.554 46 C N 0.595 119.897 119.300 0.003 0.000 2.573 46 C HA 0.504 4.963 4.460 -0.001 0.000 0.273 46 C C 2.109 177.101 174.990 0.003 0.000 1.346 46 C CA 0.055 59.074 59.018 0.003 0.000 1.702 46 C CB -1.060 26.681 27.740 0.003 0.000 1.751 46 C HN 0.847 nan 8.230 nan 0.000 0.583 47 G N 0.410 109.212 108.800 0.004 0.000 2.157 47 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.239 47 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.239 47 G C -0.061 174.843 174.900 0.006 0.000 0.982 47 G CA -0.353 44.750 45.100 0.004 0.000 0.650 47 G HN 0.507 nan 8.290 nan 0.000 0.527 48 L N 1.277 122.505 121.223 0.008 0.000 2.272 48 L HA 0.394 4.733 4.340 -0.001 0.000 0.284 48 L C 0.620 177.497 176.870 0.011 0.000 1.045 48 L CA -0.872 53.975 54.840 0.012 0.000 0.842 48 L CB 1.089 43.157 42.059 0.015 0.000 1.224 48 L HN -0.064 nan 8.230 nan 0.000 0.430 49 D N 1.063 121.470 120.400 0.011 0.000 2.234 49 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 49 D C 0.302 176.609 176.300 0.012 0.000 0.962 49 D CA 1.280 55.286 54.000 0.010 0.000 0.855 49 D CB 0.391 41.196 40.800 0.009 0.000 0.951 49 D HN 0.484 nan 8.370 nan 0.000 0.500 50 D N 0.448 120.858 120.400 0.017 0.000 2.364 50 D HA 0.180 4.819 4.640 -0.001 0.000 0.251 50 D C -2.448 173.869 176.300 0.028 0.000 1.282 50 D CA -1.340 52.672 54.000 0.020 0.000 0.927 50 D CB 1.211 42.023 40.800 0.019 0.000 1.267 50 D HN -0.144 nan 8.370 nan 0.000 0.531 51 P HA 0.273 nan 4.420 nan 0.000 0.276 51 P C -0.349 176.962 177.300 0.018 0.000 1.252 51 P CA -0.474 62.640 63.100 0.024 0.000 0.802 51 P CB 0.891 32.592 31.700 0.001 0.000 1.035 52 T N 0.814 115.376 114.554 0.013 0.000 2.752 52 T HA 0.259 4.608 4.350 -0.001 0.000 0.295 52 T C 0.138 174.809 174.700 -0.048 0.000 0.923 52 T CA -0.138 61.962 62.100 0.001 0.000 1.112 52 T CB -0.074 68.806 68.868 0.021 0.000 0.884 52 T HN 0.114 nan 8.240 nan 0.000 0.525 53 V N 4.923 124.826 119.914 -0.017 0.000 2.417 53 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 53 V C -0.126 175.962 176.094 -0.009 0.000 1.024 53 V CA -0.723 61.566 62.300 -0.019 0.000 0.861 53 V CB 1.795 33.614 31.823 -0.006 0.000 0.985 53 V HN 0.635 nan 8.190 nan 0.000 0.436 54 V N 5.391 125.297 119.914 -0.013 0.000 2.638 54 V HA 0.614 4.734 4.120 -0.001 0.000 0.306 54 V C -0.417 175.680 176.094 0.004 0.000 1.052 54 V CA -0.888 61.411 62.300 -0.002 0.000 0.885 54 V CB 2.325 34.145 31.823 -0.005 0.000 0.999 54 V HN 0.789 nan 8.190 nan 0.000 0.424 55 R N 2.898 123.406 120.500 0.012 0.000 2.474 55 R HA 0.794 5.134 4.340 -0.001 0.000 0.295 55 R C -0.516 175.799 176.300 0.025 0.000 0.980 55 R CA -0.449 55.663 56.100 0.021 0.000 0.934 55 R CB 1.929 32.243 30.300 0.023 0.000 1.101 55 R HN 0.657 nan 8.270 nan 0.000 0.469 56 V N -0.774 119.161 119.914 0.034 0.000 3.126 56 V HA 0.408 4.527 4.120 -0.001 0.000 0.314 56 V C 0.602 176.734 176.094 0.063 0.000 1.138 56 V CA -0.925 61.399 62.300 0.040 0.000 1.034 56 V CB 1.768 33.610 31.823 0.031 0.000 1.075 56 V HN 0.470 nan 8.190 nan 0.000 0.442 57 L N 1.503 122.770 121.223 0.074 0.000 2.249 57 L HA 0.619 4.958 4.340 -0.001 0.000 0.207 57 L C 1.158 178.137 176.870 0.182 0.000 1.090 57 L CA 1.912 56.824 54.840 0.120 0.000 0.802 57 L CB -0.338 41.788 42.059 0.111 0.000 0.947 57 L HN 1.096 nan 8.230 nan 0.000 0.453 58 G N -3.553 105.308 108.800 0.101 0.000 2.694 58 G HA2 0.504 4.464 3.960 -0.001 0.000 0.290 58 G HA3 0.504 4.464 3.960 -0.001 0.000 0.290 58 G C 0.299 175.188 174.900 -0.018 0.000 1.386 58 G CA 0.006 45.124 45.100 0.031 0.000 0.872 58 G HN -0.023 nan 8.290 nan 0.000 0.475 59 A N 0.085 122.858 122.820 -0.078 0.000 1.930 59 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 59 A C 2.209 179.757 177.584 -0.061 0.000 1.175 59 A CA 1.251 53.250 52.037 -0.062 0.000 0.627 59 A CB -0.399 18.549 19.000 -0.086 0.000 0.815 59 A HN 0.542 nan 8.150 nan 0.000 0.443 60 I N -0.024 120.500 120.570 -0.078 0.000 2.335 60 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 60 I C 1.750 177.846 176.117 -0.035 0.000 1.129 60 I CA 1.480 62.744 61.300 -0.060 0.000 1.402 60 I CB -1.337 36.626 38.000 -0.062 0.000 1.069 60 I HN 0.319 nan 8.210 nan 0.000 0.424 61 E N 0.527 120.713 120.200 -0.023 0.000 2.502 61 E HA 0.040 4.389 4.350 -0.001 0.000 0.194 61 E C 2.122 178.719 176.600 -0.006 0.000 1.062 61 E CA 0.144 56.540 56.400 -0.007 0.000 0.867 61 E CB -0.119 29.585 29.700 0.006 0.000 0.888 61 E HN 0.458 nan 8.360 nan 0.000 0.510 62 I N 0.993 121.556 120.570 -0.011 0.000 2.163 62 I HA -0.178 3.991 4.170 -0.001 0.000 0.240 62 I C -0.765 175.346 176.117 -0.010 0.000 1.081 62 I CA 0.974 62.268 61.300 -0.009 0.000 1.353 62 I CB -1.213 36.780 38.000 -0.011 0.000 1.054 62 I HN 0.091 nan 8.210 nan 0.000 0.407 63 P HA -0.200 nan 4.420 nan 0.000 0.216 63 P C 1.997 179.292 177.300 -0.007 0.000 1.157 63 P CA 1.314 64.407 63.100 -0.013 0.000 0.880 63 P CB -0.011 31.679 31.700 -0.017 0.000 0.791 64 V N -0.683 119.227 119.914 -0.006 0.000 2.594 64 V HA -0.159 3.960 4.120 -0.001 0.000 0.253 64 V C 2.071 178.167 176.094 0.003 0.000 1.069 64 V CA 1.679 63.978 62.300 -0.001 0.000 1.082 64 V CB -0.645 31.177 31.823 -0.001 0.000 0.680 64 V HN -0.076 nan 8.190 nan 0.000 0.469 65 V N -0.244 119.671 119.914 0.002 0.000 2.878 65 V HA 0.025 4.144 4.120 -0.001 0.000 0.250 65 V C 2.582 178.678 176.094 0.004 0.000 1.075 65 V CA 1.334 63.637 62.300 0.005 0.000 1.096 65 V CB -0.400 31.425 31.823 0.004 0.000 0.724 65 V HN 0.574 nan 8.190 nan 0.000 0.467 66 A N -0.566 122.253 122.820 -0.001 0.000 1.930 66 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 66 A C 2.211 179.800 177.584 0.009 0.000 1.175 66 A CA 1.863 53.898 52.037 -0.003 0.000 0.627 66 A CB -0.457 18.538 19.000 -0.008 0.000 0.815 66 A HN 0.551 nan 8.150 nan 0.000 0.443 67 Q N -0.670 119.136 119.800 0.009 0.000 2.061 67 Q HA -0.284 4.055 4.340 -0.001 0.000 0.204 67 Q C 2.033 178.047 176.000 0.023 0.000 0.984 67 Q CA 2.149 57.960 55.803 0.014 0.000 0.846 67 Q CB -0.138 28.605 28.738 0.008 0.000 0.902 67 Q HN 0.682 nan 8.270 nan 0.000 0.421 68 E N 0.150 120.365 120.200 0.024 0.000 2.072 68 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 68 E C 1.959 178.594 176.600 0.060 0.000 0.985 68 E CA 0.899 57.319 56.400 0.034 0.000 0.801 68 E CB -0.168 29.549 29.700 0.029 0.000 0.750 68 E HN 0.404 nan 8.360 nan 0.000 0.452 69 L N -0.196 121.065 121.223 0.064 0.000 2.191 69 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 69 L C 2.324 179.304 176.870 0.182 0.000 1.103 69 L CA 0.926 55.838 54.840 0.120 0.000 0.769 69 L CB -0.439 41.625 42.059 0.009 0.000 0.908 69 L HN 0.190 nan 8.230 nan 0.000 0.438 70 A N 0.046 122.922 122.820 0.094 0.000 2.121 70 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 70 A C 2.257 179.884 177.584 0.071 0.000 1.154 70 A CA 0.986 53.072 52.037 0.082 0.000 0.679 70 A CB -0.396 18.630 19.000 0.043 0.000 0.795 70 A HN 0.352 nan 8.150 nan 0.000 0.458 71 R N 0.018 120.554 120.500 0.060 0.000 2.307 71 R HA -0.035 4.304 4.340 -0.001 0.000 0.199 71 R C 0.410 176.711 176.300 0.001 0.000 1.000 71 R CA 1.043 57.160 56.100 0.028 0.000 1.023 71 R CB 0.018 30.331 30.300 0.021 0.000 0.908 71 R HN 0.740 nan 8.270 nan 0.000 0.473 72 N N -0.809 117.886 118.700 -0.008 0.000 2.381 72 N HA 0.011 4.750 4.740 -0.001 0.000 0.257 72 N C -1.105 174.174 175.510 -0.386 0.000 1.409 72 N CA -0.325 52.633 53.050 -0.153 0.000 0.836 72 N CB -0.131 38.249 38.487 -0.178 0.000 1.384 72 N HN 0.072 nan 8.380 nan 0.000 0.490 73 H N -0.943 118.128 119.070 0.003 0.000 2.928 73 H HA 0.434 4.989 4.556 -0.002 0.000 0.371 73 H C -0.342 174.988 175.328 0.002 0.000 1.186 73 H CA -0.719 55.331 56.048 0.003 0.000 1.134 73 H CB 1.838 31.602 29.762 0.003 0.000 1.824 73 H HN -0.118 nan 8.280 nan 0.000 0.554 74 D N 0.336 120.816 120.400 0.133 0.000 2.354 74 D HA 0.282 4.922 4.640 -0.001 0.000 0.209 74 D C -0.075 176.262 176.300 0.062 0.000 1.015 74 D CA 0.553 54.596 54.000 0.071 0.000 0.867 74 D CB 0.749 41.577 40.800 0.045 0.000 0.933 74 D HN 0.490 nan 8.370 nan 0.000 0.520 75 A N 0.237 123.102 122.820 0.074 0.000 2.540 75 A HA 0.538 4.858 4.320 -0.001 0.000 0.297 75 A C -1.296 176.289 177.584 0.002 0.000 1.056 75 A CA -0.565 51.492 52.037 0.033 0.000 0.700 75 A CB 1.591 20.604 19.000 0.021 0.000 1.280 75 A HN -0.105 nan 8.150 nan 0.000 0.398 76 V N 1.875 121.781 119.914 -0.013 0.000 2.540 76 V HA 0.592 4.711 4.120 -0.001 0.000 0.302 76 V C -0.481 175.593 176.094 -0.033 0.000 1.035 76 V CA -0.634 61.639 62.300 -0.045 0.000 0.873 76 V CB 1.787 33.588 31.823 -0.037 0.000 0.992 76 V HN 0.743 nan 8.190 nan 0.000 0.428 77 V N 3.763 123.652 119.914 -0.042 0.000 2.384 77 V HA 0.765 4.884 4.120 -0.001 0.000 0.287 77 V C 0.357 176.437 176.094 -0.024 0.000 1.020 77 V CA -0.471 61.813 62.300 -0.027 0.000 0.850 77 V CB 1.658 33.467 31.823 -0.023 0.000 0.987 77 V HN 0.998 nan 8.190 nan 0.000 0.436 78 A N 6.728 129.539 122.820 -0.015 0.000 2.276 78 A HA 0.896 5.216 4.320 -0.001 0.000 0.316 78 A C -0.834 176.749 177.584 -0.000 0.000 1.229 78 A CA -0.415 51.616 52.037 -0.009 0.000 0.851 78 A CB 0.536 19.529 19.000 -0.010 0.000 1.165 78 A HN 0.797 nan 8.150 nan 0.000 0.513 79 L N 2.208 123.436 121.223 0.007 0.000 2.386 79 L HA 0.871 5.211 4.340 -0.001 0.000 0.271 79 L C 0.446 177.336 176.870 0.034 0.000 0.993 79 L CA -0.355 54.496 54.840 0.019 0.000 0.819 79 L CB 2.543 44.614 42.059 0.020 0.000 1.294 79 L HN 0.986 nan 8.230 nan 0.000 0.414 80 G N 1.349 110.177 108.800 0.046 0.000 2.356 80 G HA2 0.518 4.478 3.960 -0.001 0.000 0.294 80 G HA3 0.518 4.478 3.960 -0.001 0.000 0.294 80 G C -2.221 172.731 174.900 0.087 0.000 1.423 80 G CA -0.499 44.645 45.100 0.072 0.000 0.806 80 G HN 0.294 nan 8.290 nan 0.000 0.527 81 V N -0.101 119.895 119.914 0.137 0.000 2.623 81 V HA 0.650 4.770 4.120 -0.001 0.000 0.304 81 V C -0.452 175.762 176.094 0.200 0.000 1.054 81 V CA -0.715 61.678 62.300 0.155 0.000 0.882 81 V CB 1.674 33.593 31.823 0.160 0.000 1.002 81 V HN 0.777 nan 8.190 nan 0.000 0.424 82 V N 6.196 126.210 119.914 0.166 0.000 2.407 82 V HA 0.553 4.673 4.120 -0.001 0.000 0.291 82 V C -0.313 175.960 176.094 0.299 0.000 1.018 82 V CA -0.371 62.054 62.300 0.208 0.000 0.842 82 V CB 1.724 33.618 31.823 0.118 0.000 0.996 82 V HN 0.702 nan 8.190 nan 0.000 0.426 83 I N 4.295 125.026 120.570 0.267 0.000 2.404 83 I HA 0.504 4.674 4.170 -0.001 0.000 0.293 83 I C 0.516 176.675 176.117 0.070 0.000 0.992 83 I CA -0.618 60.750 61.300 0.114 0.000 1.149 83 I CB 1.623 39.633 38.000 0.016 0.000 1.315 83 I HN 0.552 nan 8.210 nan 0.000 0.446 84 R N 3.499 123.812 120.500 -0.312 0.000 2.590 84 R HA 0.337 4.677 4.340 -0.001 0.000 0.274 84 R C 0.275 176.508 176.300 -0.112 0.000 1.061 84 R CA 0.275 56.099 56.100 -0.461 0.000 1.081 84 R CB 0.767 30.496 30.300 -0.951 0.000 0.984 84 R HN 0.898 nan 8.270 nan 0.000 0.448 85 G N 1.111 109.915 108.800 0.007 0.000 3.099 85 G HA2 0.080 4.040 3.960 -0.001 0.000 0.151 85 G HA3 0.080 4.040 3.960 -0.001 0.000 0.151 85 G C -0.175 174.742 174.900 0.029 0.000 1.265 85 G CA -0.256 44.871 45.100 0.046 0.000 0.981 85 G HN 0.640 nan 8.290 nan 0.000 0.601 86 Q N -0.442 119.389 119.800 0.051 0.000 2.247 86 Q HA 0.180 4.520 4.340 -0.001 0.000 0.211 86 Q C 0.458 176.497 176.000 0.064 0.000 0.861 86 Q CA 0.151 55.979 55.803 0.042 0.000 0.949 86 Q CB 0.961 29.718 28.738 0.032 0.000 1.115 86 Q HN 0.552 nan 8.270 nan 0.000 0.507 87 T N -3.146 111.468 114.554 0.099 0.000 2.942 87 T HA 0.386 4.736 4.350 -0.001 0.000 0.289 87 T C -2.364 172.449 174.700 0.189 0.000 1.044 87 T CA -2.082 60.098 62.100 0.132 0.000 1.023 87 T CB 1.537 70.487 68.868 0.137 0.000 1.123 87 T HN -0.258 nan 8.240 nan 0.000 0.512 88 P HA 0.092 nan 4.420 nan 0.000 0.244 88 P C 0.805 178.299 177.300 0.323 0.000 1.211 88 P CA 0.446 63.688 63.100 0.237 0.000 0.760 88 P CB -0.279 31.573 31.700 0.253 0.000 0.961 89 H N -1.071 118.136 119.070 0.230 0.000 2.352 89 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 89 H C 1.679 177.115 175.328 0.181 0.000 1.097 89 H CA 1.590 57.770 56.048 0.221 0.000 1.311 89 H CB -0.644 29.200 29.762 0.136 0.000 1.377 89 H HN 0.081 nan 8.280 nan 0.000 0.504 90 F N 1.299 121.333 119.950 0.140 0.000 2.115 90 F HA -0.291 4.237 4.527 0.001 0.000 0.300 90 F C 1.904 177.664 175.800 -0.067 0.000 1.092 90 F CA 2.063 60.084 58.000 0.034 0.000 1.245 90 F CB -0.416 38.601 39.000 0.027 0.000 0.995 90 F HN 0.166 nan 8.300 nan 0.000 0.481 91 D N -0.980 119.288 120.400 -0.220 0.000 2.218 91 D HA -0.186 4.453 4.640 -0.001 0.000 0.204 91 D C 1.873 177.780 176.300 -0.655 0.000 0.976 91 D CA 1.454 55.139 54.000 -0.525 0.000 0.853 91 D CB -0.339 40.157 40.800 -0.506 0.000 0.939 91 D HN 0.452 nan 8.370 nan 0.000 0.481 92 Y N -0.647 119.502 120.300 -0.251 0.000 2.503 92 Y HA 0.046 4.595 4.550 -0.002 0.000 0.278 92 Y C 2.299 178.032 175.900 -0.278 0.000 1.111 92 Y CA 0.006 57.953 58.100 -0.255 0.000 1.270 92 Y CB -0.204 38.098 38.460 -0.263 0.000 1.063 92 Y HN -0.178 nan 8.280 nan 0.000 0.548 93 V N -1.394 118.394 119.914 -0.210 0.000 2.307 93 V HA -0.307 3.813 4.120 -0.001 0.000 0.245 93 V C 2.207 178.162 176.094 -0.232 0.000 1.045 93 V CA 1.773 63.950 62.300 -0.205 0.000 1.024 93 V CB -0.841 30.872 31.823 -0.184 0.000 0.651 93 V HN 0.496 nan 8.190 nan 0.000 0.449 94 C N -0.191 118.892 119.300 -0.362 0.000 2.425 94 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 94 C C 2.531 177.383 174.990 -0.229 0.000 1.280 94 C CA 0.646 59.463 59.018 -0.336 0.000 1.744 94 C CB -1.052 26.372 27.740 -0.526 0.000 1.989 94 C HN 0.591 nan 8.230 nan 0.000 0.491 95 D N 0.937 121.200 120.400 -0.228 0.000 2.104 95 D HA -0.107 4.533 4.640 -0.001 0.000 0.194 95 D C 2.324 178.569 176.300 -0.092 0.000 0.994 95 D CA 1.851 55.763 54.000 -0.146 0.000 0.830 95 D CB -0.450 40.277 40.800 -0.121 0.000 0.959 95 D HN 0.479 nan 8.370 nan 0.000 0.452 96 A N 0.523 123.293 122.820 -0.084 0.000 1.877 96 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 96 A C 2.593 180.139 177.584 -0.064 0.000 1.186 96 A CA 1.433 53.432 52.037 -0.062 0.000 0.620 96 A CB -0.844 18.119 19.000 -0.062 0.000 0.822 96 A HN 0.154 nan 8.150 nan 0.000 0.443 97 V N -0.007 119.858 119.914 -0.081 0.000 2.332 97 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 97 V C 2.778 178.838 176.094 -0.057 0.000 1.055 97 V CA 2.542 64.801 62.300 -0.068 0.000 1.038 97 V CB -1.319 30.458 31.823 -0.077 0.000 0.651 97 V HN 0.650 nan 8.190 nan 0.000 0.450 98 T N -0.532 113.982 114.554 -0.068 0.000 2.652 98 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 98 T C 1.915 176.590 174.700 -0.041 0.000 1.039 98 T CA 1.875 63.943 62.100 -0.055 0.000 1.153 98 T CB -0.310 68.519 68.868 -0.065 0.000 0.863 98 T HN 0.545 nan 8.240 nan 0.000 0.428 99 Q N 0.265 120.040 119.800 -0.042 0.000 2.084 99 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 99 Q C 2.779 178.764 176.000 -0.025 0.000 0.978 99 Q CA 1.388 57.173 55.803 -0.030 0.000 0.844 99 Q CB -0.528 28.194 28.738 -0.028 0.000 0.898 99 Q HN 0.616 nan 8.270 nan 0.000 0.426 100 G N 1.098 109.881 108.800 -0.028 0.000 2.453 100 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 100 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 100 G C 1.421 176.310 174.900 -0.019 0.000 1.201 100 G CA 0.610 45.696 45.100 -0.023 0.000 0.784 100 G HN 0.163 nan 8.290 nan 0.000 0.545 101 L N 0.547 121.757 121.223 -0.021 0.000 2.046 101 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 101 L C 3.226 180.088 176.870 -0.014 0.000 1.077 101 L CA 1.689 56.519 54.840 -0.017 0.000 0.747 101 L CB -1.074 40.974 42.059 -0.019 0.000 0.896 101 L HN 0.215 nan 8.230 nan 0.000 0.432 102 T N -0.836 113.709 114.554 -0.016 0.000 2.720 102 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 102 T C 1.998 176.692 174.700 -0.010 0.000 1.037 102 T CA 1.452 63.545 62.100 -0.013 0.000 1.144 102 T CB -0.281 68.578 68.868 -0.015 0.000 0.864 102 T HN 0.279 nan 8.240 nan 0.000 0.444 103 R N 0.636 121.129 120.500 -0.011 0.000 2.096 103 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 103 R C 2.318 178.615 176.300 -0.005 0.000 1.127 103 R CA 1.110 57.205 56.100 -0.008 0.000 0.968 103 R CB -0.462 29.833 30.300 -0.009 0.000 0.861 103 R HN 0.259 nan 8.270 nan 0.000 0.440 104 V N 1.014 120.925 119.914 -0.005 0.000 2.307 104 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 104 V C 2.496 178.591 176.094 0.001 0.000 1.045 104 V CA 2.039 64.338 62.300 -0.001 0.000 1.024 104 V CB -0.528 31.294 31.823 -0.002 0.000 0.651 104 V HN 0.597 nan 8.190 nan 0.000 0.449 105 S N 0.387 116.087 115.700 -0.000 0.000 2.365 105 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 105 S C 1.966 176.568 174.600 0.003 0.000 1.039 105 S CA 1.883 60.084 58.200 0.002 0.000 1.033 105 S CB -0.701 62.499 63.200 -0.000 0.000 0.887 105 S HN 0.511 nan 8.310 nan 0.000 0.447 106 L N 0.986 122.210 121.223 0.001 0.000 2.179 106 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 106 L C 2.350 179.222 176.870 0.002 0.000 1.096 106 L CA 1.059 55.900 54.840 0.001 0.000 0.779 106 L CB -0.545 41.514 42.059 -0.001 0.000 0.922 106 L HN 0.218 nan 8.230 nan 0.000 0.443 107 D N -0.242 120.159 120.400 0.002 0.000 2.117 107 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 107 D C 2.275 178.578 176.300 0.005 0.000 0.987 107 D CA 1.778 55.780 54.000 0.003 0.000 0.829 107 D CB 0.060 40.861 40.800 0.002 0.000 0.961 107 D HN 0.290 nan 8.370 nan 0.000 0.460 108 S N -1.349 114.356 115.700 0.008 0.000 2.535 108 S HA 0.105 4.574 4.470 -0.001 0.000 0.214 108 S C 0.624 175.231 174.600 0.012 0.000 0.980 108 S CA 0.176 58.383 58.200 0.011 0.000 0.907 108 S CB 0.263 63.472 63.200 0.015 0.000 0.790 108 S HN -0.020 nan 8.310 nan 0.000 0.510 109 S N 0.915 116.620 115.700 0.010 0.000 3.631 109 S HA -0.117 4.352 4.470 -0.001 0.000 0.366 109 S C -0.170 174.438 174.600 0.014 0.000 0.993 109 S CA 0.931 59.137 58.200 0.010 0.000 1.167 109 S CB -2.321 60.886 63.200 0.010 0.000 0.909 109 S HN 0.776 nan 8.310 nan 0.000 0.478 110 T N 2.729 117.291 114.554 0.014 0.000 2.881 110 T HA 0.505 4.854 4.350 -0.001 0.000 0.290 110 T C -2.821 171.887 174.700 0.013 0.000 1.000 110 T CA -1.409 60.702 62.100 0.018 0.000 0.978 110 T CB 2.153 71.036 68.868 0.025 0.000 0.997 110 T HN -0.088 nan 8.240 nan 0.000 0.443 111 P HA 0.186 nan 4.420 nan 0.000 0.265 111 P C -0.689 176.614 177.300 0.005 0.000 1.222 111 P CA -0.301 62.804 63.100 0.008 0.000 0.767 111 P CB 0.247 31.952 31.700 0.008 0.000 0.801 112 I N 2.912 123.483 120.570 0.001 0.000 2.361 112 I HA 0.258 4.427 4.170 -0.001 0.000 0.282 112 I C 0.971 177.085 176.117 -0.006 0.000 1.075 112 I CA -1.351 59.947 61.300 -0.004 0.000 1.205 112 I CB 0.100 38.097 38.000 -0.005 0.000 1.406 112 I HN 0.275 nan 8.210 nan 0.000 0.481 113 A N 5.122 127.938 122.820 -0.006 0.000 2.511 113 A HA 0.076 4.396 4.320 -0.001 0.000 0.242 113 A C 0.416 177.996 177.584 -0.007 0.000 1.069 113 A CA 0.009 52.043 52.037 -0.006 0.000 0.763 113 A CB -0.205 18.792 19.000 -0.005 0.000 1.001 113 A HN 0.767 nan 8.150 nan 0.000 0.498 114 N N 1.465 120.162 118.700 -0.006 0.000 2.485 114 N HA 0.466 5.206 4.740 -0.001 0.000 0.243 114 N C 0.383 175.892 175.510 -0.001 0.000 0.987 114 N CA 0.278 53.324 53.050 -0.006 0.000 0.940 114 N CB 0.671 39.153 38.487 -0.009 0.000 1.122 114 N HN 0.662 nan 8.380 nan 0.000 0.509 115 G N 2.361 111.162 108.800 0.001 0.000 4.547 115 G HA2 0.221 4.180 3.960 -0.001 0.000 0.301 115 G HA3 0.221 4.180 3.960 -0.001 0.000 0.301 115 G C -0.612 174.296 174.900 0.013 0.000 1.240 115 G CA -0.163 44.941 45.100 0.007 0.000 0.970 115 G HN 0.402 nan 8.290 nan 0.000 0.574 116 V N 2.072 121.993 119.914 0.011 0.000 2.333 116 V HA 0.317 4.437 4.120 -0.001 0.000 0.274 116 V C 0.451 176.561 176.094 0.027 0.000 1.028 116 V CA -0.645 61.666 62.300 0.018 0.000 0.851 116 V CB 1.167 32.992 31.823 0.003 0.000 1.000 116 V HN 0.288 nan 8.190 nan 0.000 0.456 117 L N 4.945 126.194 121.223 0.043 0.000 2.456 117 L HA 0.393 4.733 4.340 -0.001 0.000 0.272 117 L C 0.655 177.574 176.870 0.083 0.000 1.189 117 L CA 0.288 55.160 54.840 0.053 0.000 0.846 117 L CB 1.055 43.143 42.059 0.049 0.000 1.111 117 L HN 0.813 nan 8.230 nan 0.000 0.475 118 T N -1.192 113.423 114.554 0.102 0.000 3.008 118 T HA 0.494 4.844 4.350 -0.001 0.000 0.328 118 T C -0.304 174.504 174.700 0.180 0.000 1.020 118 T CA -0.727 61.495 62.100 0.203 0.000 1.043 118 T CB 1.061 70.041 68.868 0.188 0.000 1.010 118 T HN 0.676 nan 8.240 nan 0.000 0.466 119 T N 0.696 115.320 114.554 0.116 0.000 2.926 119 T HA 0.540 4.889 4.350 -0.001 0.000 0.289 119 T C 0.577 175.183 174.700 -0.156 0.000 1.054 119 T CA -0.926 61.168 62.100 -0.009 0.000 1.015 119 T CB 1.677 70.534 68.868 -0.018 0.000 1.167 119 T HN 0.234 nan 8.240 nan 0.000 0.526 120 N N 0.562 119.174 118.700 -0.148 0.000 2.368 120 N HA 0.132 4.871 4.740 -0.001 0.000 0.176 120 N C 0.826 176.247 175.510 -0.147 0.000 1.021 120 N CA 0.993 53.925 53.050 -0.198 0.000 0.888 120 N CB 0.062 38.467 38.487 -0.138 0.000 0.995 120 N HN 0.942 nan 8.380 nan 0.000 0.437 121 T N -2.963 111.533 114.554 -0.098 0.000 2.887 121 T HA 0.342 4.692 4.350 -0.001 0.000 0.292 121 T C 0.736 175.394 174.700 -0.070 0.000 1.087 121 T CA -0.758 61.297 62.100 -0.075 0.000 1.009 121 T CB 2.613 71.447 68.868 -0.056 0.000 1.203 121 T HN -0.121 nan 8.240 nan 0.000 0.518 122 E N 0.097 120.257 120.200 -0.067 0.000 2.152 122 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 122 E C 1.583 178.150 176.600 -0.055 0.000 0.983 122 E CA 0.938 57.291 56.400 -0.079 0.000 0.818 122 E CB 0.045 29.696 29.700 -0.082 0.000 0.758 122 E HN 0.773 nan 8.360 nan 0.000 0.467 123 E N 0.520 120.696 120.200 -0.041 0.000 2.058 123 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 123 E C 2.195 178.779 176.600 -0.026 0.000 0.997 123 E CA 1.286 57.668 56.400 -0.029 0.000 0.801 123 E CB -0.100 29.585 29.700 -0.024 0.000 0.746 123 E HN 0.292 nan 8.360 nan 0.000 0.450 124 Q N 0.282 120.064 119.800 -0.029 0.000 2.096 124 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 124 Q C 2.266 178.256 176.000 -0.017 0.000 0.982 124 Q CA 1.458 57.247 55.803 -0.023 0.000 0.850 124 Q CB -0.218 28.504 28.738 -0.026 0.000 0.901 124 Q HN 0.294 nan 8.270 nan 0.000 0.422 125 A N 0.695 123.500 122.820 -0.025 0.000 1.877 125 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 125 A C 2.060 179.637 177.584 -0.011 0.000 1.186 125 A CA 1.092 53.118 52.037 -0.017 0.000 0.620 125 A CB -0.675 18.304 19.000 -0.035 0.000 0.822 125 A HN 0.294 nan 8.150 nan 0.000 0.443 126 L N -0.601 120.611 121.223 -0.018 0.000 2.127 126 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 126 L C 2.067 178.934 176.870 -0.005 0.000 1.089 126 L CA 1.622 56.456 54.840 -0.010 0.000 0.757 126 L CB -0.407 41.644 42.059 -0.014 0.000 0.899 126 L HN 0.340 nan 8.230 nan 0.000 0.434 127 D N -0.468 119.928 120.400 -0.007 0.000 2.363 127 D HA -0.103 4.536 4.640 -0.001 0.000 0.220 127 D C 1.870 178.169 176.300 -0.001 0.000 0.994 127 D CA 0.647 54.644 54.000 -0.004 0.000 0.890 127 D CB 0.233 41.029 40.800 -0.006 0.000 0.906 127 D HN 0.032 nan 8.370 nan 0.000 0.530 128 R N -1.195 119.306 120.500 0.002 0.000 2.565 128 R HA 0.419 4.758 4.340 -0.001 0.000 0.347 128 R C 0.984 177.289 176.300 0.009 0.000 1.010 128 R CA 0.230 56.333 56.100 0.005 0.000 1.126 128 R CB 0.695 30.999 30.300 0.007 0.000 1.331 128 R HN 0.032 nan 8.270 nan 0.000 0.552 129 A N -0.647 122.178 122.820 0.008 0.000 2.085 129 A HA 0.346 4.666 4.320 -0.001 0.000 0.208 129 A C 1.182 178.772 177.584 0.011 0.000 1.191 129 A CA 0.681 52.725 52.037 0.012 0.000 0.799 129 A CB 0.396 19.405 19.000 0.014 0.000 0.877 129 A HN 0.310 nan 8.150 nan 0.000 0.473 130 G N -0.593 108.212 108.800 0.008 0.000 2.167 130 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G C -0.065 174.839 174.900 0.006 0.000 1.027 130 G CA 0.079 45.183 45.100 0.007 0.000 0.717 130 G HN 0.368 nan 8.290 nan 0.000 0.501 131 L N -0.517 120.710 121.223 0.006 0.000 2.466 131 L HA 0.353 4.692 4.340 -0.001 0.000 0.257 131 L C -0.033 176.839 176.870 0.003 0.000 1.189 131 L CA -1.832 53.011 54.840 0.005 0.000 0.813 131 L CB 0.463 42.525 42.059 0.004 0.000 1.118 131 L HN -0.077 nan 8.230 nan 0.000 0.471 132 P HA -0.239 nan 4.420 nan 0.000 0.222 132 P C 1.002 178.303 177.300 0.001 0.000 1.155 132 P CA 1.591 64.692 63.100 0.002 0.000 0.890 132 P CB 0.120 31.821 31.700 0.002 0.000 0.790 133 T N -1.761 112.794 114.554 0.001 0.000 3.215 133 T HA 0.234 4.584 4.350 -0.001 0.000 0.271 133 T C 0.279 174.979 174.700 -0.000 0.000 1.012 133 T CA -0.281 61.819 62.100 -0.000 0.000 0.899 133 T CB -0.627 68.240 68.868 -0.001 0.000 1.089 133 T HN -0.085 nan 8.240 nan 0.000 0.552 134 S N 0.627 116.328 115.700 0.000 0.000 2.601 134 S HA 0.586 5.055 4.470 -0.001 0.000 0.271 134 S C 1.555 176.156 174.600 0.000 0.000 1.305 134 S CA -0.198 58.002 58.200 0.000 0.000 1.022 134 S CB 1.376 64.577 63.200 0.002 0.000 0.940 134 S HN 0.527 nan 8.310 nan 0.000 0.525 135 A N 1.517 124.337 122.820 -0.000 0.000 2.016 135 A HA 0.124 4.444 4.320 -0.001 0.000 0.217 135 A C 0.752 178.337 177.584 0.001 0.000 1.162 135 A CA 0.862 52.899 52.037 0.000 0.000 0.662 135 A CB -0.264 18.735 19.000 -0.001 0.000 0.812 135 A HN 0.889 nan 8.150 nan 0.000 0.450 136 E N -2.051 118.150 120.200 0.002 0.000 2.456 136 E HA 0.475 4.825 4.350 -0.001 0.000 0.278 136 E C -1.931 174.672 176.600 0.005 0.000 1.034 136 E CA -0.896 55.506 56.400 0.003 0.000 0.846 136 E CB 0.917 30.619 29.700 0.003 0.000 1.460 136 E HN -0.076 nan 8.360 nan 0.000 0.463 137 D N 0.493 120.896 120.400 0.005 0.000 2.346 137 D HA 0.141 4.781 4.640 -0.001 0.000 0.255 137 D C 0.011 176.316 176.300 0.007 0.000 1.276 137 D CA -0.408 53.596 54.000 0.007 0.000 0.941 137 D CB 1.117 41.920 40.800 0.006 0.000 1.199 137 D HN 0.376 nan 8.370 nan 0.000 0.537 138 K N 1.457 121.862 120.400 0.009 0.000 2.147 138 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 138 K C 1.748 178.354 176.600 0.009 0.000 1.049 138 K CA 0.874 57.166 56.287 0.009 0.000 0.936 138 K CB -0.063 32.445 32.500 0.012 0.000 0.722 138 K HN 0.520 nan 8.250 nan 0.000 0.446 139 G N 0.961 109.767 108.800 0.010 0.000 2.422 139 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 139 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 139 G C 1.634 176.537 174.900 0.006 0.000 1.146 139 G CA 1.091 46.196 45.100 0.009 0.000 0.769 139 G HN 0.373 nan 8.290 nan 0.000 0.547 140 A N 0.367 123.191 122.820 0.005 0.000 1.872 140 A HA 0.027 4.346 4.320 -0.001 0.000 0.214 140 A C 2.325 179.911 177.584 0.003 0.000 1.187 140 A CA 1.761 53.800 52.037 0.004 0.000 0.614 140 A CB -0.397 18.605 19.000 0.004 0.000 0.826 140 A HN 0.402 nan 8.150 nan 0.000 0.442 141 Q N -0.255 119.547 119.800 0.004 0.000 2.061 141 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 141 Q C 2.382 178.384 176.000 0.002 0.000 0.984 141 Q CA 1.755 57.560 55.803 0.003 0.000 0.846 141 Q CB -0.459 28.281 28.738 0.004 0.000 0.902 141 Q HN 0.671 nan 8.270 nan 0.000 0.421 142 A N 0.379 123.201 122.820 0.002 0.000 1.902 142 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 142 A C 2.252 179.836 177.584 -0.000 0.000 1.181 142 A CA 1.939 53.976 52.037 0.001 0.000 0.623 142 A CB -0.935 18.066 19.000 0.001 0.000 0.818 142 A HN 0.371 nan 8.150 nan 0.000 0.443 143 T N -0.416 114.137 114.554 -0.000 0.000 2.777 143 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 143 T C 1.833 176.533 174.700 0.000 0.000 1.040 143 T CA 1.421 63.520 62.100 -0.001 0.000 1.141 143 T CB -0.433 68.434 68.868 -0.001 0.000 0.868 143 T HN 0.136 nan 8.240 nan 0.000 0.444 144 V N 1.688 121.602 119.914 0.001 0.000 2.407 144 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 144 V C 2.852 178.947 176.094 0.002 0.000 1.055 144 V CA 1.662 63.963 62.300 0.002 0.000 1.049 144 V CB -1.126 30.698 31.823 0.002 0.000 0.662 144 V HN 0.546 nan 8.190 nan 0.000 0.455 145 A N -0.234 122.586 122.820 0.001 0.000 1.898 145 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 145 A C 2.415 180.000 177.584 0.002 0.000 1.181 145 A CA 1.875 53.913 52.037 0.001 0.000 0.620 145 A CB -0.675 18.325 19.000 0.001 0.000 0.819 145 A HN 0.543 nan 8.150 nan 0.000 0.442 146 A N -0.037 122.784 122.820 0.001 0.000 1.855 146 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 146 A C 2.157 179.744 177.584 0.005 0.000 1.191 146 A CA 1.458 53.496 52.037 0.002 0.000 0.613 146 A CB -0.683 18.316 19.000 -0.001 0.000 0.829 146 A HN 0.456 nan 8.150 nan 0.000 0.442 147 L N -0.758 120.468 121.223 0.004 0.000 2.083 147 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 147 L C 3.058 179.930 176.870 0.004 0.000 1.083 147 L CA 1.096 55.939 54.840 0.006 0.000 0.752 147 L CB -0.620 41.442 42.059 0.005 0.000 0.899 147 L HN 0.452 nan 8.230 nan 0.000 0.433 148 A N -0.197 122.625 122.820 0.003 0.000 1.898 148 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 148 A C 2.360 179.946 177.584 0.004 0.000 1.181 148 A CA 2.088 54.126 52.037 0.002 0.000 0.620 148 A CB -0.807 18.194 19.000 0.002 0.000 0.819 148 A HN 0.390 nan 8.150 nan 0.000 0.442 149 T N 0.379 114.936 114.554 0.005 0.000 2.867 149 T HA 0.050 4.400 4.350 -0.001 0.000 0.268 149 T C 2.161 176.866 174.700 0.008 0.000 1.057 149 T CA 1.294 63.398 62.100 0.006 0.000 1.136 149 T CB -0.366 68.505 68.868 0.006 0.000 0.874 149 T HN 0.560 nan 8.240 nan 0.000 0.466 150 A N 1.359 124.184 122.820 0.009 0.000 1.902 150 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 150 A C 2.281 179.868 177.584 0.006 0.000 1.181 150 A CA 1.082 53.125 52.037 0.011 0.000 0.623 150 A CB -0.813 18.196 19.000 0.014 0.000 0.818 150 A HN 0.460 nan 8.150 nan 0.000 0.443 151 L N -0.691 120.533 121.223 0.002 0.000 2.093 151 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 151 L C 2.799 179.667 176.870 -0.003 0.000 1.085 151 L CA 1.686 56.523 54.840 -0.005 0.000 0.755 151 L CB -0.808 41.246 42.059 -0.007 0.000 0.904 151 L HN 0.353 nan 8.230 nan 0.000 0.435 152 T N 0.256 114.812 114.554 0.004 0.000 2.674 152 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 152 T C 1.958 176.668 174.700 0.017 0.000 1.039 152 T CA 1.267 63.373 62.100 0.010 0.000 1.150 152 T CB -0.318 68.555 68.868 0.010 0.000 0.864 152 T HN 0.187 nan 8.240 nan 0.000 0.427 153 L N 0.477 121.710 121.223 0.017 0.000 2.079 153 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 153 L C 2.894 179.782 176.870 0.031 0.000 1.081 153 L CA 1.307 56.160 54.840 0.023 0.000 0.752 153 L CB -0.514 41.557 42.059 0.019 0.000 0.896 153 L HN 0.194 nan 8.230 nan 0.000 0.433 154 R N 0.181 120.692 120.500 0.018 0.000 2.096 154 R HA -0.230 4.109 4.340 -0.001 0.000 0.235 154 R C 2.221 178.534 176.300 0.022 0.000 1.127 154 R CA 1.714 57.820 56.100 0.011 0.000 0.968 154 R CB 0.031 30.319 30.300 -0.020 0.000 0.861 154 R HN 0.186 nan 8.270 nan 0.000 0.440 155 E N 0.411 120.622 120.200 0.019 0.000 2.076 155 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 155 E C 1.944 178.649 176.600 0.175 0.000 0.979 155 E CA 0.985 57.421 56.400 0.060 0.000 0.807 155 E CB -0.132 29.585 29.700 0.028 0.000 0.761 155 E HN 0.339 nan 8.360 nan 0.000 0.454 156 L N 0.128 121.410 121.223 0.098 0.000 2.017 156 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 156 L C 1.662 178.580 176.870 0.080 0.000 1.073 156 L CA 0.944 55.830 54.840 0.076 0.000 0.745 156 L CB -0.325 41.759 42.059 0.043 0.000 0.894 156 L HN 0.020 nan 8.230 nan 0.000 0.432 157 R N -0.132 120.424 120.500 0.093 0.000 2.840 157 R HA 0.297 4.636 4.340 -0.001 0.000 0.282 157 R C 0.245 176.606 176.300 0.102 0.000 1.133 157 R CA -0.087 56.059 56.100 0.078 0.000 1.208 157 R CB 0.149 30.489 30.300 0.066 0.000 1.160 157 R HN 0.129 nan 8.270 nan 0.000 0.576 158 A N 2.210 125.060 122.820 0.050 0.000 2.484 158 A HA 0.155 4.474 4.320 -0.001 0.000 0.268 158 A C -0.268 177.360 177.584 0.073 0.000 1.114 158 A CA 0.222 52.260 52.037 0.002 0.000 0.780 158 A CB -0.406 18.592 19.000 -0.002 0.000 1.061 158 A HN 0.861 nan 8.150 nan 0.000 0.505 159 H N -0.227 118.843 119.070 0.000 0.000 2.918 159 H HA 0.836 5.391 4.556 -0.001 0.000 0.303 159 H C -0.803 174.526 175.328 0.000 0.000 1.380 159 H CA -0.154 55.894 56.048 0.000 0.000 1.134 159 H CB 1.059 30.821 29.762 0.001 0.000 1.842 159 H HN 1.152 nan 8.280 nan 0.000 0.533 160 S N 0.000 115.730 115.700 0.049 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.260 58.200 0.099 0.000 1.107 160 S CB 0.000 63.288 63.200 0.148 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517