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_H 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 0.000 177.586 177.584 0.004 0.000 1.274 15 A CA 0.000 52.038 52.037 0.002 0.000 0.836 15 A CB 0.000 19.003 19.000 0.005 0.000 0.831 16 S N -0.906 114.795 115.700 0.001 0.000 2.515 16 S HA 0.117 4.587 4.470 -0.001 0.000 0.231 16 S C 1.539 176.142 174.600 0.004 0.000 0.987 16 S CA 1.515 59.717 58.200 0.003 0.000 0.936 16 S CB -0.180 63.020 63.200 0.000 0.000 0.766 16 S HN 1.206 nan 8.310 nan 0.000 0.528 17 G N 1.054 109.855 108.800 0.001 0.000 3.020 17 G HA2 0.318 4.278 3.960 -0.001 0.000 0.217 17 G HA3 0.318 4.278 3.960 -0.001 0.000 0.217 17 G C 0.382 175.287 174.900 0.007 0.000 1.144 17 G CA 0.342 45.443 45.100 0.001 0.000 0.760 17 G HN 0.668 nan 8.290 nan 0.000 0.548 18 V N -0.474 119.448 119.914 0.014 0.000 2.649 18 V HA 0.598 4.717 4.120 -0.001 0.000 0.292 18 V C -0.393 175.726 176.094 0.042 0.000 1.055 18 V CA -1.179 61.135 62.300 0.025 0.000 1.023 18 V CB 0.953 32.790 31.823 0.024 0.000 0.992 18 V HN 0.216 nan 8.190 nan 0.000 0.480 19 R N 4.844 125.381 120.500 0.062 0.000 2.215 19 R HA 0.591 4.931 4.340 -0.001 0.000 0.337 19 R C -0.786 175.639 176.300 0.209 0.000 1.010 19 R CA -0.541 55.632 56.100 0.121 0.000 0.871 19 R CB 1.254 31.590 30.300 0.061 0.000 1.134 19 R HN 0.775 nan 8.270 nan 0.000 0.477 20 L N 2.240 123.561 121.223 0.163 0.000 2.322 20 L HA 0.736 5.076 4.340 -0.001 0.000 0.279 20 L C -0.838 175.982 176.870 -0.083 0.000 1.036 20 L CA -0.267 54.607 54.840 0.055 0.000 0.807 20 L CB 1.688 43.760 42.059 0.022 0.000 1.226 20 L HN 0.712 nan 8.230 nan 0.000 0.433 21 A N 6.205 128.869 122.820 -0.260 0.000 2.414 21 A HA 0.799 5.118 4.320 -0.001 0.000 0.306 21 A C -1.064 176.404 177.584 -0.194 0.000 1.054 21 A CA -0.558 51.230 52.037 -0.416 0.000 0.724 21 A CB 1.208 19.679 19.000 -0.883 0.000 1.267 21 A HN 0.894 nan 8.150 nan 0.000 0.418 22 I N -0.067 120.421 120.570 -0.136 0.000 2.499 22 I HA 0.784 4.954 4.170 -0.001 0.000 0.288 22 I C -1.406 174.680 176.117 -0.053 0.000 1.048 22 I CA -1.008 60.248 61.300 -0.072 0.000 1.062 22 I CB 1.689 39.665 38.000 -0.041 0.000 1.238 22 I HN 0.443 nan 8.210 nan 0.000 0.426 23 V N 6.201 126.093 119.914 -0.036 0.000 2.444 23 V HA 0.920 5.040 4.120 -0.001 0.000 0.294 23 V C -0.311 175.783 176.094 0.000 0.000 1.022 23 V CA 0.053 62.343 62.300 -0.017 0.000 0.850 23 V CB 1.351 33.164 31.823 -0.016 0.000 0.992 23 V HN 1.057 nan 8.190 nan 0.000 0.426 24 A N 4.951 127.779 122.820 0.013 0.000 2.393 24 A HA 0.870 5.190 4.320 -0.001 0.000 0.306 24 A C -0.070 177.541 177.584 0.045 0.000 1.050 24 A CA -0.253 51.800 52.037 0.028 0.000 0.724 24 A CB 1.845 20.862 19.000 0.028 0.000 1.248 24 A HN 1.304 nan 8.150 nan 0.000 0.424 25 S N 0.948 116.685 115.700 0.063 0.000 2.617 25 S HA 0.458 4.928 4.470 -0.001 0.000 0.269 25 S C 1.049 175.721 174.600 0.119 0.000 1.292 25 S CA 0.141 58.397 58.200 0.093 0.000 1.010 25 S CB 1.382 64.644 63.200 0.104 0.000 0.944 25 S HN 1.576 nan 8.310 nan 0.000 0.536 26 S N -0.096 115.689 115.700 0.141 0.000 2.505 26 S HA 0.077 4.546 4.470 -0.001 0.000 0.216 26 S C 0.326 175.018 174.600 0.152 0.000 1.018 26 S CA -0.650 57.622 58.200 0.119 0.000 0.911 26 S CB -0.313 62.927 63.200 0.066 0.000 0.818 26 S HN 0.773 nan 8.310 nan 0.000 0.497 27 W N 5.113 126.413 121.300 -0.000 0.000 2.493 27 W HA 0.011 4.671 4.660 0.000 0.000 0.337 27 W C -0.304 176.223 176.519 0.014 0.000 1.234 27 W CA 1.293 58.606 57.345 -0.054 0.000 1.286 27 W CB -0.636 28.800 29.460 -0.039 0.000 1.188 27 W HN 0.514 nan 8.180 nan 0.000 0.564 28 H N 2.738 121.883 119.070 0.125 0.000 3.006 28 H HA -0.147 4.408 4.556 -0.001 0.000 0.340 28 H C 1.235 176.609 175.328 0.076 0.000 1.118 28 H CA 0.950 57.065 56.048 0.112 0.000 1.110 28 H CB -1.477 28.409 29.762 0.206 0.000 1.608 28 H HN 0.686 nan 8.280 nan 0.000 0.395 29 G N 1.708 110.569 108.800 0.101 0.000 2.402 29 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 29 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 29 G C 1.638 176.579 174.900 0.068 0.000 1.162 29 G CA 0.934 46.074 45.100 0.067 0.000 0.777 29 G HN 0.486 nan 8.290 nan 0.000 0.539 30 K N 0.142 120.581 120.400 0.066 0.000 2.009 30 K HA -0.081 4.238 4.320 -0.001 0.000 0.210 30 K C 2.495 179.125 176.600 0.051 0.000 1.049 30 K CA 1.502 57.818 56.287 0.049 0.000 0.929 30 K CB -0.299 32.226 32.500 0.043 0.000 0.714 30 K HN 0.386 nan 8.250 nan 0.000 0.440 31 I N 0.588 121.198 120.570 0.066 0.000 2.286 31 I HA -0.331 3.839 4.170 -0.001 0.000 0.248 31 I C 2.780 178.931 176.117 0.057 0.000 1.115 31 I CA 0.845 62.176 61.300 0.052 0.000 1.392 31 I CB -0.544 37.482 38.000 0.044 0.000 1.065 31 I HN 0.419 nan 8.210 nan 0.000 0.418 32 C N 1.705 121.052 119.300 0.080 0.000 2.413 32 C HA -0.214 4.246 4.460 -0.001 0.000 0.276 32 C C 2.551 177.568 174.990 0.046 0.000 1.248 32 C CA 1.664 60.724 59.018 0.070 0.000 1.742 32 C CB -1.070 26.721 27.740 0.086 0.000 2.017 32 C HN 0.509 nan 8.230 nan 0.000 0.481 33 D N 0.824 121.248 120.400 0.041 0.000 2.123 33 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 33 D C 2.427 178.741 176.300 0.023 0.000 0.992 33 D CA 1.774 55.791 54.000 0.029 0.000 0.833 33 D CB -0.663 40.152 40.800 0.025 0.000 0.954 33 D HN 0.659 nan 8.370 nan 0.000 0.455 34 A N 0.915 123.749 122.820 0.024 0.000 1.858 34 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 34 A C 2.444 180.038 177.584 0.017 0.000 1.190 34 A CA 1.027 53.075 52.037 0.018 0.000 0.617 34 A CB -0.947 18.063 19.000 0.017 0.000 0.827 34 A HN 0.189 nan 8.150 nan 0.000 0.443 35 L N -1.145 120.091 121.223 0.022 0.000 2.013 35 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 35 L C 2.582 179.461 176.870 0.016 0.000 1.073 35 L CA 1.389 56.240 54.840 0.019 0.000 0.753 35 L CB -0.539 41.535 42.059 0.025 0.000 0.890 35 L HN 0.461 nan 8.230 nan 0.000 0.432 36 L N 0.110 121.344 121.223 0.019 0.000 2.083 36 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 36 L C 2.026 178.903 176.870 0.011 0.000 1.083 36 L CA 1.965 56.813 54.840 0.014 0.000 0.752 36 L CB -0.538 41.532 42.059 0.017 0.000 0.899 36 L HN 0.243 nan 8.230 nan 0.000 0.433 37 D N -1.164 119.243 120.400 0.012 0.000 2.144 37 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 37 D C 2.170 178.474 176.300 0.008 0.000 0.978 37 D CA 1.275 55.281 54.000 0.009 0.000 0.833 37 D CB -0.298 40.508 40.800 0.010 0.000 0.961 37 D HN 0.377 nan 8.370 nan 0.000 0.470 38 G N 0.123 108.928 108.800 0.008 0.000 2.418 38 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 38 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 38 G C 1.721 176.624 174.900 0.005 0.000 1.158 38 G CA 1.097 46.201 45.100 0.006 0.000 0.771 38 G HN 0.413 nan 8.290 nan 0.000 0.545 39 A N 0.888 123.711 122.820 0.005 0.000 1.883 39 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 39 A C 2.443 180.028 177.584 0.002 0.000 1.186 39 A CA 1.672 53.710 52.037 0.002 0.000 0.624 39 A CB -0.428 18.573 19.000 0.001 0.000 0.822 39 A HN 0.341 nan 8.150 nan 0.000 0.444 40 R N -0.338 120.164 120.500 0.003 0.000 2.096 40 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 40 R C 2.238 178.541 176.300 0.005 0.000 1.127 40 R CA 1.524 57.626 56.100 0.004 0.000 0.968 40 R CB -0.293 30.010 30.300 0.005 0.000 0.861 40 R HN 0.513 nan 8.270 nan 0.000 0.440 41 K N 0.291 120.694 120.400 0.005 0.000 2.002 41 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 41 K C 2.139 178.741 176.600 0.004 0.000 1.048 41 K CA 1.442 57.732 56.287 0.004 0.000 0.930 41 K CB -0.245 32.258 32.500 0.004 0.000 0.714 41 K HN 0.005 nan 8.250 nan 0.000 0.438 42 V N 1.632 121.548 119.914 0.004 0.000 2.332 42 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 42 V C 2.431 178.528 176.094 0.004 0.000 1.055 42 V CA 2.026 64.328 62.300 0.004 0.000 1.038 42 V CB -0.806 31.019 31.823 0.003 0.000 0.651 42 V HN 0.367 nan 8.190 nan 0.000 0.450 43 A N 0.110 122.933 122.820 0.004 0.000 1.883 43 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 43 A C 2.433 180.021 177.584 0.007 0.000 1.186 43 A CA 2.396 54.436 52.037 0.006 0.000 0.624 43 A CB -0.872 18.132 19.000 0.005 0.000 0.822 43 A HN 0.596 nan 8.150 nan 0.000 0.444 44 A N -0.702 122.122 122.820 0.006 0.000 1.930 44 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 44 A C 2.417 180.004 177.584 0.005 0.000 1.175 44 A CA 1.803 53.843 52.037 0.006 0.000 0.627 44 A CB -1.371 17.632 19.000 0.006 0.000 0.815 44 A HN 0.773 nan 8.150 nan 0.000 0.443 45 G N -1.138 107.665 108.800 0.004 0.000 2.442 45 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 45 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 45 G C 1.339 176.241 174.900 0.003 0.000 1.141 45 G CA 1.338 46.440 45.100 0.004 0.000 0.763 45 G HN 0.508 nan 8.290 nan 0.000 0.554 46 C N 0.619 119.922 119.300 0.004 0.000 2.613 46 C HA 0.497 4.957 4.460 -0.001 0.000 0.273 46 C C 2.093 177.086 174.990 0.005 0.000 1.304 46 C CA 0.195 59.215 59.018 0.004 0.000 1.702 46 C CB -1.121 26.622 27.740 0.005 0.000 1.792 46 C HN 0.848 nan 8.230 nan 0.000 0.588 47 G N 0.356 109.159 108.800 0.005 0.000 2.157 47 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.239 47 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.239 47 G C -0.023 174.881 174.900 0.008 0.000 0.982 47 G CA -0.330 44.773 45.100 0.005 0.000 0.650 47 G HN 0.496 nan 8.290 nan 0.000 0.527 48 L N 1.281 122.510 121.223 0.010 0.000 2.270 48 L HA 0.394 4.734 4.340 -0.001 0.000 0.286 48 L C 0.799 177.677 176.870 0.013 0.000 1.059 48 L CA -0.606 54.242 54.840 0.014 0.000 0.839 48 L CB 1.011 43.081 42.059 0.017 0.000 1.221 48 L HN 0.064 nan 8.230 nan 0.000 0.431 49 D N 0.392 120.799 120.400 0.013 0.000 2.234 49 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 49 D C 0.456 176.764 176.300 0.013 0.000 0.962 49 D CA 1.119 55.126 54.000 0.011 0.000 0.855 49 D CB 0.406 41.212 40.800 0.010 0.000 0.951 49 D HN 0.359 nan 8.370 nan 0.000 0.500 50 D N 0.434 120.845 120.400 0.018 0.000 2.364 50 D HA 0.128 4.768 4.640 -0.001 0.000 0.251 50 D C -2.572 173.746 176.300 0.031 0.000 1.282 50 D CA -1.293 52.719 54.000 0.021 0.000 0.927 50 D CB 1.216 42.028 40.800 0.021 0.000 1.267 50 D HN -0.044 nan 8.370 nan 0.000 0.531 51 P HA 0.285 nan 4.420 nan 0.000 0.278 51 P C -0.359 176.953 177.300 0.019 0.000 1.258 51 P CA -0.315 62.801 63.100 0.027 0.000 0.811 51 P CB 0.737 32.440 31.700 0.004 0.000 1.063 52 T N 0.372 114.932 114.554 0.010 0.000 2.752 52 T HA 0.291 4.641 4.350 -0.001 0.000 0.295 52 T C 0.175 174.844 174.700 -0.052 0.000 0.923 52 T CA -0.288 61.808 62.100 -0.006 0.000 1.112 52 T CB -0.028 68.830 68.868 -0.016 0.000 0.884 52 T HN 0.129 nan 8.240 nan 0.000 0.525 53 V N 4.514 124.416 119.914 -0.019 0.000 2.417 53 V HA 0.555 4.674 4.120 -0.001 0.000 0.291 53 V C -0.112 175.977 176.094 -0.009 0.000 1.024 53 V CA -0.762 61.527 62.300 -0.019 0.000 0.861 53 V CB 1.719 33.538 31.823 -0.005 0.000 0.985 53 V HN 0.681 nan 8.190 nan 0.000 0.436 54 V N 5.294 125.201 119.914 -0.012 0.000 2.638 54 V HA 0.617 4.737 4.120 -0.001 0.000 0.306 54 V C -0.339 175.759 176.094 0.007 0.000 1.052 54 V CA -0.852 61.448 62.300 -0.001 0.000 0.885 54 V CB 2.332 34.153 31.823 -0.003 0.000 0.999 54 V HN 0.765 nan 8.190 nan 0.000 0.424 55 R N 2.573 123.082 120.500 0.015 0.000 2.532 55 R HA 0.800 5.140 4.340 -0.001 0.000 0.295 55 R C -0.664 175.653 176.300 0.029 0.000 0.968 55 R CA -0.388 55.726 56.100 0.023 0.000 0.916 55 R CB 2.061 32.377 30.300 0.026 0.000 1.124 55 R HN 0.644 nan 8.270 nan 0.000 0.463 56 V N -0.368 119.569 119.914 0.039 0.000 3.126 56 V HA 0.424 4.544 4.120 -0.001 0.000 0.314 56 V C 1.025 177.161 176.094 0.070 0.000 1.138 56 V CA -0.959 61.370 62.300 0.047 0.000 1.034 56 V CB 1.816 33.664 31.823 0.042 0.000 1.075 56 V HN 0.696 nan 8.190 nan 0.000 0.442 57 L N 0.687 121.959 121.223 0.081 0.000 2.162 57 L HA 0.595 4.935 4.340 -0.001 0.000 0.205 57 L C 1.004 177.991 176.870 0.195 0.000 1.086 57 L CA 1.611 56.523 54.840 0.120 0.000 0.778 57 L CB 0.175 42.296 42.059 0.104 0.000 0.928 57 L HN 1.027 nan 8.230 nan 0.000 0.446 58 G N -3.384 105.501 108.800 0.141 0.000 2.694 58 G HA2 0.469 4.428 3.960 -0.001 0.000 0.290 58 G HA3 0.469 4.428 3.960 -0.001 0.000 0.290 58 G C 0.169 175.089 174.900 0.034 0.000 1.386 58 G CA -0.000 45.165 45.100 0.108 0.000 0.872 58 G HN 0.027 nan 8.290 nan 0.000 0.475 59 A N -0.151 122.653 122.820 -0.026 0.000 1.930 59 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 59 A C 2.211 179.779 177.584 -0.028 0.000 1.175 59 A CA 1.308 53.328 52.037 -0.030 0.000 0.627 59 A CB -0.506 18.457 19.000 -0.062 0.000 0.815 59 A HN 0.594 nan 8.150 nan 0.000 0.443 60 I N -0.476 120.072 120.570 -0.035 0.000 2.454 60 I HA -0.223 3.947 4.170 -0.001 0.000 0.254 60 I C 1.850 177.963 176.117 -0.006 0.000 1.156 60 I CA 1.328 62.615 61.300 -0.023 0.000 1.433 60 I CB -0.304 37.684 38.000 -0.020 0.000 1.082 60 I HN 0.296 nan 8.210 nan 0.000 0.432 61 E N 0.537 120.741 120.200 0.006 0.000 2.502 61 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 61 E C 1.970 178.577 176.600 0.011 0.000 1.062 61 E CA 0.288 56.696 56.400 0.014 0.000 0.867 61 E CB 0.014 29.730 29.700 0.028 0.000 0.888 61 E HN 0.466 nan 8.360 nan 0.000 0.510 62 I N 1.122 121.696 120.570 0.006 0.000 2.142 62 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 62 I C -0.769 175.348 176.117 0.000 0.000 1.078 62 I CA 1.009 62.311 61.300 0.004 0.000 1.343 62 I CB -1.153 36.847 38.000 0.001 0.000 1.046 62 I HN 0.104 nan 8.210 nan 0.000 0.405 63 P HA -0.195 nan 4.420 nan 0.000 0.215 63 P C 1.997 179.297 177.300 0.001 0.000 1.157 63 P CA 1.270 64.368 63.100 -0.003 0.000 0.874 63 P CB -0.037 31.659 31.700 -0.007 0.000 0.790 64 V N -0.477 119.439 119.914 0.003 0.000 2.490 64 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 64 V C 2.013 178.113 176.094 0.009 0.000 1.061 64 V CA 1.818 64.121 62.300 0.006 0.000 1.064 64 V CB -0.703 31.125 31.823 0.007 0.000 0.670 64 V HN -0.088 nan 8.190 nan 0.000 0.461 65 V N -0.021 119.898 119.914 0.009 0.000 2.788 65 V HA 0.057 4.176 4.120 -0.001 0.000 0.251 65 V C 2.632 178.731 176.094 0.008 0.000 1.068 65 V CA 1.312 63.618 62.300 0.010 0.000 1.090 65 V CB -0.610 31.219 31.823 0.010 0.000 0.710 65 V HN 0.574 nan 8.190 nan 0.000 0.467 66 A N -0.487 122.335 122.820 0.003 0.000 1.968 66 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 66 A C 2.223 179.814 177.584 0.012 0.000 1.169 66 A CA 1.695 53.733 52.037 0.001 0.000 0.638 66 A CB -0.416 18.581 19.000 -0.003 0.000 0.812 66 A HN 0.542 nan 8.150 nan 0.000 0.446 67 Q N -0.574 119.234 119.800 0.013 0.000 2.061 67 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 67 Q C 1.928 177.944 176.000 0.025 0.000 0.984 67 Q CA 1.722 57.535 55.803 0.017 0.000 0.846 67 Q CB -0.118 28.627 28.738 0.012 0.000 0.902 67 Q HN 0.618 nan 8.270 nan 0.000 0.421 68 E N 0.286 120.502 120.200 0.026 0.000 2.072 68 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 68 E C 2.126 178.762 176.600 0.059 0.000 0.985 68 E CA 0.790 57.212 56.400 0.035 0.000 0.801 68 E CB -0.136 29.582 29.700 0.031 0.000 0.750 68 E HN 0.416 nan 8.360 nan 0.000 0.452 69 L N 0.346 121.606 121.223 0.061 0.000 2.201 69 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 69 L C 2.375 179.345 176.870 0.167 0.000 1.105 69 L CA 0.883 55.789 54.840 0.109 0.000 0.775 69 L CB -0.328 41.734 42.059 0.005 0.000 0.913 69 L HN 0.041 nan 8.230 nan 0.000 0.440 70 A N 0.078 122.952 122.820 0.090 0.000 2.121 70 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 70 A C 2.167 179.795 177.584 0.072 0.000 1.154 70 A CA 0.847 52.932 52.037 0.081 0.000 0.679 70 A CB -0.380 18.647 19.000 0.044 0.000 0.795 70 A HN 0.384 nan 8.150 nan 0.000 0.458 71 R N -0.971 119.567 120.500 0.063 0.000 2.323 71 R HA 0.059 4.399 4.340 -0.001 0.000 0.198 71 R C 0.623 176.929 176.300 0.010 0.000 0.988 71 R CA 0.895 57.014 56.100 0.032 0.000 1.041 71 R CB -0.090 30.224 30.300 0.024 0.000 0.926 71 R HN 0.415 nan 8.270 nan 0.000 0.476 72 N N -0.336 118.370 118.700 0.011 0.000 2.110 72 N HA 0.055 4.795 4.740 -0.001 0.000 0.230 72 N C -1.388 173.909 175.510 -0.355 0.000 1.353 72 N CA -0.044 52.924 53.050 -0.136 0.000 0.807 72 N CB 0.536 38.926 38.487 -0.162 0.000 1.244 72 N HN 0.123 nan 8.380 nan 0.000 0.504 73 H N -1.530 117.543 119.070 0.005 0.000 2.980 73 H HA 0.291 4.846 4.556 -0.002 0.000 0.367 73 H C -0.394 174.937 175.328 0.005 0.000 1.206 73 H CA -0.750 55.301 56.048 0.005 0.000 1.126 73 H CB 1.498 31.263 29.762 0.006 0.000 1.838 73 H HN -0.003 nan 8.280 nan 0.000 0.552 74 D N -0.122 120.357 120.400 0.131 0.000 2.349 74 D HA 0.398 5.037 4.640 -0.001 0.000 0.214 74 D C -0.070 176.269 176.300 0.064 0.000 1.063 74 D CA 0.074 54.118 54.000 0.074 0.000 0.847 74 D CB 0.899 41.726 40.800 0.045 0.000 0.933 74 D HN 0.521 nan 8.370 nan 0.000 0.513 75 A N 0.074 122.939 122.820 0.076 0.000 2.540 75 A HA 0.598 4.917 4.320 -0.001 0.000 0.297 75 A C -1.520 176.068 177.584 0.007 0.000 1.056 75 A CA -0.743 51.316 52.037 0.036 0.000 0.700 75 A CB 1.571 20.586 19.000 0.025 0.000 1.280 75 A HN -0.004 nan 8.150 nan 0.000 0.398 76 V N 1.825 121.734 119.914 -0.008 0.000 2.540 76 V HA 0.587 4.707 4.120 -0.001 0.000 0.302 76 V C -0.471 175.606 176.094 -0.028 0.000 1.035 76 V CA -0.660 61.617 62.300 -0.039 0.000 0.873 76 V CB 1.718 33.523 31.823 -0.031 0.000 0.992 76 V HN 0.724 nan 8.190 nan 0.000 0.428 77 V N 3.859 123.750 119.914 -0.037 0.000 2.384 77 V HA 0.766 4.886 4.120 -0.001 0.000 0.287 77 V C 0.363 176.445 176.094 -0.020 0.000 1.020 77 V CA -0.397 61.890 62.300 -0.023 0.000 0.850 77 V CB 1.701 33.512 31.823 -0.020 0.000 0.987 77 V HN 1.014 nan 8.190 nan 0.000 0.436 78 A N 6.864 129.677 122.820 -0.012 0.000 2.288 78 A HA 0.911 5.230 4.320 -0.001 0.000 0.320 78 A C -0.892 176.693 177.584 0.002 0.000 1.217 78 A CA -0.420 51.613 52.037 -0.006 0.000 0.840 78 A CB 0.575 19.571 19.000 -0.006 0.000 1.179 78 A HN 0.785 nan 8.150 nan 0.000 0.504 79 L N 2.102 123.331 121.223 0.009 0.000 2.386 79 L HA 0.879 5.219 4.340 -0.001 0.000 0.271 79 L C 0.421 177.311 176.870 0.033 0.000 0.993 79 L CA -0.329 54.523 54.840 0.019 0.000 0.819 79 L CB 2.558 44.629 42.059 0.019 0.000 1.294 79 L HN 0.996 nan 8.230 nan 0.000 0.414 80 G N 1.208 110.033 108.800 0.041 0.000 2.356 80 G HA2 0.539 4.499 3.960 -0.001 0.000 0.294 80 G HA3 0.539 4.499 3.960 -0.001 0.000 0.294 80 G C -2.144 172.797 174.900 0.069 0.000 1.423 80 G CA -0.534 44.605 45.100 0.064 0.000 0.806 80 G HN 0.324 nan 8.290 nan 0.000 0.527 81 V N -0.335 119.643 119.914 0.107 0.000 2.577 81 V HA 0.704 4.823 4.120 -0.001 0.000 0.303 81 V C -0.413 175.760 176.094 0.131 0.000 1.042 81 V CA -0.829 61.534 62.300 0.105 0.000 0.872 81 V CB 1.569 33.447 31.823 0.093 0.000 0.998 81 V HN 0.784 nan 8.190 nan 0.000 0.423 82 V N 5.924 125.908 119.914 0.117 0.000 2.407 82 V HA 0.553 4.673 4.120 -0.001 0.000 0.291 82 V C -0.359 175.893 176.094 0.263 0.000 1.018 82 V CA -0.327 62.072 62.300 0.164 0.000 0.842 82 V CB 1.736 33.633 31.823 0.124 0.000 0.996 82 V HN 0.741 nan 8.190 nan 0.000 0.426 83 I N 4.451 125.129 120.570 0.180 0.000 2.404 83 I HA 0.513 4.683 4.170 -0.001 0.000 0.293 83 I C 0.510 176.527 176.117 -0.167 0.000 0.992 83 I CA -0.637 60.655 61.300 -0.012 0.000 1.149 83 I CB 1.636 39.624 38.000 -0.020 0.000 1.315 83 I HN 0.636 nan 8.210 nan 0.000 0.446 84 R N 4.381 124.453 120.500 -0.715 0.000 2.623 84 R HA 0.353 4.693 4.340 -0.001 0.000 0.271 84 R C 0.211 176.358 176.300 -0.256 0.000 1.043 84 R CA 0.291 55.883 56.100 -0.847 0.000 1.083 84 R CB 0.663 30.282 30.300 -1.136 0.000 0.974 84 R HN 0.845 nan 8.270 nan 0.000 0.436 85 G N 1.480 110.226 108.800 -0.089 0.000 3.099 85 G HA2 0.082 4.042 3.960 -0.001 0.000 0.151 85 G HA3 0.082 4.042 3.960 -0.001 0.000 0.151 85 G C -0.154 174.746 174.900 0.001 0.000 1.265 85 G CA -0.362 44.734 45.100 -0.006 0.000 0.981 85 G HN 0.671 nan 8.290 nan 0.000 0.601 86 Q N -0.565 119.254 119.800 0.033 0.000 2.281 86 Q HA 0.180 4.519 4.340 -0.001 0.000 0.215 86 Q C 0.560 176.597 176.000 0.061 0.000 0.867 86 Q CA 0.281 56.105 55.803 0.035 0.000 0.940 86 Q CB 0.844 29.600 28.738 0.029 0.000 1.111 86 Q HN 0.567 nan 8.270 nan 0.000 0.513 87 T N -3.124 111.488 114.554 0.096 0.000 2.942 87 T HA 0.376 4.725 4.350 -0.001 0.000 0.289 87 T C -2.372 172.436 174.700 0.180 0.000 1.044 87 T CA -2.079 60.102 62.100 0.134 0.000 1.023 87 T CB 1.405 70.367 68.868 0.157 0.000 1.123 87 T HN -0.259 nan 8.240 nan 0.000 0.512 88 P HA 0.100 nan 4.420 nan 0.000 0.244 88 P C 0.812 178.257 177.300 0.242 0.000 1.211 88 P CA 0.459 63.667 63.100 0.180 0.000 0.760 88 P CB -0.288 31.526 31.700 0.191 0.000 0.961 89 H N -1.257 117.939 119.070 0.210 0.000 2.352 89 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 89 H C 1.698 177.127 175.328 0.167 0.000 1.097 89 H CA 1.502 57.682 56.048 0.220 0.000 1.311 89 H CB -0.504 29.346 29.762 0.145 0.000 1.377 89 H HN 0.038 nan 8.280 nan 0.000 0.504 90 F N 1.606 121.642 119.950 0.143 0.000 2.115 90 F HA -0.300 4.228 4.527 0.001 0.000 0.300 90 F C 1.766 177.531 175.800 -0.059 0.000 1.092 90 F CA 2.040 60.059 58.000 0.033 0.000 1.245 90 F CB -0.412 38.594 39.000 0.011 0.000 0.995 90 F HN 0.218 nan 8.300 nan 0.000 0.481 91 D N -1.013 119.227 120.400 -0.267 0.000 2.178 91 D HA -0.199 4.441 4.640 -0.001 0.000 0.201 91 D C 1.976 177.925 176.300 -0.586 0.000 0.980 91 D CA 1.545 55.221 54.000 -0.538 0.000 0.842 91 D CB -0.515 39.948 40.800 -0.562 0.000 0.948 91 D HN 0.423 nan 8.370 nan 0.000 0.472 92 Y N 0.025 120.209 120.300 -0.194 0.000 2.448 92 Y HA 0.015 4.564 4.550 -0.002 0.000 0.289 92 Y C 2.382 178.167 175.900 -0.193 0.000 1.114 92 Y CA 0.001 57.984 58.100 -0.195 0.000 1.235 92 Y CB -0.356 37.969 38.460 -0.224 0.000 1.045 92 Y HN -0.179 nan 8.280 nan 0.000 0.554 93 V N -1.318 118.547 119.914 -0.083 0.000 2.307 93 V HA -0.314 3.805 4.120 -0.001 0.000 0.245 93 V C 2.197 178.197 176.094 -0.157 0.000 1.045 93 V CA 1.853 64.094 62.300 -0.099 0.000 1.024 93 V CB -1.046 30.728 31.823 -0.082 0.000 0.651 93 V HN 0.488 nan 8.190 nan 0.000 0.449 94 C N 0.003 119.136 119.300 -0.279 0.000 2.435 94 C HA -0.114 4.345 4.460 -0.001 0.000 0.279 94 C C 2.508 177.385 174.990 -0.188 0.000 1.321 94 C CA 0.391 59.243 59.018 -0.276 0.000 1.752 94 C CB -1.092 26.373 27.740 -0.458 0.000 1.959 94 C HN 0.567 nan 8.230 nan 0.000 0.500 95 D N 1.309 121.603 120.400 -0.178 0.000 2.104 95 D HA -0.101 4.538 4.640 -0.001 0.000 0.194 95 D C 2.346 178.608 176.300 -0.063 0.000 0.994 95 D CA 1.905 55.841 54.000 -0.107 0.000 0.830 95 D CB -0.525 40.233 40.800 -0.069 0.000 0.959 95 D HN 0.483 nan 8.370 nan 0.000 0.452 96 A N 0.542 123.332 122.820 -0.051 0.000 1.883 96 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 96 A C 2.584 180.142 177.584 -0.042 0.000 1.186 96 A CA 1.490 53.505 52.037 -0.037 0.000 0.624 96 A CB -0.885 18.096 19.000 -0.032 0.000 0.822 96 A HN 0.152 nan 8.150 nan 0.000 0.444 97 V N -0.222 119.658 119.914 -0.056 0.000 2.287 97 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 97 V C 2.766 178.834 176.094 -0.044 0.000 1.053 97 V CA 2.555 64.826 62.300 -0.049 0.000 1.027 97 V CB -1.276 30.511 31.823 -0.059 0.000 0.646 97 V HN 0.638 nan 8.190 nan 0.000 0.447 98 T N -0.569 113.953 114.554 -0.054 0.000 2.607 98 T HA -0.319 4.031 4.350 -0.001 0.000 0.267 98 T C 1.933 176.614 174.700 -0.033 0.000 1.049 98 T CA 2.110 64.182 62.100 -0.046 0.000 1.162 98 T CB -0.301 68.533 68.868 -0.057 0.000 0.863 98 T HN 0.550 nan 8.240 nan 0.000 0.424 99 Q N -0.013 119.768 119.800 -0.032 0.000 2.084 99 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 99 Q C 2.721 178.710 176.000 -0.018 0.000 0.978 99 Q CA 1.362 57.152 55.803 -0.023 0.000 0.844 99 Q CB -0.488 28.238 28.738 -0.020 0.000 0.898 99 Q HN 0.607 nan 8.270 nan 0.000 0.426 100 G N 0.935 109.724 108.800 -0.019 0.000 2.453 100 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.215 100 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.215 100 G C 1.390 176.283 174.900 -0.012 0.000 1.201 100 G CA 0.640 45.731 45.100 -0.015 0.000 0.784 100 G HN 0.173 nan 8.290 nan 0.000 0.545 101 L N 0.500 121.714 121.223 -0.014 0.000 2.046 101 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 101 L C 3.229 180.093 176.870 -0.009 0.000 1.077 101 L CA 1.676 56.509 54.840 -0.011 0.000 0.747 101 L CB -1.081 40.970 42.059 -0.014 0.000 0.896 101 L HN 0.204 nan 8.230 nan 0.000 0.432 102 T N -0.808 113.739 114.554 -0.012 0.000 2.684 102 T HA -0.262 4.088 4.350 -0.001 0.000 0.267 102 T C 2.020 176.716 174.700 -0.007 0.000 1.036 102 T CA 1.472 63.567 62.100 -0.010 0.000 1.148 102 T CB -0.281 68.579 68.868 -0.012 0.000 0.863 102 T HN 0.268 nan 8.240 nan 0.000 0.436 103 R N 0.500 120.996 120.500 -0.007 0.000 2.081 103 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 103 R C 2.365 178.663 176.300 -0.002 0.000 1.131 103 R CA 1.122 57.219 56.100 -0.005 0.000 0.960 103 R CB -0.468 29.829 30.300 -0.005 0.000 0.856 103 R HN 0.258 nan 8.270 nan 0.000 0.436 104 V N 0.104 120.017 119.914 -0.002 0.000 2.307 104 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 104 V C 2.372 178.469 176.094 0.004 0.000 1.045 104 V CA 2.046 64.347 62.300 0.002 0.000 1.024 104 V CB -0.463 31.361 31.823 0.002 0.000 0.651 104 V HN 0.438 nan 8.190 nan 0.000 0.449 105 S N -0.223 115.478 115.700 0.002 0.000 2.365 105 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 105 S C 1.872 176.475 174.600 0.005 0.000 1.039 105 S CA 2.017 60.220 58.200 0.004 0.000 1.033 105 S CB -0.310 62.891 63.200 0.002 0.000 0.887 105 S HN 0.520 nan 8.310 nan 0.000 0.447 106 L N 0.630 121.854 121.223 0.003 0.000 2.179 106 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 106 L C 2.305 179.177 176.870 0.003 0.000 1.096 106 L CA 0.841 55.682 54.840 0.002 0.000 0.779 106 L CB -0.539 41.521 42.059 0.000 0.000 0.922 106 L HN 0.189 nan 8.230 nan 0.000 0.443 107 D N 0.095 120.497 120.400 0.003 0.000 2.104 107 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 107 D C 2.281 178.585 176.300 0.007 0.000 0.994 107 D CA 1.908 55.911 54.000 0.004 0.000 0.830 107 D CB 0.011 40.814 40.800 0.004 0.000 0.959 107 D HN 0.332 nan 8.370 nan 0.000 0.452 108 S N -1.451 114.254 115.700 0.009 0.000 2.540 108 S HA 0.126 4.596 4.470 -0.001 0.000 0.218 108 S C 0.616 175.224 174.600 0.013 0.000 0.977 108 S CA 0.167 58.374 58.200 0.012 0.000 0.918 108 S CB 0.364 63.574 63.200 0.017 0.000 0.806 108 S HN -0.013 nan 8.310 nan 0.000 0.496 109 S N 0.906 116.612 115.700 0.011 0.000 3.614 109 S HA -0.121 4.349 4.470 -0.001 0.000 0.360 109 S C -0.129 174.480 174.600 0.015 0.000 1.023 109 S CA 0.953 59.160 58.200 0.011 0.000 1.114 109 S CB -2.296 60.910 63.200 0.010 0.000 0.907 109 S HN 0.772 nan 8.310 nan 0.000 0.470 110 T N 2.715 117.279 114.554 0.016 0.000 2.881 110 T HA 0.511 4.860 4.350 -0.001 0.000 0.290 110 T C -2.836 171.873 174.700 0.015 0.000 1.000 110 T CA -1.425 60.687 62.100 0.020 0.000 0.978 110 T CB 2.195 71.080 68.868 0.028 0.000 0.997 110 T HN -0.097 nan 8.240 nan 0.000 0.443 111 P HA 0.191 nan 4.420 nan 0.000 0.265 111 P C -0.726 176.579 177.300 0.008 0.000 1.222 111 P CA -0.302 62.804 63.100 0.010 0.000 0.767 111 P CB 0.225 31.932 31.700 0.011 0.000 0.801 112 I N 2.891 123.463 120.570 0.003 0.000 2.361 112 I HA 0.268 4.438 4.170 -0.001 0.000 0.282 112 I C 0.971 177.086 176.117 -0.003 0.000 1.075 112 I CA -1.421 59.879 61.300 -0.001 0.000 1.205 112 I CB 0.101 38.099 38.000 -0.002 0.000 1.406 112 I HN 0.272 nan 8.210 nan 0.000 0.481 113 A N 5.233 128.051 122.820 -0.004 0.000 2.511 113 A HA 0.072 4.392 4.320 -0.001 0.000 0.242 113 A C 0.450 178.031 177.584 -0.005 0.000 1.069 113 A CA 0.011 52.046 52.037 -0.004 0.000 0.763 113 A CB -0.140 18.858 19.000 -0.003 0.000 1.001 113 A HN 0.808 nan 8.150 nan 0.000 0.498 114 N N 1.673 120.370 118.700 -0.005 0.000 2.485 114 N HA 0.443 5.182 4.740 -0.001 0.000 0.243 114 N C 0.419 175.928 175.510 -0.002 0.000 0.987 114 N CA 0.010 53.056 53.050 -0.006 0.000 0.940 114 N CB 0.532 39.014 38.487 -0.009 0.000 1.122 114 N HN 0.693 nan 8.380 nan 0.000 0.509 115 G N 2.585 111.385 108.800 0.000 0.000 4.547 115 G HA2 0.208 4.167 3.960 -0.001 0.000 0.301 115 G HA3 0.208 4.167 3.960 -0.001 0.000 0.301 115 G C -0.425 174.481 174.900 0.009 0.000 1.240 115 G CA -0.092 45.011 45.100 0.005 0.000 0.970 115 G HN 0.391 nan 8.290 nan 0.000 0.574 116 V N 2.392 122.310 119.914 0.007 0.000 2.333 116 V HA 0.300 4.420 4.120 -0.001 0.000 0.274 116 V C 0.464 176.568 176.094 0.018 0.000 1.028 116 V CA -0.641 61.666 62.300 0.012 0.000 0.851 116 V CB 1.061 32.885 31.823 0.000 0.000 1.000 116 V HN 0.293 nan 8.190 nan 0.000 0.456 117 L N 5.029 126.270 121.223 0.029 0.000 2.453 117 L HA 0.396 4.736 4.340 -0.001 0.000 0.272 117 L C 0.622 177.531 176.870 0.064 0.000 1.182 117 L CA 0.225 55.086 54.840 0.036 0.000 0.858 117 L CB 0.668 42.744 42.059 0.029 0.000 1.120 117 L HN 0.771 nan 8.230 nan 0.000 0.474 118 T N -1.095 113.511 114.554 0.086 0.000 3.008 118 T HA 0.525 4.874 4.350 -0.001 0.000 0.328 118 T C -0.268 174.548 174.700 0.193 0.000 1.020 118 T CA -0.712 61.502 62.100 0.190 0.000 1.043 118 T CB 1.196 70.157 68.868 0.155 0.000 1.010 118 T HN 0.707 nan 8.240 nan 0.000 0.466 119 T N 0.804 115.436 114.554 0.129 0.000 2.926 119 T HA 0.541 4.891 4.350 -0.001 0.000 0.289 119 T C 0.603 175.214 174.700 -0.149 0.000 1.054 119 T CA -0.981 61.120 62.100 0.002 0.000 1.015 119 T CB 1.665 70.516 68.868 -0.029 0.000 1.167 119 T HN 0.273 nan 8.240 nan 0.000 0.526 120 N N 0.594 119.213 118.700 -0.135 0.000 2.368 120 N HA 0.120 4.860 4.740 -0.001 0.000 0.176 120 N C 0.854 176.266 175.510 -0.163 0.000 1.021 120 N CA 0.977 53.910 53.050 -0.195 0.000 0.888 120 N CB 0.141 38.558 38.487 -0.117 0.000 0.995 120 N HN 0.943 nan 8.380 nan 0.000 0.437 121 T N -2.953 111.535 114.554 -0.109 0.000 2.887 121 T HA 0.317 4.667 4.350 -0.001 0.000 0.292 121 T C 0.809 175.460 174.700 -0.081 0.000 1.087 121 T CA -0.780 61.269 62.100 -0.085 0.000 1.009 121 T CB 2.658 71.490 68.868 -0.059 0.000 1.203 121 T HN -0.031 nan 8.240 nan 0.000 0.518 122 E N 0.342 120.499 120.200 -0.071 0.000 2.106 122 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 122 E C 1.777 178.341 176.600 -0.059 0.000 0.984 122 E CA 1.347 57.699 56.400 -0.080 0.000 0.806 122 E CB 0.003 29.669 29.700 -0.058 0.000 0.750 122 E HN 0.721 nan 8.360 nan 0.000 0.458 123 E N 0.890 121.065 120.200 -0.042 0.000 2.058 123 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 123 E C 2.057 178.639 176.600 -0.030 0.000 0.997 123 E CA 1.267 57.648 56.400 -0.030 0.000 0.801 123 E CB -0.597 29.089 29.700 -0.023 0.000 0.746 123 E HN 0.464 nan 8.360 nan 0.000 0.450 124 Q N 0.835 120.614 119.800 -0.034 0.000 2.096 124 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 124 Q C 2.322 178.306 176.000 -0.026 0.000 0.982 124 Q CA 1.989 57.776 55.803 -0.028 0.000 0.850 124 Q CB -0.311 28.409 28.738 -0.031 0.000 0.901 124 Q HN 0.440 nan 8.270 nan 0.000 0.422 125 A N 0.645 123.442 122.820 -0.039 0.000 1.898 125 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 125 A C 2.055 179.622 177.584 -0.028 0.000 1.181 125 A CA 1.054 53.068 52.037 -0.038 0.000 0.620 125 A CB -0.652 18.305 19.000 -0.071 0.000 0.819 125 A HN 0.297 nan 8.150 nan 0.000 0.442 126 L N -0.486 120.719 121.223 -0.031 0.000 2.131 126 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 126 L C 2.197 179.061 176.870 -0.011 0.000 1.092 126 L CA 1.594 56.423 54.840 -0.018 0.000 0.759 126 L CB -0.392 41.657 42.059 -0.018 0.000 0.903 126 L HN 0.450 nan 8.230 nan 0.000 0.435 127 D N 0.052 120.445 120.400 -0.012 0.000 2.347 127 D HA -0.084 4.556 4.640 -0.001 0.000 0.215 127 D C 1.520 177.817 176.300 -0.005 0.000 0.976 127 D CA 0.602 54.597 54.000 -0.008 0.000 0.884 127 D CB 0.372 41.167 40.800 -0.009 0.000 0.915 127 D HN 0.299 nan 8.370 nan 0.000 0.526 128 R N -0.828 119.670 120.500 -0.004 0.000 2.543 128 R HA 0.289 4.629 4.340 -0.001 0.000 0.323 128 R C 1.116 177.418 176.300 0.002 0.000 1.002 128 R CA -0.038 56.062 56.100 -0.001 0.000 1.106 128 R CB 1.081 31.381 30.300 0.000 0.000 1.280 128 R HN -0.062 nan 8.270 nan 0.000 0.549 129 A N 0.019 122.840 122.820 0.002 0.000 2.140 129 A HA 0.360 4.679 4.320 -0.001 0.000 0.209 129 A C 1.278 178.866 177.584 0.007 0.000 1.181 129 A CA 0.678 52.718 52.037 0.006 0.000 0.824 129 A CB 0.385 19.390 19.000 0.007 0.000 0.879 129 A HN 0.306 nan 8.150 nan 0.000 0.480 130 G N -0.177 108.626 108.800 0.005 0.000 2.167 130 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.194 130 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.194 130 G C -0.025 174.878 174.900 0.005 0.000 1.027 130 G CA -0.011 45.092 45.100 0.005 0.000 0.717 130 G HN 0.764 nan 8.290 nan 0.000 0.501 131 L N -2.322 118.904 121.223 0.004 0.000 2.468 131 L HA 0.588 4.928 4.340 -0.001 0.000 0.254 131 L C -0.263 176.609 176.870 0.003 0.000 1.171 131 L CA -2.039 52.803 54.840 0.004 0.000 0.809 131 L CB -0.253 41.808 42.059 0.004 0.000 1.155 131 L HN -0.130 nan 8.230 nan 0.000 0.473 132 P HA -0.225 nan 4.420 nan 0.000 0.222 132 P C 0.891 178.192 177.300 0.001 0.000 1.157 132 P CA 2.059 65.160 63.100 0.002 0.000 0.905 132 P CB -0.180 31.521 31.700 0.002 0.000 0.792 133 T N -5.689 108.866 114.554 0.000 0.000 3.248 133 T HA 0.330 4.680 4.350 -0.001 0.000 0.271 133 T C 0.401 175.100 174.700 -0.001 0.000 1.005 133 T CA -0.460 61.640 62.100 -0.000 0.000 0.902 133 T CB -0.399 68.468 68.868 -0.001 0.000 1.102 133 T HN -0.144 nan 8.240 nan 0.000 0.548 134 S N 1.041 116.740 115.700 -0.000 0.000 2.601 134 S HA 0.619 5.088 4.470 -0.001 0.000 0.271 134 S C 1.584 176.183 174.600 -0.001 0.000 1.305 134 S CA -0.348 57.852 58.200 -0.001 0.000 1.022 134 S CB 1.190 64.390 63.200 -0.000 0.000 0.940 134 S HN 0.550 nan 8.310 nan 0.000 0.525 135 A N 1.336 124.155 122.820 -0.001 0.000 2.016 135 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 135 A C 0.739 178.323 177.584 -0.000 0.000 1.162 135 A CA 0.841 52.878 52.037 -0.001 0.000 0.662 135 A CB -0.029 18.970 19.000 -0.002 0.000 0.812 135 A HN 0.793 nan 8.150 nan 0.000 0.450 136 E N -1.778 118.423 120.200 0.000 0.000 2.445 136 E HA 0.356 4.706 4.350 -0.001 0.000 0.279 136 E C -2.252 174.349 176.600 0.002 0.000 1.018 136 E CA -0.675 55.726 56.400 0.001 0.000 0.816 136 E CB 1.560 31.261 29.700 0.001 0.000 1.356 136 E HN 0.044 nan 8.360 nan 0.000 0.462 137 D N 1.472 121.874 120.400 0.003 0.000 2.358 137 D HA 0.210 4.850 4.640 -0.001 0.000 0.253 137 D C -0.080 176.223 176.300 0.005 0.000 1.288 137 D CA -0.199 53.803 54.000 0.004 0.000 0.950 137 D CB 1.033 41.836 40.800 0.004 0.000 1.197 137 D HN 0.332 nan 8.370 nan 0.000 0.550 138 K N 1.129 121.532 120.400 0.006 0.000 2.211 138 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 138 K C 1.849 178.452 176.600 0.006 0.000 1.050 138 K CA 0.977 57.267 56.287 0.006 0.000 0.945 138 K CB 0.191 32.696 32.500 0.007 0.000 0.732 138 K HN 0.452 nan 8.250 nan 0.000 0.451 139 G N 0.761 109.565 108.800 0.007 0.000 2.422 139 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 139 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 139 G C 1.499 176.402 174.900 0.005 0.000 1.146 139 G CA 0.985 46.089 45.100 0.007 0.000 0.769 139 G HN 0.362 nan 8.290 nan 0.000 0.547 140 A N 0.415 123.238 122.820 0.005 0.000 1.874 140 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 140 A C 2.329 179.915 177.584 0.003 0.000 1.189 140 A CA 1.675 53.714 52.037 0.004 0.000 0.615 140 A CB -0.393 18.609 19.000 0.004 0.000 0.830 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 Q N -0.226 119.576 119.800 0.003 0.000 2.077 141 Q HA -0.180 4.160 4.340 -0.001 0.000 0.206 141 Q C 2.396 178.397 176.000 0.002 0.000 0.989 141 Q CA 1.641 57.446 55.803 0.003 0.000 0.853 141 Q CB -0.470 28.269 28.738 0.003 0.000 0.907 141 Q HN 0.662 nan 8.270 nan 0.000 0.418 142 A N 0.738 123.559 122.820 0.002 0.000 1.902 142 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 142 A C 2.276 179.860 177.584 0.000 0.000 1.181 142 A CA 1.949 53.986 52.037 0.001 0.000 0.623 142 A CB -0.919 18.081 19.000 0.001 0.000 0.818 142 A HN 0.381 nan 8.150 nan 0.000 0.443 143 T N -0.280 114.274 114.554 0.000 0.000 2.777 143 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 143 T C 1.826 176.527 174.700 0.002 0.000 1.040 143 T CA 1.486 63.586 62.100 0.000 0.000 1.141 143 T CB -0.467 68.401 68.868 0.000 0.000 0.868 143 T HN 0.165 nan 8.240 nan 0.000 0.444 144 V N 1.771 121.686 119.914 0.002 0.000 2.490 144 V HA -0.127 3.993 4.120 -0.001 0.000 0.250 144 V C 2.888 178.984 176.094 0.003 0.000 1.061 144 V CA 1.484 63.786 62.300 0.003 0.000 1.064 144 V CB -1.243 30.581 31.823 0.003 0.000 0.670 144 V HN 0.536 nan 8.190 nan 0.000 0.461 145 A N 0.102 122.923 122.820 0.003 0.000 1.898 145 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 145 A C 2.437 180.023 177.584 0.004 0.000 1.181 145 A CA 1.852 53.891 52.037 0.003 0.000 0.620 145 A CB -0.697 18.304 19.000 0.002 0.000 0.819 145 A HN 0.533 nan 8.150 nan 0.000 0.442 146 A N -0.006 122.816 122.820 0.003 0.000 1.858 146 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 146 A C 2.163 179.752 177.584 0.008 0.000 1.190 146 A CA 1.501 53.541 52.037 0.005 0.000 0.617 146 A CB -0.712 18.290 19.000 0.002 0.000 0.827 146 A HN 0.460 nan 8.150 nan 0.000 0.443 147 L N -0.770 120.457 121.223 0.008 0.000 2.083 147 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 147 L C 3.055 179.930 176.870 0.009 0.000 1.083 147 L CA 1.118 55.964 54.840 0.009 0.000 0.752 147 L CB -0.603 41.461 42.059 0.008 0.000 0.899 147 L HN 0.449 nan 8.230 nan 0.000 0.433 148 A N -0.227 122.597 122.820 0.007 0.000 1.897 148 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 148 A C 2.356 179.945 177.584 0.008 0.000 1.181 148 A CA 2.048 54.089 52.037 0.007 0.000 0.620 148 A CB -0.800 18.203 19.000 0.005 0.000 0.821 148 A HN 0.400 nan 8.150 nan 0.000 0.443 149 T N 0.386 114.946 114.554 0.009 0.000 2.867 149 T HA 0.060 4.409 4.350 -0.001 0.000 0.268 149 T C 2.158 176.866 174.700 0.014 0.000 1.057 149 T CA 1.246 63.352 62.100 0.011 0.000 1.136 149 T CB -0.372 68.501 68.868 0.009 0.000 0.874 149 T HN 0.557 nan 8.240 nan 0.000 0.466 150 A N 1.370 124.198 122.820 0.015 0.000 1.877 150 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 150 A C 2.299 179.893 177.584 0.016 0.000 1.186 150 A CA 1.137 53.185 52.037 0.018 0.000 0.620 150 A CB -0.915 18.097 19.000 0.020 0.000 0.822 150 A HN 0.442 nan 8.150 nan 0.000 0.443 151 L N -0.621 120.609 121.223 0.012 0.000 2.046 151 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 151 L C 2.841 179.718 176.870 0.013 0.000 1.077 151 L CA 1.861 56.705 54.840 0.008 0.000 0.747 151 L CB -0.535 41.526 42.059 0.003 0.000 0.896 151 L HN 0.403 nan 8.230 nan 0.000 0.432 152 T N -0.065 114.498 114.554 0.016 0.000 2.708 152 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 152 T C 1.897 176.615 174.700 0.030 0.000 1.037 152 T CA 1.295 63.408 62.100 0.021 0.000 1.146 152 T CB -0.311 68.567 68.868 0.017 0.000 0.865 152 T HN 0.194 nan 8.240 nan 0.000 0.435 153 L N 0.551 121.790 121.223 0.027 0.000 2.079 153 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 153 L C 2.945 179.842 176.870 0.045 0.000 1.081 153 L CA 1.242 56.100 54.840 0.031 0.000 0.752 153 L CB -0.533 41.541 42.059 0.025 0.000 0.896 153 L HN 0.161 nan 8.230 nan 0.000 0.433 154 R N 0.007 120.532 120.500 0.042 0.000 2.096 154 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 154 R C 2.216 178.577 176.300 0.102 0.000 1.127 154 R CA 1.391 57.523 56.100 0.053 0.000 0.968 154 R CB -0.039 30.272 30.300 0.018 0.000 0.861 154 R HN 0.294 nan 8.270 nan 0.000 0.440 155 E N 0.680 120.933 120.200 0.088 0.000 2.112 155 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 155 E C 2.160 178.883 176.600 0.205 0.000 0.979 155 E CA 0.682 57.177 56.400 0.158 0.000 0.814 155 E CB -0.061 29.689 29.700 0.084 0.000 0.762 155 E HN 0.349 nan 8.360 nan 0.000 0.460 156 L N 0.402 121.685 121.223 0.101 0.000 2.046 156 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 156 L C 1.800 178.687 176.870 0.028 0.000 1.077 156 L CA 0.903 55.774 54.840 0.052 0.000 0.747 156 L CB -0.273 41.804 42.059 0.031 0.000 0.896 156 L HN -0.062 nan 8.230 nan 0.000 0.432 157 R N -0.025 120.508 120.500 0.055 0.000 2.747 157 R HA 0.323 4.663 4.340 -0.001 0.000 0.278 157 R C 0.291 176.593 176.300 0.002 0.000 1.153 157 R CA -0.115 56.004 56.100 0.031 0.000 1.206 157 R CB 0.137 30.466 30.300 0.047 0.000 1.161 157 R HN 0.108 nan 8.270 nan 0.000 0.589 158 A N 2.364 125.176 122.820 -0.013 0.000 2.505 158 A HA 0.091 4.411 4.320 -0.001 0.000 0.271 158 A C -0.251 177.343 177.584 0.017 0.000 1.112 158 A CA 0.294 52.300 52.037 -0.050 0.000 0.781 158 A CB -0.595 18.392 19.000 -0.021 0.000 1.059 158 A HN 0.838 nan 8.150 nan 0.000 0.508 159 H N 0.168 119.239 119.070 0.000 0.000 3.008 159 H HA 0.752 5.307 4.556 -0.001 0.000 0.354 159 H C -0.737 174.591 175.328 0.000 0.000 1.252 159 H CA -0.158 55.891 56.048 0.000 0.000 1.117 159 H CB 1.160 30.922 29.762 0.001 0.000 1.857 159 H HN 0.563 nan 8.280 nan 0.000 0.547 160 S N 0.000 115.824 115.700 0.206 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.265 58.200 0.108 0.000 1.107 160 S CB 0.000 63.235 63.200 0.059 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517