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 1vq7_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 R N 0.746 121.292 120.500 0.077 0.000 2.640 2 R HA 0.352 4.692 4.340 0.000 0.000 0.270 2 R C 0.754 177.140 176.300 0.143 0.000 1.024 2 R CA 0.774 56.928 56.100 0.090 0.000 1.085 2 R CB 0.385 30.729 30.300 0.074 0.000 0.963 2 R HN 0.897 nan 8.270 nan 0.000 0.426 3 S N 1.314 117.100 115.700 0.143 0.000 2.617 3 S HA 0.249 4.719 4.470 0.000 0.000 0.269 3 S C 1.197 175.913 174.600 0.193 0.000 1.292 3 S CA -0.346 57.949 58.200 0.159 0.000 1.010 3 S CB 1.822 65.180 63.200 0.264 0.000 0.944 3 S HN 0.678 nan 8.310 nan 0.000 0.536 4 A N 1.249 124.074 122.820 0.009 0.000 1.933 4 A HA 0.011 4.331 4.320 0.000 0.000 0.218 4 A C 1.752 179.400 177.584 0.107 0.000 1.175 4 A CA 1.265 53.301 52.037 -0.001 0.000 0.628 4 A CB -1.403 17.437 19.000 -0.267 0.000 0.814 4 A HN 0.943 nan 8.150 nan 0.000 0.444 5 Y N 1.200 121.592 120.300 0.153 0.000 2.151 5 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 5 Y C 3.043 179.006 175.900 0.104 0.000 1.166 5 Y CA 1.533 59.697 58.100 0.106 0.000 1.163 5 Y CB -0.490 38.003 38.460 0.056 0.000 0.974 5 Y HN 0.492 nan 8.280 nan 0.000 0.511 6 S N -0.658 115.181 115.700 0.230 0.000 2.465 6 S HA -0.249 4.221 4.470 0.000 0.000 0.241 6 S C 1.446 176.009 174.600 -0.062 0.000 1.000 6 S CA 1.250 59.475 58.200 0.041 0.000 0.964 6 S CB -0.874 62.281 63.200 -0.075 0.000 0.763 6 S HN 0.529 nan 8.310 nan 0.000 0.512 7 Y N 1.117 121.458 120.300 0.068 0.000 2.365 7 Y HA 0.332 4.882 4.550 0.000 0.000 0.293 7 Y C 2.185 178.138 175.900 0.088 0.000 1.119 7 Y CA 0.313 58.446 58.100 0.055 0.000 1.203 7 Y CB -0.270 38.204 38.460 0.024 0.000 1.026 7 Y HN 0.254 nan 8.280 nan 0.000 0.549 8 I N -0.256 120.473 120.570 0.264 0.000 2.163 8 I HA -0.278 3.892 4.170 0.000 0.000 0.240 8 I C 2.616 178.906 176.117 0.288 0.000 1.081 8 I CA 1.367 62.828 61.300 0.268 0.000 1.353 8 I CB -0.400 37.735 38.000 0.225 0.000 1.054 8 I HN 0.061 nan 8.210 nan 0.000 0.407 9 R N 1.173 121.785 120.500 0.186 0.000 2.094 9 R HA -0.261 4.079 4.340 0.000 0.000 0.239 9 R C 2.180 178.568 176.300 0.147 0.000 1.137 9 R CA 2.258 58.444 56.100 0.143 0.000 0.943 9 R CB -0.451 29.890 30.300 0.068 0.000 0.850 9 R HN 0.336 nan 8.270 nan 0.000 0.433 10 D N -0.437 120.009 120.400 0.077 0.000 2.182 10 D HA -0.161 4.479 4.640 0.000 0.000 0.201 10 D C 1.549 177.881 176.300 0.052 0.000 0.986 10 D CA 1.407 55.425 54.000 0.030 0.000 0.847 10 D CB 0.093 40.856 40.800 -0.061 0.000 0.942 10 D HN 0.473 nan 8.370 nan 0.000 0.467 11 A N -0.252 122.620 122.820 0.085 0.000 1.929 11 A HA -0.136 4.184 4.320 0.000 0.000 0.216 11 A C 1.735 179.264 177.584 -0.091 0.000 1.176 11 A CA 0.593 52.626 52.037 -0.006 0.000 0.628 11 A CB -1.089 17.904 19.000 -0.011 0.000 0.816 11 A HN 0.310 nan 8.150 nan 0.000 0.444 12 W N 0.884 122.199 121.300 0.026 0.000 3.077 12 W HA 0.125 4.785 4.660 -0.000 0.000 0.245 12 W C 1.696 178.231 176.519 0.027 0.000 1.316 12 W CA 0.618 57.981 57.345 0.031 0.000 1.537 12 W CB 0.064 29.541 29.460 0.028 0.000 1.131 12 W HN 0.479 nan 8.180 nan 0.000 0.695 13 E N -0.185 120.101 120.200 0.144 0.000 2.285 13 E HA -0.054 4.296 4.350 0.000 0.000 0.194 13 E C 0.356 176.988 176.600 0.054 0.000 0.997 13 E CA 0.650 57.109 56.400 0.099 0.000 0.845 13 E CB -0.042 29.693 29.700 0.058 0.000 0.782 13 E HN 0.175 nan 8.360 nan 0.000 0.491 14 N N 0.822 119.521 118.700 -0.001 0.000 2.733 14 N HA 0.088 4.828 4.740 0.000 0.000 0.271 14 N C -2.251 173.185 175.510 -0.123 0.000 1.720 14 N CA -0.803 52.225 53.050 -0.038 0.000 0.803 14 N CB 1.342 39.806 38.487 -0.038 0.000 1.208 14 N HN 0.032 nan 8.380 nan 0.000 0.498 15 P HA -0.088 nan 4.420 nan 0.000 0.229 15 P C 1.097 178.275 177.300 -0.203 0.000 1.150 15 P CA 0.931 63.835 63.100 -0.327 0.000 0.765 15 P CB 0.231 31.789 31.700 -0.237 0.000 0.783 16 G N -1.343 107.394 108.800 -0.105 0.000 3.088 16 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 16 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 16 G C 0.113 174.969 174.900 -0.075 0.000 1.159 16 G CA -0.052 45.008 45.100 -0.067 0.000 0.760 16 G HN 0.192 nan 8.290 nan 0.000 0.550 17 D N -0.560 119.784 120.400 -0.094 0.000 2.374 17 D HA 0.501 5.141 4.640 0.000 0.000 0.239 17 D C 1.056 177.298 176.300 -0.097 0.000 0.991 17 D CA 0.530 54.481 54.000 -0.081 0.000 0.960 17 D CB 1.788 42.551 40.800 -0.062 0.000 1.284 17 D HN 0.207 nan 8.370 nan 0.000 0.512 18 G N 0.826 109.579 108.800 -0.078 0.000 2.582 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.288 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.288 18 G C 0.885 175.735 174.900 -0.084 0.000 1.247 18 G CA 0.644 45.700 45.100 -0.074 0.000 0.972 18 G HN 0.563 nan 8.290 nan 0.000 0.557 19 Q N -0.843 118.911 119.800 -0.075 0.000 2.079 19 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 19 Q C 2.818 178.759 176.000 -0.099 0.000 0.974 19 Q CA 1.548 57.309 55.803 -0.071 0.000 0.840 19 Q CB -0.182 28.528 28.738 -0.048 0.000 0.898 19 Q HN 0.498 nan 8.270 nan 0.000 0.430 20 L N 1.094 122.226 121.223 -0.153 0.000 2.079 20 L HA -0.184 4.156 4.340 0.000 0.000 0.210 20 L C 2.177 178.911 176.870 -0.226 0.000 1.081 20 L CA 2.062 56.748 54.840 -0.256 0.000 0.752 20 L CB -0.878 40.902 42.059 -0.466 0.000 0.896 20 L HN 0.141 nan 8.230 nan 0.000 0.433 21 A N -0.820 121.897 122.820 -0.172 0.000 1.865 21 A HA -0.296 4.024 4.320 0.000 0.000 0.217 21 A C 2.350 179.903 177.584 -0.053 0.000 1.191 21 A CA 1.920 53.887 52.037 -0.116 0.000 0.623 21 A CB -0.801 18.139 19.000 -0.099 0.000 0.826 21 A HN 0.591 nan 8.150 nan 0.000 0.444 22 E N -0.554 119.612 120.200 -0.057 0.000 2.150 22 E HA -0.108 4.242 4.350 0.000 0.000 0.193 22 E C 1.940 178.574 176.600 0.057 0.000 0.985 22 E CA 0.681 57.078 56.400 -0.006 0.000 0.814 22 E CB -0.167 29.503 29.700 -0.052 0.000 0.752 22 E HN 0.617 nan 8.360 nan 0.000 0.466 23 L N 0.507 121.717 121.223 -0.021 0.000 2.027 23 L HA -0.228 4.112 4.340 0.000 0.000 0.206 23 L C 2.672 179.478 176.870 -0.107 0.000 1.074 23 L CA 1.068 55.880 54.840 -0.046 0.000 0.745 23 L CB -0.256 41.768 42.059 -0.057 0.000 0.898 23 L HN 0.233 nan 8.230 nan 0.000 0.433 24 Q N -1.092 118.631 119.800 -0.129 0.000 2.061 24 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 24 Q C 1.856 177.742 176.000 -0.189 0.000 0.984 24 Q CA 1.980 57.654 55.803 -0.215 0.000 0.846 24 Q CB -0.646 28.008 28.738 -0.140 0.000 0.902 24 Q HN 0.607 nan 8.270 nan 0.000 0.421 25 W N 1.919 123.097 121.300 -0.204 0.000 2.331 25 W HA -0.238 4.422 4.660 -0.000 0.000 0.291 25 W C 1.926 178.332 176.519 -0.188 0.000 1.214 25 W CA 1.872 59.122 57.345 -0.159 0.000 1.228 25 W CB 0.043 29.437 29.460 -0.110 0.000 1.135 25 W HN 0.233 nan 8.180 nan 0.000 0.537 26 Q N -0.601 119.123 119.800 -0.128 0.000 2.061 26 Q HA -0.082 4.258 4.340 0.000 0.000 0.195 26 Q C 2.370 178.104 176.000 -0.444 0.000 0.967 26 Q CA 1.331 56.963 55.803 -0.285 0.000 0.829 26 Q CB -0.372 28.328 28.738 -0.063 0.000 0.900 26 Q HN 0.207 nan 8.270 nan 0.000 0.450 27 R N 0.758 120.941 120.500 -0.529 0.000 2.094 27 R HA -0.196 4.144 4.340 0.000 0.000 0.239 27 R C 2.286 177.855 176.300 -1.218 0.000 1.137 27 R CA 1.757 57.327 56.100 -0.883 0.000 0.943 27 R CB -0.278 29.300 30.300 -1.203 0.000 0.850 27 R HN 0.363 nan 8.270 nan 0.000 0.433 28 Q N 0.477 119.575 119.800 -1.170 0.000 2.248 28 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 28 Q C 2.098 177.839 176.000 -0.430 0.000 0.984 28 Q CA 1.440 56.711 55.803 -0.887 0.000 0.875 28 Q CB -0.154 28.265 28.738 -0.532 0.000 0.910 28 Q HN 0.532 nan 8.270 nan 0.000 0.433 29 Q N 0.583 120.120 119.800 -0.439 0.000 2.084 29 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 29 Q C 1.740 177.641 176.000 -0.165 0.000 0.978 29 Q CA 1.302 56.930 55.803 -0.292 0.000 0.844 29 Q CB 0.041 28.550 28.738 -0.382 0.000 0.898 29 Q HN 0.480 nan 8.270 nan 0.000 0.426 30 E N -0.588 119.494 120.200 -0.197 0.000 2.112 30 E HA -0.135 4.215 4.350 0.000 0.000 0.190 30 E C 1.711 178.380 176.600 0.115 0.000 0.979 30 E CA 0.490 56.863 56.400 -0.045 0.000 0.814 30 E CB 0.023 29.699 29.700 -0.040 0.000 0.762 30 E HN 0.393 nan 8.360 nan 0.000 0.460 31 W N 1.436 122.629 121.300 -0.178 0.000 2.338 31 W HA -0.101 4.559 4.660 -0.000 0.000 0.304 31 W C 2.029 178.603 176.519 0.092 0.000 1.212 31 W CA 0.683 57.923 57.345 -0.175 0.000 1.264 31 W CB -0.831 28.213 29.460 -0.694 0.000 1.142 31 W HN 0.034 nan 8.180 nan 0.000 0.512 32 R N 0.085 120.806 120.500 0.367 0.000 2.303 32 R HA -0.128 4.212 4.340 0.000 0.000 0.225 32 R C 1.290 177.719 176.300 0.214 0.000 1.114 32 R CA 1.116 57.436 56.100 0.367 0.000 1.007 32 R CB -0.324 30.130 30.300 0.257 0.000 0.861 32 R HN 0.148 nan 8.270 nan 0.000 0.471 33 N N 0.198 118.995 118.700 0.162 0.000 2.254 33 N HA 0.018 4.758 4.740 0.000 0.000 0.190 33 N C -0.183 175.392 175.510 0.109 0.000 1.107 33 N CA 0.319 53.432 53.050 0.106 0.000 0.869 33 N CB 0.545 39.070 38.487 0.063 0.000 0.983 33 N HN 0.332 nan 8.380 nan 0.000 0.487 34 E N -0.078 120.211 120.200 0.148 0.000 2.359 34 E HA 0.382 4.732 4.350 0.000 0.000 0.255 34 E C 0.853 177.518 176.600 0.109 0.000 1.191 34 E CA -0.686 55.784 56.400 0.116 0.000 0.952 34 E CB 0.801 30.570 29.700 0.115 0.000 1.152 34 E HN 0.028 nan 8.360 nan 0.000 0.496 35 G N -0.239 108.605 108.800 0.073 0.000 2.441 35 G HA2 0.168 4.128 3.960 0.000 0.000 0.258 35 G HA3 0.168 4.128 3.960 0.000 0.000 0.258 35 G C 0.590 175.529 174.900 0.066 0.000 1.487 35 G CA 0.390 45.523 45.100 0.055 0.000 1.058 35 G HN 0.499 nan 8.290 nan 0.000 0.552 36 A N -2.232 120.608 122.820 0.033 0.000 2.063 36 A HA 0.520 4.840 4.320 0.000 0.000 0.211 36 A C 0.358 177.956 177.584 0.023 0.000 1.177 36 A CA 0.641 52.693 52.037 0.025 0.000 0.759 36 A CB 0.334 19.334 19.000 0.001 0.000 0.857 36 A HN 0.588 nan 8.150 nan 0.000 0.468 37 V N 1.876 121.797 119.914 0.012 0.000 2.462 37 V HA 0.347 4.467 4.120 0.000 0.000 0.288 37 V C -1.546 174.563 176.094 0.025 0.000 1.020 37 V CA -0.750 61.560 62.300 0.017 0.000 0.857 37 V CB 1.553 33.366 31.823 -0.017 0.000 1.013 37 V HN 0.306 nan 8.190 nan 0.000 0.431 38 E N 3.634 123.854 120.200 0.033 0.000 2.155 38 E HA 0.380 4.730 4.350 0.000 0.000 0.264 38 E C -0.249 176.391 176.600 0.067 0.000 0.886 38 E CA -0.704 55.718 56.400 0.036 0.000 0.752 38 E CB 2.482 32.178 29.700 -0.006 0.000 1.133 38 E HN 0.612 nan 8.360 nan 0.000 0.414 39 R N 3.779 124.362 120.500 0.139 0.000 2.491 39 R HA 0.315 4.655 4.340 0.000 0.000 0.283 39 R C 0.098 176.433 176.300 0.058 0.000 1.072 39 R CA -0.081 56.106 56.100 0.146 0.000 1.048 39 R CB 0.273 30.709 30.300 0.227 0.000 0.983 39 R HN 0.583 nan 8.270 nan 0.000 0.450 40 I N 0.276 120.859 120.570 0.023 0.000 2.608 40 I HA 0.327 4.497 4.170 0.000 0.000 0.295 40 I C 0.229 176.362 176.117 0.027 0.000 1.049 40 I CA -0.939 60.370 61.300 0.016 0.000 1.063 40 I CB 2.500 40.492 38.000 -0.013 0.000 1.248 40 I HN 0.673 nan 8.210 nan 0.000 0.424 41 E N 2.573 122.797 120.200 0.039 0.000 2.150 41 E HA 0.024 4.374 4.350 0.000 0.000 0.193 41 E C -0.087 176.552 176.600 0.065 0.000 0.985 41 E CA 0.922 57.352 56.400 0.050 0.000 0.814 41 E CB 0.274 30.004 29.700 0.049 0.000 0.752 41 E HN 0.432 nan 8.360 nan 0.000 0.466 42 R N 0.393 120.921 120.500 0.047 0.000 2.621 42 R HA 0.344 4.684 4.340 0.000 0.000 0.284 42 R C -2.778 173.509 176.300 -0.022 0.000 0.998 42 R CA -2.395 53.724 56.100 0.032 0.000 0.895 42 R CB 1.185 31.514 30.300 0.050 0.000 1.195 42 R HN -0.108 nan 8.270 nan 0.000 0.450 43 P HA 0.068 nan 4.420 nan 0.000 0.265 43 P C 0.435 177.709 177.300 -0.042 0.000 1.193 43 P CA 0.221 63.244 63.100 -0.128 0.000 0.765 43 P CB 0.612 32.083 31.700 -0.381 0.000 0.823 44 T N 2.195 116.768 114.554 0.031 0.000 2.962 44 T HA -0.054 4.296 4.350 0.000 0.000 0.270 44 T C 0.633 175.324 174.700 -0.014 0.000 1.088 44 T CA 1.150 63.299 62.100 0.082 0.000 1.127 44 T CB -0.191 68.784 68.868 0.178 0.000 0.883 44 T HN 0.369 nan 8.240 nan 0.000 0.493 45 R N 0.836 121.210 120.500 -0.209 0.000 2.494 45 R HA 0.398 4.738 4.340 0.000 0.000 0.284 45 R C 0.726 176.799 176.300 -0.378 0.000 1.525 45 R CA -0.241 55.618 56.100 -0.401 0.000 1.460 45 R CB 0.481 30.270 30.300 -0.853 0.000 1.134 45 R HN 0.147 nan 8.270 nan 0.000 0.592 46 L N 1.919 123.040 121.223 -0.169 0.000 1.997 46 L HA -0.317 4.023 4.340 0.000 0.000 0.216 46 L C 2.047 178.829 176.870 -0.146 0.000 1.074 46 L CA 2.240 57.004 54.840 -0.127 0.000 0.763 46 L CB -0.145 41.970 42.059 0.094 0.000 0.890 46 L HN 0.687 nan 8.230 nan 0.000 0.434 47 D N -0.290 120.075 120.400 -0.058 0.000 2.104 47 D HA -0.310 4.330 4.640 0.000 0.000 0.194 47 D C 1.966 178.135 176.300 -0.219 0.000 0.994 47 D CA 1.624 55.560 54.000 -0.107 0.000 0.830 47 D CB -0.272 40.542 40.800 0.023 0.000 0.959 47 D HN 0.150 nan 8.370 nan 0.000 0.452 48 K N 1.295 121.493 120.400 -0.338 0.000 2.002 48 K HA 0.007 4.327 4.320 0.000 0.000 0.209 48 K C 2.255 178.610 176.600 -0.408 0.000 1.048 48 K CA 1.934 57.954 56.287 -0.446 0.000 0.930 48 K CB -0.847 31.170 32.500 -0.804 0.000 0.714 48 K HN 0.153 nan 8.250 nan 0.000 0.438 49 A N 1.079 123.594 122.820 -0.507 0.000 1.865 49 A HA -0.218 4.102 4.320 0.000 0.000 0.217 49 A C 2.185 179.756 177.584 -0.022 0.000 1.191 49 A CA 2.062 53.962 52.037 -0.228 0.000 0.623 49 A CB -0.628 18.108 19.000 -0.440 0.000 0.826 49 A HN 0.392 nan 8.150 nan 0.000 0.444 50 R N -0.803 119.668 120.500 -0.049 0.000 2.096 50 R HA -0.096 4.244 4.340 0.000 0.000 0.235 50 R C 2.562 178.838 176.300 -0.041 0.000 1.127 50 R CA 1.371 57.483 56.100 0.020 0.000 0.968 50 R CB -0.452 29.776 30.300 -0.120 0.000 0.861 50 R HN 0.537 nan 8.270 nan 0.000 0.440 51 S N 0.728 116.372 115.700 -0.094 0.000 2.399 51 S HA -0.128 4.342 4.470 0.000 0.000 0.231 51 S C 1.602 176.191 174.600 -0.019 0.000 1.022 51 S CA 1.154 59.312 58.200 -0.071 0.000 0.983 51 S CB 0.094 63.240 63.200 -0.090 0.000 0.803 51 S HN 0.350 nan 8.310 nan 0.000 0.480 52 Q N -0.731 119.074 119.800 0.008 0.000 2.360 52 Q HA 0.266 4.606 4.340 0.000 0.000 0.202 52 Q C 1.215 177.272 176.000 0.094 0.000 0.915 52 Q CA 0.436 56.273 55.803 0.058 0.000 0.943 52 Q CB 0.583 29.377 28.738 0.092 0.000 1.064 52 Q HN 0.661 nan 8.270 nan 0.000 0.511 53 G N 0.309 109.164 108.800 0.091 0.000 2.205 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.180 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.180 53 G C -0.208 174.751 174.900 0.098 0.000 1.004 53 G CA -0.408 44.753 45.100 0.102 0.000 0.670 53 G HN 0.368 nan 8.290 nan 0.000 0.496 54 Y N 1.833 122.127 120.300 -0.010 0.000 2.607 54 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 54 Y C 0.469 176.347 175.900 -0.036 0.000 1.261 54 Y CA 0.796 58.882 58.100 -0.023 0.000 1.480 54 Y CB 0.499 38.948 38.460 -0.019 0.000 1.358 54 Y HN 0.178 nan 8.280 nan 0.000 0.630 55 K N 2.942 122.774 120.400 -0.947 0.000 2.570 55 K HA 0.519 4.839 4.320 0.000 0.000 0.256 55 K C -1.640 174.434 176.600 -0.877 0.000 0.939 55 K CA -0.599 55.290 56.287 -0.663 0.000 0.833 55 K CB 1.620 33.923 32.500 -0.329 0.000 1.318 55 K HN 0.701 nan 8.250 nan 0.000 0.433 56 A N 3.708 126.227 122.820 -0.502 0.000 2.655 56 A HA 0.209 4.529 4.320 0.000 0.000 0.297 56 A C -0.263 177.190 177.584 -0.218 0.000 1.461 56 A CA 0.636 52.504 52.037 -0.281 0.000 1.146 56 A CB -0.349 18.614 19.000 -0.061 0.000 1.108 56 A HN 0.635 nan 8.150 nan 0.000 0.550 57 K N 1.849 122.096 120.400 -0.254 0.000 2.575 57 K HA 0.289 4.609 4.320 0.000 0.000 0.279 57 K C -0.908 175.556 176.600 -0.226 0.000 0.969 57 K CA -0.660 55.503 56.287 -0.207 0.000 0.868 57 K CB 1.105 33.476 32.500 -0.214 0.000 1.457 57 K HN 0.667 nan 8.250 nan 0.000 0.426 58 Q N 0.671 120.322 119.800 -0.248 0.000 2.330 58 Q HA 0.243 4.583 4.340 0.000 0.000 0.279 58 Q C 0.675 176.392 176.000 -0.473 0.000 1.024 58 Q CA 1.214 56.807 55.803 -0.350 0.000 0.900 58 Q CB 0.692 29.161 28.738 -0.448 0.000 1.221 58 Q HN 0.946 nan 8.270 nan 0.000 0.396 59 G N 1.138 109.724 108.800 -0.355 0.000 2.194 59 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 59 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 59 G C -0.023 174.757 174.900 -0.200 0.000 0.987 59 G CA -0.166 44.773 45.100 -0.268 0.000 0.635 59 G HN 0.480 nan 8.290 nan 0.000 0.520 60 V N 1.483 121.275 119.914 -0.204 0.000 2.394 60 V HA 0.754 4.874 4.120 0.000 0.000 0.282 60 V C 0.110 176.131 176.094 -0.123 0.000 1.031 60 V CA -0.439 61.755 62.300 -0.177 0.000 0.881 60 V CB 1.417 33.086 31.823 -0.257 0.000 0.982 60 V HN 0.287 nan 8.190 nan 0.000 0.451 61 I N 4.860 125.356 120.570 -0.123 0.000 2.785 61 I HA 0.653 4.823 4.170 0.000 0.000 0.302 61 I C -0.406 175.643 176.117 -0.115 0.000 1.069 61 I CA -0.476 60.733 61.300 -0.152 0.000 1.045 61 I CB 2.363 40.160 38.000 -0.340 0.000 1.236 61 I HN 0.288 nan 8.210 nan 0.000 0.429 62 V N 3.103 122.963 119.914 -0.090 0.000 2.789 62 V HA 0.960 5.080 4.120 0.000 0.000 0.311 62 V C -0.673 175.363 176.094 -0.096 0.000 1.073 62 V CA -0.736 61.518 62.300 -0.075 0.000 0.921 62 V CB 1.764 33.576 31.823 -0.018 0.000 1.009 62 V HN 0.878 nan 8.190 nan 0.000 0.426 63 A N 3.525 126.290 122.820 -0.093 0.000 2.488 63 A HA 0.766 5.086 4.320 0.000 0.000 0.295 63 A C -0.765 176.775 177.584 -0.074 0.000 1.045 63 A CA -0.725 51.300 52.037 -0.020 0.000 0.703 63 A CB 1.555 20.640 19.000 0.143 0.000 1.271 63 A HN 0.819 nan 8.150 nan 0.000 0.400 64 R N 2.106 122.541 120.500 -0.108 0.000 2.265 64 R HA 0.605 4.945 4.340 0.000 0.000 0.314 64 R C -1.397 174.868 176.300 -0.057 0.000 1.053 64 R CA -0.123 55.871 56.100 -0.177 0.000 0.931 64 R CB 0.817 30.882 30.300 -0.391 0.000 1.024 64 R HN 0.480 nan 8.270 nan 0.000 0.457 65 V N 3.121 123.033 119.914 -0.004 0.000 2.495 65 V HA 0.286 4.406 4.120 0.000 0.000 0.298 65 V C -0.254 175.879 176.094 0.065 0.000 1.031 65 V CA -0.675 61.647 62.300 0.036 0.000 0.871 65 V CB 1.807 33.636 31.823 0.011 0.000 0.988 65 V HN 0.827 nan 8.190 nan 0.000 0.432 66 S N 3.615 119.326 115.700 0.019 0.000 2.462 66 S HA 0.807 5.277 4.470 0.000 0.000 0.294 66 S C -0.847 173.660 174.600 -0.155 0.000 1.144 66 S CA -0.383 57.711 58.200 -0.177 0.000 1.088 66 S CB 1.222 64.321 63.200 -0.168 0.000 1.009 66 S HN 0.520 nan 8.310 nan 0.000 0.484 67 V N 5.852 125.645 119.914 -0.201 0.000 2.841 67 V HA 0.565 4.685 4.120 0.000 0.000 0.310 67 V C -0.146 175.856 176.094 -0.154 0.000 1.090 67 V CA -1.189 61.036 62.300 -0.126 0.000 0.930 67 V CB 2.030 33.812 31.823 -0.069 0.000 1.014 67 V HN 0.985 nan 8.190 nan 0.000 0.425 68 R N 3.120 123.554 120.500 -0.110 0.000 2.643 68 R HA 0.285 4.625 4.340 0.000 0.000 0.270 68 R C -0.532 175.724 176.300 -0.073 0.000 1.061 68 R CA -0.107 55.934 56.100 -0.098 0.000 1.107 68 R CB 0.209 30.471 30.300 -0.064 0.000 0.999 68 R HN 0.678 nan 8.270 nan 0.000 0.460 69 K N 0.934 121.294 120.400 -0.067 0.000 2.098 69 K HA 0.534 4.854 4.320 0.000 0.000 0.257 69 K C 0.124 176.712 176.600 -0.020 0.000 0.999 69 K CA 0.335 56.600 56.287 -0.036 0.000 0.924 69 K CB 0.930 33.412 32.500 -0.030 0.000 1.028 69 K HN 0.949 nan 8.250 nan 0.000 0.466 70 G N 0.237 109.033 108.800 -0.007 0.000 2.483 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.521 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.521 70 G C -0.320 174.579 174.900 -0.001 0.000 1.278 70 G CA -0.411 44.687 45.100 -0.002 0.000 0.965 70 G HN 0.708 nan 8.290 nan 0.000 0.504 71 S N -0.113 115.587 115.700 0.001 0.000 2.633 71 S HA 0.730 5.200 4.470 0.000 0.000 0.257 71 S C 1.094 175.693 174.600 -0.000 0.000 1.265 71 S CA 0.773 58.974 58.200 0.002 0.000 0.980 71 S CB 0.839 64.042 63.200 0.005 0.000 1.017 71 S HN 2.450 nan 8.310 nan 0.000 0.577 72 A N 0.419 123.240 122.820 0.002 0.000 2.498 72 A HA 0.412 4.732 4.320 0.000 0.000 0.239 72 A C 0.233 177.817 177.584 0.001 0.000 1.068 72 A CA -0.300 51.738 52.037 0.001 0.000 0.766 72 A CB -0.343 18.660 19.000 0.004 0.000 1.003 72 A HN 0.671 nan 8.150 nan 0.000 0.497 73 R N 1.261 121.760 120.500 -0.001 0.000 2.408 73 R HA 0.319 4.659 4.340 0.000 0.000 0.308 73 R C -0.190 176.110 176.300 0.001 0.000 1.210 73 R CA 0.336 56.434 56.100 -0.002 0.000 1.115 73 R CB 0.117 30.414 30.300 -0.005 0.000 1.127 73 R HN 0.687 nan 8.270 nan 0.000 0.523 74 K N 1.649 122.052 120.400 0.004 0.000 2.259 74 K HA 0.424 4.744 4.320 0.000 0.000 0.252 74 K C -0.509 176.096 176.600 0.007 0.000 0.936 74 K CA -0.808 55.483 56.287 0.008 0.000 0.810 74 K CB 1.198 33.706 32.500 0.015 0.000 1.143 74 K HN 0.356 nan 8.250 nan 0.000 0.427 75 R N 2.821 123.325 120.500 0.007 0.000 2.357 75 R HA 0.239 4.579 4.340 0.000 0.000 0.296 75 R C 0.042 176.346 176.300 0.006 0.000 1.052 75 R CA -0.787 55.312 56.100 -0.000 0.000 0.988 75 R CB 1.050 31.348 30.300 -0.003 0.000 1.025 75 R HN 0.525 nan 8.270 nan 0.000 0.469 76 R N 2.927 123.415 120.500 -0.019 0.000 2.694 76 R HA -0.026 4.314 4.340 0.000 0.000 0.268 76 R C 0.392 176.652 176.300 -0.068 0.000 1.061 76 R CA -0.335 55.742 56.100 -0.039 0.000 1.133 76 R CB 0.512 30.736 30.300 -0.127 0.000 1.020 76 R HN 0.715 nan 8.270 nan 0.000 0.475 77 H N 2.242 121.311 119.070 -0.001 0.000 2.948 77 H HA 0.006 4.562 4.556 0.000 0.000 0.351 77 H C -0.628 174.700 175.328 -0.001 0.000 1.079 77 H CA 0.295 56.343 56.048 -0.001 0.000 1.407 77 H CB 0.628 30.390 29.762 -0.000 0.000 1.373 77 H HN 0.584 nan 8.280 nan 0.000 0.605 78 K N 1.287 121.712 120.400 0.042 0.000 2.478 78 K HA 0.465 4.785 4.320 0.000 0.000 0.205 78 K C -0.254 176.375 176.600 0.047 0.000 1.033 78 K CA 0.046 56.330 56.287 -0.005 0.000 1.091 78 K CB 0.991 33.485 32.500 -0.009 0.000 0.844 78 K HN 0.714 nan 8.250 nan 0.000 0.507 79 A N 0.108 123.000 122.820 0.120 0.000 2.529 79 A HA 0.658 4.978 4.320 0.000 0.000 0.296 79 A C -0.636 177.031 177.584 0.138 0.000 1.205 79 A CA -0.567 51.529 52.037 0.098 0.000 0.671 79 A CB 0.380 19.414 19.000 0.058 0.000 1.301 79 A HN 0.122 nan 8.150 nan 0.000 0.450 80 G N -0.265 108.575 108.800 0.068 0.000 2.340 80 G HA2 0.485 4.445 3.960 0.000 0.000 0.245 80 G HA3 0.485 4.445 3.960 0.000 0.000 0.245 80 G C -0.313 174.569 174.900 -0.030 0.000 1.294 80 G CA 0.247 45.364 45.100 0.029 0.000 0.896 80 G HN 0.630 nan 8.290 nan 0.000 0.522 81 R N -0.035 120.396 120.500 -0.116 0.000 2.584 81 R HA 0.303 4.643 4.340 0.000 0.000 0.276 81 R C 0.220 176.419 176.300 -0.169 0.000 1.046 81 R CA -0.867 55.120 56.100 -0.189 0.000 0.906 81 R CB 1.390 31.449 30.300 -0.401 0.000 1.215 81 R HN 0.827 nan 8.270 nan 0.000 0.449 82 R N 1.322 121.755 120.500 -0.111 0.000 2.641 82 R HA 0.190 4.530 4.340 0.000 0.000 0.269 82 R C 0.583 176.825 176.300 -0.096 0.000 1.074 82 R CA 0.353 56.405 56.100 -0.080 0.000 1.133 82 R CB 0.713 30.983 30.300 -0.051 0.000 1.029 82 R HN 0.815 nan 8.270 nan 0.000 0.488 83 S N 1.589 117.248 115.700 -0.068 0.000 2.393 83 S HA -0.289 4.181 4.470 0.000 0.000 0.234 83 S C 1.683 176.251 174.600 -0.054 0.000 1.064 83 S CA 1.368 59.534 58.200 -0.057 0.000 1.088 83 S CB -0.390 62.792 63.200 -0.028 0.000 0.939 83 S HN 0.703 nan 8.310 nan 0.000 0.448 84 K N 1.144 121.517 120.400 -0.044 0.000 2.127 84 K HA -0.074 4.246 4.320 0.000 0.000 0.208 84 K C 1.710 178.285 176.600 -0.041 0.000 1.047 84 K CA 1.325 57.592 56.287 -0.034 0.000 0.927 84 K CB -0.272 32.211 32.500 -0.028 0.000 0.716 84 K HN 0.391 nan 8.250 nan 0.000 0.450 85 R N 0.200 120.659 120.500 -0.068 0.000 2.359 85 R HA 0.109 4.449 4.340 0.000 0.000 0.231 85 R C 1.284 177.514 176.300 -0.117 0.000 0.913 85 R CA 0.158 56.212 56.100 -0.076 0.000 1.075 85 R CB 0.194 30.447 30.300 -0.079 0.000 1.087 85 R HN 0.348 nan 8.270 nan 0.000 0.515 86 Q N 0.182 119.900 119.800 -0.137 0.000 2.403 86 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 86 Q C 0.665 176.703 176.000 0.063 0.000 0.932 86 Q CA 0.018 55.736 55.803 -0.141 0.000 0.945 86 Q CB 0.673 29.324 28.738 -0.145 0.000 1.045 86 Q HN 0.212 nan 8.270 nan 0.000 0.511 87 G N -0.480 108.338 108.800 0.030 0.000 2.594 87 G HA2 0.271 4.231 3.960 0.000 0.000 0.243 87 G HA3 0.271 4.231 3.960 0.000 0.000 0.243 87 G C 0.385 175.320 174.900 0.058 0.000 1.229 87 G CA -0.317 44.809 45.100 0.043 0.000 0.843 87 G HN 0.099 nan 8.290 nan 0.000 0.578 88 V N 0.085 120.026 119.914 0.046 0.000 3.474 88 V HA -0.008 4.112 4.120 0.000 0.000 0.195 88 V C 2.591 178.699 176.094 0.023 0.000 1.431 88 V CA 1.288 63.611 62.300 0.038 0.000 1.268 88 V CB -0.175 31.672 31.823 0.038 0.000 1.195 88 V HN 0.690 nan 8.190 nan 0.000 0.542 89 T N 0.600 115.166 114.554 0.021 0.000 2.777 89 T HA -0.145 4.205 4.350 0.000 0.000 0.266 89 T C 1.747 176.454 174.700 0.013 0.000 1.040 89 T CA 1.634 63.743 62.100 0.015 0.000 1.141 89 T CB -0.152 68.725 68.868 0.014 0.000 0.868 89 T HN 0.275 nan 8.240 nan 0.000 0.444 90 R N 0.021 120.529 120.500 0.014 0.000 2.317 90 R HA 0.312 4.652 4.340 0.000 0.000 0.208 90 R C 0.125 176.432 176.300 0.010 0.000 0.914 90 R CA -0.087 56.020 56.100 0.011 0.000 1.060 90 R CB -0.008 30.299 30.300 0.011 0.000 1.015 90 R HN 0.379 nan 8.270 nan 0.000 0.498 91 I N 1.969 122.546 120.570 0.012 0.000 2.556 91 I HA -0.002 4.168 4.170 0.000 0.000 0.284 91 I C 0.610 176.732 176.117 0.008 0.000 1.114 91 I CA 0.333 61.639 61.300 0.010 0.000 1.418 91 I CB 0.991 38.999 38.000 0.013 0.000 1.394 91 I HN 0.094 nan 8.210 nan 0.000 0.552 92 T N 4.050 118.608 114.554 0.007 0.000 2.908 92 T HA 0.547 4.897 4.350 0.000 0.000 0.290 92 T C -0.083 174.620 174.700 0.004 0.000 1.034 92 T CA -1.224 60.879 62.100 0.005 0.000 1.010 92 T CB 1.681 70.552 68.868 0.006 0.000 1.068 92 T HN 0.389 nan 8.240 nan 0.000 0.481 93 R N 1.076 121.578 120.500 0.002 0.000 2.615 93 R HA 0.356 4.696 4.340 0.000 0.000 0.270 93 R C 1.013 177.314 176.300 0.001 0.000 1.081 93 R CA -0.622 55.479 56.100 0.001 0.000 1.154 93 R CB 0.767 31.066 30.300 -0.001 0.000 1.063 93 R HN 0.740 nan 8.270 nan 0.000 0.519 94 R N 0.502 121.003 120.500 0.001 0.000 2.297 94 R HA 0.061 4.401 4.340 0.000 0.000 0.197 94 R C 0.381 176.680 176.300 -0.003 0.000 0.943 94 R CA 0.446 56.547 56.100 0.001 0.000 1.038 94 R CB 0.253 30.555 30.300 0.002 0.000 0.957 94 R HN 0.298 nan 8.270 nan 0.000 0.484 95 K N 2.414 122.810 120.400 -0.006 0.000 2.235 95 K HA 0.039 4.359 4.320 0.000 0.000 0.266 95 K C -0.749 175.838 176.600 -0.021 0.000 0.980 95 K CA -0.613 55.666 56.287 -0.014 0.000 0.849 95 K CB 1.010 33.502 32.500 -0.014 0.000 1.098 95 K HN 0.006 nan 8.250 nan 0.000 0.445 96 D N 3.860 124.243 120.400 -0.028 0.000 2.362 96 D HA -0.029 4.611 4.640 0.000 0.000 0.242 96 D C 1.402 177.665 176.300 -0.062 0.000 1.132 96 D CA -0.196 53.785 54.000 -0.031 0.000 0.907 96 D CB 0.861 41.649 40.800 -0.021 0.000 1.195 96 D HN 0.470 nan 8.370 nan 0.000 0.429 97 I N 0.204 120.744 120.570 -0.050 0.000 2.236 97 I HA -0.374 3.796 4.170 0.000 0.000 0.249 97 I C 2.623 178.602 176.117 -0.230 0.000 1.102 97 I CA 1.692 62.944 61.300 -0.080 0.000 1.365 97 I CB -0.378 37.620 38.000 -0.003 0.000 1.051 97 I HN 0.571 nan 8.210 nan 0.000 0.420 98 Q N 1.038 120.631 119.800 -0.345 0.000 2.124 98 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 98 Q C 2.310 178.082 176.000 -0.380 0.000 0.977 98 Q CA 1.550 56.931 55.803 -0.703 0.000 0.850 98 Q CB -0.018 28.432 28.738 -0.480 0.000 0.901 98 Q HN 0.360 nan 8.270 nan 0.000 0.429 99 R N -0.750 119.622 120.500 -0.213 0.000 2.115 99 R HA -0.057 4.283 4.340 0.000 0.000 0.226 99 R C 2.151 178.369 176.300 -0.137 0.000 1.100 99 R CA 1.090 57.101 56.100 -0.150 0.000 0.980 99 R CB 0.067 30.310 30.300 -0.095 0.000 0.875 99 R HN 0.157 nan 8.270 nan 0.000 0.445 100 V N 0.560 120.399 119.914 -0.125 0.000 2.343 100 V HA -0.229 3.891 4.120 0.000 0.000 0.247 100 V C 2.337 178.373 176.094 -0.097 0.000 1.051 100 V CA 1.939 64.188 62.300 -0.085 0.000 1.036 100 V CB -0.702 31.081 31.823 -0.067 0.000 0.654 100 V HN 0.468 nan 8.190 nan 0.000 0.451 101 A N -0.165 122.565 122.820 -0.151 0.000 1.877 101 A HA -0.244 4.076 4.320 0.000 0.000 0.216 101 A C 2.177 179.693 177.584 -0.113 0.000 1.186 101 A CA 1.868 53.828 52.037 -0.129 0.000 0.620 101 A CB -0.507 18.382 19.000 -0.185 0.000 0.822 101 A HN 0.622 nan 8.150 nan 0.000 0.443 102 E N -0.341 119.766 120.200 -0.155 0.000 2.160 102 E HA -0.218 4.132 4.350 0.000 0.000 0.195 102 E C 1.965 178.471 176.600 -0.157 0.000 0.991 102 E CA 1.355 57.668 56.400 -0.146 0.000 0.810 102 E CB -0.178 29.423 29.700 -0.165 0.000 0.742 102 E HN 0.742 nan 8.360 nan 0.000 0.466 103 E N 0.526 120.634 120.200 -0.154 0.000 2.072 103 E HA -0.097 4.253 4.350 0.000 0.000 0.190 103 E C 2.162 178.770 176.600 0.013 0.000 0.982 103 E CA 0.403 56.710 56.400 -0.156 0.000 0.803 103 E CB 0.034 29.704 29.700 -0.051 0.000 0.755 103 E HN 0.131 nan 8.360 nan 0.000 0.453 104 R N 0.523 121.032 120.500 0.015 0.000 2.105 104 R HA -0.124 4.216 4.340 0.000 0.000 0.239 104 R C 2.311 178.640 176.300 0.048 0.000 1.135 104 R CA 1.150 57.273 56.100 0.038 0.000 0.967 104 R CB -0.245 30.059 30.300 0.007 0.000 0.861 104 R HN 0.092 nan 8.270 nan 0.000 0.442 105 A N 0.189 123.039 122.820 0.051 0.000 1.855 105 A HA -0.181 4.139 4.320 0.000 0.000 0.215 105 A C 2.172 179.895 177.584 0.233 0.000 1.191 105 A CA 1.782 53.905 52.037 0.144 0.000 0.613 105 A CB -0.785 18.285 19.000 0.117 0.000 0.829 105 A HN 0.306 nan 8.150 nan 0.000 0.442 106 S N -0.680 115.097 115.700 0.128 0.000 2.383 106 S HA -0.213 4.257 4.470 0.000 0.000 0.229 106 S C 2.179 176.939 174.600 0.266 0.000 1.030 106 S CA 1.654 59.952 58.200 0.164 0.000 1.002 106 S CB -0.368 62.798 63.200 -0.057 0.000 0.829 106 S HN 0.583 nan 8.310 nan 0.000 0.467 107 R N -0.218 120.446 120.500 0.274 0.000 2.096 107 R HA -0.035 4.305 4.340 0.000 0.000 0.235 107 R C 2.377 178.708 176.300 0.052 0.000 1.127 107 R CA 1.765 57.989 56.100 0.208 0.000 0.968 107 R CB -0.706 29.696 30.300 0.170 0.000 0.861 107 R HN 0.400 nan 8.270 nan 0.000 0.440 108 T N 0.110 114.643 114.554 -0.034 0.000 2.833 108 T HA -0.087 4.263 4.350 0.000 0.000 0.269 108 T C 0.325 174.750 174.700 -0.459 0.000 1.054 108 T CA 1.085 63.002 62.100 -0.303 0.000 1.135 108 T CB -0.033 68.536 68.868 -0.498 0.000 0.869 108 T HN 0.063 nan 8.240 nan 0.000 0.466 109 F N 1.627 121.597 119.950 0.034 0.000 2.438 109 F HA 0.316 4.843 4.527 0.000 0.000 0.315 109 F C -1.524 174.300 175.800 0.041 0.000 1.258 109 F CA -2.640 55.376 58.000 0.027 0.000 1.180 109 F CB 1.003 40.012 39.000 0.014 0.000 1.412 109 F HN -0.052 nan 8.300 nan 0.000 0.544 110 P HA -0.299 nan 4.420 nan 0.000 0.219 110 P C 1.105 178.476 177.300 0.119 0.000 1.153 110 P CA 1.854 65.025 63.100 0.118 0.000 0.865 110 P CB 0.158 31.892 31.700 0.057 0.000 0.788 111 N N -0.298 118.472 118.700 0.118 0.000 2.416 111 N HA -0.035 4.705 4.740 0.000 0.000 0.177 111 N C 0.961 176.514 175.510 0.072 0.000 1.036 111 N CA 0.354 53.455 53.050 0.084 0.000 0.901 111 N CB -0.740 37.789 38.487 0.071 0.000 0.976 111 N HN 0.228 nan 8.380 nan 0.000 0.444 112 L N 0.563 121.844 121.223 0.096 0.000 2.454 112 L HA 0.400 4.740 4.340 0.000 0.000 0.256 112 L C 0.479 177.366 176.870 0.029 0.000 1.136 112 L CA -0.693 54.165 54.840 0.030 0.000 0.804 112 L CB 0.614 42.658 42.059 -0.025 0.000 1.181 112 L HN -0.075 nan 8.230 nan 0.000 0.469 113 R N 0.073 120.555 120.500 -0.030 0.000 2.621 113 R HA 0.467 4.807 4.340 0.000 0.000 0.292 113 R C -1.220 175.042 176.300 -0.062 0.000 0.969 113 R CA -0.890 55.191 56.100 -0.032 0.000 0.887 113 R CB 2.288 32.558 30.300 -0.050 0.000 1.180 113 R HN 0.266 nan 8.270 nan 0.000 0.450 114 V N 4.463 124.343 119.914 -0.058 0.000 2.585 114 V HA -0.057 4.063 4.120 0.000 0.000 0.296 114 V C 1.086 177.169 176.094 -0.019 0.000 1.035 114 V CA 0.277 62.540 62.300 -0.061 0.000 1.084 114 V CB 0.976 32.741 31.823 -0.096 0.000 0.953 114 V HN 0.671 nan 8.190 nan 0.000 0.483 115 L N 3.718 124.938 121.223 -0.006 0.000 2.445 115 L HA 0.433 4.773 4.340 0.000 0.000 0.207 115 L C 0.568 177.494 176.870 0.092 0.000 1.053 115 L CA 1.355 56.233 54.840 0.064 0.000 0.841 115 L CB 0.428 42.506 42.059 0.031 0.000 1.074 115 L HN 0.835 nan 8.230 nan 0.000 0.479 116 N N -1.062 117.666 118.700 0.047 0.000 3.413 116 N HA 0.229 4.969 4.740 0.000 0.000 0.273 116 N C -1.539 173.978 175.510 0.012 0.000 1.458 116 N CA 0.495 53.574 53.050 0.049 0.000 0.860 116 N CB 1.457 40.001 38.487 0.094 0.000 1.556 116 N HN 0.152 nan 8.380 nan 0.000 0.475 117 S N -0.555 115.158 115.700 0.022 0.000 2.587 117 S HA 0.779 5.249 4.470 0.000 0.000 0.269 117 S C -1.883 172.736 174.600 0.032 0.000 1.154 117 S CA -0.756 57.400 58.200 -0.074 0.000 0.824 117 S CB 1.655 64.784 63.200 -0.117 0.000 1.118 117 S HN 0.662 nan 8.310 nan 0.000 0.462 118 Y N -1.337 118.982 120.300 0.031 0.000 2.609 118 Y HA 0.837 5.387 4.550 0.000 0.000 0.336 118 Y C -0.304 175.618 175.900 0.037 0.000 1.129 118 Y CA -0.896 57.220 58.100 0.027 0.000 1.040 118 Y CB 0.923 39.337 38.460 -0.076 0.000 1.310 118 Y HN 0.883 nan 8.280 nan 0.000 0.460 119 S N 0.471 116.256 115.700 0.141 0.000 2.584 119 S HA 0.515 4.985 4.470 0.000 0.000 0.273 119 S C 0.014 174.582 174.600 -0.053 0.000 1.311 119 S CA 0.068 58.178 58.200 -0.150 0.000 1.034 119 S CB 0.778 63.900 63.200 -0.130 0.000 0.939 119 S HN 1.466 nan 8.310 nan 0.000 0.513 120 V N 1.103 120.985 119.914 -0.053 0.000 2.925 120 V HA 0.735 4.855 4.120 0.000 0.000 0.361 120 V C 0.683 177.092 176.094 0.524 0.000 1.361 120 V CA 0.206 62.565 62.300 0.097 0.000 1.184 120 V CB -0.829 31.036 31.823 0.069 0.000 1.245 120 V HN 1.469 nan 8.190 nan 0.000 0.575 121 G N 0.781 109.838 108.800 0.429 0.000 2.549 121 G HA2 0.224 4.184 3.960 0.000 0.000 0.404 121 G HA3 0.224 4.184 3.960 0.000 0.000 0.404 121 G C -0.861 174.327 174.900 0.480 0.000 1.292 121 G CA 0.033 45.421 45.100 0.480 0.000 0.935 121 G HN 1.628 nan 8.290 nan 0.000 0.512 122 Q N -1.044 119.050 119.800 0.490 0.000 2.721 122 Q HA 0.603 4.943 4.340 0.000 0.000 0.282 122 Q C -1.035 175.193 176.000 0.380 0.000 0.932 122 Q CA -0.272 55.774 55.803 0.404 0.000 0.816 122 Q CB 1.523 30.358 28.738 0.161 0.000 1.506 122 Q HN 0.861 nan 8.270 nan 0.000 0.399 123 D N 0.428 121.000 120.400 0.286 0.000 2.607 123 D HA 0.381 5.021 4.640 0.000 0.000 0.253 123 D C 1.037 177.400 176.300 0.105 0.000 1.171 123 D CA 0.003 54.142 54.000 0.233 0.000 1.084 123 D CB -0.338 40.634 40.800 0.287 0.000 1.203 123 D HN 0.653 nan 8.370 nan 0.000 0.629 124 G N -1.413 107.437 108.800 0.083 0.000 2.484 124 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 124 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 124 G C 1.107 176.016 174.900 0.015 0.000 1.130 124 G CA 0.740 45.869 45.100 0.049 0.000 0.784 124 G HN 0.590 nan 8.290 nan 0.000 0.543 125 R N -0.614 119.878 120.500 -0.013 0.000 2.549 125 R HA 0.313 4.653 4.340 0.000 0.000 0.344 125 R C 0.120 176.350 176.300 -0.116 0.000 0.979 125 R CA -0.326 55.746 56.100 -0.046 0.000 1.140 125 R CB -0.003 30.279 30.300 -0.030 0.000 1.377 125 R HN 0.449 nan 8.270 nan 0.000 0.541 126 Q N 0.508 120.188 119.800 -0.200 0.000 2.522 126 Q HA 0.448 4.788 4.340 0.000 0.000 0.285 126 Q C -1.763 173.973 176.000 -0.440 0.000 0.982 126 Q CA -1.205 54.383 55.803 -0.360 0.000 0.805 126 Q CB 1.766 30.173 28.738 -0.551 0.000 1.457 126 Q HN -0.008 nan 8.270 nan 0.000 0.394 127 K N 0.843 121.014 120.400 -0.381 0.000 2.259 127 K HA 0.541 4.861 4.320 0.000 0.000 0.249 127 K C -1.266 175.172 176.600 -0.271 0.000 0.942 127 K CA -0.667 55.495 56.287 -0.209 0.000 0.816 127 K CB 1.885 34.391 32.500 0.010 0.000 1.155 127 K HN 0.451 nan 8.250 nan 0.000 0.428 128 W N 1.524 122.817 121.300 -0.012 0.000 2.632 128 W HA 0.303 4.963 4.660 -0.000 0.000 0.328 128 W C -0.207 176.141 176.519 -0.285 0.000 1.044 128 W CA -0.416 56.876 57.345 -0.089 0.000 1.225 128 W CB 1.673 31.068 29.460 -0.109 0.000 1.396 128 W HN 0.641 nan 8.180 nan 0.000 0.499 129 H N 0.349 119.431 119.070 0.020 0.000 2.851 129 H HA 0.266 4.822 4.556 0.000 0.000 0.372 129 H C -1.005 174.155 175.328 -0.280 0.000 1.158 129 H CA -0.656 55.310 56.048 -0.135 0.000 1.159 129 H CB 2.434 32.120 29.762 -0.127 0.000 1.757 129 H HN 0.222 nan 8.280 nan 0.000 0.546 130 E N 1.535 121.469 120.200 -0.444 0.000 2.151 130 E HA 0.444 4.794 4.350 0.000 0.000 0.275 130 E C -0.987 175.283 176.600 -0.551 0.000 0.936 130 E CA -0.714 55.359 56.400 -0.545 0.000 0.777 130 E CB 1.675 30.951 29.700 -0.707 0.000 1.108 130 E HN 0.198 nan 8.360 nan 0.000 0.401 131 V N 5.136 124.882 119.914 -0.281 0.000 2.483 131 V HA 0.379 4.499 4.120 0.000 0.000 0.295 131 V C -0.010 176.002 176.094 -0.137 0.000 1.035 131 V CA -0.689 61.497 62.300 -0.190 0.000 0.896 131 V CB 1.403 33.159 31.823 -0.112 0.000 0.986 131 V HN 0.608 nan 8.190 nan 0.000 0.447 132 I N 5.763 126.285 120.570 -0.079 0.000 2.315 132 I HA 0.431 4.601 4.170 0.000 0.000 0.291 132 I C -0.682 175.397 176.117 -0.063 0.000 1.006 132 I CA -0.180 61.107 61.300 -0.022 0.000 1.265 132 I CB 1.156 39.204 38.000 0.080 0.000 1.387 132 I HN 0.376 nan 8.210 nan 0.000 0.475 133 L N 7.141 128.290 121.223 -0.124 0.000 2.303 133 L HA 0.620 4.960 4.340 0.000 0.000 0.266 133 L C -0.465 176.311 176.870 -0.156 0.000 1.011 133 L CA -0.614 54.133 54.840 -0.154 0.000 0.818 133 L CB 1.754 43.669 42.059 -0.241 0.000 1.326 133 L HN 0.324 nan 8.230 nan 0.000 0.435 134 I N 0.355 120.836 120.570 -0.150 0.000 2.647 134 I HA 0.263 4.433 4.170 0.000 0.000 0.295 134 I C -0.932 175.108 176.117 -0.129 0.000 1.078 134 I CA -0.449 60.756 61.300 -0.159 0.000 1.048 134 I CB 1.957 39.834 38.000 -0.204 0.000 1.239 134 I HN 0.556 nan 8.210 nan 0.000 0.421 135 D N 7.880 128.214 120.400 -0.109 0.000 2.411 135 D HA 0.240 4.880 4.640 0.000 0.000 0.225 135 D C -1.590 174.681 176.300 -0.048 0.000 1.156 135 D CA -1.940 52.030 54.000 -0.050 0.000 0.874 135 D CB 1.562 42.362 40.800 -0.001 0.000 1.034 135 D HN 0.220 nan 8.370 nan 0.000 0.502 136 P HA -0.041 nan 4.420 nan 0.000 0.234 136 P C 0.306 177.588 177.300 -0.031 0.000 1.167 136 P CA 0.444 63.502 63.100 -0.070 0.000 0.763 136 P CB 0.555 32.214 31.700 -0.069 0.000 0.835 137 N N -1.482 117.218 118.700 -0.001 0.000 2.205 137 N HA -0.009 4.731 4.740 0.000 0.000 0.201 137 N C 0.317 175.836 175.510 0.015 0.000 1.128 137 N CA -0.004 53.047 53.050 0.002 0.000 0.867 137 N CB -0.046 38.439 38.487 -0.003 0.000 0.996 137 N HN 0.276 nan 8.380 nan 0.000 0.503 138 H N 3.373 122.413 119.070 -0.050 0.000 2.562 138 H HA 0.159 4.715 4.556 0.000 0.000 0.314 138 H C -1.501 173.797 175.328 -0.050 0.000 1.079 138 H CA -1.586 54.434 56.048 -0.046 0.000 1.349 138 H CB 1.818 31.549 29.762 -0.052 0.000 1.432 138 H HN -0.045 nan 8.280 nan 0.000 0.479 139 P HA -0.171 nan 4.420 nan 0.000 0.218 139 P C 1.099 178.502 177.300 0.172 0.000 1.146 139 P CA 1.470 64.627 63.100 0.095 0.000 0.813 139 P CB 0.139 31.839 31.700 0.001 0.000 0.778 140 A N -0.225 122.832 122.820 0.395 0.000 1.978 140 A HA -0.148 4.172 4.320 0.000 0.000 0.220 140 A C 2.303 179.873 177.584 -0.024 0.000 1.170 140 A CA 1.443 53.527 52.037 0.078 0.000 0.636 140 A CB -1.358 17.527 19.000 -0.191 0.000 0.810 140 A HN 0.199 nan 8.150 nan 0.000 0.448 141 I N -1.389 119.168 120.570 -0.021 0.000 2.731 141 I HA -0.155 4.015 4.170 0.000 0.000 0.260 141 I C 2.512 178.595 176.117 -0.057 0.000 1.138 141 I CA 0.603 61.857 61.300 -0.078 0.000 1.461 141 I CB -0.269 37.663 38.000 -0.113 0.000 1.128 141 I HN 0.338 nan 8.210 nan 0.000 0.438 142 Q N 0.841 120.631 119.800 -0.016 0.000 2.234 142 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 142 Q C 0.927 176.919 176.000 -0.013 0.000 0.980 142 Q CA 1.017 56.808 55.803 -0.020 0.000 0.869 142 Q CB -0.093 28.642 28.738 -0.004 0.000 0.912 142 Q HN 0.496 nan 8.270 nan 0.000 0.436 143 N N 0.635 119.331 118.700 -0.006 0.000 2.235 143 N HA -0.004 4.736 4.740 0.000 0.000 0.209 143 N C -0.664 174.840 175.510 -0.010 0.000 1.122 143 N CA 0.237 53.286 53.050 -0.003 0.000 0.845 143 N CB 0.507 38.996 38.487 0.004 0.000 1.004 143 N HN 0.134 nan 8.380 nan 0.000 0.499 144 D N 1.119 121.504 120.400 -0.024 0.000 2.373 144 D HA 0.091 4.731 4.640 0.000 0.000 0.227 144 D C 0.215 176.512 176.300 -0.005 0.000 1.091 144 D CA -0.287 53.698 54.000 -0.026 0.000 0.840 144 D CB 1.120 41.886 40.800 -0.056 0.000 1.060 144 D HN -0.096 nan 8.370 nan 0.000 0.502 145 D N 2.231 122.640 120.400 0.016 0.000 2.309 145 D HA -0.118 4.522 4.640 0.000 0.000 0.212 145 D C 0.501 176.851 176.300 0.083 0.000 0.968 145 D CA 0.808 54.835 54.000 0.044 0.000 0.882 145 D CB 0.434 41.255 40.800 0.036 0.000 0.918 145 D HN 0.513 nan 8.370 nan 0.000 0.503 146 D N -0.618 119.824 120.400 0.070 0.000 2.349 146 D HA 0.118 4.758 4.640 0.000 0.000 0.214 146 D C 1.720 178.129 176.300 0.181 0.000 1.063 146 D CA 0.115 54.189 54.000 0.124 0.000 0.847 146 D CB 0.924 41.767 40.800 0.072 0.000 0.933 146 D HN 0.267 nan 8.370 nan 0.000 0.513 147 L N -0.301 120.943 121.223 0.036 0.000 3.154 147 L HA -0.005 4.335 4.340 0.000 0.000 0.280 147 L C 1.894 178.483 176.870 -0.468 0.000 1.134 147 L CA 0.180 54.881 54.840 -0.231 0.000 1.037 147 L CB 0.220 42.150 42.059 -0.215 0.000 1.571 147 L HN -0.159 nan 8.230 nan 0.000 0.576 148 S N 0.792 116.383 115.700 -0.182 0.000 2.520 148 S HA -0.189 4.281 4.470 0.000 0.000 0.249 148 S C 1.662 176.196 174.600 -0.111 0.000 0.983 148 S CA 0.895 59.008 58.200 -0.144 0.000 0.958 148 S CB -0.724 62.455 63.200 -0.034 0.000 0.750 148 S HN 0.673 nan 8.310 nan 0.000 0.527 149 W N 0.886 122.182 121.300 -0.007 0.000 2.402 149 W HA 0.157 4.817 4.660 0.000 0.000 0.286 149 W C 1.622 178.139 176.519 -0.003 0.000 1.221 149 W CA 0.069 57.411 57.345 -0.004 0.000 1.257 149 W CB -0.827 28.629 29.460 -0.006 0.000 1.120 149 W HN 0.352 nan 8.180 nan 0.000 0.551 150 I N 1.139 121.173 120.570 -0.893 0.000 3.334 150 I HA -0.152 4.018 4.170 0.000 0.000 0.282 150 I C 1.479 177.408 176.117 -0.313 0.000 1.313 150 I CA 0.666 61.474 61.300 -0.820 0.000 1.396 150 I CB -0.088 37.105 38.000 -1.346 0.000 1.054 150 I HN -0.057 nan 8.210 nan 0.000 0.495 151 C N 1.042 120.220 119.300 -0.203 0.000 2.533 151 C HA 0.314 4.774 4.460 0.000 0.000 0.272 151 C C 1.686 176.660 174.990 -0.027 0.000 1.371 151 C CA -0.119 58.839 59.018 -0.101 0.000 1.758 151 C CB -1.302 26.389 27.740 -0.081 0.000 1.972 151 C HN 0.551 nan 8.230 nan 0.000 0.522 152 A N 1.472 124.302 122.820 0.016 0.000 2.555 152 A HA 0.058 4.378 4.320 0.000 0.000 0.233 152 A C 0.933 178.542 177.584 0.042 0.000 1.060 152 A CA 0.390 52.455 52.037 0.047 0.000 0.759 152 A CB 0.128 19.182 19.000 0.089 0.000 0.995 152 A HN 0.483 nan 8.150 nan 0.000 0.506 153 D N 0.716 121.138 120.400 0.037 0.000 2.149 153 D HA -0.150 4.490 4.640 0.000 0.000 0.198 153 D C 1.172 177.500 176.300 0.045 0.000 0.990 153 D CA 2.053 56.074 54.000 0.034 0.000 0.839 153 D CB -0.178 40.638 40.800 0.027 0.000 0.948 153 D HN 0.812 nan 8.370 nan 0.000 0.460 154 D N -0.545 119.888 120.400 0.055 0.000 2.363 154 D HA -0.080 4.560 4.640 0.000 0.000 0.226 154 D C 1.132 177.480 176.300 0.081 0.000 1.020 154 D CA 0.337 54.373 54.000 0.061 0.000 0.892 154 D CB -0.150 40.684 40.800 0.056 0.000 0.900 154 D HN 0.056 nan 8.370 nan 0.000 0.531 155 Q N 0.040 119.894 119.800 0.090 0.000 2.247 155 Q HA 0.317 4.657 4.340 0.000 0.000 0.204 155 Q C 0.165 176.215 176.000 0.083 0.000 0.872 155 Q CA -0.106 55.764 55.803 0.112 0.000 0.951 155 Q CB 0.762 29.585 28.738 0.140 0.000 1.099 155 Q HN 0.408 nan 8.270 nan 0.000 0.501 156 A N 1.838 124.701 122.820 0.073 0.000 2.524 156 A HA 0.105 4.425 4.320 0.000 0.000 0.250 156 A C 0.160 177.814 177.584 0.116 0.000 1.078 156 A CA 0.032 52.116 52.037 0.077 0.000 0.761 156 A CB 0.064 19.102 19.000 0.062 0.000 1.012 156 A HN 0.395 nan 8.150 nan 0.000 0.500 157 D N 0.788 121.285 120.400 0.162 0.000 2.837 157 D HA -0.230 4.410 4.640 0.000 0.000 0.230 157 D C 1.362 177.788 176.300 0.210 0.000 1.152 157 D CA 1.300 55.485 54.000 0.308 0.000 0.736 157 D CB -0.860 40.151 40.800 0.352 0.000 1.084 157 D HN 0.959 nan 8.370 nan 0.000 0.429 158 R N -0.275 120.285 120.500 0.101 0.000 2.117 158 R HA -0.140 4.200 4.340 0.000 0.000 0.243 158 R C 2.009 178.303 176.300 -0.011 0.000 1.143 158 R CA 1.566 57.704 56.100 0.063 0.000 0.968 158 R CB -0.708 29.641 30.300 0.082 0.000 0.863 158 R HN 0.284 nan 8.270 nan 0.000 0.444 159 V N 1.154 120.982 119.914 -0.143 0.000 2.358 159 V HA -0.177 3.943 4.120 0.000 0.000 0.246 159 V C 1.672 177.587 176.094 -0.298 0.000 1.047 159 V CA 1.552 63.676 62.300 -0.293 0.000 1.035 159 V CB -0.443 31.072 31.823 -0.514 0.000 0.658 159 V HN 0.350 nan 8.190 nan 0.000 0.452 160 F N 0.269 120.227 119.950 0.014 0.000 2.641 160 F HA 0.088 4.615 4.527 0.000 0.000 0.298 160 F C 2.197 178.001 175.800 0.008 0.000 1.146 160 F CA 0.703 58.708 58.000 0.008 0.000 1.464 160 F CB -0.148 38.856 39.000 0.008 0.000 1.101 160 F HN 0.083 nan 8.300 nan 0.000 0.585 161 R N -0.286 120.287 120.500 0.122 0.000 2.543 161 R HA 0.263 4.603 4.340 0.000 0.000 0.323 161 R C 1.196 177.520 176.300 0.040 0.000 1.002 161 R CA 0.399 56.550 56.100 0.085 0.000 1.106 161 R CB 0.604 30.954 30.300 0.085 0.000 1.280 161 R HN 0.210 nan 8.270 nan 0.000 0.549 162 G N 1.630 110.438 108.800 0.014 0.000 2.198 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 162 G C 0.524 175.423 174.900 -0.002 0.000 1.025 162 G CA 0.047 45.145 45.100 -0.004 0.000 0.769 162 G HN 0.310 nan 8.290 nan 0.000 0.507 163 L N -0.009 121.217 121.223 0.005 0.000 2.591 163 L HA 0.156 4.496 4.340 0.000 0.000 0.228 163 L C 1.639 178.516 176.870 0.011 0.000 1.133 163 L CA 0.325 55.172 54.840 0.013 0.000 0.880 163 L CB -0.156 41.926 42.059 0.038 0.000 1.033 163 L HN 0.247 nan 8.230 nan 0.000 0.450 164 T N -0.169 114.382 114.554 -0.004 0.000 2.868 164 T HA 0.211 4.561 4.350 0.000 0.000 0.292 164 T C 1.401 176.097 174.700 -0.007 0.000 1.028 164 T CA 0.397 62.495 62.100 -0.003 0.000 1.059 164 T CB 1.831 70.676 68.868 -0.038 0.000 0.991 164 T HN 0.341 nan 8.240 nan 0.000 0.531 165 G N 1.086 109.887 108.800 0.002 0.000 2.446 165 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 165 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 165 G C 1.743 176.639 174.900 -0.007 0.000 1.168 165 G CA 0.861 45.959 45.100 -0.003 0.000 0.771 165 G HN 0.801 nan 8.290 nan 0.000 0.551 166 A N 0.699 123.511 122.820 -0.012 0.000 1.969 166 A HA 0.197 4.517 4.320 0.000 0.000 0.218 166 A C 2.653 180.221 177.584 -0.027 0.000 1.169 166 A CA 1.968 53.993 52.037 -0.021 0.000 0.635 166 A CB -0.846 18.129 19.000 -0.041 0.000 0.810 166 A HN 0.519 nan 8.150 nan 0.000 0.445 167 G N -0.667 108.114 108.800 -0.032 0.000 2.408 167 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 167 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 167 G C 1.778 176.668 174.900 -0.017 0.000 1.150 167 G CA 0.794 45.876 45.100 -0.029 0.000 0.776 167 G HN 0.549 nan 8.290 nan 0.000 0.542 168 R N -0.148 120.343 120.500 -0.015 0.000 2.093 168 R HA 0.117 4.457 4.340 0.000 0.000 0.224 168 R C 2.811 179.105 176.300 -0.010 0.000 1.101 168 R CA 0.646 56.739 56.100 -0.013 0.000 0.979 168 R CB -0.133 30.157 30.300 -0.017 0.000 0.877 168 R HN 0.260 nan 8.270 nan 0.000 0.441 169 R N 0.132 120.627 120.500 -0.009 0.000 2.075 169 R HA -0.073 4.267 4.340 0.000 0.000 0.232 169 R C 1.947 178.245 176.300 -0.004 0.000 1.126 169 R CA 1.497 57.595 56.100 -0.004 0.000 0.963 169 R CB -0.453 29.848 30.300 0.000 0.000 0.858 169 R HN 0.159 nan 8.270 nan 0.000 0.435 170 N N 1.245 119.941 118.700 -0.007 0.000 2.364 170 N HA -0.140 4.600 4.740 0.000 0.000 0.183 170 N C 1.234 176.741 175.510 -0.005 0.000 1.022 170 N CA 1.050 54.096 53.050 -0.007 0.000 0.883 170 N CB 0.105 38.584 38.487 -0.014 0.000 0.965 170 N HN 0.082 nan 8.380 nan 0.000 0.438 171 R N -0.750 119.746 120.500 -0.005 0.000 2.319 171 R HA 0.145 4.485 4.340 0.000 0.000 0.204 171 R C 0.624 176.922 176.300 -0.002 0.000 0.954 171 R CA 0.544 56.642 56.100 -0.003 0.000 1.066 171 R CB -0.090 30.208 30.300 -0.003 0.000 0.991 171 R HN 0.293 nan 8.270 nan 0.000 0.486 172 G N 1.340 110.139 108.800 -0.002 0.000 2.221 172 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 172 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 172 G C 0.408 175.306 174.900 -0.003 0.000 1.041 172 G CA -0.053 45.046 45.100 -0.002 0.000 0.807 172 G HN 0.339 nan 8.290 nan 0.000 0.502 173 L N 0.000 121.220 121.223 -0.005 0.000 2.607 173 L HA 0.142 4.482 4.340 0.000 0.000 0.228 173 L C 2.536 179.401 176.870 -0.009 0.000 1.123 173 L CA 0.640 55.475 54.840 -0.008 0.000 0.890 173 L CB 0.058 42.110 42.059 -0.011 0.000 1.103 173 L HN 0.281 nan 8.230 nan 0.000 0.468 174 S N 0.357 116.052 115.700 -0.007 0.000 2.353 174 S HA -0.084 4.386 4.470 0.000 0.000 0.222 174 S C 1.315 175.911 174.600 -0.007 0.000 1.035 174 S CA 1.086 59.282 58.200 -0.007 0.000 1.025 174 S CB -0.401 62.797 63.200 -0.003 0.000 0.902 174 S HN 0.526 nan 8.310 nan 0.000 0.440 175 G N 0.767 109.564 108.800 -0.005 0.000 2.406 175 G HA2 0.254 4.214 3.960 0.000 0.000 0.251 175 G HA3 0.254 4.214 3.960 0.000 0.000 0.251 175 G C 0.259 175.155 174.900 -0.007 0.000 1.271 175 G CA -0.421 44.676 45.100 -0.005 0.000 0.859 175 G HN 0.347 nan 8.290 nan 0.000 0.540 176 K N 1.821 122.216 120.400 -0.007 0.000 2.367 176 K HA 0.143 4.463 4.320 0.000 0.000 0.194 176 K C 1.572 178.168 176.600 -0.007 0.000 1.027 176 K CA 0.407 56.689 56.287 -0.008 0.000 1.075 176 K CB 0.913 33.407 32.500 -0.010 0.000 0.845 176 K HN 0.530 nan 8.250 nan 0.000 0.529 177 G N 1.189 109.986 108.800 -0.005 0.000 3.341 177 G HA2 0.094 4.054 3.960 0.000 0.000 0.177 177 G HA3 0.094 4.054 3.960 0.000 0.000 0.177 177 G C -0.944 173.954 174.900 -0.003 0.000 1.236 177 G CA -0.472 44.625 45.100 -0.004 0.000 0.888 177 G HN -0.046 nan 8.290 nan 0.000 0.644 178 K N 0.615 121.014 120.400 -0.002 0.000 2.524 178 K HA 0.298 4.618 4.320 0.000 0.000 0.279 178 K C 1.099 177.699 176.600 -0.001 0.000 0.993 178 K CA 1.282 57.569 56.287 -0.001 0.000 1.030 178 K CB 0.030 32.529 32.500 -0.001 0.000 0.891 178 K HN 1.181 nan 8.250 nan 0.000 0.488 179 G N 1.892 110.691 108.800 -0.001 0.000 2.234 179 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 179 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 179 G C 0.365 175.265 174.900 -0.001 0.000 0.997 179 G CA 0.431 45.531 45.100 -0.000 0.000 0.623 179 G HN 0.778 nan 8.290 nan 0.000 0.514 180 S N 0.222 115.921 115.700 -0.002 0.000 2.573 180 S HA 0.468 4.938 4.470 0.000 0.000 0.244 180 S C 1.200 175.799 174.600 -0.002 0.000 0.984 180 S CA 0.797 58.996 58.200 -0.002 0.000 1.001 180 S CB 0.720 63.918 63.200 -0.004 0.000 0.788 180 S HN 0.343 nan 8.310 nan 0.000 0.456 181 E N 2.629 122.828 120.200 -0.002 0.000 2.110 181 E HA -0.047 4.303 4.350 0.000 0.000 0.193 181 E C 1.298 177.897 176.600 -0.001 0.000 0.988 181 E CA 1.141 57.540 56.400 -0.002 0.000 0.804 181 E CB -0.085 29.614 29.700 -0.001 0.000 0.745 181 E HN 0.631 nan 8.360 nan 0.000 0.458 182 K N -0.117 120.282 120.400 -0.001 0.000 2.440 182 K HA 0.160 4.480 4.320 0.000 0.000 0.206 182 K C 1.036 177.636 176.600 -0.000 0.000 1.025 182 K CA 0.675 56.962 56.287 -0.000 0.000 1.135 182 K CB 0.883 33.383 32.500 -0.000 0.000 0.856 182 K HN 0.186 nan 8.250 nan 0.000 0.502 183 T N -2.265 112.288 114.554 -0.001 0.000 3.114 183 T HA 0.077 4.427 4.350 0.000 0.000 0.240 183 T C 0.948 175.647 174.700 -0.002 0.000 0.983 183 T CA -0.296 61.803 62.100 -0.001 0.000 1.151 183 T CB 0.076 68.943 68.868 -0.002 0.000 0.974 183 T HN 0.013 nan 8.240 nan 0.000 0.442 184 R N 2.864 123.362 120.500 -0.003 0.000 2.441 184 R HA 0.331 4.671 4.340 0.000 0.000 0.284 184 R C -1.576 174.722 176.300 -0.003 0.000 1.070 184 R CA -1.684 54.413 56.100 -0.004 0.000 1.047 184 R CB 0.957 31.253 30.300 -0.006 0.000 1.016 184 R HN 0.174 nan 8.270 nan 0.000 0.477 185 P HA -0.011 nan 4.420 nan 0.000 0.227 185 P C -0.534 176.765 177.300 -0.002 0.000 1.161 185 P CA 0.598 63.696 63.100 -0.004 0.000 0.788 185 P CB 0.449 32.147 31.700 -0.003 0.000 0.822 186 S N -2.110 113.590 115.700 -0.000 0.000 2.570 186 S HA 0.350 4.820 4.470 0.000 0.000 0.270 186 S C 0.574 175.176 174.600 0.002 0.000 1.149 186 S CA -0.825 57.376 58.200 0.002 0.000 0.837 186 S CB 0.782 63.985 63.200 0.004 0.000 1.124 186 S HN -0.140 nan 8.310 nan 0.000 0.465 187 L N 1.028 122.253 121.223 0.003 0.000 2.093 187 L HA 0.095 4.435 4.340 0.000 0.000 0.208 187 L C 2.952 179.825 176.870 0.004 0.000 1.085 187 L CA 1.246 56.088 54.840 0.003 0.000 0.755 187 L CB -0.379 41.682 42.059 0.004 0.000 0.904 187 L HN 0.828 nan 8.230 nan 0.000 0.435 188 R N 0.202 120.705 120.500 0.005 0.000 2.075 188 R HA -0.157 4.183 4.340 0.000 0.000 0.232 188 R C 2.571 178.873 176.300 0.004 0.000 1.126 188 R CA 1.636 57.739 56.100 0.006 0.000 0.963 188 R CB -0.138 30.167 30.300 0.008 0.000 0.858 188 R HN 0.432 nan 8.270 nan 0.000 0.435 189 S N 0.188 115.890 115.700 0.004 0.000 2.442 189 S HA -0.049 4.421 4.470 0.000 0.000 0.236 189 S C 1.126 175.727 174.600 0.002 0.000 1.007 189 S CA 0.918 59.120 58.200 0.003 0.000 0.965 189 S CB -0.146 63.056 63.200 0.002 0.000 0.773 189 S HN 0.341 nan 8.310 nan 0.000 0.504 190 N N 1.482 120.184 118.700 0.002 0.000 2.322 190 N HA 0.210 4.950 4.740 0.000 0.000 0.216 190 N C 0.988 176.499 175.510 0.001 0.000 1.144 190 N CA 0.646 53.697 53.050 0.001 0.000 0.830 190 N CB 0.321 38.809 38.487 0.001 0.000 1.034 190 N HN 0.677 nan 8.380 nan 0.000 0.484 191 G N 0.750 109.551 108.800 0.002 0.000 2.198 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 191 G C 0.770 175.671 174.900 0.002 0.000 1.025 191 G CA 0.469 45.570 45.100 0.002 0.000 0.769 191 G HN 0.636 nan 8.290 nan 0.000 0.507 192 G N -0.813 107.988 108.800 0.002 0.000 2.338 192 G HA2 -0.265 3.695 3.960 0.000 0.000 0.296 192 G HA3 -0.265 3.695 3.960 0.000 0.000 0.296 192 G C 0.594 175.495 174.900 0.002 0.000 1.040 192 G CA 1.146 46.248 45.100 0.003 0.000 1.004 192 G HN 1.045 nan 8.290 nan 0.000 0.509 193 K N -0.614 119.787 120.400 0.001 0.000 2.399 193 K HA 0.545 4.865 4.320 0.000 0.000 0.204 193 K C 1.196 177.797 176.600 0.001 0.000 1.023 193 K CA 0.429 56.717 56.287 0.001 0.000 1.127 193 K CB 0.876 33.376 32.500 0.001 0.000 0.856 193 K HN 0.571 nan 8.250 nan 0.000 0.514 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.001 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486