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 3hta_1_C DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMPR RHDPERRQRI IDAAIRVVGQ KGIAGLSHRT VAAEADVPLG DATA SEQUENCE STTYHFATLD DLMVAALRQA NEGFARVVAA HPALSDPEAD LSGELARVLG DATA SEQUENCE EWLGGDRTGV ELEYELYLAA LRRPALRPVA AEWAEGVGAL LAARTDPTTA DATA SEQUENCE RALVAVLDGI CLQVLLTDTP YDEEYAREVL TRLIPVPAT 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.874 176.870 0.007 0.000 1.165 -6 L CA 0.000 54.848 54.840 0.013 0.000 0.813 -6 L CB 0.000 42.071 42.059 0.019 0.000 0.961 -5 V N 2.461 122.379 119.914 0.005 0.000 2.328 -5 V HA 0.365 4.486 4.120 0.000 0.000 0.278 -5 V C -1.892 174.172 176.094 -0.051 0.000 1.021 -5 V CA -1.306 60.981 62.300 -0.022 0.000 0.838 -5 V CB 1.003 32.823 31.823 -0.005 0.000 0.999 -5 V HN 0.014 nan 8.190 nan 0.000 0.447 -4 P HA 0.073 nan 4.420 nan 0.000 0.266 -4 P C 0.179 177.432 177.300 -0.079 0.000 1.186 -4 P CA 0.044 63.109 63.100 -0.059 0.000 0.767 -4 P CB 0.394 32.059 31.700 -0.058 0.000 0.820 -3 R N 1.581 122.050 120.500 -0.050 0.000 2.643 -3 R HA 0.268 4.608 4.340 0.000 0.000 0.270 -3 R C 1.491 177.753 176.300 -0.062 0.000 1.061 -3 R CA 0.943 57.016 56.100 -0.045 0.000 1.107 -3 R CB -0.266 30.020 30.300 -0.024 0.000 0.999 -3 R HN 0.905 nan 8.270 nan 0.000 0.460 -2 G N 0.718 109.482 108.800 -0.061 0.000 2.225 -2 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 -2 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 -2 G C 1.125 175.970 174.900 -0.091 0.000 0.988 -2 G CA 0.619 45.681 45.100 -0.063 0.000 0.625 -2 G HN 0.560 nan 8.290 nan 0.000 0.527 -1 S N -0.021 115.575 115.700 -0.173 0.000 2.359 -1 S HA -0.105 4.365 4.470 0.000 0.000 0.223 -1 S C 1.686 176.114 174.600 -0.287 0.000 1.039 -1 S CA 1.724 59.731 58.200 -0.320 0.000 1.042 -1 S CB -0.338 62.505 63.200 -0.594 0.000 0.915 -1 S HN 0.747 nan 8.310 nan 0.000 0.439 0 H N -0.411 118.668 119.070 0.015 0.000 3.046 0 H HA 0.463 5.019 4.556 0.000 0.000 0.262 0 H C 0.599 175.942 175.328 0.025 0.000 1.044 0 H CA 0.255 56.315 56.048 0.020 0.000 1.209 0 H CB 0.224 30.001 29.762 0.026 0.000 1.507 0 H HN 0.486 nan 8.280 nan 0.000 0.507 1 M N -0.971 118.688 119.600 0.099 0.000 2.833 1 M HA 0.545 5.025 4.480 0.000 0.000 0.270 1 M C -3.244 173.055 176.300 -0.002 0.000 1.209 1 M CA -1.998 53.345 55.300 0.072 0.000 0.826 1 M CB 2.297 34.976 32.600 0.132 0.000 1.657 1 M HN -0.361 nan 8.290 nan 0.000 0.492 2 P HA 0.244 nan 4.420 nan 0.000 0.268 2 P C -0.179 177.055 177.300 -0.110 0.000 1.208 2 P CA -0.066 62.927 63.100 -0.178 0.000 0.777 2 P CB 0.532 31.962 31.700 -0.450 0.000 0.875 3 R N 1.980 122.428 120.500 -0.087 0.000 2.105 3 R HA -0.180 4.160 4.340 0.000 0.000 0.239 3 R C 2.204 178.500 176.300 -0.006 0.000 1.135 3 R CA 1.589 57.670 56.100 -0.032 0.000 0.967 3 R CB -0.443 29.837 30.300 -0.032 0.000 0.861 3 R HN 0.550 nan 8.270 nan 0.000 0.442 4 R N -0.229 120.231 120.500 -0.066 0.000 2.241 4 R HA -0.105 4.235 4.340 0.000 0.000 0.224 4 R C 0.930 177.316 176.300 0.144 0.000 1.101 4 R CA 1.671 57.773 56.100 0.003 0.000 0.995 4 R CB -0.395 29.857 30.300 -0.081 0.000 0.870 4 R HN 0.515 nan 8.270 nan 0.000 0.463 5 H N 0.519 119.539 119.070 -0.084 0.000 2.592 5 H HA 0.050 4.607 4.556 0.000 0.000 0.265 5 H C -0.072 175.382 175.328 0.210 0.000 0.955 5 H CA -0.306 55.670 56.048 -0.120 0.000 1.175 5 H CB 0.253 29.874 29.762 -0.235 0.000 1.433 5 H HN 0.433 nan 8.280 nan 0.000 0.537 6 D N 1.043 121.610 120.400 0.278 0.000 2.398 6 D HA -0.015 4.626 4.640 0.000 0.000 0.247 6 D C -1.548 174.886 176.300 0.224 0.000 1.227 6 D CA -2.062 52.071 54.000 0.220 0.000 0.980 6 D CB 0.282 41.153 40.800 0.119 0.000 1.106 6 D HN -0.066 nan 8.370 nan 0.000 0.493 7 P HA -0.085 nan 4.420 nan 0.000 0.230 7 P C 0.530 177.855 177.300 0.042 0.000 1.158 7 P CA 0.770 63.927 63.100 0.094 0.000 0.769 7 P CB 0.294 32.045 31.700 0.084 0.000 0.807 8 E N 0.101 120.325 120.200 0.040 0.000 2.230 8 E HA -0.092 4.258 4.350 0.000 0.000 0.192 8 E C 2.093 178.689 176.600 -0.007 0.000 0.987 8 E CA 0.598 57.009 56.400 0.019 0.000 0.841 8 E CB -0.327 29.386 29.700 0.022 0.000 0.783 8 E HN 0.147 nan 8.360 nan 0.000 0.481 9 R N 1.760 122.247 120.500 -0.021 0.000 2.115 9 R HA 0.002 4.342 4.340 0.000 0.000 0.226 9 R C 2.162 178.328 176.300 -0.223 0.000 1.100 9 R CA 1.342 57.402 56.100 -0.067 0.000 0.980 9 R CB -0.306 30.002 30.300 0.013 0.000 0.875 9 R HN 0.025 nan 8.270 nan 0.000 0.445 10 R N -0.281 119.998 120.500 -0.369 0.000 2.081 10 R HA -0.166 4.175 4.340 0.000 0.000 0.235 10 R C 1.982 178.268 176.300 -0.024 0.000 1.131 10 R CA 1.866 57.739 56.100 -0.377 0.000 0.960 10 R CB -0.217 29.950 30.300 -0.221 0.000 0.856 10 R HN 0.226 nan 8.270 nan 0.000 0.436 11 Q N 0.806 120.605 119.800 -0.003 0.000 2.119 11 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 11 Q C 1.972 177.990 176.000 0.031 0.000 0.972 11 Q CA 1.845 57.671 55.803 0.039 0.000 0.847 11 Q CB -0.194 28.563 28.738 0.032 0.000 0.903 11 Q HN 0.341 nan 8.270 nan 0.000 0.433 12 R N -0.486 120.021 120.500 0.012 0.000 2.152 12 R HA -0.051 4.289 4.340 0.000 0.000 0.232 12 R C 1.823 178.138 176.300 0.025 0.000 1.117 12 R CA 1.357 57.466 56.100 0.015 0.000 0.981 12 R CB -0.220 30.086 30.300 0.010 0.000 0.870 12 R HN 0.391 nan 8.270 nan 0.000 0.451 13 I N 0.146 120.744 120.570 0.047 0.000 2.406 13 I HA -0.179 3.991 4.170 0.000 0.000 0.249 13 I C 2.036 178.163 176.117 0.017 0.000 1.122 13 I CA 0.826 62.170 61.300 0.074 0.000 1.431 13 I CB -0.059 38.060 38.000 0.198 0.000 1.087 13 I HN 0.172 nan 8.210 nan 0.000 0.424 14 I N 0.664 121.254 120.570 0.033 0.000 2.252 14 I HA -0.266 3.904 4.170 0.000 0.000 0.245 14 I C 2.028 178.124 176.117 -0.034 0.000 1.102 14 I CA 1.252 62.526 61.300 -0.043 0.000 1.385 14 I CB -0.488 37.526 38.000 0.023 0.000 1.064 14 I HN 0.198 nan 8.210 nan 0.000 0.414 15 D N 1.291 121.690 120.400 -0.002 0.000 2.123 15 D HA -0.171 4.470 4.640 0.000 0.000 0.196 15 D C 2.236 178.529 176.300 -0.011 0.000 0.992 15 D CA 1.658 55.657 54.000 -0.002 0.000 0.833 15 D CB -0.132 40.673 40.800 0.009 0.000 0.954 15 D HN 0.356 nan 8.370 nan 0.000 0.455 16 A N 0.764 123.576 122.820 -0.013 0.000 1.969 16 A HA 0.039 4.360 4.320 0.000 0.000 0.218 16 A C 2.287 179.849 177.584 -0.036 0.000 1.169 16 A CA 1.855 53.882 52.037 -0.016 0.000 0.635 16 A CB -0.514 18.483 19.000 -0.005 0.000 0.810 16 A HN 0.227 nan 8.150 nan 0.000 0.445 17 A N 0.050 122.832 122.820 -0.064 0.000 1.898 17 A HA -0.042 4.279 4.320 0.000 0.000 0.216 17 A C 1.999 179.543 177.584 -0.067 0.000 1.181 17 A CA 1.523 53.503 52.037 -0.095 0.000 0.620 17 A CB -0.436 18.462 19.000 -0.169 0.000 0.819 17 A HN 0.388 nan 8.150 nan 0.000 0.442 18 I N -0.147 120.393 120.570 -0.049 0.000 2.226 18 I HA -0.194 3.976 4.170 0.000 0.000 0.245 18 I C 2.578 178.684 176.117 -0.019 0.000 1.100 18 I CA 1.371 62.655 61.300 -0.027 0.000 1.374 18 I CB -1.202 36.791 38.000 -0.011 0.000 1.057 18 I HN 0.373 nan 8.210 nan 0.000 0.413 19 R N 0.101 120.591 120.500 -0.018 0.000 2.081 19 R HA -0.122 4.219 4.340 0.000 0.000 0.235 19 R C 2.325 178.616 176.300 -0.016 0.000 1.131 19 R CA 1.204 57.296 56.100 -0.013 0.000 0.960 19 R CB -0.491 29.803 30.300 -0.009 0.000 0.856 19 R HN 0.214 nan 8.270 nan 0.000 0.436 20 V N 0.677 120.577 119.914 -0.022 0.000 2.343 20 V HA -0.198 3.922 4.120 0.000 0.000 0.247 20 V C 2.395 178.475 176.094 -0.023 0.000 1.051 20 V CA 1.515 63.801 62.300 -0.023 0.000 1.036 20 V CB -0.283 31.521 31.823 -0.031 0.000 0.654 20 V HN 0.117 nan 8.190 nan 0.000 0.451 21 V N 0.945 120.842 119.914 -0.028 0.000 2.407 21 V HA -0.183 3.938 4.120 0.000 0.000 0.248 21 V C 2.612 178.699 176.094 -0.013 0.000 1.055 21 V CA 2.144 64.430 62.300 -0.022 0.000 1.049 21 V CB -1.387 30.423 31.823 -0.023 0.000 0.662 21 V HN 0.613 nan 8.190 nan 0.000 0.455 22 G N -0.997 107.796 108.800 -0.010 0.000 2.418 22 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 22 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 22 G C 1.521 176.415 174.900 -0.010 0.000 1.158 22 G CA 0.772 45.867 45.100 -0.008 0.000 0.771 22 G HN 0.556 nan 8.290 nan 0.000 0.545 23 Q N -0.576 119.218 119.800 -0.010 0.000 2.250 23 Q HA 0.166 4.507 4.340 0.000 0.000 0.200 23 Q C 1.886 177.880 176.000 -0.009 0.000 0.941 23 Q CA 0.821 56.618 55.803 -0.009 0.000 0.872 23 Q CB 0.251 28.984 28.738 -0.009 0.000 0.965 23 Q HN 0.339 nan 8.270 nan 0.000 0.480 24 K N -0.726 119.667 120.400 -0.011 0.000 2.438 24 K HA 0.260 4.580 4.320 0.000 0.000 0.206 24 K C -0.089 176.503 176.600 -0.012 0.000 1.081 24 K CA 0.245 56.526 56.287 -0.011 0.000 1.053 24 K CB 1.777 34.271 32.500 -0.011 0.000 0.908 24 K HN 0.212 nan 8.250 nan 0.000 0.556 25 G N 1.650 110.443 108.800 -0.013 0.000 2.787 25 G HA2 -0.266 3.694 3.960 0.000 0.000 0.685 25 G HA3 -0.266 3.694 3.960 0.000 0.000 0.685 25 G C 0.370 175.259 174.900 -0.019 0.000 1.437 25 G CA -0.364 44.728 45.100 -0.013 0.000 0.872 25 G HN 0.106 nan 8.290 nan 0.000 0.566 26 I N 1.447 122.005 120.570 -0.021 0.000 2.381 26 I HA -0.105 4.065 4.170 0.000 0.000 0.255 26 I C 2.873 178.973 176.117 -0.028 0.000 1.140 26 I CA 3.138 64.422 61.300 -0.028 0.000 1.404 26 I CB -0.435 37.547 38.000 -0.030 0.000 1.075 26 I HN 1.149 nan 8.210 nan 0.000 0.433 27 A N -0.170 122.637 122.820 -0.022 0.000 1.933 27 A HA -0.018 4.302 4.320 0.000 0.000 0.218 27 A C 2.185 179.760 177.584 -0.015 0.000 1.175 27 A CA 1.424 53.450 52.037 -0.018 0.000 0.628 27 A CB -1.374 17.618 19.000 -0.015 0.000 0.814 27 A HN 0.490 nan 8.150 nan 0.000 0.444 28 G N -1.125 107.665 108.800 -0.016 0.000 3.440 28 G HA2 0.404 4.364 3.960 0.000 0.000 0.263 28 G HA3 0.404 4.364 3.960 0.000 0.000 0.263 28 G C 0.092 174.980 174.900 -0.021 0.000 1.236 28 G CA -0.233 44.859 45.100 -0.014 0.000 0.927 28 G HN 0.311 nan 8.290 nan 0.000 0.530 29 L N 2.339 123.544 121.223 -0.030 0.000 2.265 29 L HA 0.650 4.990 4.340 0.000 0.000 0.289 29 L C -0.236 176.604 176.870 -0.050 0.000 1.033 29 L CA 0.008 54.818 54.840 -0.049 0.000 0.814 29 L CB 0.870 42.890 42.059 -0.065 0.000 1.203 29 L HN 0.224 nan 8.230 nan 0.000 0.423 30 S N 2.650 118.318 115.700 -0.052 0.000 2.656 30 S HA 0.419 4.889 4.470 0.000 0.000 0.273 30 S C 0.805 175.377 174.600 -0.047 0.000 1.168 30 S CA -0.793 57.391 58.200 -0.026 0.000 0.817 30 S CB 1.270 64.493 63.200 0.039 0.000 1.146 30 S HN 0.640 nan 8.310 nan 0.000 0.475 31 H N 0.647 119.728 119.070 0.018 0.000 2.387 31 H HA 0.036 4.592 4.556 0.000 0.000 0.299 31 H C 2.092 177.442 175.328 0.037 0.000 1.090 31 H CA 1.813 57.884 56.048 0.039 0.000 1.332 31 H CB 0.014 29.811 29.762 0.058 0.000 1.386 31 H HN 0.508 nan 8.280 nan 0.000 0.516 32 R N 0.114 120.701 120.500 0.146 0.000 2.073 32 R HA -0.098 4.242 4.340 0.000 0.000 0.234 32 R C 2.581 178.913 176.300 0.053 0.000 1.134 32 R CA 1.969 58.121 56.100 0.088 0.000 0.952 32 R CB -0.299 30.041 30.300 0.066 0.000 0.850 32 R HN 0.409 nan 8.270 nan 0.000 0.433 33 T N -1.774 112.799 114.554 0.032 0.000 2.995 33 T HA 0.006 4.356 4.350 0.000 0.000 0.269 33 T C 1.935 176.638 174.700 0.005 0.000 1.091 33 T CA 0.726 62.833 62.100 0.013 0.000 1.128 33 T CB -0.120 68.748 68.868 0.000 0.000 0.891 33 T HN -0.044 nan 8.240 nan 0.000 0.492 34 V N 1.660 121.572 119.914 -0.003 0.000 2.488 34 V HA 0.117 4.237 4.120 0.000 0.000 0.246 34 V C 3.172 179.282 176.094 0.026 0.000 1.046 34 V CA 1.216 63.508 62.300 -0.014 0.000 1.053 34 V CB -1.175 30.609 31.823 -0.065 0.000 0.679 34 V HN 0.627 nan 8.190 nan 0.000 0.458 35 A N 0.164 123.018 122.820 0.056 0.000 1.969 35 A HA -0.033 4.287 4.320 0.000 0.000 0.218 35 A C 2.384 179.998 177.584 0.050 0.000 1.169 35 A CA 1.888 53.969 52.037 0.074 0.000 0.635 35 A CB -0.571 18.487 19.000 0.096 0.000 0.810 35 A HN 0.528 nan 8.150 nan 0.000 0.445 36 A N -0.257 122.586 122.820 0.038 0.000 1.872 36 A HA -0.081 4.239 4.320 0.000 0.000 0.214 36 A C 1.974 179.571 177.584 0.020 0.000 1.187 36 A CA 1.953 54.007 52.037 0.028 0.000 0.614 36 A CB -0.430 18.583 19.000 0.023 0.000 0.826 36 A HN 0.473 nan 8.150 nan 0.000 0.442 37 E N 0.324 120.532 120.200 0.015 0.000 2.204 37 E HA 0.031 4.381 4.350 0.000 0.000 0.194 37 E C 1.599 178.206 176.600 0.012 0.000 0.989 37 E CA 1.277 57.682 56.400 0.009 0.000 0.824 37 E CB -0.325 29.375 29.700 0.000 0.000 0.756 37 E HN 0.453 nan 8.360 nan 0.000 0.477 38 A N 0.233 123.065 122.820 0.020 0.000 2.275 38 A HA 0.115 4.435 4.320 0.000 0.000 0.212 38 A C 0.435 178.036 177.584 0.028 0.000 1.201 38 A CA 0.658 52.710 52.037 0.025 0.000 0.843 38 A CB -0.238 18.783 19.000 0.035 0.000 0.873 38 A HN 0.270 nan 8.150 nan 0.000 0.492 39 D N -1.115 119.302 120.400 0.028 0.000 2.735 39 D HA -0.132 4.509 4.640 0.000 0.000 0.235 39 D C -0.587 175.733 176.300 0.034 0.000 1.175 39 D CA 0.972 54.988 54.000 0.027 0.000 0.683 39 D CB -1.345 39.467 40.800 0.019 0.000 1.008 39 D HN 0.229 nan 8.370 nan 0.000 0.416 40 V N 0.859 120.801 119.914 0.047 0.000 3.078 40 V HA 0.669 4.789 4.120 0.000 0.000 0.311 40 V C -1.937 174.199 176.094 0.069 0.000 1.138 40 V CA -1.719 60.617 62.300 0.059 0.000 1.007 40 V CB 2.306 34.175 31.823 0.076 0.000 1.045 40 V HN 0.086 nan 8.190 nan 0.000 0.432 41 P HA 0.139 nan 4.420 nan 0.000 0.271 41 P C 0.436 177.795 177.300 0.098 0.000 1.233 41 P CA -0.195 62.948 63.100 0.072 0.000 0.789 41 P CB 0.568 32.306 31.700 0.063 0.000 0.951 42 L N 1.988 123.265 121.223 0.090 0.000 2.093 42 L HA 0.010 4.350 4.340 0.000 0.000 0.208 42 L C 2.133 179.078 176.870 0.124 0.000 1.085 42 L CA 2.276 57.181 54.840 0.108 0.000 0.755 42 L CB -1.542 40.565 42.059 0.079 0.000 0.904 42 L HN 0.526 nan 8.230 nan 0.000 0.435 43 G N -1.894 106.967 108.800 0.103 0.000 2.470 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 43 G C 1.690 176.697 174.900 0.179 0.000 1.121 43 G CA 0.926 46.094 45.100 0.113 0.000 0.766 43 G HN 0.465 nan 8.290 nan 0.000 0.553 44 S N 0.572 116.389 115.700 0.195 0.000 2.345 44 S HA -0.155 4.315 4.470 0.000 0.000 0.219 44 S C 2.818 177.647 174.600 0.382 0.000 1.031 44 S CA 2.295 60.661 58.200 0.277 0.000 0.984 44 S CB -0.777 62.552 63.200 0.214 0.000 0.874 44 S HN 0.592 nan 8.310 nan 0.000 0.451 45 T N -1.167 113.585 114.554 0.331 0.000 2.737 45 T HA -0.122 4.228 4.350 0.000 0.000 0.269 45 T C 1.876 176.875 174.700 0.500 0.000 1.040 45 T CA 2.146 64.506 62.100 0.432 0.000 1.142 45 T CB -1.368 67.735 68.868 0.392 0.000 0.861 45 T HN 0.353 nan 8.240 nan 0.000 0.456 46 T N 0.495 115.251 114.554 0.338 0.000 2.904 46 T HA 0.026 4.376 4.350 0.000 0.000 0.267 46 T C 1.363 176.140 174.700 0.128 0.000 1.059 46 T CA 0.990 63.197 62.100 0.178 0.000 1.137 46 T CB -0.529 68.362 68.868 0.038 0.000 0.879 46 T HN 0.607 nan 8.240 nan 0.000 0.467 47 Y N 1.184 121.504 120.300 0.034 0.000 2.181 47 Y HA -0.183 4.368 4.550 0.000 0.000 0.288 47 Y C 2.099 177.832 175.900 -0.278 0.000 1.146 47 Y CA 1.712 59.724 58.100 -0.147 0.000 1.164 47 Y CB -0.221 38.113 38.460 -0.210 0.000 0.982 47 Y HN 0.409 nan 8.280 nan 0.000 0.515 48 H N -2.281 116.729 119.070 -0.100 0.000 2.520 48 H HA 0.204 4.761 4.556 0.000 0.000 0.279 48 H C -0.576 174.271 175.328 -0.802 0.000 0.990 48 H CA 0.776 56.533 56.048 -0.485 0.000 1.288 48 H CB 0.127 29.596 29.762 -0.490 0.000 1.446 48 H HN 0.139 nan 8.280 nan 0.000 0.538 49 F N -0.451 119.606 119.950 0.178 0.000 2.676 49 F HA 0.419 4.946 4.527 0.000 0.000 0.371 49 F C 0.815 176.728 175.800 0.187 0.000 1.141 49 F CA -0.666 57.432 58.000 0.163 0.000 1.133 49 F CB 1.242 40.346 39.000 0.173 0.000 1.376 49 F HN 0.036 nan 8.300 nan 0.000 0.491 50 A N 1.286 124.202 122.820 0.159 0.000 1.978 50 A HA -0.037 4.284 4.320 0.000 0.000 0.220 50 A C 1.307 178.943 177.584 0.087 0.000 1.170 50 A CA 2.015 54.092 52.037 0.067 0.000 0.636 50 A CB -0.547 18.451 19.000 -0.004 0.000 0.810 50 A HN 0.600 nan 8.150 nan 0.000 0.448 51 T N -5.486 109.181 114.554 0.189 0.000 2.907 51 T HA 0.544 4.895 4.350 0.000 0.000 0.290 51 T C 0.832 175.736 174.700 0.341 0.000 1.066 51 T CA -0.379 61.836 62.100 0.192 0.000 1.012 51 T CB 1.078 70.010 68.868 0.107 0.000 1.184 51 T HN 0.020 nan 8.240 nan 0.000 0.522 52 L N 0.274 121.670 121.223 0.288 0.000 2.131 52 L HA -0.068 4.273 4.340 0.000 0.000 0.210 52 L C 1.908 178.810 176.870 0.052 0.000 1.092 52 L CA 1.746 56.684 54.840 0.164 0.000 0.759 52 L CB -0.453 41.668 42.059 0.103 0.000 0.903 52 L HN 0.742 nan 8.230 nan 0.000 0.435 53 D N 0.228 120.668 120.400 0.068 0.000 2.104 53 D HA -0.218 4.422 4.640 0.000 0.000 0.194 53 D C 1.740 178.069 176.300 0.048 0.000 0.994 53 D CA 1.475 55.499 54.000 0.039 0.000 0.830 53 D CB -0.194 40.632 40.800 0.042 0.000 0.959 53 D HN 0.434 nan 8.370 nan 0.000 0.452 54 D N 0.336 120.804 120.400 0.113 0.000 2.178 54 D HA -0.116 4.524 4.640 0.000 0.000 0.201 54 D C 2.273 178.643 176.300 0.117 0.000 0.980 54 D CA 0.220 54.336 54.000 0.194 0.000 0.842 54 D CB 0.054 41.045 40.800 0.317 0.000 0.948 54 D HN 0.239 nan 8.370 nan 0.000 0.472 55 L N 0.569 121.732 121.223 -0.100 0.000 2.005 55 L HA -0.128 4.213 4.340 0.000 0.000 0.207 55 L C 2.610 179.259 176.870 -0.369 0.000 1.072 55 L CA 0.839 55.334 54.840 -0.575 0.000 0.744 55 L CB -0.132 41.608 42.059 -0.531 0.000 0.895 55 L HN -0.017 nan 8.230 nan 0.000 0.433 56 M N -1.291 118.194 119.600 -0.191 0.000 2.108 56 M HA -0.212 4.268 4.480 0.000 0.000 0.261 56 M C 2.215 178.468 176.300 -0.079 0.000 1.066 56 M CA 1.382 56.608 55.300 -0.124 0.000 1.107 56 M CB -0.731 31.823 32.600 -0.076 0.000 1.356 56 M HN 0.147 nan 8.290 nan 0.000 0.406 57 V N 0.827 120.718 119.914 -0.038 0.000 2.332 57 V HA -0.265 3.855 4.120 0.000 0.000 0.248 57 V C 2.737 178.840 176.094 0.016 0.000 1.055 57 V CA 2.084 64.389 62.300 0.009 0.000 1.038 57 V CB -1.175 30.676 31.823 0.047 0.000 0.651 57 V HN 0.529 nan 8.190 nan 0.000 0.450 58 A N -0.288 122.526 122.820 -0.009 0.000 1.898 58 A HA -0.022 4.298 4.320 0.000 0.000 0.216 58 A C 2.411 179.973 177.584 -0.037 0.000 1.181 58 A CA 1.802 53.849 52.037 0.017 0.000 0.620 58 A CB -0.690 18.333 19.000 0.039 0.000 0.819 58 A HN 0.554 nan 8.150 nan 0.000 0.442 59 A N -0.422 122.330 122.820 -0.113 0.000 1.933 59 A HA -0.014 4.306 4.320 0.000 0.000 0.218 59 A C 2.119 179.688 177.584 -0.025 0.000 1.175 59 A CA 1.707 53.693 52.037 -0.085 0.000 0.628 59 A CB -0.592 18.335 19.000 -0.122 0.000 0.814 59 A HN 0.655 nan 8.150 nan 0.000 0.444 60 L N -0.006 121.208 121.223 -0.014 0.000 1.994 60 L HA -0.127 4.213 4.340 0.000 0.000 0.208 60 L C 2.418 179.311 176.870 0.038 0.000 1.071 60 L CA 2.007 56.857 54.840 0.016 0.000 0.745 60 L CB -0.671 41.401 42.059 0.022 0.000 0.892 60 L HN 0.347 nan 8.230 nan 0.000 0.431 61 R N -0.874 119.657 120.500 0.051 0.000 2.105 61 R HA -0.229 4.111 4.340 0.000 0.000 0.239 61 R C 2.331 178.674 176.300 0.071 0.000 1.135 61 R CA 1.838 57.983 56.100 0.075 0.000 0.967 61 R CB -0.384 29.965 30.300 0.082 0.000 0.861 61 R HN 0.593 nan 8.270 nan 0.000 0.442 62 Q N 0.023 119.855 119.800 0.054 0.000 2.187 62 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 62 Q C 2.002 178.037 176.000 0.058 0.000 0.957 62 Q CA 1.108 56.943 55.803 0.054 0.000 0.857 62 Q CB 0.065 28.826 28.738 0.039 0.000 0.929 62 Q HN 0.351 nan 8.270 nan 0.000 0.453 63 A N 1.233 124.082 122.820 0.049 0.000 1.877 63 A HA -0.199 4.121 4.320 0.000 0.000 0.216 63 A C 1.706 179.332 177.584 0.069 0.000 1.186 63 A CA 1.584 53.657 52.037 0.059 0.000 0.620 63 A CB -0.704 18.324 19.000 0.047 0.000 0.822 63 A HN 0.430 nan 8.150 nan 0.000 0.443 64 N N 0.314 119.043 118.700 0.047 0.000 2.588 64 N HA -0.130 4.610 4.740 0.000 0.000 0.190 64 N C 1.266 176.858 175.510 0.137 0.000 1.094 64 N CA 1.033 54.115 53.050 0.052 0.000 0.921 64 N CB -0.357 38.193 38.487 0.106 0.000 0.959 64 N HN 0.678 nan 8.380 nan 0.000 0.448 65 E N -0.384 119.886 120.200 0.116 0.000 2.347 65 E HA -0.037 4.313 4.350 0.000 0.000 0.196 65 E C 1.877 178.552 176.600 0.126 0.000 1.008 65 E CA 0.543 57.011 56.400 0.113 0.000 0.852 65 E CB -0.023 29.728 29.700 0.085 0.000 0.783 65 E HN 0.386 nan 8.360 nan 0.000 0.505 66 G N 0.856 109.754 108.800 0.164 0.000 2.414 66 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 66 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 66 G C 1.293 176.339 174.900 0.245 0.000 1.188 66 G CA 0.188 45.425 45.100 0.228 0.000 0.783 66 G HN 0.236 nan 8.290 nan 0.000 0.537 67 F N 2.360 122.309 119.950 -0.001 0.000 2.186 67 F HA 0.136 4.663 4.527 0.000 0.000 0.299 67 F C 2.781 178.552 175.800 -0.049 0.000 1.090 67 F CA 1.171 59.020 58.000 -0.253 0.000 1.307 67 F CB -0.101 38.557 39.000 -0.570 0.000 1.019 67 F HN 0.216 nan 8.300 nan 0.000 0.489 68 A N 0.031 122.931 122.820 0.133 0.000 2.019 68 A HA -0.187 4.133 4.320 0.000 0.000 0.219 68 A C 2.312 179.888 177.584 -0.014 0.000 1.164 68 A CA 1.572 53.650 52.037 0.068 0.000 0.644 68 A CB -0.749 18.326 19.000 0.126 0.000 0.805 68 A HN 0.445 nan 8.150 nan 0.000 0.449 69 R N -0.707 119.795 120.500 0.004 0.000 2.119 69 R HA -0.001 4.339 4.340 0.000 0.000 0.222 69 R C 1.775 178.060 176.300 -0.025 0.000 1.088 69 R CA 1.196 57.298 56.100 0.003 0.000 0.984 69 R CB -0.133 30.188 30.300 0.036 0.000 0.884 69 R HN 0.354 nan 8.270 nan 0.000 0.447 70 V N -0.184 119.684 119.914 -0.078 0.000 2.323 70 V HA -0.174 3.946 4.120 0.000 0.000 0.244 70 V C 2.232 178.299 176.094 -0.044 0.000 1.041 70 V CA 1.269 63.532 62.300 -0.062 0.000 1.025 70 V CB -0.130 31.605 31.823 -0.146 0.000 0.656 70 V HN 0.122 nan 8.190 nan 0.000 0.451 71 V N 0.682 120.456 119.914 -0.233 0.000 2.380 71 V HA -0.300 3.820 4.120 0.000 0.000 0.251 71 V C 2.668 178.749 176.094 -0.022 0.000 1.063 71 V CA 2.144 64.349 62.300 -0.158 0.000 1.055 71 V CB -1.064 30.642 31.823 -0.196 0.000 0.657 71 V HN 0.574 nan 8.190 nan 0.000 0.455 72 A N -0.528 122.273 122.820 -0.031 0.000 2.121 72 A HA 0.109 4.429 4.320 0.000 0.000 0.218 72 A C 2.106 179.670 177.584 -0.033 0.000 1.154 72 A CA 1.456 53.480 52.037 -0.021 0.000 0.679 72 A CB -0.399 18.590 19.000 -0.018 0.000 0.795 72 A HN 0.596 nan 8.150 nan 0.000 0.458 73 A N -1.456 121.339 122.820 -0.043 0.000 2.307 73 A HA 0.203 4.523 4.320 0.000 0.000 0.218 73 A C 0.508 177.858 177.584 -0.390 0.000 1.228 73 A CA -0.106 51.826 52.037 -0.174 0.000 0.857 73 A CB -0.188 18.700 19.000 -0.186 0.000 0.897 73 A HN 0.536 nan 8.150 nan 0.000 0.495 74 H N -0.504 118.533 119.070 -0.055 0.000 2.423 74 H HA 0.186 4.743 4.556 0.000 0.000 0.237 74 H C -2.227 173.076 175.328 -0.041 0.000 1.391 74 H CA -1.335 54.685 56.048 -0.046 0.000 1.453 74 H CB 0.923 30.651 29.762 -0.057 0.000 1.484 74 H HN 0.205 nan 8.280 nan 0.000 0.505 75 P HA -0.099 nan 4.420 nan 0.000 0.218 75 P C 1.677 178.988 177.300 0.018 0.000 1.149 75 P CA 1.028 64.132 63.100 0.006 0.000 0.817 75 P CB 0.340 32.031 31.700 -0.015 0.000 0.785 76 A N -0.240 122.600 122.820 0.033 0.000 2.084 76 A HA -0.200 4.120 4.320 0.000 0.000 0.221 76 A C 2.042 179.641 177.584 0.025 0.000 1.161 76 A CA 1.315 53.371 52.037 0.031 0.000 0.653 76 A CB -1.740 17.290 19.000 0.049 0.000 0.802 76 A HN 0.175 nan 8.150 nan 0.000 0.457 77 L N 0.304 121.544 121.223 0.029 0.000 2.349 77 L HA -0.183 4.157 4.340 0.000 0.000 0.220 77 L C 2.579 179.448 176.870 -0.003 0.000 1.130 77 L CA 1.415 56.259 54.840 0.007 0.000 0.791 77 L CB -0.321 41.737 42.059 -0.001 0.000 0.918 77 L HN 0.629 nan 8.230 nan 0.000 0.444 78 S N -2.939 112.760 115.700 -0.001 0.000 2.503 78 S HA -0.013 4.457 4.470 0.000 0.000 0.215 78 S C 0.690 175.287 174.600 -0.005 0.000 1.003 78 S CA -0.391 57.805 58.200 -0.006 0.000 0.910 78 S CB -0.111 63.084 63.200 -0.007 0.000 0.790 78 S HN 0.277 nan 8.310 nan 0.000 0.514 79 D N 3.284 123.683 120.400 -0.001 0.000 2.338 79 D HA 0.304 4.944 4.640 0.000 0.000 0.255 79 D C -1.921 174.378 176.300 -0.002 0.000 1.237 79 D CA -2.317 51.683 54.000 -0.001 0.000 0.883 79 D CB 1.406 42.208 40.800 0.002 0.000 1.087 79 D HN 0.001 nan 8.370 nan 0.000 0.485 80 P HA -0.082 nan 4.420 nan 0.000 0.223 80 P C 0.608 177.906 177.300 -0.003 0.000 1.144 80 P CA 0.820 63.918 63.100 -0.004 0.000 0.783 80 P CB 0.414 32.111 31.700 -0.005 0.000 0.771 81 E N -0.734 119.465 120.200 -0.001 0.000 2.250 81 E HA 0.144 4.494 4.350 0.000 0.000 0.192 81 E C 0.895 177.496 176.600 0.002 0.000 0.986 81 E CA -0.010 56.390 56.400 -0.000 0.000 0.849 81 E CB -0.462 29.238 29.700 0.000 0.000 0.797 81 E HN 0.106 nan 8.360 nan 0.000 0.482 82 A N 1.148 123.970 122.820 0.003 0.000 2.425 82 A HA 0.037 4.358 4.320 0.000 0.000 0.242 82 A C 0.008 177.595 177.584 0.004 0.000 1.077 82 A CA -0.265 51.776 52.037 0.006 0.000 0.781 82 A CB 0.195 19.202 19.000 0.011 0.000 1.020 82 A HN 0.039 nan 8.150 nan 0.000 0.494 83 D N 1.759 122.163 120.400 0.006 0.000 2.367 83 D HA 0.084 4.724 4.640 0.000 0.000 0.255 83 D C 0.935 177.235 176.300 0.001 0.000 1.300 83 D CA -0.261 53.740 54.000 0.003 0.000 0.959 83 D CB 0.248 41.051 40.800 0.005 0.000 1.064 83 D HN 0.363 nan 8.370 nan 0.000 0.509 84 L N 3.559 124.780 121.223 -0.004 0.000 2.127 84 L HA -0.154 4.186 4.340 0.000 0.000 0.211 84 L C 1.960 178.823 176.870 -0.011 0.000 1.089 84 L CA 1.647 56.482 54.840 -0.008 0.000 0.757 84 L CB -0.494 41.558 42.059 -0.011 0.000 0.899 84 L HN 0.294 nan 8.230 nan 0.000 0.434 85 S N -0.590 115.104 115.700 -0.011 0.000 2.371 85 S HA -0.018 4.453 4.470 0.000 0.000 0.224 85 S C 1.854 176.449 174.600 -0.008 0.000 1.029 85 S CA 0.891 59.083 58.200 -0.013 0.000 0.978 85 S CB -0.714 62.474 63.200 -0.019 0.000 0.833 85 S HN 0.650 nan 8.310 nan 0.000 0.466 86 G N 0.972 109.770 108.800 -0.004 0.000 2.448 86 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 86 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 86 G C 1.319 176.220 174.900 0.001 0.000 1.135 86 G CA 0.712 45.814 45.100 0.004 0.000 0.784 86 G HN 0.431 nan 8.290 nan 0.000 0.543 87 E N 0.331 120.526 120.200 -0.009 0.000 2.072 87 E HA 0.055 4.405 4.350 0.000 0.000 0.190 87 E C 2.491 179.029 176.600 -0.104 0.000 0.982 87 E CA 0.541 56.921 56.400 -0.034 0.000 0.803 87 E CB -0.324 29.372 29.700 -0.007 0.000 0.755 87 E HN 0.407 nan 8.360 nan 0.000 0.453 88 L N -0.346 120.842 121.223 -0.058 0.000 2.156 88 L HA -0.031 4.309 4.340 0.000 0.000 0.208 88 L C 2.324 179.190 176.870 -0.008 0.000 1.095 88 L CA 0.940 55.751 54.840 -0.048 0.000 0.770 88 L CB -0.383 41.671 42.059 -0.007 0.000 0.914 88 L HN 0.170 nan 8.230 nan 0.000 0.439 89 A N -0.197 122.640 122.820 0.028 0.000 2.067 89 A HA -0.207 4.114 4.320 0.000 0.000 0.219 89 A C 2.310 179.976 177.584 0.138 0.000 1.158 89 A CA 1.417 53.528 52.037 0.124 0.000 0.661 89 A CB -0.357 18.697 19.000 0.090 0.000 0.801 89 A HN 0.259 nan 8.150 nan 0.000 0.452 90 R N -0.494 120.007 120.500 0.003 0.000 2.062 90 R HA -0.003 4.338 4.340 0.000 0.000 0.226 90 R C 1.907 178.110 176.300 -0.162 0.000 1.125 90 R CA 1.652 57.728 56.100 -0.041 0.000 0.966 90 R CB -0.830 29.415 30.300 -0.092 0.000 0.861 90 R HN 0.209 nan 8.270 nan 0.000 0.433 91 V N 1.147 120.840 119.914 -0.367 0.000 2.282 91 V HA -0.305 3.815 4.120 0.000 0.000 0.249 91 V C 2.332 178.350 176.094 -0.127 0.000 1.057 91 V CA 2.059 64.128 62.300 -0.385 0.000 1.032 91 V CB -0.526 31.058 31.823 -0.399 0.000 0.645 91 V HN 0.326 nan 8.190 nan 0.000 0.447 92 L N 0.053 121.264 121.223 -0.020 0.000 2.017 92 L HA -0.125 4.215 4.340 0.000 0.000 0.208 92 L C 2.689 179.435 176.870 -0.206 0.000 1.073 92 L CA 1.957 56.811 54.840 0.023 0.000 0.745 92 L CB -1.313 40.763 42.059 0.028 0.000 0.894 92 L HN 0.498 nan 8.230 nan 0.000 0.432 93 G N -0.578 108.071 108.800 -0.253 0.000 2.442 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 93 G C 1.437 176.283 174.900 -0.089 0.000 1.141 93 G CA 0.638 45.589 45.100 -0.249 0.000 0.763 93 G HN 0.418 nan 8.290 nan 0.000 0.554 94 E N -1.130 119.065 120.200 -0.009 0.000 2.152 94 E HA -0.074 4.276 4.350 0.000 0.000 0.192 94 E C 1.991 178.615 176.600 0.039 0.000 0.983 94 E CA 0.478 56.897 56.400 0.031 0.000 0.818 94 E CB -0.127 29.627 29.700 0.090 0.000 0.758 94 E HN 0.640 nan 8.360 nan 0.000 0.467 95 W N 0.649 121.873 121.300 -0.128 0.000 2.443 95 W HA -0.078 4.582 4.660 0.000 0.000 0.296 95 W C 1.504 177.962 176.519 -0.102 0.000 1.202 95 W CA 0.511 57.800 57.345 -0.093 0.000 1.312 95 W CB -0.096 29.354 29.460 -0.017 0.000 1.120 95 W HN -0.011 nan 8.180 nan 0.000 0.536 96 L N 0.772 121.855 121.223 -0.233 0.000 2.201 96 L HA 0.040 4.380 4.340 0.000 0.000 0.212 96 L C 2.393 179.080 176.870 -0.305 0.000 1.105 96 L CA 2.048 56.645 54.840 -0.404 0.000 0.775 96 L CB -2.004 39.848 42.059 -0.345 0.000 0.913 96 L HN 0.260 nan 8.230 nan 0.000 0.440 97 G N -1.250 107.432 108.800 -0.196 0.000 2.813 97 G HA2 0.130 4.090 3.960 0.000 0.000 0.209 97 G HA3 0.130 4.090 3.960 0.000 0.000 0.209 97 G C 1.012 175.834 174.900 -0.131 0.000 1.150 97 G CA 0.451 45.478 45.100 -0.121 0.000 0.785 97 G HN 0.481 nan 8.290 nan 0.000 0.535 98 G N -0.200 108.485 108.800 -0.193 0.000 2.529 98 G HA2 0.197 4.158 3.960 0.000 0.000 0.277 98 G HA3 0.197 4.158 3.960 0.000 0.000 0.277 98 G C -0.375 174.431 174.900 -0.157 0.000 1.383 98 G CA -0.386 44.619 45.100 -0.158 0.000 1.050 98 G HN 0.154 nan 8.290 nan 0.000 0.526 99 D N -0.519 119.808 120.400 -0.122 0.000 2.382 99 D HA 0.021 4.662 4.640 0.000 0.000 0.259 99 D C 1.515 177.732 176.300 -0.139 0.000 1.224 99 D CA -0.322 53.618 54.000 -0.101 0.000 0.894 99 D CB 0.713 41.473 40.800 -0.066 0.000 1.127 99 D HN 0.254 nan 8.370 nan 0.000 0.487 100 R N 2.330 122.752 120.500 -0.129 0.000 2.117 100 R HA -0.137 4.203 4.340 0.000 0.000 0.243 100 R C 1.976 178.208 176.300 -0.114 0.000 1.143 100 R CA 1.847 57.862 56.100 -0.143 0.000 0.968 100 R CB -0.573 29.667 30.300 -0.101 0.000 0.863 100 R HN 0.463 nan 8.270 nan 0.000 0.444 101 T N -1.149 113.360 114.554 -0.076 0.000 2.746 101 T HA -0.073 4.277 4.350 0.000 0.000 0.267 101 T C 1.694 176.364 174.700 -0.050 0.000 1.039 101 T CA 1.446 63.516 62.100 -0.050 0.000 1.142 101 T CB -0.595 68.252 68.868 -0.034 0.000 0.866 101 T HN 0.557 nan 8.240 nan 0.000 0.444 102 G N 0.849 109.612 108.800 -0.063 0.000 2.418 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 102 G C 1.717 176.579 174.900 -0.064 0.000 1.158 102 G CA 0.721 45.794 45.100 -0.044 0.000 0.771 102 G HN 0.412 nan 8.290 nan 0.000 0.545 103 V N 0.817 120.611 119.914 -0.199 0.000 2.295 103 V HA -0.184 3.936 4.120 0.000 0.000 0.246 103 V C 2.756 178.769 176.094 -0.135 0.000 1.049 103 V CA 2.333 64.400 62.300 -0.388 0.000 1.024 103 V CB -0.462 30.927 31.823 -0.723 0.000 0.648 103 V HN 0.501 nan 8.190 nan 0.000 0.447 104 E N 0.209 120.364 120.200 -0.075 0.000 2.077 104 E HA -0.243 4.108 4.350 0.000 0.000 0.193 104 E C 2.156 178.807 176.600 0.085 0.000 0.989 104 E CA 1.684 58.105 56.400 0.035 0.000 0.800 104 E CB -0.291 29.412 29.700 0.004 0.000 0.746 104 E HN 0.664 nan 8.360 nan 0.000 0.452 105 L N 0.117 121.371 121.223 0.050 0.000 2.109 105 L HA -0.032 4.308 4.340 0.000 0.000 0.207 105 L C 2.215 179.143 176.870 0.097 0.000 1.086 105 L CA 1.802 56.675 54.840 0.055 0.000 0.760 105 L CB -0.511 41.564 42.059 0.026 0.000 0.910 105 L HN -0.032 nan 8.230 nan 0.000 0.437 106 E N -1.026 119.256 120.200 0.136 0.000 2.110 106 E HA -0.281 4.069 4.350 0.000 0.000 0.193 106 E C 2.154 178.908 176.600 0.256 0.000 0.988 106 E CA 1.372 57.880 56.400 0.181 0.000 0.804 106 E CB -0.410 29.450 29.700 0.267 0.000 0.745 106 E HN 0.741 nan 8.360 nan 0.000 0.458 107 Y N 0.283 120.670 120.300 0.146 0.000 2.395 107 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 107 Y C 2.310 178.271 175.900 0.102 0.000 1.123 107 Y CA 0.859 59.046 58.100 0.146 0.000 1.227 107 Y CB 0.361 38.944 38.460 0.204 0.000 1.012 107 Y HN 0.160 nan 8.280 nan 0.000 0.552 108 E N 0.389 120.681 120.200 0.152 0.000 2.152 108 E HA -0.181 4.170 4.350 0.000 0.000 0.192 108 E C 1.955 178.559 176.600 0.007 0.000 0.983 108 E CA 0.692 57.108 56.400 0.027 0.000 0.818 108 E CB -0.057 29.656 29.700 0.022 0.000 0.758 108 E HN 0.494 nan 8.360 nan 0.000 0.467 109 L N -0.015 121.236 121.223 0.046 0.000 2.109 109 L HA -0.126 4.214 4.340 0.000 0.000 0.207 109 L C 2.392 179.276 176.870 0.024 0.000 1.086 109 L CA 0.902 55.754 54.840 0.019 0.000 0.760 109 L CB -0.365 41.710 42.059 0.026 0.000 0.910 109 L HN 0.276 nan 8.230 nan 0.000 0.437 110 Y N 0.607 120.855 120.300 -0.087 0.000 2.242 110 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 110 Y C 2.099 177.907 175.900 -0.153 0.000 1.137 110 Y CA 1.397 59.409 58.100 -0.147 0.000 1.181 110 Y CB -0.111 38.227 38.460 -0.203 0.000 0.989 110 Y HN 0.015 nan 8.280 nan 0.000 0.527 111 L N -0.093 120.988 121.223 -0.237 0.000 2.478 111 L HA 0.028 4.368 4.340 0.000 0.000 0.223 111 L C 2.546 179.277 176.870 -0.232 0.000 1.140 111 L CA 0.619 55.255 54.840 -0.341 0.000 0.842 111 L CB -0.728 41.149 42.059 -0.302 0.000 0.953 111 L HN 0.295 nan 8.230 nan 0.000 0.452 112 A N 0.476 123.201 122.820 -0.159 0.000 2.125 112 A HA -0.068 4.252 4.320 0.000 0.000 0.219 112 A C 2.472 179.984 177.584 -0.120 0.000 1.156 112 A CA 1.356 53.325 52.037 -0.112 0.000 0.671 112 A CB -0.370 18.585 19.000 -0.075 0.000 0.794 112 A HN 0.381 nan 8.150 nan 0.000 0.459 113 A N -0.455 122.264 122.820 -0.168 0.000 2.121 113 A HA 0.067 4.387 4.320 0.000 0.000 0.218 113 A C 1.950 179.453 177.584 -0.135 0.000 1.154 113 A CA 1.288 53.236 52.037 -0.148 0.000 0.679 113 A CB -0.514 18.369 19.000 -0.194 0.000 0.795 113 A HN 0.673 nan 8.150 nan 0.000 0.458 114 L N -0.443 120.687 121.223 -0.154 0.000 2.021 114 L HA -0.175 4.165 4.340 0.000 0.000 0.215 114 L C 1.947 178.768 176.870 -0.081 0.000 1.074 114 L CA 2.013 56.781 54.840 -0.120 0.000 0.760 114 L CB -0.148 41.839 42.059 -0.120 0.000 0.889 114 L HN 0.313 nan 8.230 nan 0.000 0.433 115 R N -0.589 119.869 120.500 -0.071 0.000 2.472 115 R HA 0.272 4.612 4.340 0.000 0.000 0.279 115 R C -0.170 176.105 176.300 -0.042 0.000 0.953 115 R CA -0.041 56.029 56.100 -0.050 0.000 1.088 115 R CB 0.375 30.649 30.300 -0.044 0.000 1.197 115 R HN 0.347 nan 8.270 nan 0.000 0.536 116 R N 0.975 121.447 120.500 -0.047 0.000 2.352 116 R HA 0.248 4.589 4.340 0.000 0.000 0.304 116 R C -2.130 174.151 176.300 -0.031 0.000 1.104 116 R CA -1.781 54.299 56.100 -0.034 0.000 0.991 116 R CB 1.535 31.814 30.300 -0.034 0.000 1.140 116 R HN -0.190 nan 8.270 nan 0.000 0.540 117 P HA -0.303 nan 4.420 nan 0.000 0.217 117 P C 1.244 178.537 177.300 -0.011 0.000 1.158 117 P CA 1.782 64.872 63.100 -0.017 0.000 0.887 117 P CB 0.300 31.993 31.700 -0.010 0.000 0.792 118 A N -1.121 121.697 122.820 -0.004 0.000 2.032 118 A HA -0.198 4.122 4.320 0.000 0.000 0.221 118 A C 2.126 179.713 177.584 0.004 0.000 1.165 118 A CA 1.600 53.640 52.037 0.005 0.000 0.645 118 A CB -1.607 17.401 19.000 0.013 0.000 0.807 118 A HN 0.184 nan 8.150 nan 0.000 0.453 119 L N -1.803 119.414 121.223 -0.011 0.000 2.446 119 L HA -0.015 4.325 4.340 0.000 0.000 0.219 119 L C 2.626 179.484 176.870 -0.020 0.000 1.116 119 L CA 0.350 55.180 54.840 -0.016 0.000 0.844 119 L CB -0.326 41.709 42.059 -0.041 0.000 0.970 119 L HN 0.345 nan 8.230 nan 0.000 0.457 120 R N 0.371 120.856 120.500 -0.025 0.000 2.091 120 R HA -0.157 4.184 4.340 0.000 0.000 0.238 120 R C -0.354 175.952 176.300 0.010 0.000 1.136 120 R CA 1.407 57.492 56.100 -0.024 0.000 0.959 120 R CB -1.450 28.835 30.300 -0.025 0.000 0.856 120 R HN 0.313 nan 8.270 nan 0.000 0.437 121 P HA -0.173 nan 4.420 nan 0.000 0.215 121 P C 1.494 178.831 177.300 0.062 0.000 1.157 121 P CA 1.024 64.145 63.100 0.036 0.000 0.868 121 P CB 0.028 31.746 31.700 0.031 0.000 0.788 122 V N -0.826 119.128 119.914 0.067 0.000 2.809 122 V HA -0.087 4.034 4.120 0.000 0.000 0.256 122 V C 1.903 178.095 176.094 0.165 0.000 1.080 122 V CA 1.979 64.342 62.300 0.104 0.000 1.102 122 V CB -1.198 30.678 31.823 0.089 0.000 0.705 122 V HN 0.020 nan 8.190 nan 0.000 0.475 123 A N -0.084 122.812 122.820 0.127 0.000 1.898 123 A HA 0.185 4.505 4.320 0.000 0.000 0.214 123 A C 2.427 180.171 177.584 0.267 0.000 1.183 123 A CA 1.528 53.678 52.037 0.190 0.000 0.622 123 A CB -0.863 18.110 19.000 -0.046 0.000 0.824 123 A HN 0.772 nan 8.150 nan 0.000 0.444 124 A N 0.007 122.914 122.820 0.146 0.000 1.877 124 A HA -0.214 4.106 4.320 0.000 0.000 0.216 124 A C 2.000 179.661 177.584 0.127 0.000 1.186 124 A CA 1.868 53.977 52.037 0.121 0.000 0.620 124 A CB -0.621 18.418 19.000 0.065 0.000 0.822 124 A HN 0.657 nan 8.150 nan 0.000 0.443 125 E N -1.772 118.505 120.200 0.128 0.000 2.160 125 E HA -0.257 4.093 4.350 0.000 0.000 0.195 125 E C 1.728 178.398 176.600 0.117 0.000 0.991 125 E CA 1.398 57.860 56.400 0.103 0.000 0.810 125 E CB -0.240 29.523 29.700 0.105 0.000 0.742 125 E HN 0.799 nan 8.360 nan 0.000 0.466 126 W N 0.713 122.044 121.300 0.051 0.000 2.407 126 W HA 0.017 4.678 4.660 0.000 0.000 0.305 126 W C 2.238 178.759 176.519 0.003 0.000 1.196 126 W CA 1.903 59.265 57.345 0.028 0.000 1.311 126 W CB -0.524 28.970 29.460 0.057 0.000 1.135 126 W HN 0.116 nan 8.180 nan 0.000 0.514 127 A N 0.022 122.893 122.820 0.085 0.000 2.076 127 A HA -0.232 4.089 4.320 0.000 0.000 0.220 127 A C 1.756 179.223 177.584 -0.195 0.000 1.160 127 A CA 2.099 54.078 52.037 -0.097 0.000 0.653 127 A CB -0.857 18.213 19.000 0.117 0.000 0.801 127 A HN 0.472 nan 8.150 nan 0.000 0.455 128 E N -0.061 120.063 120.200 -0.127 0.000 2.015 128 E HA -0.034 4.317 4.350 0.000 0.000 0.191 128 E C 2.055 178.552 176.600 -0.171 0.000 0.991 128 E CA 1.601 57.936 56.400 -0.108 0.000 0.802 128 E CB -0.802 28.869 29.700 -0.050 0.000 0.759 128 E HN 0.351 nan 8.360 nan 0.000 0.447 129 G N 0.132 108.793 108.800 -0.232 0.000 2.442 129 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 129 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 129 G C 1.682 176.409 174.900 -0.289 0.000 1.141 129 G CA 1.100 46.057 45.100 -0.237 0.000 0.763 129 G HN 0.269 nan 8.290 nan 0.000 0.554 130 V N 1.303 120.938 119.914 -0.464 0.000 2.594 130 V HA -0.042 4.079 4.120 0.000 0.000 0.253 130 V C 2.961 178.918 176.094 -0.228 0.000 1.069 130 V CA 1.826 63.878 62.300 -0.413 0.000 1.082 130 V CB -0.678 30.760 31.823 -0.641 0.000 0.680 130 V HN 0.447 nan 8.190 nan 0.000 0.469 131 G N -0.331 108.354 108.800 -0.191 0.000 2.404 131 G HA2 -0.085 3.876 3.960 0.000 0.000 0.213 131 G HA3 -0.085 3.876 3.960 0.000 0.000 0.213 131 G C 1.759 176.604 174.900 -0.091 0.000 1.189 131 G CA 0.710 45.742 45.100 -0.115 0.000 0.796 131 G HN 0.563 nan 8.290 nan 0.000 0.532 132 A N 0.580 123.344 122.820 -0.093 0.000 2.084 132 A HA -0.037 4.283 4.320 0.000 0.000 0.221 132 A C 2.301 179.846 177.584 -0.065 0.000 1.161 132 A CA 1.577 53.572 52.037 -0.069 0.000 0.653 132 A CB -0.398 18.561 19.000 -0.068 0.000 0.802 132 A HN 0.487 nan 8.150 nan 0.000 0.457 133 L N -0.385 120.788 121.223 -0.083 0.000 1.955 133 L HA -0.165 4.175 4.340 0.000 0.000 0.213 133 L C 2.441 179.281 176.870 -0.050 0.000 1.072 133 L CA 2.396 57.194 54.840 -0.069 0.000 0.755 133 L CB -0.212 41.796 42.059 -0.084 0.000 0.888 133 L HN 0.592 nan 8.230 nan 0.000 0.432 134 L N -2.958 118.235 121.223 -0.051 0.000 2.408 134 L HA 0.326 4.666 4.340 0.000 0.000 0.215 134 L C 2.495 179.346 176.870 -0.033 0.000 1.081 134 L CA 0.857 55.675 54.840 -0.037 0.000 0.840 134 L CB -0.768 41.271 42.059 -0.034 0.000 1.002 134 L HN 0.181 nan 8.230 nan 0.000 0.468 135 A N 1.604 124.401 122.820 -0.038 0.000 1.997 135 A HA -0.177 4.143 4.320 0.000 0.000 0.221 135 A C 2.188 179.757 177.584 -0.025 0.000 1.172 135 A CA 1.873 53.892 52.037 -0.031 0.000 0.645 135 A CB -0.895 18.084 19.000 -0.035 0.000 0.813 135 A HN 0.647 nan 8.150 nan 0.000 0.454 136 A N -1.368 121.436 122.820 -0.026 0.000 2.236 136 A HA 0.270 4.591 4.320 0.000 0.000 0.214 136 A C 1.457 179.031 177.584 -0.018 0.000 1.287 136 A CA 0.686 52.710 52.037 -0.021 0.000 0.909 136 A CB -0.374 18.613 19.000 -0.022 0.000 0.839 136 A HN 0.581 nan 8.150 nan 0.000 0.486 137 R N -1.632 118.858 120.500 -0.018 0.000 2.435 137 R HA 0.082 4.423 4.340 0.000 0.000 0.276 137 R C -0.079 176.213 176.300 -0.014 0.000 0.866 137 R CA 0.881 56.973 56.100 -0.015 0.000 1.085 137 R CB 0.455 30.747 30.300 -0.015 0.000 1.751 137 R HN 0.501 nan 8.270 nan 0.000 0.463 138 T N -1.552 112.993 114.554 -0.016 0.000 2.787 138 T HA 0.230 4.580 4.350 0.000 0.000 0.297 138 T C -0.805 173.887 174.700 -0.014 0.000 1.221 138 T CA -1.044 61.047 62.100 -0.014 0.000 1.006 138 T CB 1.907 70.766 68.868 -0.015 0.000 1.328 138 T HN 0.046 nan 8.240 nan 0.000 0.509 139 D N 0.706 121.099 120.400 -0.012 0.000 2.319 139 D HA 0.060 4.700 4.640 0.000 0.000 0.235 139 D C -1.387 174.905 176.300 -0.013 0.000 1.304 139 D CA -0.928 53.066 54.000 -0.011 0.000 0.894 139 D CB -0.043 40.752 40.800 -0.008 0.000 1.183 139 D HN 0.404 nan 8.370 nan 0.000 0.472 140 P HA -0.160 nan 4.420 nan 0.000 0.218 140 P C 1.433 178.726 177.300 -0.011 0.000 1.152 140 P CA 1.809 64.902 63.100 -0.012 0.000 0.826 140 P CB -0.118 31.576 31.700 -0.009 0.000 0.790 141 T N -1.871 112.678 114.554 -0.008 0.000 2.995 141 T HA -0.036 4.314 4.350 0.000 0.000 0.269 141 T C 1.786 176.482 174.700 -0.007 0.000 1.091 141 T CA 1.717 63.814 62.100 -0.006 0.000 1.128 141 T CB -1.100 67.766 68.868 -0.003 0.000 0.891 141 T HN -0.012 nan 8.240 nan 0.000 0.492 142 T N 1.421 115.969 114.554 -0.010 0.000 2.857 142 T HA 0.173 4.523 4.350 0.000 0.000 0.266 142 T C 2.310 176.999 174.700 -0.017 0.000 1.048 142 T CA 1.119 63.212 62.100 -0.012 0.000 1.139 142 T CB -0.679 68.181 68.868 -0.013 0.000 0.874 142 T HN 0.539 nan 8.240 nan 0.000 0.455 143 A N 1.825 124.632 122.820 -0.022 0.000 1.902 143 A HA -0.121 4.200 4.320 0.000 0.000 0.217 143 A C 2.375 179.939 177.584 -0.033 0.000 1.181 143 A CA 1.317 53.334 52.037 -0.033 0.000 0.623 143 A CB -0.440 18.539 19.000 -0.036 0.000 0.818 143 A HN 0.376 nan 8.150 nan 0.000 0.443 144 R N -0.750 119.738 120.500 -0.020 0.000 2.073 144 R HA -0.078 4.263 4.340 0.000 0.000 0.234 144 R C 2.441 178.740 176.300 -0.002 0.000 1.134 144 R CA 1.284 57.377 56.100 -0.011 0.000 0.952 144 R CB -0.435 29.862 30.300 -0.004 0.000 0.850 144 R HN 0.508 nan 8.270 nan 0.000 0.433 145 A N 1.126 123.945 122.820 -0.001 0.000 2.014 145 A HA -0.102 4.218 4.320 0.000 0.000 0.218 145 A C 2.029 179.618 177.584 0.008 0.000 1.163 145 A CA 0.598 52.640 52.037 0.008 0.000 0.652 145 A CB -0.327 18.677 19.000 0.006 0.000 0.808 145 A HN 0.215 nan 8.150 nan 0.000 0.449 146 L N 0.428 121.647 121.223 -0.007 0.000 1.978 146 L HA -0.199 4.142 4.340 0.000 0.000 0.218 146 L C 2.571 179.440 176.870 -0.002 0.000 1.075 146 L CA 2.690 57.523 54.840 -0.012 0.000 0.767 146 L CB -0.753 41.285 42.059 -0.035 0.000 0.890 146 L HN 0.383 nan 8.230 nan 0.000 0.434 147 V N -0.479 119.425 119.914 -0.016 0.000 2.392 147 V HA -0.247 3.873 4.120 0.000 0.000 0.249 147 V C 2.452 178.601 176.094 0.092 0.000 1.059 147 V CA 2.059 64.369 62.300 0.017 0.000 1.051 147 V CB -1.224 30.600 31.823 0.001 0.000 0.658 147 V HN 0.577 nan 8.190 nan 0.000 0.455 148 A N -0.198 122.666 122.820 0.074 0.000 1.902 148 A HA -0.084 4.236 4.320 0.000 0.000 0.217 148 A C 2.389 180.024 177.584 0.084 0.000 1.181 148 A CA 2.217 54.306 52.037 0.086 0.000 0.623 148 A CB -0.896 18.140 19.000 0.060 0.000 0.818 148 A HN 0.545 nan 8.150 nan 0.000 0.443 149 V N 0.041 119.991 119.914 0.061 0.000 2.358 149 V HA -0.183 3.937 4.120 0.000 0.000 0.246 149 V C 2.496 178.637 176.094 0.079 0.000 1.047 149 V CA 1.505 63.840 62.300 0.058 0.000 1.035 149 V CB -0.657 31.183 31.823 0.029 0.000 0.658 149 V HN 0.452 nan 8.190 nan 0.000 0.452 150 L N -0.162 121.106 121.223 0.074 0.000 2.046 150 L HA -0.153 4.187 4.340 0.000 0.000 0.208 150 L C 2.261 179.196 176.870 0.108 0.000 1.077 150 L CA 1.906 56.795 54.840 0.083 0.000 0.747 150 L CB -1.523 40.567 42.059 0.050 0.000 0.896 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 D N -0.539 119.944 120.400 0.139 0.000 2.144 151 D HA -0.105 4.536 4.640 0.000 0.000 0.200 151 D C 2.118 178.546 176.300 0.214 0.000 0.978 151 D CA 1.316 55.445 54.000 0.216 0.000 0.833 151 D CB -0.033 40.928 40.800 0.270 0.000 0.961 151 D HN 0.363 nan 8.370 nan 0.000 0.470 152 G N 1.015 109.913 108.800 0.162 0.000 2.440 152 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 152 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 152 G C 1.810 176.818 174.900 0.180 0.000 1.154 152 G CA 0.336 45.526 45.100 0.150 0.000 0.767 152 G HN 0.270 nan 8.290 nan 0.000 0.552 153 I N 0.182 120.866 120.570 0.191 0.000 2.286 153 I HA -0.144 4.026 4.170 0.000 0.000 0.245 153 I C 2.760 179.040 176.117 0.272 0.000 1.104 153 I CA 0.472 61.921 61.300 0.248 0.000 1.397 153 I CB -0.288 37.860 38.000 0.246 0.000 1.072 153 I HN 0.184 nan 8.210 nan 0.000 0.417 154 C N 0.284 119.730 119.300 0.244 0.000 2.446 154 C HA -0.111 4.349 4.460 0.000 0.000 0.277 154 C C 2.660 177.827 174.990 0.294 0.000 1.275 154 C CA 0.241 59.408 59.018 0.248 0.000 1.727 154 C CB -0.838 27.023 27.740 0.202 0.000 2.010 154 C HN 0.427 nan 8.230 nan 0.000 0.486 155 L N 0.866 122.276 121.223 0.311 0.000 2.131 155 L HA -0.156 4.185 4.340 0.000 0.000 0.210 155 L C 2.571 179.547 176.870 0.177 0.000 1.092 155 L CA 1.642 56.632 54.840 0.251 0.000 0.759 155 L CB -1.067 41.102 42.059 0.184 0.000 0.903 155 L HN 0.453 nan 8.230 nan 0.000 0.435 156 Q N -1.589 118.318 119.800 0.179 0.000 2.224 156 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 156 Q C 1.995 178.076 176.000 0.136 0.000 0.970 156 Q CA 1.219 57.110 55.803 0.147 0.000 0.865 156 Q CB 0.253 29.095 28.738 0.173 0.000 0.922 156 Q HN 0.381 nan 8.270 nan 0.000 0.445 157 V N 0.102 120.119 119.914 0.172 0.000 2.341 157 V HA -0.165 3.956 4.120 0.000 0.000 0.240 157 V C 2.084 178.245 176.094 0.112 0.000 1.035 157 V CA 1.075 63.467 62.300 0.153 0.000 1.033 157 V CB -0.306 31.640 31.823 0.205 0.000 0.678 157 V HN 0.346 nan 8.190 nan 0.000 0.464 158 L N -0.581 120.719 121.223 0.127 0.000 2.141 158 L HA -0.134 4.206 4.340 0.000 0.000 0.209 158 L C 2.203 179.124 176.870 0.086 0.000 1.094 158 L CA 0.966 55.869 54.840 0.106 0.000 0.763 158 L CB -0.486 41.674 42.059 0.169 0.000 0.908 158 L HN 0.294 nan 8.230 nan 0.000 0.437 159 L N -0.727 120.550 121.223 0.090 0.000 2.418 159 L HA -0.017 4.323 4.340 0.000 0.000 0.218 159 L C 2.079 178.974 176.870 0.042 0.000 1.125 159 L CA 1.615 56.490 54.840 0.058 0.000 0.835 159 L CB -0.593 41.498 42.059 0.054 0.000 0.953 159 L HN 0.393 nan 8.230 nan 0.000 0.454 160 T N -7.201 107.380 114.554 0.045 0.000 3.058 160 T HA 0.165 4.515 4.350 0.000 0.000 0.278 160 T C 0.291 175.006 174.700 0.026 0.000 0.974 160 T CA -0.150 61.968 62.100 0.031 0.000 0.893 160 T CB 0.188 69.073 68.868 0.029 0.000 1.138 160 T HN 0.071 nan 8.240 nan 0.000 0.529 161 D N 1.263 121.681 120.400 0.031 0.000 2.800 161 D HA -0.107 4.533 4.640 0.000 0.000 0.232 161 D C -0.583 175.732 176.300 0.025 0.000 1.137 161 D CA 1.020 55.035 54.000 0.025 0.000 0.718 161 D CB -1.642 39.167 40.800 0.014 0.000 1.084 161 D HN 0.484 nan 8.370 nan 0.000 0.432 162 T N 1.543 116.118 114.554 0.035 0.000 2.837 162 T HA 0.448 4.799 4.350 0.000 0.000 0.285 162 T C -1.902 172.829 174.700 0.052 0.000 0.984 162 T CA -1.042 61.075 62.100 0.028 0.000 1.049 162 T CB 2.141 71.021 68.868 0.020 0.000 0.947 162 T HN -0.021 nan 8.240 nan 0.000 0.472 163 P HA 0.107 nan 4.420 nan 0.000 0.275 163 P C -0.842 176.527 177.300 0.116 0.000 1.228 163 P CA -0.549 62.593 63.100 0.071 0.000 0.786 163 P CB 0.496 32.219 31.700 0.039 0.000 0.927 164 Y N 1.882 122.205 120.300 0.037 0.000 2.511 164 Y HA 0.144 4.694 4.550 0.000 0.000 0.332 164 Y C 0.186 176.131 175.900 0.076 0.000 1.177 164 Y CA 0.159 58.300 58.100 0.069 0.000 1.422 164 Y CB 0.167 38.667 38.460 0.067 0.000 1.271 164 Y HN 0.265 nan 8.280 nan 0.000 0.550 165 D N 5.642 125.711 120.400 -0.552 0.000 2.446 165 D HA 0.102 4.743 4.640 0.000 0.000 0.251 165 D C 0.563 176.493 176.300 -0.616 0.000 1.137 165 D CA -0.214 53.560 54.000 -0.376 0.000 0.890 165 D CB 0.744 41.476 40.800 -0.114 0.000 1.071 165 D HN 0.894 nan 8.370 nan 0.000 0.528 166 E N 2.184 122.039 120.200 -0.575 0.000 2.110 166 E HA -0.226 4.125 4.350 0.000 0.000 0.193 166 E C 0.892 177.407 176.600 -0.141 0.000 0.988 166 E CA 0.934 57.126 56.400 -0.348 0.000 0.804 166 E CB 0.468 30.146 29.700 -0.038 0.000 0.745 166 E HN 0.357 nan 8.360 nan 0.000 0.458 167 E N -0.370 119.781 120.200 -0.082 0.000 2.106 167 E HA -0.190 4.160 4.350 0.000 0.000 0.192 167 E C 1.721 178.315 176.600 -0.010 0.000 0.984 167 E CA 1.099 57.483 56.400 -0.027 0.000 0.806 167 E CB -0.381 29.317 29.700 -0.004 0.000 0.750 167 E HN 0.415 nan 8.360 nan 0.000 0.458 168 Y N 0.035 120.267 120.300 -0.112 0.000 2.163 168 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 168 Y C 1.963 177.828 175.900 -0.059 0.000 1.136 168 Y CA 1.734 59.786 58.100 -0.080 0.000 1.147 168 Y CB -0.698 37.708 38.460 -0.091 0.000 0.987 168 Y HN 0.045 nan 8.280 nan 0.000 0.509 169 A N 0.997 123.608 122.820 -0.349 0.000 2.019 169 A HA -0.164 4.157 4.320 0.000 0.000 0.219 169 A C 2.400 179.866 177.584 -0.197 0.000 1.164 169 A CA 1.601 53.444 52.037 -0.323 0.000 0.644 169 A CB -0.823 18.169 19.000 -0.013 0.000 0.805 169 A HN 0.592 nan 8.150 nan 0.000 0.449 170 R N -0.415 120.007 120.500 -0.130 0.000 2.115 170 R HA -0.135 4.205 4.340 0.000 0.000 0.226 170 R C 1.995 178.238 176.300 -0.096 0.000 1.100 170 R CA 1.613 57.668 56.100 -0.074 0.000 0.980 170 R CB -0.170 30.108 30.300 -0.038 0.000 0.875 170 R HN 0.444 nan 8.270 nan 0.000 0.445 171 E N 0.528 120.648 120.200 -0.134 0.000 2.072 171 E HA -0.146 4.204 4.350 0.000 0.000 0.191 171 E C 1.916 178.433 176.600 -0.138 0.000 0.985 171 E CA 1.791 58.124 56.400 -0.110 0.000 0.801 171 E CB -0.153 29.498 29.700 -0.081 0.000 0.750 171 E HN 0.277 nan 8.360 nan 0.000 0.452 172 V N -0.841 118.923 119.914 -0.251 0.000 2.453 172 V HA -0.126 3.994 4.120 0.000 0.000 0.247 172 V C 2.307 178.335 176.094 -0.109 0.000 1.048 172 V CA 1.589 63.773 62.300 -0.194 0.000 1.049 172 V CB -0.659 30.993 31.823 -0.285 0.000 0.672 172 V HN 0.248 nan 8.190 nan 0.000 0.457 173 L N 0.548 121.710 121.223 -0.102 0.000 2.093 173 L HA -0.091 4.249 4.340 0.000 0.000 0.208 173 L C 2.822 179.668 176.870 -0.041 0.000 1.085 173 L CA 2.024 56.832 54.840 -0.053 0.000 0.755 173 L CB -1.036 41.001 42.059 -0.037 0.000 0.904 173 L HN 0.334 nan 8.230 nan 0.000 0.435 174 T N -0.950 113.576 114.554 -0.046 0.000 2.962 174 T HA -0.160 4.190 4.350 0.000 0.000 0.270 174 T C 2.033 176.717 174.700 -0.027 0.000 1.088 174 T CA 1.051 63.133 62.100 -0.031 0.000 1.127 174 T CB -0.098 68.752 68.868 -0.029 0.000 0.883 174 T HN 0.199 nan 8.240 nan 0.000 0.493 175 R N 0.083 120.563 120.500 -0.033 0.000 2.100 175 R HA 0.203 4.543 4.340 0.000 0.000 0.220 175 R C 2.210 178.500 176.300 -0.017 0.000 1.091 175 R CA 0.492 56.578 56.100 -0.022 0.000 0.986 175 R CB -0.288 29.997 30.300 -0.024 0.000 0.888 175 R HN 0.261 nan 8.270 nan 0.000 0.444 176 L N 0.311 121.522 121.223 -0.020 0.000 2.179 176 L HA 0.146 4.486 4.340 0.000 0.000 0.208 176 L C 0.285 177.148 176.870 -0.012 0.000 1.096 176 L CA 1.325 56.157 54.840 -0.013 0.000 0.779 176 L CB 0.166 42.217 42.059 -0.013 0.000 0.922 176 L HN -0.019 nan 8.230 nan 0.000 0.443 177 I N 1.796 122.357 120.570 -0.015 0.000 2.352 177 I HA 0.210 4.380 4.170 0.000 0.000 0.290 177 I C -1.922 174.188 176.117 -0.011 0.000 1.036 177 I CA -1.911 59.381 61.300 -0.013 0.000 1.336 177 I CB 0.568 38.559 38.000 -0.015 0.000 1.407 177 I HN 0.053 nan 8.210 nan 0.000 0.497 178 P HA 0.027 nan 4.420 nan 0.000 0.267 178 P C -0.525 176.770 177.300 -0.007 0.000 1.205 178 P CA -0.189 62.907 63.100 -0.007 0.000 0.765 178 P CB 0.436 32.132 31.700 -0.007 0.000 0.828 179 V N 6.643 126.553 119.914 -0.006 0.000 2.479 179 V HA 0.094 4.214 4.120 0.000 0.000 0.281 179 V C -1.629 174.462 176.094 -0.005 0.000 1.031 179 V CA -1.112 61.185 62.300 -0.006 0.000 1.038 179 V CB -0.300 31.520 31.823 -0.005 0.000 0.981 179 V HN 0.604 nan 8.190 nan 0.000 0.478 180 P HA 0.141 nan 4.420 nan 0.000 0.262 180 P C 0.612 177.910 177.300 -0.003 0.000 1.182 180 P CA 0.130 63.227 63.100 -0.004 0.000 0.761 180 P CB 0.850 32.548 31.700 -0.004 0.000 0.795 181 A N 2.865 125.683 122.820 -0.003 0.000 1.898 181 A HA 0.050 4.370 4.320 0.000 0.000 0.214 181 A C 1.140 178.722 177.584 -0.002 0.000 1.183 181 A CA 1.814 53.849 52.037 -0.003 0.000 0.622 181 A CB -0.753 18.245 19.000 -0.002 0.000 0.824 181 A HN 0.624 nan 8.150 nan 0.000 0.444 182 T N 0.000 114.553 114.554 -0.002 0.000 3.816 182 T HA 0.000 4.350 4.350 0.000 0.000 0.228 182 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 182 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658