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 2yw3_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMDPLAVLAE SRLLPLLTVR GGEDLLGLAR VLEEEGVGAL EITLRTEKGL DATA SEQUENCE EALKALRKSG LLLGAGTVRS PKEAEAALEA GAAFLVSPGL LEEVAALAQA DATA SEQUENCE RGVPYLPGVL TPTEVERALA LGLSALKFFP AEPFQGVRVL RAYAEVFPEV DATA SEQUENCE RFLPTGGIKE EHLPHYAALP NLLAVGGSWL LQGNLEAVRA KVRAAKALLS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.896 174.900 -0.006 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 4 M N 1.799 121.396 119.600 -0.006 0.000 2.314 4 M HA 0.368 4.849 4.480 0.000 0.000 0.342 4 M C -0.767 175.525 176.300 -0.013 0.000 1.171 4 M CA -0.677 54.618 55.300 -0.008 0.000 1.098 4 M CB 1.246 33.842 32.600 -0.006 0.000 1.559 4 M HN 0.084 nan 8.290 nan 0.000 0.459 5 D N 4.547 124.936 120.400 -0.018 0.000 2.346 5 D HA 0.145 4.785 4.640 0.000 0.000 0.260 5 D C -1.466 174.813 176.300 -0.034 0.000 1.252 5 D CA -1.493 52.489 54.000 -0.029 0.000 0.895 5 D CB 0.946 41.726 40.800 -0.032 0.000 1.097 5 D HN 0.268 nan 8.370 nan 0.000 0.489 6 P HA -0.061 nan 4.420 nan 0.000 0.226 6 P C 0.890 178.148 177.300 -0.070 0.000 1.153 6 P CA 0.615 63.695 63.100 -0.034 0.000 0.777 6 P CB 0.317 32.005 31.700 -0.019 0.000 0.794 7 L N -1.247 119.913 121.223 -0.104 0.000 2.791 7 L HA 0.333 4.673 4.340 0.000 0.000 0.239 7 L C 2.165 178.968 176.870 -0.112 0.000 1.203 7 L CA -0.162 54.577 54.840 -0.168 0.000 1.002 7 L CB -0.421 41.504 42.059 -0.222 0.000 1.295 7 L HN -0.142 nan 8.230 nan 0.000 0.504 8 A N 0.267 123.046 122.820 -0.067 0.000 1.940 8 A HA -0.152 4.168 4.320 0.000 0.000 0.219 8 A C 2.240 179.802 177.584 -0.037 0.000 1.176 8 A CA 1.755 53.766 52.037 -0.043 0.000 0.631 8 A CB -0.469 18.516 19.000 -0.026 0.000 0.814 8 A HN 0.220 nan 8.150 nan 0.000 0.446 9 V N -0.053 119.838 119.914 -0.037 0.000 2.392 9 V HA -0.256 3.864 4.120 0.000 0.000 0.249 9 V C 2.517 178.595 176.094 -0.027 0.000 1.059 9 V CA 1.864 64.151 62.300 -0.021 0.000 1.051 9 V CB -0.644 31.175 31.823 -0.006 0.000 0.658 9 V HN 0.576 nan 8.190 nan 0.000 0.455 10 L N -0.220 120.966 121.223 -0.062 0.000 2.027 10 L HA -0.115 4.225 4.340 0.000 0.000 0.206 10 L C 2.714 179.565 176.870 -0.032 0.000 1.074 10 L CA 1.577 56.380 54.840 -0.061 0.000 0.745 10 L CB -0.726 41.250 42.059 -0.138 0.000 0.898 10 L HN 0.369 nan 8.230 nan 0.000 0.433 11 A N -0.088 122.708 122.820 -0.039 0.000 1.972 11 A HA -0.267 4.053 4.320 0.000 0.000 0.219 11 A C 2.078 179.662 177.584 0.000 0.000 1.169 11 A CA 1.881 53.907 52.037 -0.017 0.000 0.635 11 A CB -0.438 18.547 19.000 -0.024 0.000 0.810 11 A HN 0.467 nan 8.150 nan 0.000 0.446 12 E N 1.087 121.286 120.200 -0.003 0.000 2.038 12 E HA -0.186 4.164 4.350 0.000 0.000 0.195 12 E C 2.043 178.653 176.600 0.017 0.000 1.000 12 E CA 2.447 58.851 56.400 0.006 0.000 0.803 12 E CB -0.336 29.366 29.700 0.003 0.000 0.750 12 E HN 0.627 nan 8.360 nan 0.000 0.448 13 S N -1.254 114.457 115.700 0.019 0.000 2.502 13 S HA 0.180 4.651 4.470 0.000 0.000 0.215 13 S C 0.673 175.300 174.600 0.045 0.000 1.009 13 S CA 0.177 58.395 58.200 0.030 0.000 0.908 13 S CB -0.020 63.196 63.200 0.025 0.000 0.801 13 S HN 0.342 nan 8.310 nan 0.000 0.505 14 R N 0.168 120.693 120.500 0.041 0.000 3.641 14 R HA -0.097 4.243 4.340 0.000 0.000 0.286 14 R C -1.249 175.098 176.300 0.078 0.000 1.153 14 R CA 0.790 56.925 56.100 0.058 0.000 0.775 14 R CB -2.248 28.096 30.300 0.072 0.000 1.215 14 R HN 0.504 nan 8.270 nan 0.000 0.474 15 L N 0.690 121.951 121.223 0.063 0.000 2.439 15 L HA 0.461 4.801 4.340 0.000 0.000 0.270 15 L C -0.862 176.035 176.870 0.044 0.000 0.972 15 L CA -0.960 53.923 54.840 0.072 0.000 0.836 15 L CB 1.923 44.019 42.059 0.062 0.000 1.255 15 L HN -0.094 nan 8.230 nan 0.000 0.404 16 L N 6.284 127.541 121.223 0.056 0.000 2.366 16 L HA 0.600 4.941 4.340 0.000 0.000 0.266 16 L C -2.504 174.373 176.870 0.012 0.000 1.010 16 L CA -1.711 53.163 54.840 0.057 0.000 0.879 16 L CB 1.261 43.384 42.059 0.107 0.000 1.228 16 L HN 0.201 nan 8.230 nan 0.000 0.439 17 P HA 0.196 nan 4.420 nan 0.000 0.269 17 P C -1.136 176.133 177.300 -0.052 0.000 1.209 17 P CA 0.194 63.218 63.100 -0.126 0.000 0.776 17 P CB 0.550 32.166 31.700 -0.140 0.000 0.876 18 L N 3.107 124.296 121.223 -0.056 0.000 2.325 18 L HA 0.495 4.835 4.340 0.000 0.000 0.281 18 L C -0.405 176.446 176.870 -0.033 0.000 1.004 18 L CA -0.935 53.893 54.840 -0.020 0.000 0.823 18 L CB 1.416 43.485 42.059 0.017 0.000 1.236 18 L HN 0.219 nan 8.230 nan 0.000 0.415 19 L N 3.842 125.044 121.223 -0.035 0.000 2.287 19 L HA 0.545 4.885 4.340 0.000 0.000 0.287 19 L C 0.244 177.097 176.870 -0.028 0.000 1.022 19 L CA 0.129 54.948 54.840 -0.034 0.000 0.814 19 L CB 1.778 43.813 42.059 -0.040 0.000 1.217 19 L HN 0.657 nan 8.230 nan 0.000 0.420 20 T N 2.982 117.525 114.554 -0.017 0.000 2.756 20 T HA 0.603 4.953 4.350 0.000 0.000 0.290 20 T C -0.099 174.593 174.700 -0.013 0.000 0.985 20 T CA -0.627 61.465 62.100 -0.014 0.000 0.955 20 T CB 0.830 69.696 68.868 -0.003 0.000 0.930 20 T HN 0.604 nan 8.240 nan 0.000 0.451 21 V N 2.459 122.363 119.914 -0.017 0.000 2.509 21 V HA 0.634 4.755 4.120 0.000 0.000 0.284 21 V C 0.580 176.667 176.094 -0.011 0.000 1.047 21 V CA -0.916 61.375 62.300 -0.016 0.000 0.952 21 V CB 1.191 33.002 31.823 -0.021 0.000 0.988 21 V HN 0.867 nan 8.190 nan 0.000 0.469 22 R N 2.817 123.312 120.500 -0.009 0.000 2.476 22 R HA 0.452 4.792 4.340 0.000 0.000 0.276 22 R C 0.751 177.047 176.300 -0.006 0.000 0.941 22 R CA 0.510 56.607 56.100 -0.005 0.000 1.088 22 R CB 0.945 31.244 30.300 -0.002 0.000 1.216 22 R HN 1.455 nan 8.270 nan 0.000 0.533 23 G N -0.558 108.238 108.800 -0.008 0.000 2.784 23 G HA2 0.144 4.105 3.960 0.000 0.000 0.686 23 G HA3 0.144 4.105 3.960 0.000 0.000 0.686 23 G C 0.446 175.341 174.900 -0.007 0.000 1.156 23 G CA -0.162 44.933 45.100 -0.008 0.000 0.757 23 G HN 0.373 nan 8.290 nan 0.000 0.642 24 G N 0.106 108.902 108.800 -0.008 0.000 2.199 24 G HA2 -0.103 3.857 3.960 0.000 0.000 0.254 24 G HA3 -0.103 3.857 3.960 0.000 0.000 0.254 24 G C 0.333 175.228 174.900 -0.009 0.000 0.982 24 G CA 1.237 46.332 45.100 -0.007 0.000 0.632 24 G HN 1.447 nan 8.290 nan 0.000 0.529 25 E N 0.941 121.135 120.200 -0.011 0.000 2.398 25 E HA 0.401 4.751 4.350 0.000 0.000 0.263 25 E C 0.103 176.695 176.600 -0.013 0.000 1.046 25 E CA -0.062 56.330 56.400 -0.013 0.000 0.908 25 E CB 0.632 30.323 29.700 -0.016 0.000 0.963 25 E HN 0.193 nan 8.360 nan 0.000 0.431 26 D N 3.149 123.541 120.400 -0.013 0.000 2.508 26 D HA 0.036 4.676 4.640 0.000 0.000 0.224 26 D C 0.466 176.756 176.300 -0.015 0.000 1.171 26 D CA 0.151 54.143 54.000 -0.013 0.000 1.006 26 D CB -0.066 40.727 40.800 -0.012 0.000 1.073 26 D HN 0.434 nan 8.370 nan 0.000 0.513 27 L N 2.104 123.317 121.223 -0.016 0.000 2.046 27 L HA -0.161 4.180 4.340 0.000 0.000 0.208 27 L C 2.351 179.212 176.870 -0.016 0.000 1.077 27 L CA 0.775 55.604 54.840 -0.018 0.000 0.747 27 L CB -0.253 41.795 42.059 -0.019 0.000 0.896 27 L HN 0.397 nan 8.230 nan 0.000 0.432 28 L N -0.457 120.758 121.223 -0.013 0.000 2.093 28 L HA -0.111 4.229 4.340 0.000 0.000 0.208 28 L C 2.684 179.547 176.870 -0.011 0.000 1.085 28 L CA 1.215 56.048 54.840 -0.011 0.000 0.755 28 L CB -1.119 40.934 42.059 -0.009 0.000 0.904 28 L HN 0.323 nan 8.230 nan 0.000 0.435 29 G N 0.038 108.831 108.800 -0.012 0.000 2.418 29 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 29 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 29 G C 1.619 176.510 174.900 -0.015 0.000 1.158 29 G CA 0.399 45.491 45.100 -0.012 0.000 0.771 29 G HN 0.221 nan 8.290 nan 0.000 0.545 30 L N 0.616 121.828 121.223 -0.019 0.000 2.012 30 L HA -0.102 4.238 4.340 0.000 0.000 0.210 30 L C 3.248 180.105 176.870 -0.022 0.000 1.073 30 L CA 1.866 56.691 54.840 -0.024 0.000 0.748 30 L CB -0.525 41.517 42.059 -0.029 0.000 0.891 30 L HN 0.332 nan 8.230 nan 0.000 0.431 31 A N 0.046 122.856 122.820 -0.017 0.000 1.908 31 A HA -0.302 4.018 4.320 0.000 0.000 0.218 31 A C 2.372 179.950 177.584 -0.010 0.000 1.181 31 A CA 2.016 54.045 52.037 -0.012 0.000 0.627 31 A CB -0.688 18.307 19.000 -0.009 0.000 0.818 31 A HN 0.526 nan 8.150 nan 0.000 0.445 32 R N -0.489 120.006 120.500 -0.010 0.000 2.073 32 R HA -0.108 4.233 4.340 0.000 0.000 0.234 32 R C 1.941 178.236 176.300 -0.009 0.000 1.134 32 R CA 1.899 57.995 56.100 -0.007 0.000 0.952 32 R CB -0.468 29.828 30.300 -0.007 0.000 0.850 32 R HN 0.290 nan 8.270 nan 0.000 0.433 33 V N 1.410 121.316 119.914 -0.012 0.000 2.295 33 V HA -0.253 3.867 4.120 0.000 0.000 0.246 33 V C 2.417 178.501 176.094 -0.016 0.000 1.049 33 V CA 1.779 64.071 62.300 -0.014 0.000 1.024 33 V CB -0.421 31.390 31.823 -0.020 0.000 0.648 33 V HN 0.344 nan 8.190 nan 0.000 0.447 34 L N -0.342 120.869 121.223 -0.019 0.000 2.012 34 L HA -0.234 4.106 4.340 0.000 0.000 0.210 34 L C 2.598 179.463 176.870 -0.009 0.000 1.073 34 L CA 1.928 56.756 54.840 -0.019 0.000 0.748 34 L CB -0.682 41.364 42.059 -0.021 0.000 0.891 34 L HN 0.390 nan 8.230 nan 0.000 0.431 35 E N -0.065 120.132 120.200 -0.005 0.000 2.077 35 E HA -0.225 4.125 4.350 0.000 0.000 0.193 35 E C 2.088 178.688 176.600 0.000 0.000 0.989 35 E CA 1.102 57.502 56.400 0.000 0.000 0.800 35 E CB -0.041 29.660 29.700 0.001 0.000 0.746 35 E HN 0.502 nan 8.360 nan 0.000 0.452 36 E N 0.501 120.700 120.200 -0.002 0.000 2.153 36 E HA -0.161 4.190 4.350 0.000 0.000 0.194 36 E C 1.507 178.108 176.600 0.001 0.000 0.988 36 E CA 0.709 57.108 56.400 -0.001 0.000 0.811 36 E CB 0.143 29.842 29.700 -0.002 0.000 0.746 36 E HN 0.156 nan 8.360 nan 0.000 0.466 37 E N -0.649 119.551 120.200 -0.001 0.000 2.479 37 E HA 0.052 4.402 4.350 0.000 0.000 0.193 37 E C 0.912 177.514 176.600 0.004 0.000 1.049 37 E CA 0.511 56.912 56.400 0.001 0.000 0.870 37 E CB 0.886 30.584 29.700 -0.003 0.000 0.944 37 E HN 0.334 nan 8.360 nan 0.000 0.492 38 G N 1.000 109.803 108.800 0.004 0.000 2.149 38 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 38 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 38 G C 0.113 175.018 174.900 0.008 0.000 1.018 38 G CA 0.292 45.396 45.100 0.007 0.000 0.728 38 G HN 0.133 nan 8.290 nan 0.000 0.508 39 V N 0.531 120.447 119.914 0.004 0.000 2.284 39 V HA 0.640 4.760 4.120 0.000 0.000 0.274 39 V C 1.251 177.349 176.094 0.007 0.000 1.023 39 V CA 0.317 62.620 62.300 0.003 0.000 0.808 39 V CB 1.073 32.891 31.823 -0.009 0.000 1.035 39 V HN 0.636 nan 8.190 nan 0.000 0.445 40 G N 2.970 111.779 108.800 0.014 0.000 3.371 40 G HA2 0.535 4.495 3.960 0.000 0.000 0.248 40 G HA3 0.535 4.495 3.960 0.000 0.000 0.248 40 G C 0.375 175.298 174.900 0.039 0.000 1.161 40 G CA 0.654 45.767 45.100 0.020 0.000 0.796 40 G HN 0.808 nan 8.290 nan 0.000 0.539 41 A N -0.158 122.692 122.820 0.050 0.000 2.413 41 A HA 0.854 5.174 4.320 0.000 0.000 0.307 41 A C -1.625 176.013 177.584 0.090 0.000 1.087 41 A CA -0.680 51.420 52.037 0.104 0.000 0.750 41 A CB 2.268 21.348 19.000 0.133 0.000 1.296 41 A HN 0.596 nan 8.150 nan 0.000 0.423 42 L N 0.293 121.581 121.223 0.109 0.000 2.493 42 L HA 0.570 4.911 4.340 0.000 0.000 0.265 42 L C -0.660 176.225 176.870 0.025 0.000 0.954 42 L CA -0.074 54.795 54.840 0.048 0.000 0.844 42 L CB 2.102 44.163 42.059 0.003 0.000 1.302 42 L HN 0.824 nan 8.230 nan 0.000 0.405 43 E N 4.710 124.916 120.200 0.011 0.000 2.156 43 E HA 0.504 4.854 4.350 0.000 0.000 0.279 43 E C -1.301 175.255 176.600 -0.074 0.000 0.965 43 E CA -0.582 55.780 56.400 -0.064 0.000 0.789 43 E CB 1.132 30.832 29.700 0.000 0.000 1.098 43 E HN 0.664 nan 8.360 nan 0.000 0.397 44 I N 4.019 124.523 120.570 -0.110 0.000 2.339 44 I HA 0.153 4.323 4.170 0.000 0.000 0.290 44 I C 0.561 176.628 176.117 -0.083 0.000 0.994 44 I CA -0.706 60.544 61.300 -0.082 0.000 1.191 44 I CB 1.724 39.676 38.000 -0.080 0.000 1.343 44 I HN 0.537 nan 8.210 nan 0.000 0.458 45 T N 4.489 119.006 114.554 -0.061 0.000 2.899 45 T HA 0.403 4.753 4.350 0.000 0.000 0.295 45 T C 0.146 174.814 174.700 -0.053 0.000 1.033 45 T CA -0.514 61.550 62.100 -0.059 0.000 1.084 45 T CB 1.050 69.890 68.868 -0.045 0.000 0.979 45 T HN 0.457 nan 8.240 nan 0.000 0.532 46 L N 2.185 123.377 121.223 -0.053 0.000 3.100 46 L HA 0.334 4.674 4.340 0.000 0.000 0.259 46 L C 1.801 178.651 176.870 -0.035 0.000 1.316 46 L CA -0.526 54.286 54.840 -0.046 0.000 0.992 46 L CB -0.015 42.013 42.059 -0.052 0.000 1.390 46 L HN 0.712 nan 8.230 nan 0.000 0.550 47 R N -0.332 120.151 120.500 -0.028 0.000 2.153 47 R HA 0.005 4.345 4.340 0.000 0.000 0.218 47 R C 0.962 177.252 176.300 -0.016 0.000 1.072 47 R CA 1.017 57.105 56.100 -0.019 0.000 0.990 47 R CB 0.048 30.340 30.300 -0.013 0.000 0.889 47 R HN 0.442 nan 8.270 nan 0.000 0.452 48 T N -3.165 111.378 114.554 -0.018 0.000 2.887 48 T HA 0.183 4.533 4.350 0.000 0.000 0.292 48 T C 0.689 175.377 174.700 -0.019 0.000 1.087 48 T CA -0.911 61.180 62.100 -0.015 0.000 1.009 48 T CB 2.109 70.970 68.868 -0.012 0.000 1.203 48 T HN -0.118 nan 8.240 nan 0.000 0.518 49 E N 0.690 120.880 120.200 -0.017 0.000 2.219 49 E HA -0.136 4.214 4.350 0.000 0.000 0.198 49 E C 1.679 178.267 176.600 -0.020 0.000 0.998 49 E CA 1.639 58.027 56.400 -0.019 0.000 0.818 49 E CB -0.364 29.327 29.700 -0.015 0.000 0.741 49 E HN 0.663 nan 8.360 nan 0.000 0.477 50 K N -0.657 119.732 120.400 -0.018 0.000 2.097 50 K HA -0.070 4.250 4.320 0.000 0.000 0.206 50 K C 2.174 178.759 176.600 -0.024 0.000 1.049 50 K CA 1.041 57.317 56.287 -0.019 0.000 0.933 50 K CB -0.396 32.094 32.500 -0.016 0.000 0.717 50 K HN 0.291 nan 8.250 nan 0.000 0.442 51 G N 1.857 110.641 108.800 -0.028 0.000 2.446 51 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 51 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 51 G C 1.528 176.404 174.900 -0.040 0.000 1.168 51 G CA 0.589 45.668 45.100 -0.036 0.000 0.771 51 G HN 0.108 nan 8.290 nan 0.000 0.551 52 L N 0.130 121.331 121.223 -0.036 0.000 2.083 52 L HA -0.037 4.303 4.340 0.000 0.000 0.209 52 L C 2.934 179.785 176.870 -0.033 0.000 1.083 52 L CA 0.891 55.708 54.840 -0.037 0.000 0.752 52 L CB -0.258 41.782 42.059 -0.033 0.000 0.899 52 L HN 0.142 nan 8.230 nan 0.000 0.433 53 E N 0.146 120.329 120.200 -0.027 0.000 2.150 53 E HA -0.171 4.179 4.350 0.000 0.000 0.193 53 E C 2.245 178.830 176.600 -0.025 0.000 0.985 53 E CA 1.286 57.672 56.400 -0.024 0.000 0.814 53 E CB -0.169 29.519 29.700 -0.020 0.000 0.752 53 E HN 0.465 nan 8.360 nan 0.000 0.466 54 A N 0.931 123.734 122.820 -0.029 0.000 1.929 54 A HA -0.074 4.247 4.320 0.000 0.000 0.216 54 A C 2.369 179.932 177.584 -0.034 0.000 1.176 54 A CA 0.728 52.748 52.037 -0.030 0.000 0.628 54 A CB -0.590 18.391 19.000 -0.032 0.000 0.816 54 A HN 0.169 nan 8.150 nan 0.000 0.444 55 L N -0.541 120.657 121.223 -0.042 0.000 2.012 55 L HA -0.237 4.103 4.340 0.000 0.000 0.210 55 L C 2.602 179.451 176.870 -0.035 0.000 1.073 55 L CA 1.838 56.649 54.840 -0.047 0.000 0.748 55 L CB -0.412 41.612 42.059 -0.059 0.000 0.891 55 L HN 0.357 nan 8.230 nan 0.000 0.431 56 K N -0.122 120.260 120.400 -0.031 0.000 2.063 56 K HA -0.167 4.153 4.320 0.000 0.000 0.208 56 K C 2.146 178.734 176.600 -0.020 0.000 1.048 56 K CA 1.452 57.725 56.287 -0.024 0.000 0.928 56 K CB -0.313 32.174 32.500 -0.022 0.000 0.713 56 K HN 0.297 nan 8.250 nan 0.000 0.442 57 A N 0.769 123.577 122.820 -0.020 0.000 2.070 57 A HA -0.075 4.245 4.320 0.000 0.000 0.220 57 A C 1.808 179.383 177.584 -0.016 0.000 1.159 57 A CA 1.172 53.199 52.037 -0.017 0.000 0.656 57 A CB -0.271 18.719 19.000 -0.017 0.000 0.800 57 A HN 0.193 nan 8.150 nan 0.000 0.453 58 L N -1.881 119.330 121.223 -0.019 0.000 2.693 58 L HA 0.153 4.494 4.340 0.000 0.000 0.235 58 L C 2.209 179.071 176.870 -0.014 0.000 1.127 58 L CA -0.178 54.652 54.840 -0.017 0.000 0.914 58 L CB -0.146 41.900 42.059 -0.021 0.000 1.193 58 L HN 0.302 nan 8.230 nan 0.000 0.502 59 R N 1.247 121.738 120.500 -0.015 0.000 2.159 59 R HA -0.232 4.109 4.340 0.000 0.000 0.252 59 R C 0.773 177.070 176.300 -0.005 0.000 1.144 59 R CA 1.741 57.834 56.100 -0.012 0.000 0.961 59 R CB -0.073 30.220 30.300 -0.012 0.000 0.877 59 R HN 0.189 nan 8.270 nan 0.000 0.444 60 K N -0.560 119.837 120.400 -0.004 0.000 2.726 60 K HA 0.080 4.400 4.320 0.000 0.000 0.209 60 K C 0.955 177.555 176.600 -0.000 0.000 1.082 60 K CA 0.000 56.287 56.287 -0.001 0.000 1.081 60 K CB 1.170 33.669 32.500 -0.002 0.000 0.830 60 K HN 0.119 nan 8.250 nan 0.000 0.470 61 S N -0.939 114.761 115.700 -0.001 0.000 2.489 61 S HA 0.086 4.556 4.470 0.000 0.000 0.228 61 S C 1.637 176.239 174.600 0.003 0.000 0.995 61 S CA 0.571 58.771 58.200 -0.001 0.000 0.934 61 S CB 0.013 63.211 63.200 -0.004 0.000 0.771 61 S HN 0.429 nan 8.310 nan 0.000 0.522 62 G N 0.551 109.355 108.800 0.007 0.000 2.213 62 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 62 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 62 G C -0.059 174.852 174.900 0.018 0.000 0.992 62 G CA -0.019 45.088 45.100 0.011 0.000 0.632 62 G HN 0.491 nan 8.290 nan 0.000 0.511 63 L N 0.832 122.066 121.223 0.019 0.000 2.395 63 L HA 0.597 4.937 4.340 0.000 0.000 0.269 63 L C 0.804 177.706 176.870 0.053 0.000 1.133 63 L CA -0.996 53.863 54.840 0.032 0.000 0.812 63 L CB 1.092 43.166 42.059 0.025 0.000 1.125 63 L HN 0.186 nan 8.230 nan 0.000 0.452 64 L N 3.523 124.798 121.223 0.086 0.000 2.325 64 L HA 0.269 4.609 4.340 0.000 0.000 0.284 64 L C -0.676 176.316 176.870 0.205 0.000 1.089 64 L CA 0.193 55.124 54.840 0.151 0.000 0.836 64 L CB 0.324 42.482 42.059 0.165 0.000 1.184 64 L HN 0.308 nan 8.230 nan 0.000 0.444 65 L N 5.456 126.746 121.223 0.111 0.000 2.275 65 L HA 0.682 5.022 4.340 0.000 0.000 0.288 65 L C 0.719 177.376 176.870 -0.355 0.000 1.046 65 L CA 0.231 55.043 54.840 -0.046 0.000 0.805 65 L CB 1.383 43.401 42.059 -0.069 0.000 1.193 65 L HN 0.706 nan 8.230 nan 0.000 0.426 66 G N 1.739 110.108 108.800 -0.719 0.000 2.417 66 G HA2 0.730 4.690 3.960 0.000 0.000 0.334 66 G HA3 0.730 4.690 3.960 0.000 0.000 0.334 66 G C -1.281 173.225 174.900 -0.656 0.000 1.150 66 G CA -0.542 43.620 45.100 -1.563 0.000 0.923 66 G HN 0.768 nan 8.290 nan 0.000 0.485 67 A N 0.607 123.123 122.820 -0.506 0.000 2.288 67 A HA 0.843 5.163 4.320 0.000 0.000 0.320 67 A C 0.624 178.102 177.584 -0.176 0.000 1.217 67 A CA 0.041 51.927 52.037 -0.251 0.000 0.840 67 A CB 1.070 19.967 19.000 -0.172 0.000 1.179 67 A HN 1.227 nan 8.150 nan 0.000 0.504 68 G N 0.129 108.854 108.800 -0.126 0.000 2.531 68 G HA2 0.505 4.465 3.960 0.000 0.000 0.313 68 G HA3 0.505 4.465 3.960 0.000 0.000 0.313 68 G C 0.330 175.186 174.900 -0.072 0.000 1.238 68 G CA 0.200 45.248 45.100 -0.085 0.000 0.994 68 G HN 1.580 nan 8.290 nan 0.000 0.493 69 T N -2.263 112.248 114.554 -0.072 0.000 4.252 69 T HA -0.222 4.128 4.350 0.000 0.000 0.331 69 T C 0.289 174.966 174.700 -0.038 0.000 0.771 69 T CA 0.583 62.650 62.100 -0.055 0.000 1.939 69 T CB -1.964 66.874 68.868 -0.049 0.000 1.907 69 T HN 0.703 nan 8.240 nan 0.000 0.892 70 V N 1.670 121.571 119.914 -0.021 0.000 2.267 70 V HA 0.238 4.358 4.120 0.000 0.000 0.254 70 V C 1.369 177.453 176.094 -0.017 0.000 1.144 70 V CA 0.039 62.325 62.300 -0.023 0.000 0.992 70 V CB 0.263 32.075 31.823 -0.018 0.000 1.199 70 V HN 0.448 nan 8.190 nan 0.000 0.493 71 R N 2.225 122.710 120.500 -0.026 0.000 2.509 71 R HA 0.279 4.619 4.340 0.000 0.000 0.300 71 R C 0.338 176.622 176.300 -0.027 0.000 0.985 71 R CA 0.109 56.200 56.100 -0.015 0.000 1.092 71 R CB 0.722 31.017 30.300 -0.007 0.000 1.237 71 R HN 0.714 nan 8.270 nan 0.000 0.546 72 S N -2.095 113.576 115.700 -0.048 0.000 2.567 72 S HA 0.319 4.789 4.470 0.000 0.000 0.270 72 S C -2.659 171.893 174.600 -0.079 0.000 1.152 72 S CA -1.280 56.888 58.200 -0.055 0.000 0.835 72 S CB 2.294 65.471 63.200 -0.038 0.000 1.115 72 S HN -0.299 nan 8.310 nan 0.000 0.459 73 P HA -0.089 nan 4.420 nan 0.000 0.216 73 P C 1.344 178.603 177.300 -0.068 0.000 1.153 73 P CA 1.417 64.465 63.100 -0.087 0.000 0.858 73 P CB 0.080 31.738 31.700 -0.071 0.000 0.789 74 K N 0.099 120.467 120.400 -0.052 0.000 2.057 74 K HA -0.169 4.151 4.320 0.000 0.000 0.206 74 K C 2.004 178.577 176.600 -0.045 0.000 1.050 74 K CA 1.450 57.712 56.287 -0.043 0.000 0.935 74 K CB -0.254 32.226 32.500 -0.033 0.000 0.715 74 K HN 0.050 nan 8.250 nan 0.000 0.439 75 E N -0.084 120.088 120.200 -0.047 0.000 2.110 75 E HA -0.206 4.144 4.350 0.000 0.000 0.193 75 E C 1.936 178.501 176.600 -0.058 0.000 0.988 75 E CA 1.087 57.458 56.400 -0.048 0.000 0.804 75 E CB -0.127 29.547 29.700 -0.045 0.000 0.745 75 E HN 0.446 nan 8.360 nan 0.000 0.458 76 A N 1.322 124.099 122.820 -0.073 0.000 1.877 76 A HA -0.265 4.055 4.320 0.000 0.000 0.216 76 A C 2.108 179.651 177.584 -0.067 0.000 1.186 76 A CA 1.846 53.832 52.037 -0.084 0.000 0.620 76 A CB -0.465 18.460 19.000 -0.124 0.000 0.822 76 A HN 0.171 nan 8.150 nan 0.000 0.443 77 E N 0.295 120.459 120.200 -0.060 0.000 2.077 77 E HA -0.061 4.289 4.350 0.000 0.000 0.193 77 E C 1.979 178.554 176.600 -0.041 0.000 0.989 77 E CA 1.626 57.998 56.400 -0.047 0.000 0.800 77 E CB -0.505 29.170 29.700 -0.042 0.000 0.746 77 E HN 0.460 nan 8.360 nan 0.000 0.452 78 A N 0.889 123.684 122.820 -0.042 0.000 1.908 78 A HA -0.083 4.237 4.320 0.000 0.000 0.218 78 A C 2.476 180.034 177.584 -0.043 0.000 1.181 78 A CA 2.243 54.257 52.037 -0.038 0.000 0.627 78 A CB -1.132 17.847 19.000 -0.036 0.000 0.818 78 A HN 0.404 nan 8.150 nan 0.000 0.445 79 A N -0.215 122.574 122.820 -0.051 0.000 1.883 79 A HA -0.081 4.239 4.320 0.000 0.000 0.217 79 A C 2.180 179.730 177.584 -0.058 0.000 1.186 79 A CA 1.577 53.577 52.037 -0.061 0.000 0.624 79 A CB -0.638 18.316 19.000 -0.075 0.000 0.822 79 A HN 0.486 nan 8.150 nan 0.000 0.444 80 L N -0.828 120.365 121.223 -0.049 0.000 2.083 80 L HA -0.195 4.146 4.340 0.000 0.000 0.209 80 L C 2.536 179.388 176.870 -0.031 0.000 1.083 80 L CA 1.614 56.431 54.840 -0.037 0.000 0.752 80 L CB -0.633 41.409 42.059 -0.029 0.000 0.899 80 L HN 0.486 nan 8.230 nan 0.000 0.433 81 E N 0.113 120.295 120.200 -0.030 0.000 2.204 81 E HA -0.140 4.210 4.350 0.000 0.000 0.194 81 E C 2.142 178.726 176.600 -0.026 0.000 0.989 81 E CA 0.922 57.307 56.400 -0.025 0.000 0.824 81 E CB -0.050 29.636 29.700 -0.024 0.000 0.756 81 E HN 0.477 nan 8.360 nan 0.000 0.477 82 A N 0.131 122.931 122.820 -0.032 0.000 2.123 82 A HA 0.197 4.518 4.320 0.000 0.000 0.214 82 A C 1.743 179.306 177.584 -0.034 0.000 1.152 82 A CA 1.075 53.092 52.037 -0.033 0.000 0.728 82 A CB 0.105 19.082 19.000 -0.039 0.000 0.814 82 A HN 0.351 nan 8.150 nan 0.000 0.464 83 G N -2.619 106.159 108.800 -0.036 0.000 2.273 83 G HA2 0.249 4.210 3.960 0.000 0.000 0.162 83 G HA3 0.249 4.210 3.960 0.000 0.000 0.162 83 G C 0.324 175.197 174.900 -0.045 0.000 1.006 83 G CA -0.027 45.053 45.100 -0.033 0.000 0.704 83 G HN 1.334 nan 8.290 nan 0.000 0.487 84 A N 0.463 123.242 122.820 -0.068 0.000 2.511 84 A HA 0.719 5.039 4.320 0.000 0.000 0.242 84 A C 1.524 179.075 177.584 -0.054 0.000 1.069 84 A CA 1.301 53.273 52.037 -0.108 0.000 0.763 84 A CB 0.750 19.660 19.000 -0.149 0.000 1.001 84 A HN 1.667 nan 8.150 nan 0.000 0.498 85 A N 2.320 125.124 122.820 -0.027 0.000 2.147 85 A HA 0.522 4.842 4.320 0.000 0.000 0.211 85 A C 0.382 178.091 177.584 0.208 0.000 1.160 85 A CA 0.944 53.038 52.037 0.095 0.000 0.781 85 A CB -0.171 18.929 19.000 0.167 0.000 0.842 85 A HN 1.549 nan 8.150 nan 0.000 0.475 86 F N -3.248 116.712 119.950 0.016 0.000 2.686 86 F HA 0.770 5.297 4.527 0.000 0.000 0.311 86 F C -1.487 174.341 175.800 0.046 0.000 1.128 86 F CA -1.568 56.452 58.000 0.034 0.000 0.946 86 F CB 0.930 39.948 39.000 0.030 0.000 1.336 86 F HN -0.164 nan 8.300 nan 0.000 0.457 87 L N 2.545 123.912 121.223 0.240 0.000 2.381 87 L HA 0.867 5.207 4.340 0.000 0.000 0.268 87 L C -1.186 175.866 176.870 0.303 0.000 0.997 87 L CA -1.278 53.648 54.840 0.144 0.000 0.818 87 L CB 2.194 44.340 42.059 0.146 0.000 1.310 87 L HN 0.627 nan 8.230 nan 0.000 0.416 88 V N 0.840 120.860 119.914 0.177 0.000 2.760 88 V HA 0.658 4.779 4.120 0.000 0.000 0.309 88 V C -0.421 175.748 176.094 0.125 0.000 1.077 88 V CA -0.495 61.900 62.300 0.158 0.000 0.910 88 V CB 2.157 34.038 31.823 0.096 0.000 1.008 88 V HN 0.901 nan 8.190 nan 0.000 0.424 89 S N 4.089 119.868 115.700 0.132 0.000 2.599 89 S HA 0.677 5.147 4.470 0.000 0.000 0.287 89 S C -2.259 172.323 174.600 -0.030 0.000 1.105 89 S CA -1.512 56.738 58.200 0.084 0.000 0.899 89 S CB 2.567 65.903 63.200 0.226 0.000 1.100 89 S HN 0.439 nan 8.310 nan 0.000 0.482 90 P HA 0.177 nan 4.420 nan 0.000 0.219 90 P C 0.722 178.062 177.300 0.067 0.000 1.150 90 P CA 1.140 64.153 63.100 -0.144 0.000 0.814 90 P CB -0.264 31.363 31.700 -0.121 0.000 0.787 91 G N -0.741 108.098 108.800 0.065 0.000 2.818 91 G HA2 0.510 4.471 3.960 0.000 0.000 0.286 91 G HA3 0.510 4.471 3.960 0.000 0.000 0.286 91 G C -1.650 173.294 174.900 0.074 0.000 1.364 91 G CA -0.579 44.560 45.100 0.065 0.000 0.938 91 G HN 0.119 nan 8.290 nan 0.000 0.490 92 L N 0.109 121.366 121.223 0.058 0.000 2.360 92 L HA 0.563 4.904 4.340 0.000 0.000 0.276 92 L C -0.599 176.349 176.870 0.130 0.000 1.121 92 L CA -0.066 54.828 54.840 0.090 0.000 0.845 92 L CB 0.219 42.301 42.059 0.038 0.000 1.143 92 L HN 0.275 nan 8.230 nan 0.000 0.452 93 L N 5.789 127.147 121.223 0.225 0.000 2.388 93 L HA 0.304 4.645 4.340 0.000 0.000 0.267 93 L C 1.077 178.004 176.870 0.094 0.000 0.995 93 L CA -0.339 54.571 54.840 0.118 0.000 0.864 93 L CB 1.606 43.703 42.059 0.062 0.000 1.216 93 L HN 0.776 nan 8.230 nan 0.000 0.430 94 E N 1.021 121.259 120.200 0.063 0.000 2.160 94 E HA -0.223 4.128 4.350 0.000 0.000 0.195 94 E C 0.872 177.470 176.600 -0.004 0.000 0.991 94 E CA 1.245 57.674 56.400 0.048 0.000 0.810 94 E CB 0.272 29.991 29.700 0.031 0.000 0.742 94 E HN 0.519 nan 8.360 nan 0.000 0.466 95 E N 0.645 120.825 120.200 -0.033 0.000 2.216 95 E HA -0.042 4.309 4.350 0.000 0.000 0.192 95 E C 2.280 178.804 176.600 -0.126 0.000 0.988 95 E CA 0.737 57.101 56.400 -0.061 0.000 0.834 95 E CB -0.038 29.633 29.700 -0.048 0.000 0.772 95 E HN 0.250 nan 8.360 nan 0.000 0.479 96 V N 1.528 121.318 119.914 -0.207 0.000 2.358 96 V HA -0.203 3.918 4.120 0.000 0.000 0.246 96 V C 2.398 178.169 176.094 -0.539 0.000 1.047 96 V CA 1.654 63.701 62.300 -0.421 0.000 1.035 96 V CB -0.823 30.633 31.823 -0.611 0.000 0.658 96 V HN 0.227 nan 8.190 nan 0.000 0.452 97 A N 0.148 122.736 122.820 -0.387 0.000 1.940 97 A HA -0.166 4.154 4.320 0.000 0.000 0.219 97 A C 2.427 179.980 177.584 -0.051 0.000 1.176 97 A CA 2.201 54.197 52.037 -0.068 0.000 0.631 97 A CB -0.755 18.362 19.000 0.195 0.000 0.814 97 A HN 0.572 nan 8.150 nan 0.000 0.446 98 A N -0.375 122.408 122.820 -0.062 0.000 1.902 98 A HA -0.045 4.275 4.320 0.000 0.000 0.217 98 A C 2.152 179.704 177.584 -0.054 0.000 1.181 98 A CA 1.558 53.571 52.037 -0.040 0.000 0.623 98 A CB -0.552 18.427 19.000 -0.036 0.000 0.818 98 A HN 0.543 nan 8.150 nan 0.000 0.443 99 L N -0.264 120.904 121.223 -0.090 0.000 2.046 99 L HA -0.143 4.198 4.340 0.000 0.000 0.208 99 L C 2.627 179.455 176.870 -0.070 0.000 1.077 99 L CA 2.509 57.299 54.840 -0.083 0.000 0.747 99 L CB -1.327 40.666 42.059 -0.110 0.000 0.896 99 L HN 0.401 nan 8.230 nan 0.000 0.432 100 A N -0.627 122.137 122.820 -0.093 0.000 1.902 100 A HA -0.251 4.069 4.320 0.000 0.000 0.217 100 A C 2.205 179.793 177.584 0.007 0.000 1.181 100 A CA 1.570 53.588 52.037 -0.032 0.000 0.623 100 A CB -0.651 18.349 19.000 0.000 0.000 0.818 100 A HN 0.613 nan 8.150 nan 0.000 0.443 101 Q N -0.231 119.574 119.800 0.008 0.000 2.084 101 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 101 Q C 2.280 178.282 176.000 0.003 0.000 0.978 101 Q CA 1.807 57.618 55.803 0.015 0.000 0.844 101 Q CB -0.420 28.328 28.738 0.016 0.000 0.898 101 Q HN 0.576 nan 8.270 nan 0.000 0.426 102 A N 1.060 123.875 122.820 -0.008 0.000 1.933 102 A HA -0.147 4.173 4.320 0.000 0.000 0.218 102 A C 1.919 179.499 177.584 -0.007 0.000 1.175 102 A CA 1.227 53.258 52.037 -0.009 0.000 0.628 102 A CB -0.262 18.727 19.000 -0.017 0.000 0.814 102 A HN 0.237 nan 8.150 nan 0.000 0.444 103 R N -1.215 119.281 120.500 -0.007 0.000 2.317 103 R HA 0.156 4.496 4.340 0.000 0.000 0.208 103 R C 1.102 177.407 176.300 0.008 0.000 0.914 103 R CA 0.660 56.758 56.100 -0.003 0.000 1.060 103 R CB -0.615 29.680 30.300 -0.009 0.000 1.015 103 R HN 0.810 nan 8.270 nan 0.000 0.498 104 G N 1.749 110.556 108.800 0.013 0.000 2.246 104 G HA2 -0.260 3.701 3.960 0.000 0.000 0.273 104 G HA3 -0.260 3.701 3.960 0.000 0.000 0.273 104 G C 0.137 175.057 174.900 0.033 0.000 1.055 104 G CA 0.541 45.653 45.100 0.020 0.000 0.851 104 G HN 0.282 nan 8.290 nan 0.000 0.500 105 V N -3.286 116.655 119.914 0.045 0.000 2.769 105 V HA 0.916 5.036 4.120 0.000 0.000 0.312 105 V C -2.083 174.075 176.094 0.106 0.000 1.061 105 V CA -3.039 59.306 62.300 0.074 0.000 0.931 105 V CB 2.127 33.996 31.823 0.076 0.000 1.010 105 V HN 0.055 nan 8.190 nan 0.000 0.433 106 P HA 0.271 nan 4.420 nan 0.000 0.268 106 P C -1.590 175.859 177.300 0.249 0.000 1.205 106 P CA 0.306 63.490 63.100 0.139 0.000 0.771 106 P CB 0.061 31.809 31.700 0.081 0.000 0.858 107 Y N 3.233 123.569 120.300 0.060 0.000 2.338 107 Y HA 0.504 5.055 4.550 0.000 0.000 0.333 107 Y C -1.726 174.203 175.900 0.049 0.000 0.968 107 Y CA -1.385 56.754 58.100 0.065 0.000 1.123 107 Y CB 0.920 39.399 38.460 0.031 0.000 1.165 107 Y HN 0.103 nan 8.280 nan 0.000 0.452 108 L N 9.713 130.830 121.223 -0.176 0.000 2.321 108 L HA 0.492 4.832 4.340 0.000 0.000 0.272 108 L C -2.330 174.241 176.870 -0.499 0.000 1.050 108 L CA -1.637 53.027 54.840 -0.293 0.000 0.893 108 L CB 0.947 42.979 42.059 -0.046 0.000 1.272 108 L HN 0.479 nan 8.230 nan 0.000 0.435 109 P HA 0.190 nan 4.420 nan 0.000 0.277 109 P C 0.100 177.293 177.300 -0.178 0.000 1.240 109 P CA -0.342 62.425 63.100 -0.555 0.000 0.798 109 P CB 1.196 32.593 31.700 -0.505 0.000 0.979 110 G N 1.026 109.793 108.800 -0.054 0.000 2.403 110 G HA2 0.501 4.462 3.960 0.000 0.000 0.259 110 G HA3 0.501 4.462 3.960 0.000 0.000 0.259 110 G C -0.145 174.769 174.900 0.022 0.000 1.244 110 G CA -0.353 44.770 45.100 0.038 0.000 0.849 110 G HN 0.494 nan 8.290 nan 0.000 0.532 111 V N 0.792 120.733 119.914 0.046 0.000 3.102 111 V HA 0.718 4.838 4.120 0.000 0.000 0.312 111 V C 0.227 176.263 176.094 -0.097 0.000 1.135 111 V CA -0.945 61.362 62.300 0.011 0.000 1.022 111 V CB 1.794 33.666 31.823 0.081 0.000 1.056 111 V HN 0.624 nan 8.190 nan 0.000 0.436 112 L N 0.428 121.564 121.223 -0.145 0.000 2.746 112 L HA 0.293 4.633 4.340 0.000 0.000 0.230 112 L C 1.256 178.209 176.870 0.137 0.000 1.034 112 L CA 0.960 55.636 54.840 -0.272 0.000 0.922 112 L CB 0.861 42.531 42.059 -0.649 0.000 1.496 112 L HN 1.011 nan 8.230 nan 0.000 0.498 113 T N -3.249 111.346 114.554 0.069 0.000 2.927 113 T HA 0.330 4.680 4.350 0.000 0.000 0.281 113 T C -2.112 172.659 174.700 0.120 0.000 0.998 113 T CA -1.800 60.393 62.100 0.154 0.000 1.019 113 T CB 1.717 70.624 68.868 0.064 0.000 1.061 113 T HN -0.228 nan 8.240 nan 0.000 0.518 114 P HA -0.039 nan 4.420 nan 0.000 0.216 114 P C 1.561 178.888 177.300 0.044 0.000 1.150 114 P CA 1.063 64.225 63.100 0.104 0.000 0.837 114 P CB -0.198 31.664 31.700 0.270 0.000 0.786 115 T N -0.444 114.142 114.554 0.054 0.000 2.746 115 T HA -0.169 4.182 4.350 0.000 0.000 0.267 115 T C 1.598 176.284 174.700 -0.024 0.000 1.039 115 T CA 1.387 63.502 62.100 0.024 0.000 1.142 115 T CB -0.663 68.223 68.868 0.031 0.000 0.866 115 T HN 0.338 nan 8.240 nan 0.000 0.444 116 E N 0.377 120.558 120.200 -0.031 0.000 2.106 116 E HA -0.073 4.277 4.350 0.000 0.000 0.192 116 E C 2.377 178.915 176.600 -0.103 0.000 0.984 116 E CA 0.775 57.146 56.400 -0.047 0.000 0.806 116 E CB -0.211 29.471 29.700 -0.030 0.000 0.750 116 E HN 0.237 nan 8.360 nan 0.000 0.458 117 V N 1.914 121.715 119.914 -0.188 0.000 2.287 117 V HA -0.256 3.864 4.120 0.000 0.000 0.248 117 V C 2.219 178.095 176.094 -0.362 0.000 1.053 117 V CA 1.743 63.817 62.300 -0.376 0.000 1.027 117 V CB -0.433 30.864 31.823 -0.877 0.000 0.646 117 V HN 0.226 nan 8.190 nan 0.000 0.447 118 E N -0.050 119.982 120.200 -0.280 0.000 2.077 118 E HA -0.232 4.119 4.350 0.000 0.000 0.193 118 E C 2.343 178.889 176.600 -0.089 0.000 0.989 118 E CA 1.209 57.525 56.400 -0.140 0.000 0.800 118 E CB -0.300 29.387 29.700 -0.022 0.000 0.746 118 E HN 0.531 nan 8.360 nan 0.000 0.452 119 R N 0.599 121.056 120.500 -0.071 0.000 2.081 119 R HA -0.102 4.238 4.340 0.000 0.000 0.235 119 R C 2.259 178.530 176.300 -0.048 0.000 1.131 119 R CA 1.336 57.411 56.100 -0.041 0.000 0.960 119 R CB -0.151 30.134 30.300 -0.025 0.000 0.856 119 R HN 0.122 nan 8.270 nan 0.000 0.436 120 A N 1.002 123.775 122.820 -0.079 0.000 1.902 120 A HA -0.147 4.173 4.320 0.000 0.000 0.217 120 A C 2.180 179.710 177.584 -0.089 0.000 1.181 120 A CA 1.224 53.210 52.037 -0.085 0.000 0.623 120 A CB -0.571 18.352 19.000 -0.128 0.000 0.818 120 A HN 0.353 nan 8.150 nan 0.000 0.443 121 L N -0.783 120.370 121.223 -0.117 0.000 2.083 121 L HA -0.200 4.140 4.340 0.000 0.000 0.209 121 L C 3.011 179.850 176.870 -0.051 0.000 1.083 121 L CA 0.990 55.772 54.840 -0.097 0.000 0.752 121 L CB -0.425 41.570 42.059 -0.107 0.000 0.899 121 L HN 0.444 nan 8.230 nan 0.000 0.433 122 A N -0.366 122.431 122.820 -0.039 0.000 2.070 122 A HA -0.105 4.215 4.320 0.000 0.000 0.220 122 A C 1.997 179.575 177.584 -0.009 0.000 1.159 122 A CA 1.144 53.171 52.037 -0.017 0.000 0.656 122 A CB -0.515 18.479 19.000 -0.011 0.000 0.800 122 A HN 0.442 nan 8.150 nan 0.000 0.453 123 L N -1.306 119.912 121.223 -0.009 0.000 2.611 123 L HA 0.246 4.586 4.340 0.000 0.000 0.229 123 L C 1.502 178.376 176.870 0.008 0.000 1.137 123 L CA 0.430 55.276 54.840 0.010 0.000 0.901 123 L CB -0.158 41.920 42.059 0.033 0.000 1.098 123 L HN 0.528 nan 8.230 nan 0.000 0.456 124 G N 0.778 109.572 108.800 -0.011 0.000 2.136 124 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 124 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 124 G C 0.015 174.898 174.900 -0.028 0.000 0.989 124 G CA -0.220 44.871 45.100 -0.015 0.000 0.682 124 G HN 0.248 nan 8.290 nan 0.000 0.522 125 L N 1.180 122.374 121.223 -0.049 0.000 2.272 125 L HA 0.605 4.945 4.340 0.000 0.000 0.289 125 L C 1.226 178.015 176.870 -0.134 0.000 1.032 125 L CA 0.025 54.815 54.840 -0.083 0.000 0.810 125 L CB 1.838 43.838 42.059 -0.098 0.000 1.205 125 L HN 0.302 nan 8.230 nan 0.000 0.422 126 S N 0.621 116.235 115.700 -0.143 0.000 2.666 126 S HA 0.361 4.832 4.470 0.000 0.000 0.239 126 S C 0.362 174.816 174.600 -0.245 0.000 1.031 126 S CA -0.160 57.926 58.200 -0.189 0.000 1.015 126 S CB 0.820 63.941 63.200 -0.132 0.000 0.981 126 S HN 0.540 nan 8.310 nan 0.000 0.547 127 A N 2.163 124.855 122.820 -0.214 0.000 2.267 127 A HA 0.786 5.106 4.320 0.000 0.000 0.315 127 A C -0.621 176.827 177.584 -0.228 0.000 1.297 127 A CA -0.616 51.288 52.037 -0.222 0.000 0.865 127 A CB 0.399 19.304 19.000 -0.158 0.000 1.165 127 A HN 0.519 nan 8.150 nan 0.000 0.513 128 L N 1.967 123.026 121.223 -0.274 0.000 2.381 128 L HA 0.523 4.863 4.340 0.000 0.000 0.268 128 L C 0.180 177.089 176.870 0.066 0.000 0.997 128 L CA -0.879 53.866 54.840 -0.159 0.000 0.818 128 L CB 2.161 44.099 42.059 -0.201 0.000 1.310 128 L HN 0.779 nan 8.230 nan 0.000 0.416 129 K N 1.738 122.192 120.400 0.090 0.000 2.237 129 K HA 0.297 4.617 4.320 0.000 0.000 0.270 129 K C -1.379 175.443 176.600 0.370 0.000 1.015 129 K CA -0.225 56.185 56.287 0.206 0.000 0.949 129 K CB 0.845 33.410 32.500 0.108 0.000 0.976 129 K HN 0.454 nan 8.250 nan 0.000 0.472 130 F N 6.192 126.307 119.950 0.274 0.000 2.382 130 F HA 0.440 4.967 4.527 0.000 0.000 0.361 130 F C -1.756 174.189 175.800 0.241 0.000 1.109 130 F CA -0.832 57.310 58.000 0.236 0.000 1.031 130 F CB 0.625 39.721 39.000 0.160 0.000 1.234 130 F HN 0.520 nan 8.300 nan 0.000 0.445 131 F N 8.821 128.555 119.950 -0.360 0.000 2.596 131 F HA 0.641 5.168 4.527 0.000 0.000 0.311 131 F C -2.896 172.749 175.800 -0.259 0.000 1.116 131 F CA -2.364 55.530 58.000 -0.176 0.000 0.957 131 F CB 1.951 40.924 39.000 -0.045 0.000 1.250 131 F HN 0.217 nan 8.300 nan 0.000 0.444 132 P HA 0.317 nan 4.420 nan 0.000 0.287 132 P C -0.411 176.809 177.300 -0.133 0.000 1.281 132 P CA -0.116 62.475 63.100 -0.849 0.000 0.781 132 P CB 1.599 32.775 31.700 -0.874 0.000 0.903 133 A N 4.258 127.135 122.820 0.095 0.000 1.854 133 A HA -0.135 4.185 4.320 0.000 0.000 0.214 133 A C 1.991 179.745 177.584 0.282 0.000 1.192 133 A CA 1.209 53.467 52.037 0.368 0.000 0.611 133 A CB -0.889 18.357 19.000 0.409 0.000 0.832 133 A HN 0.463 nan 8.150 nan 0.000 0.442 134 E N -0.466 119.812 120.200 0.131 0.000 2.072 134 E HA -0.097 4.253 4.350 0.000 0.000 0.191 134 E C -0.209 176.376 176.600 -0.025 0.000 0.985 134 E CA 1.413 57.829 56.400 0.027 0.000 0.801 134 E CB -1.524 28.128 29.700 -0.079 0.000 0.750 134 E HN 0.453 nan 8.360 nan 0.000 0.452 135 P HA -0.092 nan 4.420 nan 0.000 0.220 135 P C 0.580 177.684 177.300 -0.327 0.000 1.148 135 P CA 0.915 63.883 63.100 -0.219 0.000 0.803 135 P CB -0.075 31.453 31.700 -0.286 0.000 0.782 136 F N -0.572 119.358 119.950 -0.034 0.000 2.730 136 F HA 0.190 4.717 4.527 0.000 0.000 0.295 136 F C 0.659 176.519 175.800 0.099 0.000 1.143 136 F CA -0.079 57.932 58.000 0.018 0.000 1.367 136 F CB -0.373 38.600 39.000 -0.044 0.000 0.970 136 F HN -0.219 nan 8.300 nan 0.000 0.514 137 Q N -0.356 119.521 119.800 0.129 0.000 2.463 137 Q HA -0.201 4.139 4.340 0.000 0.000 0.299 137 Q C 1.647 177.654 176.000 0.012 0.000 1.353 137 Q CA 0.606 56.429 55.803 0.034 0.000 0.828 137 Q CB -1.872 26.865 28.738 -0.001 0.000 1.157 137 Q HN 0.685 nan 8.270 nan 0.000 0.436 138 G N -0.022 108.850 108.800 0.119 0.000 2.513 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 138 G C 1.313 176.020 174.900 -0.321 0.000 1.160 138 G CA 1.163 46.258 45.100 -0.008 0.000 0.767 138 G HN 0.349 nan 8.290 nan 0.000 0.571 139 V N 0.524 120.196 119.914 -0.403 0.000 2.295 139 V HA -0.172 3.948 4.120 0.000 0.000 0.246 139 V C 2.933 178.795 176.094 -0.387 0.000 1.049 139 V CA 2.204 64.177 62.300 -0.544 0.000 1.024 139 V CB -0.483 30.959 31.823 -0.636 0.000 0.648 139 V HN 0.325 nan 8.190 nan 0.000 0.447 140 R N -0.533 119.783 120.500 -0.307 0.000 2.092 140 R HA -0.084 4.257 4.340 0.000 0.000 0.231 140 R C 2.207 178.316 176.300 -0.318 0.000 1.119 140 R CA 1.194 57.138 56.100 -0.260 0.000 0.970 140 R CB -0.448 29.743 30.300 -0.182 0.000 0.864 140 R HN 0.407 nan 8.270 nan 0.000 0.440 141 V N 1.434 121.104 119.914 -0.406 0.000 2.307 141 V HA -0.212 3.908 4.120 0.000 0.000 0.245 141 V C 2.253 177.780 176.094 -0.945 0.000 1.045 141 V CA 1.613 63.518 62.300 -0.659 0.000 1.024 141 V CB -0.408 31.030 31.823 -0.641 0.000 0.651 141 V HN 0.284 nan 8.190 nan 0.000 0.449 142 L N -0.229 120.473 121.223 -0.868 0.000 2.131 142 L HA -0.170 4.170 4.340 0.000 0.000 0.210 142 L C 2.725 179.394 176.870 -0.336 0.000 1.092 142 L CA 1.367 55.785 54.840 -0.703 0.000 0.759 142 L CB -0.609 41.111 42.059 -0.566 0.000 0.903 142 L HN 0.290 nan 8.230 nan 0.000 0.435 143 R N 1.054 121.377 120.500 -0.295 0.000 2.073 143 R HA -0.142 4.198 4.340 0.000 0.000 0.234 143 R C 2.233 178.465 176.300 -0.114 0.000 1.134 143 R CA 1.868 57.865 56.100 -0.172 0.000 0.952 143 R CB -0.731 29.458 30.300 -0.184 0.000 0.850 143 R HN 0.286 nan 8.270 nan 0.000 0.433 144 A N -0.552 122.172 122.820 -0.159 0.000 1.933 144 A HA -0.142 4.178 4.320 0.000 0.000 0.218 144 A C 1.875 179.530 177.584 0.118 0.000 1.175 144 A CA 1.402 53.406 52.037 -0.054 0.000 0.628 144 A CB -0.780 18.171 19.000 -0.082 0.000 0.814 144 A HN 0.460 nan 8.150 nan 0.000 0.444 145 Y N -0.284 119.987 120.300 -0.048 0.000 2.439 145 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 145 Y C 2.827 178.814 175.900 0.145 0.000 1.130 145 Y CA -0.139 58.021 58.100 0.100 0.000 1.254 145 Y CB -1.253 37.286 38.460 0.132 0.000 1.000 145 Y HN 0.354 nan 8.280 nan 0.000 0.554 146 A N 0.111 123.061 122.820 0.217 0.000 1.940 146 A HA -0.244 4.076 4.320 0.000 0.000 0.219 146 A C 2.300 179.950 177.584 0.111 0.000 1.176 146 A CA 1.958 54.095 52.037 0.166 0.000 0.631 146 A CB -0.572 18.477 19.000 0.082 0.000 0.814 146 A HN 0.501 nan 8.150 nan 0.000 0.446 147 E N -0.682 119.555 120.200 0.061 0.000 2.076 147 E HA -0.052 4.298 4.350 0.000 0.000 0.190 147 E C 1.633 178.213 176.600 -0.034 0.000 0.979 147 E CA 1.181 57.586 56.400 0.009 0.000 0.807 147 E CB 0.070 29.762 29.700 -0.014 0.000 0.761 147 E HN 0.322 nan 8.360 nan 0.000 0.454 148 V N 0.115 119.972 119.914 -0.095 0.000 2.825 148 V HA 0.003 4.123 4.120 0.000 0.000 0.246 148 V C 0.226 176.062 176.094 -0.431 0.000 1.068 148 V CA 0.754 62.852 62.300 -0.338 0.000 1.088 148 V CB 0.058 31.555 31.823 -0.544 0.000 0.733 148 V HN 0.177 nan 8.190 nan 0.000 0.468 149 F N 1.069 121.064 119.950 0.076 0.000 2.542 149 F HA 0.400 4.927 4.527 0.000 0.000 0.323 149 F C -1.527 174.325 175.800 0.088 0.000 1.411 149 F CA -2.603 55.435 58.000 0.063 0.000 1.124 149 F CB 0.512 39.554 39.000 0.070 0.000 1.331 149 F HN 0.082 nan 8.300 nan 0.000 0.560 150 P HA -0.175 nan 4.420 nan 0.000 0.226 150 P C 1.082 178.444 177.300 0.103 0.000 1.153 150 P CA 1.221 64.400 63.100 0.132 0.000 0.777 150 P CB 0.256 32.001 31.700 0.074 0.000 0.794 151 E N 0.227 120.485 120.200 0.096 0.000 2.481 151 E HA 0.024 4.374 4.350 0.000 0.000 0.195 151 E C 0.165 176.755 176.600 -0.018 0.000 1.047 151 E CA 0.262 56.685 56.400 0.037 0.000 0.867 151 E CB -0.349 29.370 29.700 0.032 0.000 0.858 151 E HN 0.070 nan 8.360 nan 0.000 0.513 152 V N 2.582 122.483 119.914 -0.021 0.000 2.483 152 V HA 0.369 4.489 4.120 0.000 0.000 0.295 152 V C 0.228 176.180 176.094 -0.237 0.000 1.035 152 V CA -0.901 61.263 62.300 -0.226 0.000 0.896 152 V CB 1.547 33.129 31.823 -0.401 0.000 0.986 152 V HN 0.248 nan 8.190 nan 0.000 0.447 153 R N 2.934 123.236 120.500 -0.330 0.000 2.637 153 R HA 0.766 5.106 4.340 0.000 0.000 0.291 153 R C -1.767 174.335 176.300 -0.330 0.000 0.963 153 R CA -0.562 55.431 56.100 -0.178 0.000 0.901 153 R CB 1.598 31.856 30.300 -0.070 0.000 1.160 153 R HN 0.408 nan 8.270 nan 0.000 0.457 154 F N 1.351 121.338 119.950 0.062 0.000 2.538 154 F HA 0.456 4.983 4.527 0.000 0.000 0.325 154 F C -0.026 175.824 175.800 0.083 0.000 1.066 154 F CA -1.094 56.960 58.000 0.090 0.000 0.946 154 F CB 2.200 41.273 39.000 0.121 0.000 1.199 154 F HN 0.305 nan 8.300 nan 0.000 0.473 155 L N 5.388 126.795 121.223 0.307 0.000 2.435 155 L HA 0.408 4.748 4.340 0.000 0.000 0.253 155 L C -2.429 174.597 176.870 0.260 0.000 1.087 155 L CA -2.046 52.919 54.840 0.208 0.000 0.950 155 L CB 0.887 43.024 42.059 0.130 0.000 1.304 155 L HN 0.248 nan 8.230 nan 0.000 0.453 156 P HA 0.123 nan 4.420 nan 0.000 0.271 156 P C -0.635 176.760 177.300 0.159 0.000 1.216 156 P CA 0.138 63.392 63.100 0.257 0.000 0.771 156 P CB 1.158 32.917 31.700 0.098 0.000 0.864 157 T N -0.604 114.109 114.554 0.264 0.000 2.933 157 T HA 0.688 5.038 4.350 0.000 0.000 0.305 157 T C -0.376 174.549 174.700 0.375 0.000 1.092 157 T CA -0.418 61.843 62.100 0.270 0.000 1.008 157 T CB 1.205 70.224 68.868 0.253 0.000 1.102 157 T HN 0.671 nan 8.240 nan 0.000 0.469 158 G N 0.309 109.293 108.800 0.306 0.000 2.881 158 G HA2 0.458 4.418 3.960 0.000 0.000 0.597 158 G HA3 0.458 4.418 3.960 0.000 0.000 0.597 158 G C 0.764 175.754 174.900 0.151 0.000 1.188 158 G CA 0.374 45.644 45.100 0.283 0.000 1.218 158 G HN 2.391 nan 8.290 nan 0.000 0.544 159 G N 0.209 109.102 108.800 0.155 0.000 2.148 159 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 159 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 159 G C 0.620 175.576 174.900 0.094 0.000 0.981 159 G CA 0.505 45.671 45.100 0.109 0.000 0.670 159 G HN 1.486 nan 8.290 nan 0.000 0.528 160 I N 0.525 121.141 120.570 0.078 0.000 2.575 160 I HA 0.384 4.554 4.170 0.000 0.000 0.285 160 I C 0.572 176.539 176.117 -0.250 0.000 1.085 160 I CA 0.061 61.343 61.300 -0.030 0.000 1.403 160 I CB 0.932 38.817 38.000 -0.192 0.000 1.409 160 I HN -0.091 nan 8.210 nan 0.000 0.557 161 K N 4.325 124.557 120.400 -0.281 0.000 2.444 161 K HA 0.236 4.556 4.320 0.000 0.000 0.252 161 K C 0.510 176.598 176.600 -0.854 0.000 0.993 161 K CA -0.758 55.129 56.287 -0.666 0.000 0.847 161 K CB 1.932 34.215 32.500 -0.361 0.000 1.340 161 K HN 0.527 nan 8.250 nan 0.000 0.446 162 E N 1.496 121.224 120.200 -0.787 0.000 2.097 162 E HA -0.236 4.114 4.350 0.000 0.000 0.196 162 E C 1.157 177.566 176.600 -0.317 0.000 1.000 162 E CA 1.700 57.853 56.400 -0.412 0.000 0.804 162 E CB 0.361 29.997 29.700 -0.106 0.000 0.740 162 E HN 0.527 nan 8.360 nan 0.000 0.454 163 E N -0.246 119.712 120.200 -0.404 0.000 2.265 163 E HA -0.215 4.135 4.350 0.000 0.000 0.196 163 E C 1.188 177.566 176.600 -0.370 0.000 0.996 163 E CA 1.367 57.541 56.400 -0.377 0.000 0.832 163 E CB -0.643 28.824 29.700 -0.388 0.000 0.756 163 E HN 0.630 nan 8.360 nan 0.000 0.491 164 H N 0.280 119.256 119.070 -0.156 0.000 2.548 164 H HA 0.236 4.793 4.556 0.000 0.000 0.265 164 H C 2.108 177.447 175.328 0.019 0.000 0.969 164 H CA 0.025 56.024 56.048 -0.082 0.000 1.155 164 H CB 0.197 29.971 29.762 0.020 0.000 1.394 164 H HN 0.020 nan 8.280 nan 0.000 0.570 165 L N 0.829 122.076 121.223 0.040 0.000 2.046 165 L HA -0.077 4.263 4.340 0.000 0.000 0.208 165 L C -0.524 176.427 176.870 0.136 0.000 1.077 165 L CA 0.976 55.882 54.840 0.111 0.000 0.747 165 L CB -1.218 40.869 42.059 0.046 0.000 0.896 165 L HN 0.243 nan 8.230 nan 0.000 0.432 166 P HA -0.176 nan 4.420 nan 0.000 0.216 166 P C 1.323 178.711 177.300 0.146 0.000 1.150 166 P CA 1.536 64.677 63.100 0.069 0.000 0.837 166 P CB -0.077 31.625 31.700 0.003 0.000 0.786 167 H N -3.030 116.034 119.070 -0.009 0.000 2.395 167 H HA -0.080 4.476 4.556 0.000 0.000 0.299 167 H C 1.781 177.023 175.328 -0.142 0.000 1.070 167 H CA 0.740 56.724 56.048 -0.106 0.000 1.356 167 H CB -0.232 29.416 29.762 -0.189 0.000 1.401 167 H HN 0.204 nan 8.280 nan 0.000 0.524 168 Y N 0.346 120.714 120.300 0.115 0.000 2.263 168 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 168 Y C 2.747 178.681 175.900 0.056 0.000 1.130 168 Y CA 0.639 58.773 58.100 0.057 0.000 1.179 168 Y CB -0.127 38.364 38.460 0.053 0.000 0.998 168 Y HN 0.202 nan 8.280 nan 0.000 0.532 169 A N 0.177 123.128 122.820 0.218 0.000 1.978 169 A HA -0.195 4.125 4.320 0.000 0.000 0.220 169 A C 2.279 179.923 177.584 0.101 0.000 1.170 169 A CA 1.784 53.908 52.037 0.145 0.000 0.636 169 A CB -1.072 18.000 19.000 0.119 0.000 0.810 169 A HN 0.404 nan 8.150 nan 0.000 0.448 170 A N -0.957 121.911 122.820 0.080 0.000 2.206 170 A HA 0.392 4.712 4.320 0.000 0.000 0.211 170 A C 0.899 178.497 177.584 0.023 0.000 1.158 170 A CA -0.100 51.961 52.037 0.040 0.000 0.761 170 A CB -0.391 18.620 19.000 0.018 0.000 0.801 170 A HN 0.446 nan 8.150 nan 0.000 0.473 171 L N 0.409 121.656 121.223 0.039 0.000 2.426 171 L HA 0.162 4.502 4.340 0.000 0.000 0.271 171 L C -1.050 175.854 176.870 0.056 0.000 1.169 171 L CA -1.340 53.519 54.840 0.033 0.000 0.836 171 L CB 0.745 42.837 42.059 0.055 0.000 1.112 171 L HN 0.137 nan 8.230 nan 0.000 0.465 172 P HA -0.003 nan 4.420 nan 0.000 0.245 172 P C 0.031 177.382 177.300 0.085 0.000 1.203 172 P CA 0.503 63.638 63.100 0.059 0.000 0.792 172 P CB 0.193 31.921 31.700 0.046 0.000 0.997 173 N N -0.233 118.540 118.700 0.121 0.000 2.338 173 N HA 0.117 4.857 4.740 0.000 0.000 0.251 173 N C -0.355 175.282 175.510 0.213 0.000 1.199 173 N CA -0.524 52.632 53.050 0.176 0.000 0.879 173 N CB -0.499 38.150 38.487 0.270 0.000 1.159 173 N HN 0.054 nan 8.380 nan 0.000 0.514 174 L N 0.967 122.285 121.223 0.159 0.000 2.265 174 L HA 0.292 4.632 4.340 0.000 0.000 0.288 174 L C 1.138 178.074 176.870 0.111 0.000 1.058 174 L CA -0.595 54.344 54.840 0.165 0.000 0.809 174 L CB 1.093 43.245 42.059 0.155 0.000 1.179 174 L HN 0.108 nan 8.230 nan 0.000 0.429 175 L N 5.584 126.866 121.223 0.098 0.000 2.023 175 L HA 0.480 4.820 4.340 0.000 0.000 0.205 175 L C 0.533 177.429 176.870 0.044 0.000 1.073 175 L CA 1.607 56.471 54.840 0.040 0.000 0.745 175 L CB -0.283 41.777 42.059 0.001 0.000 0.900 175 L HN 0.755 nan 8.230 nan 0.000 0.435 176 A N -2.048 120.813 122.820 0.068 0.000 2.597 176 A HA 0.583 4.903 4.320 0.000 0.000 0.292 176 A C -1.448 176.186 177.584 0.084 0.000 1.057 176 A CA -0.438 51.642 52.037 0.071 0.000 0.674 176 A CB 0.630 19.659 19.000 0.048 0.000 1.278 176 A HN -0.147 nan 8.150 nan 0.000 0.416 177 V N 1.068 121.035 119.914 0.088 0.000 2.465 177 V HA 0.626 4.747 4.120 0.000 0.000 0.279 177 V C 0.963 177.149 176.094 0.153 0.000 1.045 177 V CA 0.528 62.865 62.300 0.062 0.000 0.938 177 V CB 1.487 33.334 31.823 0.041 0.000 0.986 177 V HN 1.310 nan 8.190 nan 0.000 0.467 178 G N 2.346 111.239 108.800 0.156 0.000 2.400 178 G HA2 0.795 4.755 3.960 0.000 0.000 0.333 178 G HA3 0.795 4.755 3.960 0.000 0.000 0.333 178 G C -0.269 174.814 174.900 0.305 0.000 1.143 178 G CA -0.132 45.081 45.100 0.189 0.000 0.914 178 G HN 1.224 nan 8.290 nan 0.000 0.480 179 G N -0.820 108.139 108.800 0.265 0.000 2.368 179 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 179 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 179 G C 0.445 175.417 174.900 0.119 0.000 1.467 179 G CA 0.584 45.900 45.100 0.360 0.000 0.804 179 G HN 1.319 nan 8.290 nan 0.000 0.535 180 S N -1.434 114.379 115.700 0.187 0.000 2.548 180 S HA 0.020 4.490 4.470 0.000 0.000 0.215 180 S C 1.792 176.411 174.600 0.032 0.000 0.976 180 S CA 1.003 59.234 58.200 0.052 0.000 0.908 180 S CB -0.519 62.731 63.200 0.083 0.000 0.781 180 S HN 1.266 nan 8.310 nan 0.000 0.519 181 W N 3.467 124.790 121.300 0.039 0.000 2.325 181 W HA -0.058 4.602 4.660 0.000 0.000 0.299 181 W C 1.571 178.104 176.519 0.024 0.000 1.215 181 W CA 1.028 58.393 57.345 0.033 0.000 1.244 181 W CB -0.605 28.877 29.460 0.037 0.000 1.140 181 W HN 0.343 nan 8.180 nan 0.000 0.523 182 L N -0.318 120.295 121.223 -1.016 0.000 2.591 182 L HA 0.285 4.625 4.340 0.000 0.000 0.228 182 L C 1.326 177.981 176.870 -0.357 0.000 1.133 182 L CA 0.432 54.792 54.840 -0.801 0.000 0.880 182 L CB -0.499 40.919 42.059 -1.069 0.000 1.033 182 L HN 0.180 nan 8.230 nan 0.000 0.450 183 L N 0.818 121.888 121.223 -0.256 0.000 2.791 183 L HA 0.290 4.630 4.340 0.000 0.000 0.239 183 L C 0.043 176.871 176.870 -0.071 0.000 1.203 183 L CA -0.132 54.624 54.840 -0.141 0.000 1.002 183 L CB 0.038 42.025 42.059 -0.120 0.000 1.295 183 L HN 0.328 nan 8.230 nan 0.000 0.504 184 Q N 1.128 120.897 119.800 -0.051 0.000 2.271 184 Q HA 0.657 4.998 4.340 0.000 0.000 0.258 184 Q C 0.489 176.486 176.000 -0.006 0.000 0.936 184 Q CA 0.106 55.905 55.803 -0.007 0.000 0.909 184 Q CB 2.259 31.015 28.738 0.030 0.000 1.253 184 Q HN 0.332 nan 8.270 nan 0.000 0.440 185 G N 2.748 111.546 108.800 -0.003 0.000 2.422 185 G HA2 -0.176 3.784 3.960 0.000 0.000 0.607 185 G HA3 -0.176 3.784 3.960 0.000 0.000 0.607 185 G C -0.610 174.286 174.900 -0.007 0.000 1.270 185 G CA -0.506 44.594 45.100 -0.000 0.000 0.992 185 G HN 0.737 nan 8.290 nan 0.000 0.499 186 N N -0.319 118.379 118.700 -0.005 0.000 2.347 186 N HA 0.424 5.164 4.740 0.000 0.000 0.253 186 N C 1.804 177.307 175.510 -0.012 0.000 1.274 186 N CA -0.173 52.873 53.050 -0.007 0.000 0.941 186 N CB 0.319 38.804 38.487 -0.004 0.000 1.200 186 N HN 0.613 nan 8.380 nan 0.000 0.514 187 L N -0.841 120.375 121.223 -0.012 0.000 2.081 187 L HA -0.154 4.187 4.340 0.000 0.000 0.212 187 L C 2.004 178.866 176.870 -0.014 0.000 1.080 187 L CA 1.549 56.380 54.840 -0.015 0.000 0.754 187 L CB -0.323 41.728 42.059 -0.013 0.000 0.893 187 L HN 0.583 nan 8.230 nan 0.000 0.433 188 E N -0.285 119.910 120.200 -0.008 0.000 2.152 188 E HA -0.115 4.235 4.350 0.000 0.000 0.192 188 E C 2.221 178.818 176.600 -0.005 0.000 0.983 188 E CA 1.118 57.515 56.400 -0.006 0.000 0.818 188 E CB -0.091 29.607 29.700 -0.002 0.000 0.758 188 E HN 0.440 nan 8.360 nan 0.000 0.467 189 A N 0.932 123.749 122.820 -0.004 0.000 1.933 189 A HA -0.131 4.189 4.320 0.000 0.000 0.218 189 A C 2.569 180.146 177.584 -0.011 0.000 1.175 189 A CA 1.337 53.374 52.037 -0.001 0.000 0.628 189 A CB -0.569 18.433 19.000 0.002 0.000 0.814 189 A HN 0.133 nan 8.150 nan 0.000 0.444 190 V N -0.138 119.762 119.914 -0.024 0.000 2.358 190 V HA -0.229 3.891 4.120 0.000 0.000 0.246 190 V C 2.610 178.679 176.094 -0.042 0.000 1.047 190 V CA 2.148 64.421 62.300 -0.046 0.000 1.035 190 V CB -0.785 31.006 31.823 -0.053 0.000 0.658 190 V HN 0.647 nan 8.190 nan 0.000 0.452 191 R N 0.216 120.701 120.500 -0.026 0.000 2.096 191 R HA -0.215 4.125 4.340 0.000 0.000 0.240 191 R C 2.294 178.588 176.300 -0.010 0.000 1.139 191 R CA 1.884 57.973 56.100 -0.018 0.000 0.952 191 R CB -0.459 29.835 30.300 -0.010 0.000 0.854 191 R HN 0.499 nan 8.270 nan 0.000 0.436 192 A N 0.932 123.750 122.820 -0.002 0.000 1.902 192 A HA -0.159 4.161 4.320 0.000 0.000 0.217 192 A C 1.988 179.585 177.584 0.021 0.000 1.181 192 A CA 1.522 53.566 52.037 0.011 0.000 0.623 192 A CB -0.281 18.728 19.000 0.015 0.000 0.818 192 A HN 0.330 nan 8.150 nan 0.000 0.443 193 K N -0.502 119.905 120.400 0.011 0.000 2.097 193 K HA -0.036 4.284 4.320 0.000 0.000 0.205 193 K C 1.861 178.466 176.600 0.008 0.000 1.050 193 K CA 1.284 57.588 56.287 0.027 0.000 0.938 193 K CB -0.283 32.209 32.500 -0.013 0.000 0.718 193 K HN 0.300 nan 8.250 nan 0.000 0.442 194 V N 1.366 121.255 119.914 -0.041 0.000 2.358 194 V HA -0.233 3.887 4.120 0.000 0.000 0.246 194 V C 2.215 178.314 176.094 0.010 0.000 1.047 194 V CA 1.621 63.895 62.300 -0.044 0.000 1.035 194 V CB -0.437 31.349 31.823 -0.062 0.000 0.658 194 V HN 0.273 nan 8.190 nan 0.000 0.452 195 R N -0.000 120.509 120.500 0.015 0.000 2.081 195 R HA -0.139 4.201 4.340 0.000 0.000 0.235 195 R C 2.423 178.752 176.300 0.048 0.000 1.131 195 R CA 1.514 57.630 56.100 0.027 0.000 0.960 195 R CB -0.573 29.739 30.300 0.021 0.000 0.856 195 R HN 0.545 nan 8.270 nan 0.000 0.436 196 A N 1.062 123.919 122.820 0.063 0.000 1.898 196 A HA -0.089 4.231 4.320 0.000 0.000 0.216 196 A C 2.341 179.996 177.584 0.119 0.000 1.181 196 A CA 1.621 53.709 52.037 0.084 0.000 0.620 196 A CB -0.557 18.501 19.000 0.095 0.000 0.819 196 A HN 0.401 nan 8.150 nan 0.000 0.442 197 A N -0.240 122.678 122.820 0.163 0.000 1.873 197 A HA -0.133 4.187 4.320 0.000 0.000 0.215 197 A C 2.126 179.803 177.584 0.154 0.000 1.186 197 A CA 1.682 53.859 52.037 0.233 0.000 0.616 197 A CB -0.448 18.755 19.000 0.339 0.000 0.823 197 A HN 0.466 nan 8.150 nan 0.000 0.442 198 K N -0.314 120.148 120.400 0.103 0.000 2.074 198 K HA -0.180 4.140 4.320 0.000 0.000 0.209 198 K C 2.349 178.991 176.600 0.070 0.000 1.048 198 K CA 1.254 57.586 56.287 0.076 0.000 0.926 198 K CB -0.419 32.110 32.500 0.049 0.000 0.713 198 K HN 0.460 nan 8.250 nan 0.000 0.444 199 A N 1.609 124.468 122.820 0.065 0.000 1.873 199 A HA -0.186 4.134 4.320 0.000 0.000 0.218 199 A C 2.196 179.816 177.584 0.060 0.000 1.193 199 A CA 1.533 53.602 52.037 0.054 0.000 0.629 199 A CB -0.802 18.227 19.000 0.048 0.000 0.826 199 A HN 0.204 nan 8.150 nan 0.000 0.447 200 L N -1.018 120.249 121.223 0.073 0.000 2.131 200 L HA -0.138 4.202 4.340 0.000 0.000 0.210 200 L C 2.431 179.350 176.870 0.082 0.000 1.092 200 L CA 0.853 55.736 54.840 0.072 0.000 0.759 200 L CB -0.380 41.724 42.059 0.075 0.000 0.903 200 L HN 0.350 nan 8.230 nan 0.000 0.435 201 L N -1.107 120.172 121.223 0.094 0.000 2.209 201 L HA 0.078 4.418 4.340 0.000 0.000 0.207 201 L C 1.405 178.318 176.870 0.073 0.000 1.094 201 L CA 0.522 55.420 54.840 0.095 0.000 0.790 201 L CB -0.255 41.872 42.059 0.113 0.000 0.932 201 L HN 0.297 nan 8.230 nan 0.000 0.447 202 S N 0.000 115.737 115.700 0.061 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.228 58.200 0.047 0.000 1.107 202 S CB 0.000 63.225 63.200 0.042 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517