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 2r9m_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.916 176.870 0.077 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.102 42.059 0.072 0.000 0.961 2 P HA 0.151 nan 4.420 nan 0.000 0.269 2 P C -0.120 177.254 177.300 0.123 0.000 1.215 2 P CA -0.287 62.843 63.100 0.049 0.000 0.780 2 P CB 0.765 32.451 31.700 -0.024 0.000 0.898 3 D N -0.643 119.787 120.400 0.051 0.000 2.224 3 D HA -0.013 4.627 4.640 -0.001 0.000 0.205 3 D C 0.035 176.389 176.300 0.089 0.000 0.965 3 D CA 1.270 55.312 54.000 0.069 0.000 0.852 3 D CB 0.180 40.976 40.800 -0.006 0.000 0.947 3 D HN 0.241 nan 8.370 nan 0.000 0.494 4 S N -0.878 114.759 115.700 -0.105 0.000 2.546 4 S HA 0.601 5.070 4.470 -0.001 0.000 0.274 4 S C -0.745 173.509 174.600 -0.577 0.000 1.121 4 S CA -0.787 57.195 58.200 -0.364 0.000 0.887 4 S CB 3.122 66.193 63.200 -0.215 0.000 1.094 4 S HN -0.186 nan 8.310 nan 0.000 0.474 5 V N 1.877 121.278 119.914 -0.856 0.000 2.888 5 V HA 0.639 4.758 4.120 -0.001 0.000 0.309 5 V C -1.547 174.304 176.094 -0.405 0.000 1.114 5 V CA -0.629 61.275 62.300 -0.660 0.000 0.940 5 V CB 2.260 33.622 31.823 -0.768 0.000 1.021 5 V HN 0.923 nan 8.190 nan 0.000 0.426 6 D N 2.052 122.254 120.400 -0.331 0.000 2.375 6 D HA 0.253 4.892 4.640 -0.001 0.000 0.241 6 D C 0.024 176.224 176.300 -0.167 0.000 1.361 6 D CA -0.440 53.475 54.000 -0.141 0.000 0.995 6 D CB 1.075 41.816 40.800 -0.098 0.000 1.312 6 D HN 0.471 nan 8.370 nan 0.000 0.576 7 W N 2.611 123.907 121.300 -0.008 0.000 2.468 7 W HA -0.007 4.652 4.660 -0.001 0.000 0.262 7 W C 2.126 178.654 176.519 0.014 0.000 1.241 7 W CA 0.261 57.612 57.345 0.010 0.000 1.232 7 W CB 0.103 29.586 29.460 0.039 0.000 1.124 7 W HN 0.325 nan 8.180 nan 0.000 0.597 8 R N 0.189 120.785 120.500 0.161 0.000 2.115 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.230 8 R C 1.670 177.994 176.300 0.039 0.000 1.111 8 R CA 1.438 57.597 56.100 0.098 0.000 0.976 8 R CB -0.445 29.866 30.300 0.018 0.000 0.870 8 R HN 0.320 nan 8.270 nan 0.000 0.445 9 E N 0.754 120.942 120.200 -0.020 0.000 2.268 9 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 9 E C 1.076 177.649 176.600 -0.045 0.000 0.995 9 E CA 0.910 57.279 56.400 -0.053 0.000 0.836 9 E CB 0.155 29.792 29.700 -0.106 0.000 0.763 9 E HN 0.311 nan 8.360 nan 0.000 0.491 10 K N -0.423 119.960 120.400 -0.030 0.000 2.417 10 K HA 0.131 4.451 4.320 -0.001 0.000 0.196 10 K C 0.800 177.458 176.600 0.096 0.000 1.023 10 K CA 0.421 56.708 56.287 0.001 0.000 1.122 10 K CB 0.864 33.324 32.500 -0.067 0.000 0.850 10 K HN 0.153 nan 8.250 nan 0.000 0.521 11 G N 1.065 109.923 108.800 0.097 0.000 2.198 11 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 11 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 11 G C 0.536 175.519 174.900 0.139 0.000 1.025 11 G CA 0.238 45.399 45.100 0.101 0.000 0.769 11 G HN 0.443 nan 8.290 nan 0.000 0.507 12 C N -0.010 119.414 119.300 0.207 0.000 2.884 12 C HA 0.559 5.019 4.460 -0.001 0.000 0.287 12 C C 0.927 176.013 174.990 0.161 0.000 1.310 12 C CA -0.143 58.997 59.018 0.203 0.000 1.725 12 C CB -0.589 27.345 27.740 0.324 0.000 2.060 12 C HN 0.411 nan 8.230 nan 0.000 0.618 13 V N 1.563 121.576 119.914 0.165 0.000 2.531 13 V HA 0.434 4.553 4.120 -0.001 0.000 0.301 13 V C 0.513 176.692 176.094 0.142 0.000 1.034 13 V CA -0.291 62.107 62.300 0.163 0.000 0.865 13 V CB 1.839 33.797 31.823 0.225 0.000 0.995 13 V HN 0.447 nan 8.190 nan 0.000 0.424 14 T N 0.979 115.605 114.554 0.120 0.000 2.732 14 T HA 0.368 4.718 4.350 -0.001 0.000 0.287 14 T C 0.237 175.009 174.700 0.119 0.000 0.993 14 T CA -0.570 61.593 62.100 0.104 0.000 0.966 14 T CB 0.790 69.708 68.868 0.082 0.000 1.047 14 T HN 0.840 nan 8.240 nan 0.000 0.527 15 E N 0.366 120.627 120.200 0.102 0.000 2.418 15 E HA 0.103 4.452 4.350 -0.001 0.000 0.261 15 E C -0.510 176.137 176.600 0.079 0.000 1.070 15 E CA -0.613 55.853 56.400 0.110 0.000 0.931 15 E CB 0.376 30.134 29.700 0.097 0.000 0.954 15 E HN 0.417 nan 8.360 nan 0.000 0.439 16 V N 2.930 122.892 119.914 0.080 0.000 2.655 16 V HA 0.026 4.145 4.120 -0.001 0.000 0.300 16 V C 0.672 176.739 176.094 -0.045 0.000 1.044 16 V CA 0.024 62.311 62.300 -0.023 0.000 1.095 16 V CB 0.658 32.471 31.823 -0.017 0.000 0.952 16 V HN 0.553 nan 8.190 nan 0.000 0.485 17 K N 3.405 123.684 120.400 -0.202 0.000 2.139 17 K HA 0.414 4.734 4.320 -0.001 0.000 0.243 17 K C -0.865 175.511 176.600 -0.373 0.000 0.983 17 K CA -0.703 55.393 56.287 -0.319 0.000 0.890 17 K CB 1.468 33.600 32.500 -0.613 0.000 1.090 17 K HN 0.609 nan 8.250 nan 0.000 0.445 18 Y N 2.234 122.282 120.300 -0.420 0.000 2.388 18 Y HA 0.067 4.616 4.550 -0.001 0.000 0.328 18 Y C 1.334 177.097 175.900 -0.228 0.000 0.963 18 Y CA -0.289 57.650 58.100 -0.268 0.000 1.240 18 Y CB 0.996 39.381 38.460 -0.125 0.000 1.118 18 Y HN 0.607 nan 8.280 nan 0.000 0.484 19 Q N 4.456 123.903 119.800 -0.589 0.000 2.369 19 Q HA 0.231 4.570 4.340 -0.001 0.000 0.206 19 Q C 1.175 177.167 176.000 -0.012 0.000 0.963 19 Q CA 0.777 56.472 55.803 -0.180 0.000 0.894 19 Q CB 0.110 28.831 28.738 -0.029 0.000 0.965 19 Q HN 0.936 nan 8.270 nan 0.000 0.475 20 G N 1.729 110.112 108.800 -0.694 0.000 2.566 20 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.280 20 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.280 20 G C 0.528 175.331 174.900 -0.162 0.000 1.225 20 G CA 0.937 45.767 45.100 -0.449 0.000 0.966 20 G HN 0.802 nan 8.290 nan 0.000 0.560 21 S N -1.257 114.426 115.700 -0.028 0.000 2.701 21 S HA 0.317 4.786 4.470 -0.001 0.000 0.220 21 S C 0.965 175.585 174.600 0.033 0.000 0.954 21 S CA 0.975 59.172 58.200 -0.006 0.000 0.936 21 S CB -0.485 62.717 63.200 0.003 0.000 0.777 21 S HN 1.707 nan 8.310 nan 0.000 0.518 22 c N 2.452 121.098 118.600 0.078 0.000 2.295 22 c HA 0.774 5.344 4.570 -0.001 0.000 0.331 22 c C 1.261 175.458 174.090 0.177 0.000 1.280 22 c CA -0.586 55.817 56.329 0.122 0.000 1.746 22 c CB -0.455 42.136 42.510 0.135 0.000 2.328 22 c HN 0.568 nan 8.230 nan 0.000 0.521 23 G N 4.757 113.655 108.800 0.163 0.000 3.003 23 G HA2 0.422 4.382 3.960 -0.001 0.000 0.266 23 G HA3 0.422 4.382 3.960 -0.001 0.000 0.266 23 G C 0.714 175.767 174.900 0.255 0.000 0.755 23 G CA 0.444 45.664 45.100 0.201 0.000 2.061 23 G HN 1.346 nan 8.290 nan 0.000 0.599 24 A N 0.607 123.529 122.820 0.170 0.000 2.500 24 A HA 0.218 4.537 4.320 -0.001 0.000 0.267 24 A C 2.197 179.633 177.584 -0.248 0.000 1.290 24 A CA 0.527 52.477 52.037 -0.145 0.000 0.928 24 A CB -0.766 18.144 19.000 -0.149 0.000 1.066 24 A HN 0.997 nan 8.150 nan 0.000 0.516 25 C N -0.914 118.373 119.300 -0.021 0.000 2.396 25 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 25 C C 2.499 177.362 174.990 -0.212 0.000 1.231 25 C CA 1.006 59.930 59.018 -0.157 0.000 1.775 25 C CB -1.937 25.525 27.740 -0.463 0.000 2.036 25 C HN 0.861 nan 8.230 nan 0.000 0.484 26 W N 2.527 123.680 121.300 -0.245 0.000 2.358 26 W HA 0.051 4.710 4.660 -0.001 0.000 0.303 26 W C 2.243 178.591 176.519 -0.286 0.000 1.208 26 W CA 1.400 58.581 57.345 -0.274 0.000 1.274 26 W CB -1.567 27.712 29.460 -0.301 0.000 1.138 26 W HN 0.477 nan 8.180 nan 0.000 0.515 27 A N 0.922 122.930 122.820 -1.353 0.000 1.898 27 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 27 A C 1.962 179.058 177.584 -0.813 0.000 1.181 27 A CA 1.451 52.687 52.037 -1.335 0.000 0.620 27 A CB -1.452 16.495 19.000 -1.756 0.000 0.819 27 A HN 0.232 nan 8.150 nan 0.000 0.442 28 F N 0.136 119.758 119.950 -0.547 0.000 2.134 28 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 28 F C 3.015 178.654 175.800 -0.270 0.000 1.097 28 F CA 1.571 59.341 58.000 -0.384 0.000 1.264 28 F CB -0.269 38.500 39.000 -0.386 0.000 1.001 28 F HN 0.286 nan 8.300 nan 0.000 0.479 29 S N 0.044 115.682 115.700 -0.104 0.000 2.359 29 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 29 S C 2.262 176.836 174.600 -0.043 0.000 1.035 29 S CA 1.278 59.431 58.200 -0.077 0.000 1.018 29 S CB -0.556 62.581 63.200 -0.105 0.000 0.876 29 S HN 0.308 nan 8.310 nan 0.000 0.448 30 A N 1.268 124.000 122.820 -0.147 0.000 1.877 30 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 30 A C 2.468 180.110 177.584 0.096 0.000 1.186 30 A CA 2.003 53.972 52.037 -0.113 0.000 0.620 30 A CB -1.260 17.472 19.000 -0.448 0.000 0.822 30 A HN 0.952 nan 8.150 nan 0.000 0.443 31 V N -1.631 118.249 119.914 -0.057 0.000 2.427 31 V HA -0.036 4.084 4.120 -0.001 0.000 0.248 31 V C 2.401 178.515 176.094 0.034 0.000 1.051 31 V CA 1.887 64.175 62.300 -0.019 0.000 1.048 31 V CB -1.905 29.848 31.823 -0.117 0.000 0.666 31 V HN 0.412 nan 8.190 nan 0.000 0.456 32 G N 0.317 109.137 108.800 0.033 0.000 2.446 32 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 32 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 32 G C 1.747 176.675 174.900 0.047 0.000 1.168 32 G CA 1.533 46.660 45.100 0.046 0.000 0.771 32 G HN 0.882 nan 8.290 nan 0.000 0.551 33 A N 0.190 123.063 122.820 0.088 0.000 1.902 33 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 33 A C 2.354 179.939 177.584 0.003 0.000 1.181 33 A CA 1.666 53.739 52.037 0.061 0.000 0.623 33 A CB -0.431 18.681 19.000 0.187 0.000 0.818 33 A HN 0.417 nan 8.150 nan 0.000 0.443 34 L N 0.058 121.315 121.223 0.056 0.000 2.141 34 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 34 L C 2.095 178.965 176.870 -0.000 0.000 1.094 34 L CA 2.015 56.858 54.840 0.005 0.000 0.763 34 L CB -0.612 41.481 42.059 0.056 0.000 0.908 34 L HN 0.510 nan 8.230 nan 0.000 0.437 35 E N -0.542 119.668 120.200 0.017 0.000 2.085 35 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 35 E C 2.187 178.790 176.600 0.004 0.000 0.994 35 E CA 1.286 57.698 56.400 0.021 0.000 0.801 35 E CB -0.278 29.444 29.700 0.036 0.000 0.743 35 E HN 0.646 nan 8.360 nan 0.000 0.453 36 A N 1.031 123.831 122.820 -0.033 0.000 1.898 36 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 36 A C 2.098 179.629 177.584 -0.087 0.000 1.181 36 A CA 1.112 53.101 52.037 -0.079 0.000 0.620 36 A CB -0.266 18.595 19.000 -0.232 0.000 0.819 36 A HN 0.102 nan 8.150 nan 0.000 0.442 37 Q N -0.778 118.964 119.800 -0.096 0.000 2.124 37 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 37 Q C 2.091 178.078 176.000 -0.023 0.000 0.977 37 Q CA 1.388 57.149 55.803 -0.070 0.000 0.850 37 Q CB -0.708 27.987 28.738 -0.071 0.000 0.901 37 Q HN 0.602 nan 8.270 nan 0.000 0.429 38 L N 1.381 122.599 121.223 -0.008 0.000 2.017 38 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 38 L C 2.296 179.181 176.870 0.025 0.000 1.073 38 L CA 1.984 56.832 54.840 0.013 0.000 0.745 38 L CB -0.554 41.519 42.059 0.022 0.000 0.894 38 L HN 0.011 nan 8.230 nan 0.000 0.432 39 K N -0.146 120.273 120.400 0.031 0.000 2.026 39 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 39 K C 2.000 178.633 176.600 0.055 0.000 1.048 39 K CA 1.960 58.276 56.287 0.050 0.000 0.929 39 K CB -0.697 31.844 32.500 0.068 0.000 0.713 39 K HN 0.450 nan 8.250 nan 0.000 0.439 40 L N 0.351 121.605 121.223 0.051 0.000 2.131 40 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 40 L C 2.589 179.487 176.870 0.046 0.000 1.092 40 L CA 1.704 56.582 54.840 0.064 0.000 0.759 40 L CB -0.381 41.708 42.059 0.051 0.000 0.903 40 L HN 0.298 nan 8.230 nan 0.000 0.435 41 K N -0.215 120.204 120.400 0.032 0.000 2.098 41 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 41 K C 1.917 178.535 176.600 0.030 0.000 1.051 41 K CA 1.600 57.903 56.287 0.028 0.000 0.957 41 K CB 0.148 32.659 32.500 0.019 0.000 0.738 41 K HN 0.285 nan 8.250 nan 0.000 0.447 42 T N -4.280 110.293 114.554 0.032 0.000 3.001 42 T HA 0.274 4.624 4.350 -0.001 0.000 0.251 42 T C 1.311 176.033 174.700 0.036 0.000 1.040 42 T CA 0.399 62.518 62.100 0.033 0.000 0.985 42 T CB 0.699 69.586 68.868 0.033 0.000 1.011 42 T HN 0.374 nan 8.240 nan 0.000 0.509 43 G N 0.938 109.763 108.800 0.041 0.000 2.176 43 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 43 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 43 G C -0.112 174.814 174.900 0.044 0.000 0.979 43 G CA 0.138 45.264 45.100 0.043 0.000 0.641 43 G HN 0.687 nan 8.290 nan 0.000 0.530 44 K N -0.377 120.049 120.400 0.043 0.000 2.221 44 K HA 0.762 5.082 4.320 -0.001 0.000 0.258 44 K C -0.523 176.106 176.600 0.048 0.000 0.944 44 K CA -0.822 55.492 56.287 0.044 0.000 0.823 44 K CB 1.770 34.294 32.500 0.041 0.000 1.113 44 K HN 0.192 nan 8.250 nan 0.000 0.431 45 L N 4.381 125.635 121.223 0.051 0.000 2.262 45 L HA 0.587 4.927 4.340 -0.001 0.000 0.288 45 L C -1.304 175.598 176.870 0.053 0.000 1.035 45 L CA -0.513 54.361 54.840 0.056 0.000 0.820 45 L CB 1.205 43.302 42.059 0.063 0.000 1.204 45 L HN 0.394 nan 8.230 nan 0.000 0.424 46 V N 4.393 124.338 119.914 0.052 0.000 2.686 46 V HA 0.591 4.711 4.120 -0.001 0.000 0.306 46 V C -0.251 175.874 176.094 0.051 0.000 1.065 46 V CA -0.276 62.055 62.300 0.051 0.000 0.894 46 V CB 2.379 34.232 31.823 0.049 0.000 1.004 46 V HN 0.805 nan 8.190 nan 0.000 0.424 47 S N 6.868 122.600 115.700 0.053 0.000 2.549 47 S HA 0.520 4.990 4.470 -0.001 0.000 0.283 47 S C -0.134 174.492 174.600 0.043 0.000 1.320 47 S CA -0.177 58.054 58.200 0.053 0.000 1.058 47 S CB 0.359 63.596 63.200 0.062 0.000 0.882 47 S HN 0.647 nan 8.310 nan 0.000 0.498 48 L N 1.820 123.059 121.223 0.027 0.000 2.352 48 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 48 L C 0.761 177.607 176.870 -0.039 0.000 1.034 48 L CA -0.659 54.187 54.840 0.011 0.000 0.806 48 L CB 1.268 43.333 42.059 0.011 0.000 1.244 48 L HN 0.509 nan 8.230 nan 0.000 0.447 49 S N 0.713 116.381 115.700 -0.054 0.000 2.423 49 S HA 0.225 4.694 4.470 -0.001 0.000 0.302 49 S C 0.988 175.401 174.600 -0.313 0.000 1.143 49 S CA -0.121 57.991 58.200 -0.148 0.000 1.080 49 S CB 0.611 63.721 63.200 -0.150 0.000 1.081 49 S HN 0.679 nan 8.310 nan 0.000 0.522 50 A N 4.480 127.042 122.820 -0.429 0.000 1.969 50 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 50 A C 2.067 179.294 177.584 -0.595 0.000 1.169 50 A CA 1.515 53.103 52.037 -0.748 0.000 0.635 50 A CB -0.636 17.422 19.000 -1.570 0.000 0.810 50 A HN 0.751 nan 8.150 nan 0.000 0.445 51 Q N 0.569 120.150 119.800 -0.365 0.000 2.084 51 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 51 Q C 1.803 177.442 176.000 -0.603 0.000 0.978 51 Q CA 2.184 57.804 55.803 -0.305 0.000 0.844 51 Q CB -0.659 27.997 28.738 -0.138 0.000 0.898 51 Q HN 0.822 nan 8.270 nan 0.000 0.426 52 N N -1.265 116.868 118.700 -0.945 0.000 2.094 52 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 52 N C 1.555 176.807 175.510 -0.430 0.000 1.023 52 N CA 1.204 53.744 53.050 -0.849 0.000 0.857 52 N CB -0.065 38.130 38.487 -0.486 0.000 1.013 52 N HN 0.277 nan 8.380 nan 0.000 0.426 53 L N -0.061 120.899 121.223 -0.439 0.000 2.044 53 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 53 L C 2.369 179.055 176.870 -0.307 0.000 1.075 53 L CA 0.585 55.162 54.840 -0.438 0.000 0.747 53 L CB -0.460 41.273 42.059 -0.543 0.000 0.903 53 L HN 0.085 nan 8.230 nan 0.000 0.435 54 V N 0.197 119.899 119.914 -0.353 0.000 2.332 54 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 54 V C 1.991 178.079 176.094 -0.011 0.000 1.055 54 V CA 2.081 64.329 62.300 -0.087 0.000 1.038 54 V CB -0.475 31.272 31.823 -0.125 0.000 0.651 54 V HN 0.469 nan 8.190 nan 0.000 0.450 55 D N -1.375 118.976 120.400 -0.082 0.000 2.249 55 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 55 D C 1.845 178.124 176.300 -0.034 0.000 0.962 55 D CA 1.344 55.341 54.000 -0.006 0.000 0.860 55 D CB -0.067 40.796 40.800 0.105 0.000 0.955 55 D HN 0.521 nan 8.370 nan 0.000 0.505 56 c N -0.731 117.759 118.600 -0.183 0.000 2.964 56 c HA 0.219 4.788 4.570 -0.001 0.000 0.358 56 c C 1.452 175.184 174.090 -0.597 0.000 1.289 56 c CA -0.549 55.596 56.329 -0.307 0.000 1.856 56 c CB -0.111 42.230 42.510 -0.283 0.000 2.488 56 c HN 0.109 nan 8.230 nan 0.000 0.604 57 S N 2.187 117.436 115.700 -0.750 0.000 3.729 57 S HA 0.303 4.772 4.470 -0.001 0.000 0.235 57 S C 0.765 175.320 174.600 -0.075 0.000 1.367 57 S CA 0.103 57.952 58.200 -0.585 0.000 0.907 57 S CB -0.562 62.336 63.200 -0.504 0.000 1.471 57 S HN 0.722 nan 8.310 nan 0.000 0.476 58 T N 1.588 116.168 114.554 0.044 0.000 2.847 58 T HA 0.396 4.746 4.350 -0.001 0.000 0.237 58 T C 1.191 175.919 174.700 0.047 0.000 1.049 58 T CA -0.282 61.837 62.100 0.031 0.000 1.107 58 T CB -0.510 68.367 68.868 0.015 0.000 2.638 58 T HN 0.275 nan 8.240 nan 0.000 0.487 59 E N 1.151 121.355 120.200 0.008 0.000 2.108 59 E HA -0.158 4.192 4.350 -0.001 0.000 0.203 59 E C 2.130 178.700 176.600 -0.050 0.000 1.022 59 E CA 1.429 57.815 56.400 -0.023 0.000 0.823 59 E CB -0.295 29.390 29.700 -0.024 0.000 0.744 59 E HN 0.358 nan 8.360 nan 0.000 0.456 60 K N -0.362 119.996 120.400 -0.071 0.000 2.281 60 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 60 K C 1.096 177.398 176.600 -0.496 0.000 1.046 60 K CA 1.108 57.237 56.287 -0.264 0.000 0.938 60 K CB -0.167 32.145 32.500 -0.314 0.000 0.737 60 K HN 0.381 nan 8.250 nan 0.000 0.458 61 Y N -0.502 119.787 120.300 -0.018 0.000 2.555 61 Y HA 0.224 4.773 4.550 -0.001 0.000 0.259 61 Y C 1.304 177.187 175.900 -0.027 0.000 1.179 61 Y CA 0.110 58.200 58.100 -0.017 0.000 1.230 61 Y CB 0.563 39.018 38.460 -0.009 0.000 1.146 61 Y HN 0.205 nan 8.280 nan 0.000 0.526 62 G N 0.530 109.341 108.800 0.019 0.000 2.166 62 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 62 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 62 G C -0.033 174.841 174.900 -0.045 0.000 0.986 62 G CA 0.121 45.242 45.100 0.034 0.000 0.683 62 G HN 0.315 nan 8.290 nan 0.000 0.527 63 N N -0.134 118.471 118.700 -0.158 0.000 2.489 63 N HA 0.564 5.304 4.740 -0.001 0.000 0.284 63 N C 0.601 175.918 175.510 -0.322 0.000 1.158 63 N CA -0.336 52.440 53.050 -0.457 0.000 0.965 63 N CB 1.037 39.102 38.487 -0.703 0.000 1.195 63 N HN 0.271 nan 8.380 nan 0.000 0.506 64 K N 0.432 120.597 120.400 -0.391 0.000 2.792 64 K HA 0.260 4.580 4.320 -0.001 0.000 0.207 64 K C 0.817 177.366 176.600 -0.083 0.000 1.103 64 K CA -0.359 55.810 56.287 -0.196 0.000 1.048 64 K CB 0.472 32.857 32.500 -0.192 0.000 0.777 64 K HN 0.800 nan 8.250 nan 0.000 0.468 65 G N 1.287 110.096 108.800 0.015 0.000 2.660 65 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.321 65 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.321 65 G C 1.074 176.145 174.900 0.286 0.000 1.246 65 G CA 0.603 45.841 45.100 0.229 0.000 1.000 65 G HN 0.404 nan 8.290 nan 0.000 0.550 66 c N 1.269 119.964 118.600 0.159 0.000 2.485 66 c HA 0.130 4.699 4.570 -0.001 0.000 0.283 66 c C 2.229 176.384 174.090 0.109 0.000 1.478 66 c CA 1.182 57.599 56.329 0.146 0.000 1.741 66 c CB -1.962 40.596 42.510 0.080 0.000 1.675 66 c HN 0.587 nan 8.230 nan 0.000 0.573 67 N N -0.088 118.643 118.700 0.051 0.000 2.270 67 N HA 0.334 5.073 4.740 -0.001 0.000 0.198 67 N C 0.519 175.978 175.510 -0.084 0.000 1.117 67 N CA 0.376 53.419 53.050 -0.012 0.000 0.845 67 N CB 0.366 38.825 38.487 -0.047 0.000 0.980 67 N HN 0.568 nan 8.380 nan 0.000 0.486 68 G N -0.912 107.835 108.800 -0.087 0.000 2.428 68 G HA2 0.319 4.278 3.960 -0.001 0.000 0.681 68 G HA3 0.319 4.278 3.960 -0.001 0.000 0.681 68 G C -0.715 173.524 174.900 -1.101 0.000 1.340 68 G CA -0.694 44.185 45.100 -0.367 0.000 0.915 68 G HN 0.337 nan 8.290 nan 0.000 0.645 69 G N -1.283 106.481 108.800 -1.727 0.000 2.554 69 G HA2 0.789 4.748 3.960 -0.001 0.000 0.306 69 G HA3 0.789 4.748 3.960 -0.001 0.000 0.306 69 G C -1.618 172.403 174.900 -1.465 0.000 1.320 69 G CA -0.663 43.126 45.100 -2.186 0.000 0.800 69 G HN 1.043 nan 8.290 nan 0.000 0.481 70 F N 0.024 119.583 119.950 -0.652 0.000 2.520 70 F HA 0.486 5.012 4.527 -0.001 0.000 0.322 70 F C 1.341 177.023 175.800 -0.198 0.000 1.103 70 F CA -0.916 56.899 58.000 -0.308 0.000 0.926 70 F CB 2.482 41.308 39.000 -0.290 0.000 1.154 70 F HN 0.282 nan 8.300 nan 0.000 0.453 71 M N 0.548 120.122 119.600 -0.043 0.000 2.132 71 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 71 M C 2.313 178.142 176.300 -0.784 0.000 1.065 71 M CA 2.022 57.073 55.300 -0.416 0.000 1.122 71 M CB -0.756 31.624 32.600 -0.368 0.000 1.365 71 M HN 0.799 nan 8.290 nan 0.000 0.411 72 T N -2.469 111.829 114.554 -0.427 0.000 2.708 72 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 72 T C 1.897 176.278 174.700 -0.532 0.000 1.037 72 T CA 1.976 63.741 62.100 -0.558 0.000 1.146 72 T CB -1.424 67.278 68.868 -0.276 0.000 0.865 72 T HN 0.551 nan 8.240 nan 0.000 0.435 73 T N 0.296 114.725 114.554 -0.209 0.000 2.951 73 T HA 0.276 4.626 4.350 -0.001 0.000 0.268 73 T C 2.288 176.947 174.700 -0.069 0.000 1.073 73 T CA 0.895 62.992 62.100 -0.004 0.000 1.134 73 T CB -0.722 68.238 68.868 0.154 0.000 0.884 73 T HN 0.518 nan 8.240 nan 0.000 0.479 74 A N 1.220 123.944 122.820 -0.159 0.000 1.877 74 A HA 0.136 4.455 4.320 -0.001 0.000 0.216 74 A C 1.978 179.484 177.584 -0.129 0.000 1.186 74 A CA 1.250 53.209 52.037 -0.131 0.000 0.620 74 A CB -1.060 17.857 19.000 -0.138 0.000 0.822 74 A HN 0.472 nan 8.150 nan 0.000 0.443 75 F N -0.168 119.686 119.950 -0.160 0.000 2.134 75 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 75 F C 2.541 178.282 175.800 -0.099 0.000 1.097 75 F CA 1.549 59.450 58.000 -0.166 0.000 1.264 75 F CB -1.119 37.701 39.000 -0.300 0.000 1.001 75 F HN 0.281 nan 8.300 nan 0.000 0.479 76 Q N -0.395 119.448 119.800 0.072 0.000 2.124 76 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 76 Q C 2.146 178.187 176.000 0.068 0.000 0.977 76 Q CA 1.701 57.624 55.803 0.199 0.000 0.850 76 Q CB -0.896 28.044 28.738 0.336 0.000 0.901 76 Q HN 0.542 nan 8.270 nan 0.000 0.429 77 Y N 0.011 120.085 120.300 -0.376 0.000 2.181 77 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 77 Y C 1.661 177.393 175.900 -0.279 0.000 1.146 77 Y CA 1.848 59.522 58.100 -0.711 0.000 1.164 77 Y CB -0.280 37.504 38.460 -1.126 0.000 0.982 77 Y HN 0.164 nan 8.280 nan 0.000 0.515 78 I N -0.051 120.302 120.570 -0.361 0.000 2.226 78 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 78 I C 2.321 178.274 176.117 -0.274 0.000 1.100 78 I CA 1.613 62.693 61.300 -0.366 0.000 1.374 78 I CB -0.446 37.520 38.000 -0.055 0.000 1.057 78 I HN 0.274 nan 8.210 nan 0.000 0.413 79 I N 0.708 121.209 120.570 -0.116 0.000 2.113 79 I HA -0.302 3.868 4.170 -0.001 0.000 0.238 79 I C 2.177 178.241 176.117 -0.088 0.000 1.070 79 I CA 1.500 62.769 61.300 -0.051 0.000 1.332 79 I CB -0.528 37.502 38.000 0.051 0.000 1.044 79 I HN 0.205 nan 8.210 nan 0.000 0.402 80 D N 0.581 120.936 120.400 -0.076 0.000 2.123 80 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 80 D C 1.851 178.062 176.300 -0.148 0.000 0.992 80 D CA 1.399 55.372 54.000 -0.045 0.000 0.833 80 D CB -0.585 40.269 40.800 0.090 0.000 0.954 80 D HN 0.259 nan 8.370 nan 0.000 0.455 81 N N 0.457 118.931 118.700 -0.377 0.000 2.459 81 N HA -0.113 4.627 4.740 -0.001 0.000 0.181 81 N C -0.149 175.171 175.510 -0.317 0.000 1.046 81 N CA 0.446 53.198 53.050 -0.496 0.000 0.904 81 N CB 0.080 37.886 38.487 -1.136 0.000 0.964 81 N HN -0.015 nan 8.380 nan 0.000 0.444 82 K N -1.804 118.461 120.400 -0.224 0.000 3.192 82 K HA -0.135 4.185 4.320 -0.001 0.000 0.278 82 K C -0.223 176.338 176.600 -0.065 0.000 1.164 82 K CA 0.431 56.658 56.287 -0.100 0.000 0.816 82 K CB -1.761 30.717 32.500 -0.036 0.000 1.256 82 K HN 0.472 nan 8.250 nan 0.000 0.497 83 G N -0.025 108.682 108.800 -0.155 0.000 2.347 83 G HA2 0.417 4.376 3.960 -0.001 0.000 0.303 83 G HA3 0.417 4.376 3.960 -0.001 0.000 0.303 83 G C -1.881 172.972 174.900 -0.078 0.000 1.481 83 G CA -0.622 44.465 45.100 -0.021 0.000 0.914 83 G HN 0.158 nan 8.290 nan 0.000 0.638 84 I N 0.327 120.982 120.570 0.141 0.000 2.656 84 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 84 I C -1.122 175.184 176.117 0.315 0.000 1.144 84 I CA -0.973 60.452 61.300 0.209 0.000 1.038 84 I CB 2.014 40.071 38.000 0.095 0.000 1.244 84 I HN 0.491 nan 8.210 nan 0.000 0.420 85 D N 4.354 124.993 120.400 0.398 0.000 2.358 85 D HA 0.237 4.876 4.640 -0.001 0.000 0.244 85 D C -0.051 176.359 176.300 0.183 0.000 1.163 85 D CA 0.073 54.260 54.000 0.311 0.000 0.945 85 D CB 1.424 42.472 40.800 0.413 0.000 1.152 85 D HN 0.569 nan 8.370 nan 0.000 0.451 86 S N -0.485 115.304 115.700 0.148 0.000 2.593 86 S HA 0.007 4.477 4.470 -0.001 0.000 0.269 86 S C 0.856 175.502 174.600 0.076 0.000 1.334 86 S CA -0.533 57.720 58.200 0.089 0.000 1.015 86 S CB 1.328 64.569 63.200 0.069 0.000 0.912 86 S HN 0.440 nan 8.310 nan 0.000 0.541 87 D N 1.919 122.351 120.400 0.054 0.000 2.178 87 D HA -0.061 4.578 4.640 -0.001 0.000 0.202 87 D C 1.994 178.330 176.300 0.060 0.000 0.974 87 D CA 1.477 55.512 54.000 0.057 0.000 0.841 87 D CB -0.435 40.399 40.800 0.057 0.000 0.953 87 D HN 0.700 nan 8.370 nan 0.000 0.478 88 A N 0.064 122.904 122.820 0.033 0.000 1.902 88 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 88 A C 2.339 179.885 177.584 -0.062 0.000 1.181 88 A CA 2.338 54.376 52.037 0.001 0.000 0.623 88 A CB -0.906 18.092 19.000 -0.003 0.000 0.818 88 A HN 0.392 nan 8.150 nan 0.000 0.443 89 S N -3.390 112.240 115.700 -0.116 0.000 2.470 89 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 89 S C 0.468 174.939 174.600 -0.216 0.000 1.006 89 S CA 0.682 58.663 58.200 -0.365 0.000 0.934 89 S CB -0.171 62.676 63.200 -0.588 0.000 0.778 89 S HN 0.507 nan 8.310 nan 0.000 0.517 90 Y N 3.221 123.442 120.300 -0.131 0.000 2.535 90 Y HA 0.491 5.041 4.550 -0.001 0.000 0.351 90 Y C -2.923 172.977 175.900 -0.000 0.000 1.050 90 Y CA -3.553 54.520 58.100 -0.045 0.000 1.168 90 Y CB 0.871 39.344 38.460 0.020 0.000 1.116 90 Y HN 0.120 nan 8.280 nan 0.000 0.654 91 P HA -0.023 nan 4.420 nan 0.000 0.270 91 P C -0.730 176.704 177.300 0.224 0.000 1.223 91 P CA 0.147 63.356 63.100 0.181 0.000 0.785 91 P CB 1.065 32.834 31.700 0.115 0.000 0.923 92 Y N 2.239 122.588 120.300 0.081 0.000 2.359 92 Y HA 0.126 4.676 4.550 -0.001 0.000 0.334 92 Y C 1.232 177.186 175.900 0.089 0.000 1.058 92 Y CA 0.310 58.453 58.100 0.072 0.000 1.244 92 Y CB 0.720 39.267 38.460 0.145 0.000 1.187 92 Y HN 0.199 nan 8.280 nan 0.000 0.510 93 K N 4.724 124.869 120.400 -0.425 0.000 2.374 93 K HA 0.314 4.633 4.320 -0.001 0.000 0.202 93 K C 0.518 176.793 176.600 -0.542 0.000 1.040 93 K CA 0.471 56.553 56.287 -0.341 0.000 1.085 93 K CB 0.344 32.754 32.500 -0.151 0.000 0.873 93 K HN 0.810 nan 8.250 nan 0.000 0.539 94 A N 2.326 124.397 122.820 -1.250 0.000 2.791 94 A HA -0.212 4.108 4.320 -0.001 0.000 0.292 94 A C 0.261 177.672 177.584 -0.288 0.000 1.487 94 A CA 1.648 53.231 52.037 -0.756 0.000 0.760 94 A CB -2.211 16.622 19.000 -0.278 0.000 1.031 94 A HN 0.563 nan 8.150 nan 0.000 0.503 95 M N -2.758 116.689 119.600 -0.254 0.000 2.732 95 M HA 0.613 5.092 4.480 -0.001 0.000 0.272 95 M C -1.673 174.588 176.300 -0.065 0.000 1.203 95 M CA -0.922 54.315 55.300 -0.104 0.000 0.841 95 M CB 1.078 33.630 32.600 -0.080 0.000 1.685 95 M HN 0.076 nan 8.290 nan 0.000 0.492 96 D N 2.632 123.020 120.400 -0.020 0.000 2.350 96 D HA 0.371 5.010 4.640 -0.001 0.000 0.249 96 D C -0.750 175.555 176.300 0.008 0.000 1.119 96 D CA 0.290 54.292 54.000 0.004 0.000 0.886 96 D CB 1.269 42.078 40.800 0.015 0.000 1.195 96 D HN 0.551 nan 8.370 nan 0.000 0.437 97 Q N 0.638 120.455 119.800 0.029 0.000 2.544 97 Q HA 0.338 4.678 4.340 -0.001 0.000 0.291 97 Q C -0.522 175.515 176.000 0.062 0.000 1.068 97 Q CA -1.036 54.793 55.803 0.045 0.000 0.785 97 Q CB 2.376 31.154 28.738 0.068 0.000 1.481 97 Q HN 0.201 nan 8.270 nan 0.000 0.430 98 K N 0.374 120.809 120.400 0.059 0.000 2.355 98 K HA 0.118 4.437 4.320 -0.001 0.000 0.270 98 K C -0.402 176.263 176.600 0.109 0.000 1.003 98 K CA -0.330 55.996 56.287 0.065 0.000 0.957 98 K CB 0.717 33.245 32.500 0.048 0.000 0.939 98 K HN 0.670 nan 8.250 nan 0.000 0.482 99 c N 4.481 123.154 118.600 0.122 0.000 2.638 99 c HA 0.046 4.616 4.570 -0.001 0.000 0.410 99 c C 0.480 174.691 174.090 0.201 0.000 1.404 99 c CA 0.099 56.544 56.329 0.194 0.000 1.651 99 c CB -0.922 41.691 42.510 0.172 0.000 2.495 99 c HN 0.867 nan 8.230 nan 0.000 0.606 100 Q N 3.883 123.841 119.800 0.263 0.000 2.157 100 Q HA 0.094 4.434 4.340 -0.001 0.000 0.229 100 Q C -0.567 175.478 176.000 0.075 0.000 0.827 100 Q CA -0.320 55.492 55.803 0.015 0.000 1.055 100 Q CB 0.425 28.975 28.738 -0.314 0.000 1.157 100 Q HN 0.897 nan 8.270 nan 0.000 0.482 101 Y N 2.065 122.536 120.300 0.286 0.000 2.712 101 Y HA 0.001 4.550 4.550 -0.001 0.000 0.333 101 Y C -0.321 175.678 175.900 0.165 0.000 1.225 101 Y CA 0.570 58.867 58.100 0.328 0.000 1.499 101 Y CB 0.545 39.206 38.460 0.335 0.000 1.288 101 Y HN -0.012 nan 8.280 nan 0.000 0.575 102 D N 3.326 123.281 120.400 -0.743 0.000 2.855 102 D HA 0.101 4.741 4.640 -0.001 0.000 0.241 102 D C 0.445 176.182 176.300 -0.939 0.000 1.277 102 D CA 0.138 53.749 54.000 -0.648 0.000 0.918 102 D CB 1.852 42.429 40.800 -0.372 0.000 1.462 102 D HN 0.666 nan 8.370 nan 0.000 0.559 103 S N 3.467 118.770 115.700 -0.662 0.000 2.440 103 S HA -0.247 4.223 4.470 -0.001 0.000 0.238 103 S C 1.591 176.054 174.600 -0.229 0.000 1.010 103 S CA 1.104 59.123 58.200 -0.303 0.000 0.972 103 S CB -0.300 62.885 63.200 -0.024 0.000 0.774 103 S HN 0.658 nan 8.310 nan 0.000 0.501 104 K N 0.386 120.582 120.400 -0.340 0.000 2.362 104 K HA -0.090 4.229 4.320 -0.001 0.000 0.200 104 K C 0.750 177.172 176.600 -0.297 0.000 1.046 104 K CA 1.084 57.162 56.287 -0.348 0.000 0.952 104 K CB -0.465 31.740 32.500 -0.491 0.000 0.753 104 K HN 0.629 nan 8.250 nan 0.000 0.466 105 Y N 1.198 121.429 120.300 -0.115 0.000 2.636 105 Y HA 0.225 4.774 4.550 -0.001 0.000 0.260 105 Y C 0.333 176.232 175.900 -0.001 0.000 1.177 105 Y CA -1.190 56.880 58.100 -0.050 0.000 1.209 105 Y CB 0.584 39.017 38.460 -0.045 0.000 1.166 105 Y HN -0.031 nan 8.280 nan 0.000 0.531 106 R N 1.413 121.981 120.500 0.114 0.000 2.538 106 R HA 0.169 4.508 4.340 -0.001 0.000 0.282 106 R C 0.641 177.025 176.300 0.140 0.000 1.009 106 R CA 0.830 57.029 56.100 0.165 0.000 1.063 106 R CB 0.682 31.074 30.300 0.154 0.000 0.945 106 R HN 0.329 nan 8.270 nan 0.000 0.414 107 A N 3.182 126.086 122.820 0.139 0.000 2.390 107 A HA 0.462 4.782 4.320 -0.001 0.000 0.225 107 A C -0.248 177.384 177.584 0.081 0.000 1.232 107 A CA 0.543 52.641 52.037 0.101 0.000 0.964 107 A CB 0.642 19.698 19.000 0.095 0.000 1.064 107 A HN 0.778 nan 8.150 nan 0.000 0.525 108 A N -0.987 121.884 122.820 0.086 0.000 2.601 108 A HA 0.700 5.019 4.320 -0.001 0.000 0.291 108 A C -0.288 177.327 177.584 0.052 0.000 1.075 108 A CA 0.214 52.287 52.037 0.059 0.000 0.671 108 A CB 0.368 19.397 19.000 0.048 0.000 1.277 108 A HN 0.823 nan 8.150 nan 0.000 0.417 109 T N -2.584 111.987 114.554 0.029 0.000 2.858 109 T HA 0.756 5.106 4.350 -0.001 0.000 0.285 109 T C -0.566 174.133 174.700 -0.002 0.000 1.052 109 T CA -0.516 61.590 62.100 0.009 0.000 1.009 109 T CB 1.247 70.121 68.868 0.009 0.000 1.241 109 T HN 2.069 nan 8.240 nan 0.000 0.542 110 C N 1.046 120.338 119.300 -0.013 0.000 2.782 110 C HA 0.725 5.185 4.460 -0.001 0.000 0.328 110 C C 1.290 176.274 174.990 -0.010 0.000 1.145 110 C CA 0.222 59.230 59.018 -0.016 0.000 1.358 110 C CB 0.891 28.630 27.740 -0.001 0.000 1.841 110 C HN 1.142 nan 8.230 nan 0.000 0.477 111 S N 2.878 118.568 115.700 -0.016 0.000 2.506 111 S HA 0.304 4.773 4.470 -0.001 0.000 0.219 111 S C 0.109 174.700 174.600 -0.016 0.000 1.031 111 S CA 0.038 58.230 58.200 -0.013 0.000 0.911 111 S CB -0.067 63.122 63.200 -0.018 0.000 0.812 111 S HN 0.982 nan 8.310 nan 0.000 0.497 112 K N -0.552 119.833 120.400 -0.024 0.000 2.735 112 K HA 0.493 4.812 4.320 -0.001 0.000 0.295 112 K C -1.882 174.688 176.600 -0.052 0.000 1.052 112 K CA -1.171 55.084 56.287 -0.052 0.000 0.853 112 K CB 0.515 32.941 32.500 -0.123 0.000 1.535 112 K HN 0.253 nan 8.250 nan 0.000 0.383 113 Y N -2.004 118.190 120.300 -0.177 0.000 2.615 113 Y HA 0.763 5.312 4.550 -0.001 0.000 0.341 113 Y C -1.398 174.322 175.900 -0.300 0.000 1.089 113 Y CA -0.953 56.967 58.100 -0.300 0.000 1.049 113 Y CB 2.367 40.730 38.460 -0.162 0.000 1.296 113 Y HN 0.578 nan 8.280 nan 0.000 0.470 114 T N 1.710 116.041 114.554 -0.372 0.000 2.881 114 T HA 0.349 4.698 4.350 -0.001 0.000 0.290 114 T C -1.257 173.362 174.700 -0.134 0.000 1.000 114 T CA -0.835 61.026 62.100 -0.398 0.000 0.978 114 T CB 1.456 69.913 68.868 -0.686 0.000 0.997 114 T HN 0.653 nan 8.240 nan 0.000 0.443 115 E N 2.634 122.836 120.200 0.004 0.000 2.134 115 E HA 0.407 4.756 4.350 -0.001 0.000 0.278 115 E C -0.212 176.436 176.600 0.080 0.000 0.959 115 E CA -0.559 55.909 56.400 0.114 0.000 0.783 115 E CB 1.243 31.044 29.700 0.169 0.000 1.095 115 E HN 0.442 nan 8.360 nan 0.000 0.399 116 L N 4.614 125.897 121.223 0.100 0.000 2.436 116 L HA 0.279 4.619 4.340 -0.001 0.000 0.265 116 L C -1.750 175.151 176.870 0.051 0.000 1.168 116 L CA -1.983 52.905 54.840 0.080 0.000 0.815 116 L CB -0.164 41.941 42.059 0.076 0.000 1.109 116 L HN 0.318 nan 8.230 nan 0.000 0.462 117 P HA -0.107 nan 4.420 nan 0.000 0.266 117 P C -0.801 176.507 177.300 0.013 0.000 1.195 117 P CA -0.028 63.098 63.100 0.043 0.000 0.768 117 P CB 0.244 31.968 31.700 0.040 0.000 0.838 118 Y N 2.346 122.587 120.300 -0.100 0.000 2.721 118 Y HA 0.201 4.751 4.550 -0.001 0.000 0.329 118 Y C 1.712 177.528 175.900 -0.141 0.000 1.211 118 Y CA 1.774 59.759 58.100 -0.193 0.000 1.512 118 Y CB -0.349 37.968 38.460 -0.238 0.000 1.249 118 Y HN 0.853 nan 8.280 nan 0.000 0.549 119 G N 4.841 113.157 108.800 -0.807 0.000 2.155 119 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 119 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 119 G C 0.147 174.935 174.900 -0.186 0.000 0.983 119 G CA -0.038 44.741 45.100 -0.535 0.000 0.676 119 G HN 0.565 nan 8.290 nan 0.000 0.528 120 R N 0.623 121.047 120.500 -0.126 0.000 2.296 120 R HA 0.290 4.629 4.340 -0.001 0.000 0.327 120 R C 1.136 177.433 176.300 -0.004 0.000 1.137 120 R CA -0.237 55.844 56.100 -0.032 0.000 1.020 120 R CB 0.503 30.800 30.300 -0.005 0.000 1.110 120 R HN 0.569 nan 8.270 nan 0.000 0.499 121 E N 1.147 121.382 120.200 0.058 0.000 2.208 121 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 121 E C 0.828 177.555 176.600 0.211 0.000 0.988 121 E CA 1.206 57.727 56.400 0.203 0.000 0.828 121 E CB 0.357 30.248 29.700 0.317 0.000 0.763 121 E HN 0.548 nan 8.360 nan 0.000 0.478 122 D N 0.461 120.920 120.400 0.097 0.000 2.149 122 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 122 D C 1.972 178.308 176.300 0.060 0.000 0.972 122 D CA 0.659 54.692 54.000 0.056 0.000 0.835 122 D CB -0.520 40.295 40.800 0.025 0.000 0.966 122 D HN 0.055 nan 8.370 nan 0.000 0.476 123 V N 0.636 120.582 119.914 0.054 0.000 2.453 123 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 123 V C 2.498 178.628 176.094 0.059 0.000 1.048 123 V CA 0.998 63.329 62.300 0.051 0.000 1.049 123 V CB -0.525 31.322 31.823 0.040 0.000 0.672 123 V HN 0.136 nan 8.190 nan 0.000 0.457 124 L N 0.592 121.843 121.223 0.047 0.000 2.056 124 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 124 L C 2.379 179.329 176.870 0.133 0.000 1.078 124 L CA 2.107 56.942 54.840 -0.008 0.000 0.749 124 L CB -0.811 41.099 42.059 -0.248 0.000 0.901 124 L HN 0.260 nan 8.230 nan 0.000 0.433 125 K N -0.470 120.092 120.400 0.271 0.000 2.057 125 K HA -0.260 4.059 4.320 -0.001 0.000 0.207 125 K C 2.153 178.822 176.600 0.115 0.000 1.049 125 K CA 1.817 58.191 56.287 0.145 0.000 0.931 125 K CB -0.209 32.190 32.500 -0.168 0.000 0.714 125 K HN 0.545 nan 8.250 nan 0.000 0.440 126 E N -0.170 120.083 120.200 0.089 0.000 2.077 126 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 126 E C 1.760 178.422 176.600 0.102 0.000 0.989 126 E CA 1.025 57.481 56.400 0.094 0.000 0.800 126 E CB -0.109 29.629 29.700 0.063 0.000 0.746 126 E HN 0.435 nan 8.360 nan 0.000 0.452 127 A N 0.485 123.347 122.820 0.070 0.000 1.898 127 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 127 A C 2.380 179.969 177.584 0.010 0.000 1.181 127 A CA 1.342 53.357 52.037 -0.036 0.000 0.620 127 A CB -0.573 18.392 19.000 -0.058 0.000 0.819 127 A HN 0.224 nan 8.150 nan 0.000 0.442 128 V N -0.238 119.786 119.914 0.184 0.000 2.427 128 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 128 V C 2.990 179.420 176.094 0.561 0.000 1.051 128 V CA 1.836 64.356 62.300 0.367 0.000 1.048 128 V CB -1.077 31.088 31.823 0.570 0.000 0.666 128 V HN 0.610 nan 8.190 nan 0.000 0.456 129 A N 0.318 123.419 122.820 0.469 0.000 1.897 129 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 129 A C 2.007 179.768 177.584 0.295 0.000 1.181 129 A CA 1.835 54.093 52.037 0.367 0.000 0.620 129 A CB -0.388 18.804 19.000 0.319 0.000 0.821 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 N N -1.063 117.766 118.700 0.215 0.000 2.415 130 N HA 0.039 4.779 4.740 -0.001 0.000 0.174 130 N C 1.308 176.880 175.510 0.104 0.000 1.048 130 N CA 0.679 53.819 53.050 0.149 0.000 0.895 130 N CB 0.150 38.685 38.487 0.079 0.000 1.036 130 N HN 0.321 nan 8.380 nan 0.000 0.449 131 K N -0.087 120.299 120.400 -0.022 0.000 2.273 131 K HA 0.369 4.688 4.320 -0.001 0.000 0.206 131 K C 1.155 177.547 176.600 -0.347 0.000 1.072 131 K CA 0.610 56.749 56.287 -0.246 0.000 0.953 131 K CB 0.528 32.593 32.500 -0.726 0.000 1.043 131 K HN 0.186 nan 8.250 nan 0.000 0.477 132 G N 0.990 109.513 108.800 -0.461 0.000 2.362 132 G HA2 0.076 4.036 3.960 -0.001 0.000 0.288 132 G HA3 0.076 4.036 3.960 -0.001 0.000 0.288 132 G C -3.161 171.254 174.900 -0.808 0.000 1.305 132 G CA -1.114 43.300 45.100 -1.144 0.000 0.910 132 G HN -0.218 nan 8.290 nan 0.000 0.518 133 P HA 0.396 nan 4.420 nan 0.000 0.267 133 P C -0.314 176.901 177.300 -0.141 0.000 1.200 133 P CA -0.144 62.763 63.100 -0.323 0.000 0.772 133 P CB 1.055 32.629 31.700 -0.210 0.000 0.855 134 V N 2.838 122.743 119.914 -0.016 0.000 2.540 134 V HA 0.241 4.360 4.120 -0.001 0.000 0.302 134 V C 0.194 176.336 176.094 0.080 0.000 1.035 134 V CA -0.452 61.883 62.300 0.059 0.000 0.873 134 V CB 1.906 33.755 31.823 0.044 0.000 0.992 134 V HN 0.442 nan 8.190 nan 0.000 0.428 135 S N 3.461 119.253 115.700 0.153 0.000 2.548 135 S HA 0.611 5.080 4.470 -0.001 0.000 0.277 135 S C -0.145 174.502 174.600 0.077 0.000 1.315 135 S CA -0.400 57.873 58.200 0.121 0.000 1.050 135 S CB 1.156 64.471 63.200 0.192 0.000 0.918 135 S HN 0.923 nan 8.310 nan 0.000 0.497 136 V N 0.194 120.121 119.914 0.021 0.000 3.188 136 V HA 1.018 5.137 4.120 -0.001 0.000 0.305 136 V C -0.081 176.013 176.094 0.000 0.000 1.232 136 V CA -1.025 61.281 62.300 0.009 0.000 1.043 136 V CB 1.626 33.410 31.823 -0.066 0.000 1.068 136 V HN 0.844 nan 8.190 nan 0.000 0.439 137 G N 0.337 109.164 108.800 0.045 0.000 2.416 137 G HA2 0.780 4.740 3.960 -0.001 0.000 0.329 137 G HA3 0.780 4.740 3.960 -0.001 0.000 0.329 137 G C -0.662 174.252 174.900 0.023 0.000 1.173 137 G CA -0.259 44.861 45.100 0.033 0.000 0.929 137 G HN 1.910 nan 8.290 nan 0.000 0.475 138 V N -0.802 119.097 119.914 -0.025 0.000 3.102 138 V HA 0.700 4.819 4.120 -0.001 0.000 0.312 138 V C -1.033 175.006 176.094 -0.091 0.000 1.135 138 V CA -1.307 60.965 62.300 -0.048 0.000 1.022 138 V CB 2.235 34.016 31.823 -0.070 0.000 1.056 138 V HN 0.563 nan 8.190 nan 0.000 0.436 139 D N 2.237 122.593 120.400 -0.073 0.000 2.352 139 D HA 0.582 5.221 4.640 -0.001 0.000 0.245 139 D C 0.503 176.689 176.300 -0.191 0.000 1.224 139 D CA 0.370 54.337 54.000 -0.056 0.000 0.879 139 D CB 1.238 42.075 40.800 0.060 0.000 1.057 139 D HN 1.016 nan 8.370 nan 0.000 0.491 140 A N 4.829 127.411 122.820 -0.397 0.000 2.630 140 A HA 0.165 4.485 4.320 -0.001 0.000 0.290 140 A C 1.163 178.588 177.584 -0.266 0.000 1.267 140 A CA -0.417 51.121 52.037 -0.831 0.000 0.950 140 A CB 0.056 18.138 19.000 -1.529 0.000 1.144 140 A HN 0.516 nan 8.150 nan 0.000 0.527 141 R N 0.620 121.025 120.500 -0.158 0.000 2.752 141 R HA 0.168 4.508 4.340 -0.001 0.000 0.279 141 R C -0.936 175.124 176.300 -0.400 0.000 1.212 141 R CA 0.147 56.140 56.100 -0.179 0.000 1.169 141 R CB -0.243 29.914 30.300 -0.238 0.000 1.286 141 R HN 0.626 nan 8.270 nan 0.000 0.564 142 H N -1.428 117.813 119.070 0.285 0.000 2.637 142 H HA 0.200 4.755 4.556 -0.001 0.000 0.363 142 H C -1.824 173.782 175.328 0.463 0.000 1.131 142 H CA -2.101 54.130 56.048 0.305 0.000 1.183 142 H CB 1.902 31.825 29.762 0.268 0.000 1.637 142 H HN -0.193 nan 8.280 nan 0.000 0.531 143 P HA -0.237 nan 4.420 nan 0.000 0.216 143 P C 1.458 179.065 177.300 0.511 0.000 1.150 143 P CA 1.965 65.312 63.100 0.413 0.000 0.843 143 P CB 0.179 32.017 31.700 0.229 0.000 0.787 144 S N -1.442 114.558 115.700 0.501 0.000 2.402 144 S HA -0.235 4.235 4.470 -0.001 0.000 0.233 144 S C 1.898 176.884 174.600 0.643 0.000 1.030 144 S CA 1.014 59.540 58.200 0.543 0.000 1.003 144 S CB -1.817 61.708 63.200 0.541 0.000 0.813 144 S HN 0.077 nan 8.310 nan 0.000 0.477 145 F N 1.564 121.796 119.950 0.468 0.000 2.113 145 F HA 0.086 4.612 4.527 -0.001 0.000 0.297 145 F C 1.781 177.757 175.800 0.293 0.000 1.103 145 F CA 1.166 59.217 58.000 0.084 0.000 1.248 145 F CB -0.368 38.598 39.000 -0.056 0.000 0.999 145 F HN 0.149 nan 8.300 nan 0.000 0.475 146 F N 0.227 120.504 119.950 0.545 0.000 2.234 146 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 146 F C 1.917 177.919 175.800 0.338 0.000 1.087 146 F CA 1.162 59.432 58.000 0.450 0.000 1.340 146 F CB -0.628 38.509 39.000 0.228 0.000 1.031 146 F HN -0.086 nan 8.300 nan 0.000 0.500 147 L N -1.619 119.870 121.223 0.443 0.000 2.591 147 L HA -0.010 4.329 4.340 -0.001 0.000 0.228 147 L C 0.287 177.262 176.870 0.175 0.000 1.133 147 L CA -0.327 54.675 54.840 0.271 0.000 0.880 147 L CB -0.739 41.460 42.059 0.233 0.000 1.033 147 L HN 0.059 nan 8.230 nan 0.000 0.450 148 Y N 1.257 121.581 120.300 0.040 0.000 2.811 148 Y HA -0.145 4.405 4.550 -0.001 0.000 0.334 148 Y C 1.291 177.049 175.900 -0.237 0.000 1.247 148 Y CA 0.567 58.603 58.100 -0.107 0.000 1.526 148 Y CB 0.376 38.638 38.460 -0.330 0.000 1.284 148 Y HN 0.004 nan 8.280 nan 0.000 0.586 149 R N 2.391 122.342 120.500 -0.915 0.000 2.320 149 R HA 0.211 4.551 4.340 -0.001 0.000 0.193 149 R C -0.392 175.337 176.300 -0.952 0.000 0.885 149 R CA 0.946 56.606 56.100 -0.733 0.000 1.085 149 R CB -0.100 29.989 30.300 -0.352 0.000 1.253 149 R HN 0.724 nan 8.270 nan 0.000 0.636 150 S N -1.801 113.269 115.700 -1.050 0.000 2.615 150 S HA 0.633 5.102 4.470 -0.001 0.000 0.268 150 S C 0.066 174.508 174.600 -0.263 0.000 1.146 150 S CA -0.065 57.784 58.200 -0.585 0.000 0.818 150 S CB 1.839 64.869 63.200 -0.282 0.000 1.111 150 S HN 0.577 nan 8.310 nan 0.000 0.465 151 G N -0.417 108.365 108.800 -0.030 0.000 2.660 151 G HA2 0.028 3.988 3.960 -0.001 0.000 0.215 151 G HA3 0.028 3.988 3.960 -0.001 0.000 0.215 151 G C -0.868 174.151 174.900 0.197 0.000 1.345 151 G CA -0.438 44.698 45.100 0.059 0.000 0.877 151 G HN 1.772 nan 8.290 nan 0.000 0.549 152 V N 1.037 121.051 119.914 0.166 0.000 2.385 152 V HA 0.431 4.550 4.120 -0.001 0.000 0.269 152 V C 0.252 176.531 176.094 0.308 0.000 1.043 152 V CA -0.274 62.151 62.300 0.208 0.000 0.906 152 V CB 0.966 32.892 31.823 0.170 0.000 0.995 152 V HN 0.828 nan 8.190 nan 0.000 0.467 153 Y N 6.569 127.000 120.300 0.218 0.000 2.436 153 Y HA 0.388 4.938 4.550 -0.001 0.000 0.336 153 Y C -0.759 175.308 175.900 0.278 0.000 1.049 153 Y CA -0.346 57.897 58.100 0.239 0.000 1.294 153 Y CB 0.321 38.799 38.460 0.031 0.000 1.179 153 Y HN 0.635 nan 8.280 nan 0.000 0.520 154 Y N 5.805 125.876 120.300 -0.383 0.000 2.354 154 Y HA 0.407 4.956 4.550 -0.001 0.000 0.330 154 Y C -1.620 174.050 175.900 -0.385 0.000 1.011 154 Y CA -1.008 56.828 58.100 -0.440 0.000 1.099 154 Y CB 1.161 39.425 38.460 -0.326 0.000 1.179 154 Y HN 0.640 nan 8.280 nan 0.000 0.442 155 E N 8.593 128.368 120.200 -0.708 0.000 2.186 155 E HA 0.474 4.823 4.350 -0.001 0.000 0.255 155 E C -2.467 173.825 176.600 -0.513 0.000 0.881 155 E CA -3.033 53.058 56.400 -0.515 0.000 0.752 155 E CB 1.712 31.171 29.700 -0.403 0.000 1.176 155 E HN 0.405 nan 8.360 nan 0.000 0.421 156 P HA -0.172 nan 4.420 nan 0.000 0.217 156 P C 0.712 177.916 177.300 -0.160 0.000 1.148 156 P CA 1.414 64.407 63.100 -0.178 0.000 0.828 156 P CB 0.241 31.948 31.700 0.012 0.000 0.783 157 S N -3.188 112.379 115.700 -0.221 0.000 2.634 157 S HA 0.068 4.537 4.470 -0.001 0.000 0.221 157 S C 0.777 175.116 174.600 -0.436 0.000 0.952 157 S CA -0.548 57.515 58.200 -0.229 0.000 0.930 157 S CB -1.446 61.665 63.200 -0.149 0.000 0.780 157 S HN 0.033 nan 8.310 nan 0.000 0.498 158 c N 3.241 121.553 118.600 -0.481 0.000 2.689 158 c HA 0.633 5.203 4.570 -0.001 0.000 0.409 158 c C 1.308 175.305 174.090 -0.155 0.000 1.293 158 c CA 0.306 56.379 56.329 -0.427 0.000 2.136 158 c CB 0.289 42.475 42.510 -0.540 0.000 2.719 158 c HN 0.788 nan 8.230 nan 0.000 0.644 159 T N 1.397 115.945 114.554 -0.010 0.000 2.858 159 T HA 0.405 4.754 4.350 -0.001 0.000 0.285 159 T C -0.146 174.581 174.700 0.047 0.000 1.052 159 T CA -0.492 61.632 62.100 0.041 0.000 1.009 159 T CB 1.348 70.276 68.868 0.099 0.000 1.241 159 T HN 0.485 nan 8.240 nan 0.000 0.542 160 Q N 0.414 120.263 119.800 0.082 0.000 2.280 160 Q HA 0.347 4.686 4.340 -0.001 0.000 0.202 160 Q C -0.233 175.868 176.000 0.167 0.000 0.903 160 Q CA -0.015 55.857 55.803 0.115 0.000 0.948 160 Q CB 0.056 28.890 28.738 0.159 0.000 1.058 160 Q HN 0.453 nan 8.270 nan 0.000 0.493 161 N N 1.097 119.877 118.700 0.134 0.000 2.521 161 N HA 0.102 4.842 4.740 -0.001 0.000 0.236 161 N C -0.526 175.049 175.510 0.108 0.000 1.067 161 N CA -0.037 53.093 53.050 0.134 0.000 0.939 161 N CB 1.145 39.689 38.487 0.095 0.000 1.201 161 N HN 0.038 nan 8.380 nan 0.000 0.511 162 V N 0.725 120.724 119.914 0.142 0.000 2.785 162 V HA 0.483 4.602 4.120 -0.001 0.000 0.300 162 V C 0.632 176.749 176.094 0.040 0.000 1.062 162 V CA -0.522 61.832 62.300 0.090 0.000 1.029 162 V CB 1.418 33.330 31.823 0.149 0.000 1.024 162 V HN 0.668 nan 8.190 nan 0.000 0.477 163 N N -0.491 118.210 118.700 0.001 0.000 1.986 163 N HA 0.172 4.911 4.740 -0.001 0.000 0.227 163 N C -0.324 175.190 175.510 0.007 0.000 1.387 163 N CA -0.205 52.837 53.050 -0.013 0.000 0.810 163 N CB -0.114 38.367 38.487 -0.010 0.000 1.140 163 N HN 0.885 nan 8.380 nan 0.000 0.504 164 H N 0.278 119.256 119.070 -0.153 0.000 2.727 164 H HA 0.676 5.232 4.556 -0.001 0.000 0.330 164 H C -0.275 174.948 175.328 -0.174 0.000 0.986 164 H CA -0.690 55.237 56.048 -0.203 0.000 1.251 164 H CB 1.172 30.701 29.762 -0.388 0.000 1.493 164 H HN 0.260 nan 8.280 nan 0.000 0.515 165 G N 3.806 112.336 108.800 -0.450 0.000 2.370 165 G HA2 0.498 4.457 3.960 -0.001 0.000 0.272 165 G HA3 0.498 4.457 3.960 -0.001 0.000 0.272 165 G C -0.456 174.197 174.900 -0.411 0.000 1.208 165 G CA 0.257 45.173 45.100 -0.305 0.000 0.856 165 G HN 0.672 nan 8.290 nan 0.000 0.500 166 V N 0.373 120.151 119.914 -0.226 0.000 3.076 166 V HA 0.848 4.967 4.120 -0.001 0.000 0.311 166 V C -1.155 174.894 176.094 -0.075 0.000 1.346 166 V CA -1.338 60.854 62.300 -0.181 0.000 1.056 166 V CB 1.686 33.431 31.823 -0.129 0.000 1.093 166 V HN 0.731 nan 8.190 nan 0.000 0.468 167 L N 0.740 121.943 121.223 -0.032 0.000 2.404 167 L HA 0.749 5.089 4.340 -0.001 0.000 0.272 167 L C -0.769 176.155 176.870 0.091 0.000 0.980 167 L CA -0.334 54.523 54.840 0.027 0.000 0.836 167 L CB 1.783 43.860 42.059 0.030 0.000 1.238 167 L HN 0.632 nan 8.230 nan 0.000 0.408 168 V N 6.086 126.056 119.914 0.094 0.000 2.405 168 V HA 0.142 4.261 4.120 -0.001 0.000 0.264 168 V C 0.923 177.156 176.094 0.231 0.000 1.048 168 V CA 0.173 62.580 62.300 0.179 0.000 0.966 168 V CB 1.065 32.947 31.823 0.099 0.000 1.015 168 V HN 0.672 nan 8.190 nan 0.000 0.477 169 V N 2.135 122.239 119.914 0.317 0.000 3.376 169 V HA 0.832 4.951 4.120 -0.001 0.000 0.313 169 V C 0.643 177.023 176.094 0.476 0.000 1.393 169 V CA 0.610 63.127 62.300 0.362 0.000 1.125 169 V CB -0.256 31.781 31.823 0.357 0.000 1.037 169 V HN 0.985 nan 8.190 nan 0.000 0.440 170 G N -0.015 109.061 108.800 0.460 0.000 2.315 170 G HA2 0.517 4.477 3.960 -0.001 0.000 0.294 170 G HA3 0.517 4.477 3.960 -0.001 0.000 0.294 170 G C -1.596 173.560 174.900 0.426 0.000 1.300 170 G CA -0.105 45.200 45.100 0.340 0.000 0.843 170 G HN 1.103 nan 8.290 nan 0.000 0.527 171 Y N -2.399 117.982 120.300 0.136 0.000 2.656 171 Y HA 0.895 5.444 4.550 -0.001 0.000 0.334 171 Y C 0.290 175.940 175.900 -0.417 0.000 1.179 171 Y CA -0.503 57.514 58.100 -0.138 0.000 1.050 171 Y CB 1.181 39.489 38.460 -0.252 0.000 1.308 171 Y HN 1.971 nan 8.280 nan 0.000 0.456 172 G N 0.556 108.917 108.800 -0.732 0.000 2.393 172 G HA2 0.462 4.421 3.960 -0.001 0.000 0.264 172 G HA3 0.462 4.421 3.960 -0.001 0.000 0.264 172 G C -2.334 172.010 174.900 -0.926 0.000 1.221 172 G CA -0.303 44.368 45.100 -0.716 0.000 0.912 172 G HN 1.271 nan 8.290 nan 0.000 0.483 173 D N -1.902 118.239 120.400 -0.430 0.000 2.837 173 D HA 0.502 5.142 4.640 -0.001 0.000 0.220 173 D C -1.314 175.131 176.300 0.241 0.000 1.236 173 D CA -0.674 53.283 54.000 -0.071 0.000 0.838 173 D CB 2.232 42.985 40.800 -0.078 0.000 1.647 173 D HN 0.599 nan 8.370 nan 0.000 0.486 174 L N 2.468 123.871 121.223 0.300 0.000 2.297 174 L HA 0.501 4.840 4.340 -0.001 0.000 0.277 174 L C -0.544 176.381 176.870 0.091 0.000 1.040 174 L CA -0.057 54.898 54.840 0.192 0.000 0.867 174 L CB -0.566 41.579 42.059 0.143 0.000 1.244 174 L HN 0.707 nan 8.230 nan 0.000 0.433 175 N N 4.188 122.923 118.700 0.058 0.000 2.714 175 N HA -0.197 4.542 4.740 -0.001 0.000 0.253 175 N C 1.003 176.522 175.510 0.015 0.000 1.024 175 N CA 0.750 53.815 53.050 0.025 0.000 0.726 175 N CB -0.949 37.548 38.487 0.018 0.000 0.908 175 N HN 1.138 nan 8.380 nan 0.000 0.542 176 G N -0.645 108.160 108.800 0.009 0.000 2.336 176 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.233 176 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.233 176 G C 0.016 174.908 174.900 -0.013 0.000 1.053 176 G CA 0.321 45.414 45.100 -0.011 0.000 0.625 176 G HN 0.354 nan 8.290 nan 0.000 0.511 177 K N 2.441 122.853 120.400 0.019 0.000 2.278 177 K HA 0.266 4.585 4.320 -0.001 0.000 0.289 177 K C 0.221 176.861 176.600 0.066 0.000 1.080 177 K CA -0.063 56.241 56.287 0.028 0.000 0.934 177 K CB 0.602 33.133 32.500 0.051 0.000 1.093 177 K HN 0.573 nan 8.250 nan 0.000 0.459 178 E N 2.608 122.789 120.200 -0.031 0.000 2.392 178 E HA 0.047 4.396 4.350 -0.001 0.000 0.264 178 E C -0.496 176.063 176.600 -0.068 0.000 1.024 178 E CA 0.189 56.504 56.400 -0.141 0.000 0.903 178 E CB 0.376 29.943 29.700 -0.222 0.000 0.963 178 E HN 0.401 nan 8.360 nan 0.000 0.432 179 Y N -0.947 119.266 120.300 -0.145 0.000 2.625 179 Y HA 0.549 5.098 4.550 -0.001 0.000 0.338 179 Y C -1.682 174.133 175.900 -0.141 0.000 1.123 179 Y CA -1.733 56.319 58.100 -0.081 0.000 1.046 179 Y CB 0.735 39.233 38.460 0.064 0.000 1.299 179 Y HN 0.438 nan 8.280 nan 0.000 0.464 180 W N 2.646 124.193 121.300 0.412 0.000 2.478 180 W HA 0.599 5.259 4.660 -0.001 0.000 0.318 180 W C -1.036 175.770 176.519 0.477 0.000 1.062 180 W CA -0.884 56.672 57.345 0.351 0.000 1.210 180 W CB 1.967 31.577 29.460 0.250 0.000 1.325 180 W HN 0.528 nan 8.180 nan 0.000 0.496 181 L N 5.347 126.983 121.223 0.690 0.000 2.261 181 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 181 L C -0.747 176.392 176.870 0.448 0.000 1.059 181 L CA -0.354 54.800 54.840 0.525 0.000 0.816 181 L CB 0.277 42.602 42.059 0.443 0.000 1.191 181 L HN 0.174 nan 8.230 nan 0.000 0.431 182 V N 5.659 125.804 119.914 0.385 0.000 2.417 182 V HA 0.380 4.499 4.120 -0.001 0.000 0.291 182 V C 0.119 176.360 176.094 0.244 0.000 1.024 182 V CA -0.864 61.607 62.300 0.286 0.000 0.861 182 V CB 1.451 33.394 31.823 0.200 0.000 0.985 182 V HN 0.684 nan 8.190 nan 0.000 0.436 183 K N 4.058 124.536 120.400 0.131 0.000 2.276 183 K HA 0.310 4.629 4.320 -0.001 0.000 0.285 183 K C -0.242 176.226 176.600 -0.221 0.000 1.062 183 K CA -0.318 55.837 56.287 -0.221 0.000 0.918 183 K CB 0.635 33.072 32.500 -0.106 0.000 1.055 183 K HN 0.719 nan 8.250 nan 0.000 0.477 184 N N 0.626 119.143 118.700 -0.306 0.000 2.530 184 N HA 0.227 4.966 4.740 -0.001 0.000 0.283 184 N C -0.704 174.580 175.510 -0.376 0.000 1.238 184 N CA -0.543 52.296 53.050 -0.352 0.000 0.971 184 N CB 1.452 39.646 38.487 -0.489 0.000 1.195 184 N HN 0.490 nan 8.380 nan 0.000 0.583 185 S N -0.649 114.780 115.700 -0.452 0.000 2.751 185 S HA 0.265 4.734 4.470 -0.001 0.000 0.247 185 S C -0.481 173.959 174.600 -0.266 0.000 1.103 185 S CA -0.642 57.269 58.200 -0.481 0.000 1.090 185 S CB -0.530 62.268 63.200 -0.671 0.000 0.928 185 S HN 0.520 nan 8.310 nan 0.000 0.502 186 W N 2.527 123.632 121.300 -0.325 0.000 3.194 186 W HA 0.605 5.264 4.660 -0.001 0.000 0.408 186 W C 1.146 177.674 176.519 0.015 0.000 1.072 186 W CA -0.388 56.804 57.345 -0.255 0.000 1.953 186 W CB -0.404 28.832 29.460 -0.374 0.000 1.091 186 W HN 0.751 nan 8.180 nan 0.000 0.699 187 G N 0.743 109.664 108.800 0.203 0.000 2.781 187 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.683 187 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.683 187 G C 0.653 175.609 174.900 0.093 0.000 1.390 187 G CA -0.223 44.974 45.100 0.163 0.000 0.850 187 G HN 0.553 nan 8.290 nan 0.000 0.557 188 H N 0.130 119.280 119.070 0.133 0.000 2.556 188 H HA 0.118 4.673 4.556 -0.001 0.000 0.268 188 H C 1.431 176.833 175.328 0.124 0.000 0.996 188 H CA 0.796 56.914 56.048 0.118 0.000 1.157 188 H CB 0.182 29.992 29.762 0.080 0.000 1.355 188 H HN 0.339 nan 8.280 nan 0.000 0.597 189 N N 0.752 119.564 118.700 0.186 0.000 2.356 189 N HA -0.017 4.722 4.740 -0.001 0.000 0.178 189 N C 0.074 175.699 175.510 0.192 0.000 1.075 189 N CA -0.131 53.032 53.050 0.187 0.000 0.889 189 N CB 0.062 38.619 38.487 0.117 0.000 0.999 189 N HN 0.248 nan 8.380 nan 0.000 0.464 190 F N 2.039 122.068 119.950 0.132 0.000 2.456 190 F HA 0.409 4.936 4.527 -0.001 0.000 0.358 190 F C 1.465 177.351 175.800 0.144 0.000 1.095 190 F CA 0.093 58.188 58.000 0.157 0.000 1.216 190 F CB 0.239 39.385 39.000 0.244 0.000 1.125 190 F HN 0.270 nan 8.300 nan 0.000 0.549 191 G N 5.345 113.602 108.800 -0.905 0.000 2.651 191 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.315 191 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.315 191 G C 0.007 174.757 174.900 -0.251 0.000 1.258 191 G CA 0.544 45.226 45.100 -0.697 0.000 1.002 191 G HN 0.806 nan 8.290 nan 0.000 0.551 192 E N 2.277 122.456 120.200 -0.035 0.000 1.979 192 E HA 0.382 4.732 4.350 -0.001 0.000 0.285 192 E C 0.072 176.773 176.600 0.169 0.000 1.188 192 E CA 0.312 56.742 56.400 0.050 0.000 1.214 192 E CB -0.348 29.409 29.700 0.096 0.000 1.210 192 E HN 0.517 nan 8.360 nan 0.000 0.477 193 E N 0.471 120.747 120.200 0.128 0.000 2.297 193 E HA -0.299 4.050 4.350 -0.001 0.000 0.228 193 E C 0.757 177.541 176.600 0.306 0.000 1.213 193 E CA 0.307 56.831 56.400 0.206 0.000 0.712 193 E CB -1.291 28.512 29.700 0.171 0.000 1.202 193 E HN 0.922 nan 8.360 nan 0.000 0.376 194 G N -1.676 107.279 108.800 0.258 0.000 2.213 194 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.226 194 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.226 194 G C -0.214 174.682 174.900 -0.006 0.000 0.992 194 G CA 0.137 45.338 45.100 0.169 0.000 0.632 194 G HN 0.273 nan 8.290 nan 0.000 0.511 195 Y N -0.340 120.077 120.300 0.194 0.000 2.528 195 Y HA 0.807 5.357 4.550 -0.001 0.000 0.335 195 Y C 0.335 176.308 175.900 0.121 0.000 1.093 195 Y CA -0.972 57.224 58.100 0.159 0.000 1.134 195 Y CB 1.855 40.380 38.460 0.109 0.000 1.253 195 Y HN 0.289 nan 8.280 nan 0.000 0.478 196 I N 1.609 122.294 120.570 0.191 0.000 2.571 196 I HA 0.480 4.650 4.170 -0.001 0.000 0.289 196 I C -1.342 174.738 176.117 -0.061 0.000 1.115 196 I CA -0.751 60.440 61.300 -0.183 0.000 1.045 196 I CB 1.195 38.859 38.000 -0.560 0.000 1.238 196 I HN 0.593 nan 8.210 nan 0.000 0.424 197 R N 7.911 128.373 120.500 -0.063 0.000 2.202 197 R HA 0.562 4.901 4.340 -0.001 0.000 0.334 197 R C -0.952 175.440 176.300 0.154 0.000 1.036 197 R CA -0.413 55.709 56.100 0.036 0.000 0.878 197 R CB 1.301 31.404 30.300 -0.327 0.000 1.067 197 R HN 0.599 nan 8.270 nan 0.000 0.457 198 M N 1.945 121.750 119.600 0.342 0.000 2.404 198 M HA 0.342 4.821 4.480 -0.001 0.000 0.338 198 M C 0.220 176.812 176.300 0.486 0.000 1.150 198 M CA -0.794 54.781 55.300 0.460 0.000 1.016 198 M CB 2.040 34.938 32.600 0.498 0.000 1.672 198 M HN 0.602 nan 8.290 nan 0.000 0.448 199 A N 3.188 126.254 122.820 0.410 0.000 2.580 199 A HA 0.094 4.413 4.320 -0.001 0.000 0.244 199 A C 0.018 177.772 177.584 0.284 0.000 1.045 199 A CA 0.524 52.709 52.037 0.246 0.000 0.761 199 A CB -0.084 18.942 19.000 0.043 0.000 0.962 199 A HN 0.905 nan 8.150 nan 0.000 0.512 200 R N 2.720 123.252 120.500 0.052 0.000 2.664 200 R HA 0.368 4.707 4.340 -0.001 0.000 0.286 200 R C -0.222 176.040 176.300 -0.063 0.000 0.967 200 R CA -0.529 55.477 56.100 -0.156 0.000 0.933 200 R CB 0.472 30.238 30.300 -0.890 0.000 1.146 200 R HN 0.821 nan 8.270 nan 0.000 0.468 201 N N 1.940 120.667 118.700 0.044 0.000 2.740 201 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 201 N C -1.153 174.389 175.510 0.053 0.000 1.062 201 N CA 0.989 54.059 53.050 0.033 0.000 0.704 201 N CB -0.644 37.807 38.487 -0.060 0.000 0.968 201 N HN 0.509 nan 8.380 nan 0.000 0.547 202 K N 0.213 120.688 120.400 0.126 0.000 3.205 202 K HA 0.409 4.728 4.320 -0.001 0.000 0.202 202 K C 0.675 177.394 176.600 0.198 0.000 1.160 202 K CA 0.463 56.835 56.287 0.141 0.000 0.995 202 K CB 0.016 32.614 32.500 0.162 0.000 1.041 202 K HN 0.334 nan 8.250 nan 0.000 0.507 203 G N 2.172 111.059 108.800 0.144 0.000 2.314 203 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.292 203 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.292 203 G C -0.033 174.952 174.900 0.142 0.000 1.059 203 G CA 0.320 45.498 45.100 0.131 0.000 0.982 203 G HN 0.609 nan 8.290 nan 0.000 0.505 204 N N -0.640 118.151 118.700 0.150 0.000 2.696 204 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 204 N C 0.190 175.791 175.510 0.152 0.000 1.031 204 N CA 1.386 54.503 53.050 0.112 0.000 0.730 204 N CB -1.788 36.693 38.487 -0.010 0.000 0.894 204 N HN 0.971 nan 8.380 nan 0.000 0.544 205 H N 0.680 119.834 119.070 0.141 0.000 3.070 205 H HA 0.063 4.619 4.556 -0.001 0.000 0.313 205 H C 0.949 176.347 175.328 0.116 0.000 0.997 205 H CA 1.576 57.701 56.048 0.129 0.000 1.438 205 H CB 0.204 30.084 29.762 0.196 0.000 1.455 205 H HN 0.631 nan 8.280 nan 0.000 0.575 206 c N 3.102 121.502 118.600 -0.333 0.000 4.326 206 c HA -0.204 4.365 4.570 -0.001 0.000 0.284 206 c C 1.622 175.685 174.090 -0.045 0.000 1.419 206 c CA 0.972 57.180 56.329 -0.201 0.000 1.920 206 c CB -2.384 40.029 42.510 -0.161 0.000 1.306 206 c HN 1.270 nan 8.230 nan 0.000 0.786 207 G N -0.413 108.373 108.800 -0.024 0.000 2.179 207 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 207 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 207 G C 0.577 175.434 174.900 -0.071 0.000 1.010 207 G CA 0.559 45.636 45.100 -0.037 0.000 0.736 207 G HN 0.995 nan 8.290 nan 0.000 0.513 208 I N -0.156 120.385 120.570 -0.049 0.000 2.264 208 I HA 0.028 4.197 4.170 -0.001 0.000 0.248 208 I C 2.447 178.419 176.117 -0.241 0.000 1.111 208 I CA 2.276 63.508 61.300 -0.114 0.000 1.382 208 I CB 0.033 37.979 38.000 -0.091 0.000 1.060 208 I HN 0.419 nan 8.210 nan 0.000 0.418 209 A N -1.203 121.459 122.820 -0.264 0.000 2.379 209 A HA 0.170 4.489 4.320 -0.001 0.000 0.236 209 A C 2.030 179.339 177.584 -0.458 0.000 1.272 209 A CA 0.342 52.184 52.037 -0.325 0.000 0.886 209 A CB -0.268 18.581 19.000 -0.252 0.000 0.962 209 A HN 0.369 nan 8.150 nan 0.000 0.504 210 S N -0.357 115.033 115.700 -0.517 0.000 2.345 210 S HA 0.036 4.505 4.470 -0.001 0.000 0.220 210 S C 0.093 174.149 174.600 -0.908 0.000 1.031 210 S CA 1.126 58.731 58.200 -0.992 0.000 0.996 210 S CB -0.248 62.606 63.200 -0.576 0.000 0.882 210 S HN 0.578 nan 8.310 nan 0.000 0.445 211 F N 1.567 121.475 119.950 -0.071 0.000 2.584 211 F HA 0.399 4.925 4.527 -0.001 0.000 0.328 211 F C -2.897 172.906 175.800 0.006 0.000 1.407 211 F CA -2.096 55.914 58.000 0.018 0.000 1.145 211 F CB 1.139 40.178 39.000 0.065 0.000 1.440 211 F HN -0.023 nan 8.300 nan 0.000 0.580 212 P HA 0.444 nan 4.420 nan 0.000 0.286 212 P C -0.557 176.842 177.300 0.166 0.000 1.261 212 P CA -0.406 62.745 63.100 0.086 0.000 0.821 212 P CB 1.888 33.584 31.700 -0.006 0.000 1.013 213 S N 1.322 117.152 115.700 0.216 0.000 2.550 213 S HA 0.810 5.279 4.470 -0.001 0.000 0.270 213 S C -1.567 173.232 174.600 0.330 0.000 1.145 213 S CA -0.769 57.592 58.200 0.269 0.000 0.852 213 S CB 1.186 64.590 63.200 0.339 0.000 1.119 213 S HN 0.538 nan 8.310 nan 0.000 0.465 214 Y N -1.050 119.317 120.300 0.112 0.000 2.513 214 Y HA 0.897 5.446 4.550 -0.001 0.000 0.340 214 Y C -3.437 172.279 175.900 -0.306 0.000 1.055 214 Y CA -2.369 55.670 58.100 -0.101 0.000 1.020 214 Y CB 1.530 39.938 38.460 -0.087 0.000 1.301 214 Y HN 0.594 nan 8.280 nan 0.000 0.453 215 P HA 0.489 nan 4.420 nan 0.000 0.283 215 P C -1.347 175.838 177.300 -0.191 0.000 1.278 215 P CA -0.357 62.380 63.100 -0.606 0.000 0.834 215 P CB 2.612 33.696 31.700 -1.027 0.000 1.150 216 E N -0.177 119.937 120.200 -0.143 0.000 2.393 216 E HA 0.563 4.912 4.350 -0.001 0.000 0.273 216 E C -0.515 176.056 176.600 -0.049 0.000 0.918 216 E CA -0.747 55.627 56.400 -0.044 0.000 0.773 216 E CB 2.057 31.758 29.700 0.002 0.000 1.275 216 E HN 0.343 nan 8.360 nan 0.000 0.451 217 I N 0.000 120.555 120.570 -0.024 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 217 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494