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 2qm7_1_B DATA FIRST_RESID 6 DATA SEQUENCE PDMDTLRERL LAGDRAALAR AITLAXXXRA DHRAAVRDLI DAVLPQTGRA DATA SEQUENCE IRVGITGVPG VGKSTTIDAL GSLLTAAGHK VAVLAVDPSS TRXXXXXXXX DATA SEQUENCE XXRMARLAID RNAFIRPSPS SGTLGGVAAK TRETMLLCEA AGFDVILVET DATA SEQUENCE VGVGQSETAV ADLTDFFLVL MLPGAGDELQ GIKKGIFELA DMIAVNKADD DATA SEQUENCE GDGERRASAA ASEYRAALHI LTPPSATWTP PVVTISGLHG KGLDSLWSRI DATA SEQUENCE EDHRSKLTAT GEIAGKRREQ DVKWMWALVH ERLHQRLVGS AEVRQATAEA DATA SEQUENCE ERAVAGGEHS PAAGADAIAT LIGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.273 177.300 -0.045 0.000 1.155 6 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 6 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 7 D N 0.267 120.648 120.400 -0.032 0.000 2.175 7 D HA 0.195 4.835 4.640 -0.000 0.000 0.248 7 D C 0.442 176.721 176.300 -0.034 0.000 1.047 7 D CA -0.522 53.460 54.000 -0.029 0.000 0.883 7 D CB 1.203 41.992 40.800 -0.019 0.000 1.180 7 D HN 0.139 nan 8.370 nan 0.000 0.438 8 M N 1.698 121.277 119.600 -0.035 0.000 2.558 8 M HA 0.003 4.483 4.480 -0.000 0.000 0.255 8 M C 0.645 176.928 176.300 -0.029 0.000 1.113 8 M CA 0.497 55.775 55.300 -0.038 0.000 1.097 8 M CB -0.799 31.777 32.600 -0.040 0.000 1.426 8 M HN 0.412 nan 8.290 nan 0.000 0.488 9 D N 0.266 120.653 120.400 -0.023 0.000 2.162 9 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 9 D C 1.857 178.146 176.300 -0.018 0.000 0.967 9 D CA 1.250 55.239 54.000 -0.019 0.000 0.840 9 D CB 0.246 41.036 40.800 -0.015 0.000 0.972 9 D HN 0.198 nan 8.370 nan 0.000 0.482 10 T N 0.665 115.208 114.554 -0.018 0.000 2.737 10 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 10 T C 1.819 176.508 174.700 -0.019 0.000 1.038 10 T CA 0.445 62.534 62.100 -0.017 0.000 1.144 10 T CB -0.346 68.513 68.868 -0.015 0.000 0.866 10 T HN 0.012 nan 8.240 nan 0.000 0.434 11 L N 1.557 122.766 121.223 -0.024 0.000 2.021 11 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 11 L C 2.542 179.397 176.870 -0.026 0.000 1.074 11 L CA 1.845 56.669 54.840 -0.027 0.000 0.760 11 L CB -0.561 41.477 42.059 -0.035 0.000 0.889 11 L HN 0.130 nan 8.230 nan 0.000 0.433 12 R N -0.552 119.933 120.500 -0.025 0.000 2.073 12 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 12 R C 2.178 178.466 176.300 -0.020 0.000 1.134 12 R CA 1.976 58.062 56.100 -0.023 0.000 0.952 12 R CB -0.271 30.016 30.300 -0.022 0.000 0.850 12 R HN 0.510 nan 8.270 nan 0.000 0.433 13 E N -0.399 119.790 120.200 -0.018 0.000 2.110 13 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 13 E C 2.265 178.854 176.600 -0.018 0.000 0.988 13 E CA 0.949 57.339 56.400 -0.017 0.000 0.804 13 E CB 0.044 29.735 29.700 -0.015 0.000 0.745 13 E HN 0.215 nan 8.360 nan 0.000 0.458 14 R N 0.495 120.985 120.500 -0.018 0.000 2.066 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 14 R C 2.508 178.795 176.300 -0.021 0.000 1.131 14 R CA 0.693 56.782 56.100 -0.018 0.000 0.955 14 R CB -0.992 29.299 30.300 -0.016 0.000 0.851 14 R HN 0.202 nan 8.270 nan 0.000 0.432 15 L N 1.271 122.480 121.223 -0.023 0.000 1.978 15 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 15 L C 2.306 179.161 176.870 -0.023 0.000 1.075 15 L CA 1.688 56.513 54.840 -0.026 0.000 0.767 15 L CB -0.527 41.515 42.059 -0.029 0.000 0.890 15 L HN 0.115 nan 8.230 nan 0.000 0.434 16 L N -0.751 120.460 121.223 -0.021 0.000 2.261 16 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 16 L C 2.549 179.405 176.870 -0.025 0.000 1.114 16 L CA 0.943 55.771 54.840 -0.020 0.000 0.777 16 L CB -0.773 41.276 42.059 -0.017 0.000 0.910 16 L HN 0.438 nan 8.230 nan 0.000 0.440 17 A N -0.636 122.169 122.820 -0.025 0.000 2.066 17 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 17 A C 1.791 179.352 177.584 -0.039 0.000 1.157 17 A CA 1.176 53.196 52.037 -0.029 0.000 0.670 17 A CB -0.255 18.730 19.000 -0.024 0.000 0.804 17 A HN 0.515 nan 8.150 nan 0.000 0.453 18 G N -1.171 107.605 108.800 -0.040 0.000 2.159 18 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.170 18 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.170 18 G C -0.302 174.574 174.900 -0.040 0.000 1.007 18 G CA 0.110 45.176 45.100 -0.057 0.000 0.672 18 G HN 0.439 nan 8.290 nan 0.000 0.507 19 D N 0.415 120.799 120.400 -0.026 0.000 2.358 19 D HA 0.212 4.852 4.640 -0.000 0.000 0.258 19 D C 1.561 177.858 176.300 -0.005 0.000 1.223 19 D CA -0.202 53.790 54.000 -0.013 0.000 0.886 19 D CB 0.725 41.518 40.800 -0.012 0.000 1.120 19 D HN 0.415 nan 8.370 nan 0.000 0.482 20 R N 3.500 124.010 120.500 0.017 0.000 2.090 20 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 20 R C 1.823 178.151 176.300 0.048 0.000 1.110 20 R CA 1.455 57.581 56.100 0.043 0.000 0.973 20 R CB -0.011 30.352 30.300 0.104 0.000 0.869 20 R HN 0.453 nan 8.270 nan 0.000 0.440 21 A N 0.616 123.461 122.820 0.042 0.000 1.972 21 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 21 A C 2.294 179.890 177.584 0.020 0.000 1.169 21 A CA 1.502 53.563 52.037 0.040 0.000 0.635 21 A CB -0.613 18.404 19.000 0.029 0.000 0.810 21 A HN 0.539 nan 8.150 nan 0.000 0.446 22 A N -0.606 122.216 122.820 0.003 0.000 1.929 22 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 22 A C 2.082 179.651 177.584 -0.025 0.000 1.176 22 A CA 1.547 53.577 52.037 -0.012 0.000 0.628 22 A CB -0.509 18.481 19.000 -0.017 0.000 0.816 22 A HN 0.602 nan 8.150 nan 0.000 0.444 23 L N -0.102 121.094 121.223 -0.045 0.000 2.027 23 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 23 L C 2.676 179.517 176.870 -0.048 0.000 1.074 23 L CA 2.137 56.915 54.840 -0.103 0.000 0.745 23 L CB -0.959 40.959 42.059 -0.235 0.000 0.898 23 L HN 0.340 nan 8.230 nan 0.000 0.433 24 A N -0.306 122.533 122.820 0.031 0.000 1.873 24 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 24 A C 2.520 180.143 177.584 0.065 0.000 1.193 24 A CA 2.226 54.337 52.037 0.123 0.000 0.629 24 A CB -0.743 18.343 19.000 0.143 0.000 0.826 24 A HN 0.490 nan 8.150 nan 0.000 0.447 25 R N -0.653 119.866 120.500 0.032 0.000 2.080 25 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 25 R C 2.410 178.707 176.300 -0.004 0.000 1.137 25 R CA 1.761 57.867 56.100 0.011 0.000 0.943 25 R CB -0.519 29.779 30.300 -0.003 0.000 0.846 25 R HN 0.492 nan 8.270 nan 0.000 0.431 26 A N 0.579 123.390 122.820 -0.015 0.000 1.883 26 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 26 A C 2.197 179.774 177.584 -0.012 0.000 1.186 26 A CA 1.722 53.742 52.037 -0.027 0.000 0.624 26 A CB -0.640 18.338 19.000 -0.037 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 I N -0.334 120.241 120.570 0.007 0.000 2.226 27 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 27 I C 2.615 178.751 176.117 0.031 0.000 1.100 27 I CA 1.739 63.056 61.300 0.029 0.000 1.374 27 I CB -0.704 37.346 38.000 0.085 0.000 1.057 27 I HN 0.293 nan 8.210 nan 0.000 0.413 28 T N 1.613 116.189 114.554 0.037 0.000 2.635 28 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 28 T C 1.920 176.646 174.700 0.043 0.000 1.040 28 T CA 1.534 63.657 62.100 0.039 0.000 1.156 28 T CB -0.556 68.336 68.868 0.041 0.000 0.863 28 T HN 0.258 nan 8.240 nan 0.000 0.430 29 L N 0.626 121.864 121.223 0.024 0.000 2.042 29 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 29 L C 1.927 178.820 176.870 0.039 0.000 1.076 29 L CA 0.706 55.562 54.840 0.026 0.000 0.749 29 L CB -0.911 41.111 42.059 -0.063 0.000 0.893 29 L HN 0.253 nan 8.230 nan 0.000 0.432 35 A N 1.742 124.564 122.820 0.003 0.000 1.897 35 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 35 A C 1.473 179.084 177.584 0.044 0.000 1.181 35 A CA 1.971 54.021 52.037 0.022 0.000 0.620 35 A CB -0.241 18.766 19.000 0.012 0.000 0.821 35 A HN 0.833 nan 8.150 nan 0.000 0.443 36 D N -1.168 119.264 120.400 0.054 0.000 2.269 36 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 36 D C 1.512 177.916 176.300 0.173 0.000 0.963 36 D CA 1.370 55.425 54.000 0.090 0.000 0.864 36 D CB -0.886 39.965 40.800 0.084 0.000 0.936 36 D HN 0.727 nan 8.370 nan 0.000 0.505 37 H N 0.147 119.215 119.070 -0.003 0.000 2.384 37 H HA 0.186 4.742 4.556 -0.000 0.000 0.300 37 H C 2.094 177.418 175.328 -0.006 0.000 1.057 37 H CA 0.400 56.446 56.048 -0.004 0.000 1.370 37 H CB 0.459 30.220 29.762 -0.003 0.000 1.417 37 H HN 0.036 nan 8.280 nan 0.000 0.527 38 R N 0.666 121.237 120.500 0.118 0.000 2.096 38 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 38 R C 2.505 178.820 176.300 0.025 0.000 1.139 38 R CA 1.375 57.505 56.100 0.051 0.000 0.952 38 R CB -0.206 30.116 30.300 0.037 0.000 0.854 38 R HN 0.220 nan 8.270 nan 0.000 0.436 39 A N 0.723 123.561 122.820 0.030 0.000 1.968 39 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 39 A C 2.305 179.888 177.584 -0.000 0.000 1.169 39 A CA 1.341 53.385 52.037 0.012 0.000 0.638 39 A CB -0.497 18.513 19.000 0.017 0.000 0.812 39 A HN 0.402 nan 8.150 nan 0.000 0.446 40 A N -0.695 122.123 122.820 -0.003 0.000 1.902 40 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 40 A C 2.273 179.835 177.584 -0.037 0.000 1.181 40 A CA 1.756 53.776 52.037 -0.028 0.000 0.623 40 A CB -0.999 17.963 19.000 -0.063 0.000 0.818 40 A HN 0.697 nan 8.150 nan 0.000 0.443 41 V N -0.070 119.822 119.914 -0.037 0.000 2.667 41 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 41 V C 2.481 178.558 176.094 -0.029 0.000 1.065 41 V CA 1.929 64.207 62.300 -0.037 0.000 1.083 41 V CB -0.691 31.111 31.823 -0.035 0.000 0.692 41 V HN 0.588 nan 8.190 nan 0.000 0.468 42 R N -0.402 120.084 120.500 -0.023 0.000 2.092 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 42 R C 2.028 178.314 176.300 -0.023 0.000 1.119 42 R CA 1.680 57.766 56.100 -0.023 0.000 0.970 42 R CB -0.406 29.882 30.300 -0.020 0.000 0.864 42 R HN 0.457 nan 8.270 nan 0.000 0.440 43 D N 0.698 121.085 120.400 -0.022 0.000 2.178 43 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 43 D C 1.734 178.021 176.300 -0.022 0.000 0.980 43 D CA 0.659 54.647 54.000 -0.021 0.000 0.842 43 D CB -0.019 40.770 40.800 -0.019 0.000 0.948 43 D HN 0.016 nan 8.370 nan 0.000 0.472 44 L N 0.562 121.769 121.223 -0.026 0.000 2.017 44 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 44 L C 2.034 178.889 176.870 -0.024 0.000 1.073 44 L CA 1.443 56.267 54.840 -0.027 0.000 0.745 44 L CB -0.696 41.343 42.059 -0.032 0.000 0.894 44 L HN 0.011 nan 8.230 nan 0.000 0.432 45 I N -0.193 120.362 120.570 -0.025 0.000 2.179 45 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 45 I C 2.225 178.330 176.117 -0.020 0.000 1.088 45 I CA 1.712 62.998 61.300 -0.024 0.000 1.357 45 I CB -0.471 37.512 38.000 -0.028 0.000 1.051 45 I HN 0.336 nan 8.210 nan 0.000 0.409 46 D N 0.786 121.174 120.400 -0.020 0.000 2.123 46 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 46 D C 2.174 178.465 176.300 -0.015 0.000 0.992 46 D CA 1.506 55.495 54.000 -0.018 0.000 0.833 46 D CB 0.036 40.825 40.800 -0.020 0.000 0.954 46 D HN 0.320 nan 8.370 nan 0.000 0.455 47 A N -0.131 122.679 122.820 -0.016 0.000 1.933 47 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 47 A C 2.143 179.719 177.584 -0.012 0.000 1.175 47 A CA 1.810 53.839 52.037 -0.014 0.000 0.628 47 A CB -0.558 18.432 19.000 -0.016 0.000 0.814 47 A HN 0.339 nan 8.150 nan 0.000 0.444 48 V N -3.026 116.880 119.914 -0.013 0.000 3.596 48 V HA 0.214 4.334 4.120 -0.000 0.000 0.289 48 V C 1.719 177.809 176.094 -0.006 0.000 1.336 48 V CA 0.500 62.794 62.300 -0.010 0.000 1.137 48 V CB -0.454 31.362 31.823 -0.012 0.000 0.966 48 V HN 0.224 nan 8.190 nan 0.000 0.428 49 L N 1.649 122.868 121.223 -0.006 0.000 2.043 49 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 49 L C -0.070 176.802 176.870 0.002 0.000 1.075 49 L CA 2.564 57.402 54.840 -0.002 0.000 0.752 49 L CB -1.380 40.676 42.059 -0.004 0.000 0.891 49 L HN 0.323 nan 8.230 nan 0.000 0.432 50 P HA -0.154 nan 4.420 nan 0.000 0.221 50 P C 0.914 178.217 177.300 0.005 0.000 1.145 50 P CA 1.114 64.215 63.100 0.003 0.000 0.795 50 P CB 0.048 31.748 31.700 0.000 0.000 0.775 51 Q N -1.180 118.623 119.800 0.004 0.000 2.246 51 Q HA 0.090 4.430 4.340 -0.000 0.000 0.202 51 Q C 0.652 176.659 176.000 0.012 0.000 0.883 51 Q CA 0.207 56.013 55.803 0.006 0.000 0.952 51 Q CB -0.485 28.254 28.738 0.001 0.000 1.078 51 Q HN 0.290 nan 8.270 nan 0.000 0.493 52 T N -5.220 109.343 114.554 0.014 0.000 2.923 52 T HA 0.637 4.987 4.350 -0.000 0.000 0.281 52 T C 1.150 175.867 174.700 0.028 0.000 0.995 52 T CA -0.150 61.962 62.100 0.021 0.000 0.985 52 T CB 1.572 70.450 68.868 0.016 0.000 1.114 52 T HN 0.254 nan 8.240 nan 0.000 0.548 53 G N 0.796 109.618 108.800 0.037 0.000 2.199 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 53 G C 0.328 175.256 174.900 0.047 0.000 0.982 53 G CA 0.054 45.178 45.100 0.042 0.000 0.632 53 G HN 0.890 nan 8.290 nan 0.000 0.529 54 R N 0.722 121.250 120.500 0.048 0.000 4.071 54 R HA 0.645 4.985 4.340 -0.000 0.000 0.220 54 R C 0.274 176.618 176.300 0.073 0.000 1.614 54 R CA 0.660 56.791 56.100 0.052 0.000 1.505 54 R CB 0.424 30.749 30.300 0.040 0.000 1.384 54 R HN 0.792 nan 8.270 nan 0.000 0.758 55 A N 1.371 124.239 122.820 0.081 0.000 2.604 55 A HA 0.492 4.812 4.320 -0.000 0.000 0.295 55 A C -0.901 176.742 177.584 0.098 0.000 1.067 55 A CA -0.794 51.305 52.037 0.104 0.000 0.683 55 A CB 1.270 20.337 19.000 0.111 0.000 1.281 55 A HN 0.365 nan 8.150 nan 0.000 0.407 56 I N 1.473 122.114 120.570 0.118 0.000 2.315 56 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 56 I C 0.169 176.355 176.117 0.115 0.000 1.006 56 I CA -0.249 61.109 61.300 0.096 0.000 1.265 56 I CB 1.238 39.294 38.000 0.093 0.000 1.387 56 I HN 0.587 nan 8.210 nan 0.000 0.475 57 R N 5.507 126.064 120.500 0.094 0.000 2.265 57 R HA 0.602 4.942 4.340 -0.000 0.000 0.328 57 R C -1.179 175.191 176.300 0.117 0.000 0.969 57 R CA -0.566 55.598 56.100 0.107 0.000 0.832 57 R CB 1.800 32.160 30.300 0.101 0.000 1.139 57 R HN 0.351 nan 8.270 nan 0.000 0.457 58 V N 2.105 122.096 119.914 0.129 0.000 2.487 58 V HA 0.519 4.638 4.120 -0.000 0.000 0.298 58 V C 0.489 176.668 176.094 0.142 0.000 1.028 58 V CA -0.978 61.407 62.300 0.142 0.000 0.860 58 V CB 1.948 33.840 31.823 0.115 0.000 0.991 58 V HN 0.917 nan 8.190 nan 0.000 0.427 59 G N 4.377 113.290 108.800 0.188 0.000 2.356 59 G HA2 0.737 4.697 3.960 -0.000 0.000 0.298 59 G HA3 0.737 4.697 3.960 -0.000 0.000 0.298 59 G C -0.874 173.949 174.900 -0.129 0.000 1.145 59 G CA -0.386 44.817 45.100 0.172 0.000 0.850 59 G HN 0.618 nan 8.290 nan 0.000 0.487 60 I N 0.887 121.362 120.570 -0.159 0.000 2.533 60 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 60 I C 0.069 176.029 176.117 -0.262 0.000 1.056 60 I CA -0.524 60.617 61.300 -0.266 0.000 1.057 60 I CB 2.709 40.645 38.000 -0.106 0.000 1.240 60 I HN 0.518 nan 8.210 nan 0.000 0.423 61 T N 3.141 117.473 114.554 -0.370 0.000 2.812 61 T HA 0.943 5.293 4.350 -0.000 0.000 0.294 61 T C -0.811 173.799 174.700 -0.150 0.000 1.159 61 T CA -0.378 61.609 62.100 -0.188 0.000 1.008 61 T CB 2.107 70.927 68.868 -0.080 0.000 1.289 61 T HN 1.033 nan 8.240 nan 0.000 0.514 62 G N 0.194 108.943 108.800 -0.085 0.000 2.340 62 G HA2 0.397 4.357 3.960 -0.000 0.000 0.300 62 G HA3 0.397 4.357 3.960 -0.000 0.000 0.300 62 G C -1.028 173.849 174.900 -0.039 0.000 1.488 62 G CA -0.121 44.935 45.100 -0.073 0.000 0.878 62 G HN 0.913 nan 8.290 nan 0.000 0.618 63 V N 1.306 121.203 119.914 -0.028 0.000 2.901 63 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 63 V C -1.599 174.492 176.094 -0.006 0.000 1.084 63 V CA -0.770 61.524 62.300 -0.009 0.000 1.184 63 V CB 0.964 32.790 31.823 0.006 0.000 0.941 63 V HN 0.606 nan 8.190 nan 0.000 0.493 64 P HA 0.231 nan 4.420 nan 0.000 0.264 64 P C 0.665 177.966 177.300 0.001 0.000 1.183 64 P CA 1.482 64.581 63.100 -0.002 0.000 0.763 64 P CB 0.472 32.172 31.700 0.000 0.000 0.807 65 G N 1.619 110.417 108.800 -0.002 0.000 2.195 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 65 G C 0.955 175.857 174.900 0.002 0.000 0.984 65 G CA 0.138 45.238 45.100 0.001 0.000 0.633 65 G HN 0.522 nan 8.290 nan 0.000 0.525 66 V N 0.642 120.556 119.914 0.000 0.000 2.515 66 V HA 0.405 4.525 4.120 -0.000 0.000 0.250 66 V C 1.976 178.069 176.094 -0.003 0.000 1.058 66 V CA 3.350 65.652 62.300 0.003 0.000 1.064 66 V CB -0.103 31.719 31.823 -0.002 0.000 0.675 66 V HN 2.286 nan 8.190 nan 0.000 0.461 67 G N -0.583 108.210 108.800 -0.012 0.000 2.189 67 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.113 67 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.113 67 G C 0.474 175.360 174.900 -0.023 0.000 1.038 67 G CA 0.312 45.401 45.100 -0.019 0.000 0.704 67 G HN 0.434 nan 8.290 nan 0.000 0.490 68 K N 0.381 120.765 120.400 -0.026 0.000 2.002 68 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 68 K C 2.611 179.193 176.600 -0.030 0.000 1.048 68 K CA 1.751 58.019 56.287 -0.031 0.000 0.930 68 K CB -0.199 32.280 32.500 -0.035 0.000 0.714 68 K HN 0.288 nan 8.250 nan 0.000 0.438 69 S N 0.430 116.112 115.700 -0.030 0.000 2.368 69 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 69 S C 2.036 176.616 174.600 -0.034 0.000 1.030 69 S CA 1.630 59.811 58.200 -0.032 0.000 0.999 69 S CB -0.327 62.855 63.200 -0.031 0.000 0.844 69 S HN 0.338 nan 8.310 nan 0.000 0.459 70 T N 1.966 116.499 114.554 -0.036 0.000 2.708 70 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 70 T C 2.066 176.743 174.700 -0.039 0.000 1.037 70 T CA 1.790 63.865 62.100 -0.042 0.000 1.146 70 T CB -0.684 68.154 68.868 -0.049 0.000 0.865 70 T HN 0.424 nan 8.240 nan 0.000 0.435 71 T N 1.994 116.529 114.554 -0.031 0.000 2.777 71 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 71 T C 2.006 176.691 174.700 -0.025 0.000 1.040 71 T CA 0.787 62.873 62.100 -0.022 0.000 1.141 71 T CB -0.379 68.481 68.868 -0.013 0.000 0.868 71 T HN 0.300 nan 8.240 nan 0.000 0.444 72 I N 1.219 121.773 120.570 -0.028 0.000 2.208 72 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 72 I C 2.482 178.573 176.117 -0.043 0.000 1.097 72 I CA 1.393 62.673 61.300 -0.032 0.000 1.363 72 I CB -0.325 37.657 38.000 -0.030 0.000 1.051 72 I HN 0.193 nan 8.210 nan 0.000 0.413 73 D N 0.803 121.179 120.400 -0.041 0.000 2.097 73 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 73 D C 2.177 178.451 176.300 -0.044 0.000 0.989 73 D CA 1.618 55.593 54.000 -0.042 0.000 0.827 73 D CB 0.038 40.815 40.800 -0.038 0.000 0.966 73 D HN 0.291 nan 8.370 nan 0.000 0.456 74 A N 0.015 122.810 122.820 -0.041 0.000 1.877 74 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 74 A C 2.145 179.697 177.584 -0.053 0.000 1.186 74 A CA 1.364 53.377 52.037 -0.039 0.000 0.620 74 A CB -0.938 18.044 19.000 -0.030 0.000 0.822 74 A HN 0.370 nan 8.150 nan 0.000 0.443 75 L N 0.197 121.383 121.223 -0.061 0.000 2.017 75 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 75 L C 2.423 179.185 176.870 -0.180 0.000 1.073 75 L CA 2.401 57.177 54.840 -0.107 0.000 0.745 75 L CB -1.240 40.774 42.059 -0.075 0.000 0.894 75 L HN 0.308 nan 8.230 nan 0.000 0.432 76 G N -1.730 106.986 108.800 -0.139 0.000 2.422 76 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 76 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 76 G C 1.580 176.417 174.900 -0.106 0.000 1.146 76 G CA 0.935 45.952 45.100 -0.138 0.000 0.769 76 G HN 0.487 nan 8.290 nan 0.000 0.547 77 S N 0.333 115.987 115.700 -0.077 0.000 2.383 77 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 77 S C 2.291 176.855 174.600 -0.061 0.000 1.026 77 S CA 0.568 58.736 58.200 -0.053 0.000 0.981 77 S CB -0.192 62.986 63.200 -0.037 0.000 0.818 77 S HN 0.316 nan 8.310 nan 0.000 0.472 78 L N 1.001 122.174 121.223 -0.082 0.000 2.046 78 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 78 L C 2.261 179.067 176.870 -0.107 0.000 1.077 78 L CA 1.161 55.950 54.840 -0.085 0.000 0.747 78 L CB -0.609 41.393 42.059 -0.094 0.000 0.896 78 L HN 0.300 nan 8.230 nan 0.000 0.432 79 L N -0.525 120.583 121.223 -0.192 0.000 2.027 79 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 79 L C 2.871 179.750 176.870 0.016 0.000 1.074 79 L CA 1.942 56.676 54.840 -0.176 0.000 0.745 79 L CB -0.989 40.788 42.059 -0.470 0.000 0.898 79 L HN 0.450 nan 8.230 nan 0.000 0.433 80 T N -2.447 112.094 114.554 -0.023 0.000 2.833 80 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 80 T C 1.832 176.521 174.700 -0.018 0.000 1.054 80 T CA 0.992 63.093 62.100 0.001 0.000 1.135 80 T CB -0.372 68.500 68.868 0.006 0.000 0.869 80 T HN 0.323 nan 8.240 nan 0.000 0.466 81 A N 1.361 124.167 122.820 -0.024 0.000 2.014 81 A HA 0.561 4.881 4.320 -0.000 0.000 0.218 81 A C 2.507 180.071 177.584 -0.034 0.000 1.163 81 A CA 1.157 53.178 52.037 -0.027 0.000 0.652 81 A CB -0.867 18.119 19.000 -0.024 0.000 0.808 81 A HN 0.762 nan 8.150 nan 0.000 0.449 82 A N -1.984 120.817 122.820 -0.032 0.000 2.275 82 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 82 A C 1.571 179.049 177.584 -0.176 0.000 1.201 82 A CA 1.059 53.062 52.037 -0.057 0.000 0.843 82 A CB -0.632 18.374 19.000 0.010 0.000 0.873 82 A HN 1.740 nan 8.150 nan 0.000 0.492 83 G N -1.185 107.518 108.800 -0.162 0.000 2.179 83 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 83 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 83 G C 0.064 174.800 174.900 -0.275 0.000 0.990 83 G CA 0.071 45.043 45.100 -0.213 0.000 0.646 83 G HN 0.640 nan 8.290 nan 0.000 0.517 84 H N 0.262 119.290 119.070 -0.070 0.000 2.607 84 H HA 0.521 5.077 4.556 0.000 0.000 0.367 84 H C -0.020 175.270 175.328 -0.064 0.000 1.181 84 H CA 0.185 56.194 56.048 -0.064 0.000 1.402 84 H CB 1.089 30.801 29.762 -0.083 0.000 1.474 84 H HN 0.021 nan 8.280 nan 0.000 0.596 85 K N 1.424 121.861 120.400 0.062 0.000 2.293 85 K HA 0.316 4.636 4.320 -0.000 0.000 0.267 85 K C -0.966 175.829 176.600 0.324 0.000 1.010 85 K CA -0.449 55.836 56.287 -0.003 0.000 0.875 85 K CB 1.435 33.620 32.500 -0.525 0.000 1.106 85 K HN 0.215 nan 8.250 nan 0.000 0.450 86 V N 2.625 122.781 119.914 0.403 0.000 2.384 86 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 86 V C -0.287 175.980 176.094 0.290 0.000 1.020 86 V CA -1.137 61.336 62.300 0.288 0.000 0.850 86 V CB 1.491 33.364 31.823 0.084 0.000 0.987 86 V HN 0.822 nan 8.190 nan 0.000 0.436 87 A N 4.938 127.833 122.820 0.125 0.000 2.290 87 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 87 A C -0.561 177.017 177.584 -0.011 0.000 1.202 87 A CA -0.457 51.532 52.037 -0.080 0.000 0.837 87 A CB 1.105 19.952 19.000 -0.255 0.000 1.139 87 A HN 0.685 nan 8.150 nan 0.000 0.509 88 V N 4.760 124.657 119.914 -0.030 0.000 2.350 88 V HA 0.397 4.517 4.120 -0.000 0.000 0.285 88 V C -0.050 176.011 176.094 -0.055 0.000 1.014 88 V CA -0.095 62.183 62.300 -0.037 0.000 0.831 88 V CB 0.561 32.356 31.823 -0.047 0.000 1.000 88 V HN 0.807 nan 8.190 nan 0.000 0.433 89 L N 3.440 124.645 121.223 -0.031 0.000 2.299 89 L HA 1.041 5.381 4.340 -0.000 0.000 0.268 89 L C 0.121 176.975 176.870 -0.027 0.000 1.012 89 L CA -0.841 53.979 54.840 -0.034 0.000 0.816 89 L CB 1.913 43.961 42.059 -0.019 0.000 1.355 89 L HN 0.667 nan 8.230 nan 0.000 0.457 90 A N 0.057 122.860 122.820 -0.028 0.000 2.549 90 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 90 A C -1.490 176.085 177.584 -0.015 0.000 1.061 90 A CA -0.421 51.605 52.037 -0.018 0.000 0.690 90 A CB 2.008 20.992 19.000 -0.027 0.000 1.287 90 A HN 0.295 nan 8.150 nan 0.000 0.402 91 V N 2.594 122.508 119.914 0.001 0.000 2.357 91 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 91 V C -1.225 174.874 176.094 0.010 0.000 1.015 91 V CA -0.325 61.976 62.300 0.001 0.000 0.827 91 V CB 1.228 33.059 31.823 0.013 0.000 1.018 91 V HN 0.860 nan 8.190 nan 0.000 0.432 92 D N 6.991 127.391 120.400 0.000 0.000 2.549 92 D HA 0.426 5.066 4.640 -0.000 0.000 0.251 92 D C -1.526 174.776 176.300 0.002 0.000 1.153 92 D CA -1.969 52.033 54.000 0.003 0.000 0.861 92 D CB 3.296 44.093 40.800 -0.005 0.000 1.207 92 D HN 0.148 nan 8.370 nan 0.000 0.543 93 P HA -0.234 nan 4.420 nan 0.000 0.218 93 P C 1.354 178.657 177.300 0.005 0.000 1.152 93 P CA 1.017 64.122 63.100 0.008 0.000 0.857 93 P CB 0.222 31.929 31.700 0.011 0.000 0.787 94 S N -1.007 114.694 115.700 0.002 0.000 2.493 94 S HA -0.117 4.353 4.470 -0.000 0.000 0.243 94 S C 2.096 176.695 174.600 -0.003 0.000 0.991 94 S CA 1.319 59.518 58.200 -0.000 0.000 0.957 94 S CB -1.010 62.189 63.200 -0.003 0.000 0.756 94 S HN 0.088 nan 8.310 nan 0.000 0.521 95 S N 0.306 116.003 115.700 -0.004 0.000 2.527 95 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 95 S C 1.818 176.416 174.600 -0.003 0.000 0.985 95 S CA 1.197 59.392 58.200 -0.007 0.000 0.921 95 S CB -0.444 62.749 63.200 -0.011 0.000 0.772 95 S HN 0.915 nan 8.310 nan 0.000 0.529 96 T N -1.321 113.234 114.554 0.001 0.000 3.067 96 T HA 0.267 4.617 4.350 -0.000 0.000 0.261 96 T C 1.011 175.714 174.700 0.006 0.000 1.110 96 T CA 0.009 62.112 62.100 0.005 0.000 1.113 96 T CB 0.101 68.975 68.868 0.009 0.000 0.917 96 T HN 0.048 nan 8.240 nan 0.000 0.499 109 M N 4.569 124.145 119.600 -0.040 0.000 2.754 109 M HA 0.295 4.775 4.480 -0.000 0.000 0.327 109 M C 1.166 177.444 176.300 -0.037 0.000 1.288 109 M CA -0.162 55.114 55.300 -0.039 0.000 1.324 109 M CB 1.571 34.145 32.600 -0.043 0.000 1.169 109 M HN 0.773 nan 8.290 nan 0.000 0.494 110 A N 1.977 124.778 122.820 -0.032 0.000 1.908 110 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 110 A C 2.231 179.800 177.584 -0.025 0.000 1.181 110 A CA 1.744 53.764 52.037 -0.028 0.000 0.627 110 A CB -0.275 18.711 19.000 -0.024 0.000 0.818 110 A HN 0.754 nan 8.150 nan 0.000 0.445 111 R N -0.970 119.515 120.500 -0.024 0.000 2.119 111 R HA 0.164 4.504 4.340 -0.000 0.000 0.222 111 R C 1.979 178.268 176.300 -0.018 0.000 1.088 111 R CA 0.694 56.782 56.100 -0.020 0.000 0.984 111 R CB -0.236 30.052 30.300 -0.020 0.000 0.884 111 R HN 0.529 nan 8.270 nan 0.000 0.447 112 L N -0.058 121.151 121.223 -0.023 0.000 2.141 112 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 112 L C 2.407 179.266 176.870 -0.018 0.000 1.094 112 L CA 0.943 55.772 54.840 -0.020 0.000 0.763 112 L CB -0.386 41.656 42.059 -0.028 0.000 0.908 112 L HN 0.298 nan 8.230 nan 0.000 0.437 113 A N 0.577 123.380 122.820 -0.030 0.000 1.908 113 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 113 A C 1.965 179.539 177.584 -0.017 0.000 1.181 113 A CA 1.601 53.617 52.037 -0.035 0.000 0.627 113 A CB -0.630 18.345 19.000 -0.042 0.000 0.818 113 A HN 0.451 nan 8.150 nan 0.000 0.445 114 I N -0.232 120.332 120.570 -0.010 0.000 3.564 114 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 114 I C 0.193 176.315 176.117 0.008 0.000 1.289 114 I CA 0.086 61.385 61.300 -0.002 0.000 1.325 114 I CB -0.145 37.853 38.000 -0.005 0.000 1.039 114 I HN 0.114 nan 8.210 nan 0.000 0.474 115 D N 1.909 122.317 120.400 0.012 0.000 2.339 115 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 115 D C 1.153 177.484 176.300 0.051 0.000 1.183 115 D CA -0.125 53.890 54.000 0.024 0.000 0.859 115 D CB 0.867 41.680 40.800 0.021 0.000 1.067 115 D HN 0.019 nan 8.370 nan 0.000 0.484 116 R N 2.831 123.360 120.500 0.048 0.000 2.235 116 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 116 R C 0.806 177.166 176.300 0.099 0.000 1.059 116 R CA 0.337 56.480 56.100 0.070 0.000 0.997 116 R CB -0.074 30.253 30.300 0.044 0.000 0.884 116 R HN 0.482 nan 8.270 nan 0.000 0.462 117 N N 0.544 119.291 118.700 0.078 0.000 2.322 117 N HA 0.083 4.823 4.740 -0.000 0.000 0.194 117 N C -0.190 175.439 175.510 0.198 0.000 1.126 117 N CA 0.119 53.218 53.050 0.082 0.000 0.845 117 N CB 0.707 39.204 38.487 0.016 0.000 0.976 117 N HN 0.070 nan 8.380 nan 0.000 0.475 118 A N 0.498 123.451 122.820 0.222 0.000 2.355 118 A HA 0.606 4.925 4.320 -0.000 0.000 0.324 118 A C -1.370 176.400 177.584 0.310 0.000 1.117 118 A CA -0.512 51.680 52.037 0.259 0.000 0.785 118 A CB 1.064 20.128 19.000 0.107 0.000 1.254 118 A HN 0.150 nan 8.150 nan 0.000 0.453 119 F N 3.036 123.014 119.950 0.047 0.000 2.513 119 F HA 0.587 5.114 4.527 -0.000 0.000 0.358 119 F C -0.819 174.892 175.800 -0.149 0.000 1.118 119 F CA -0.786 57.143 58.000 -0.117 0.000 1.037 119 F CB 0.678 39.391 39.000 -0.478 0.000 1.276 119 F HN 0.429 nan 8.300 nan 0.000 0.446 120 I N 5.432 125.740 120.570 -0.437 0.000 2.353 120 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 120 I C -0.369 175.405 176.117 -0.571 0.000 0.992 120 I CA -0.754 60.325 61.300 -0.367 0.000 1.268 120 I CB 1.515 39.387 38.000 -0.213 0.000 1.387 120 I HN 0.443 nan 8.210 nan 0.000 0.478 121 R N 7.959 128.228 120.500 -0.385 0.000 2.502 121 R HA 0.488 4.828 4.340 -0.000 0.000 0.300 121 R C -2.616 173.586 176.300 -0.163 0.000 0.984 121 R CA -1.719 54.194 56.100 -0.311 0.000 0.882 121 R CB 1.560 31.725 30.300 -0.224 0.000 1.180 121 R HN 0.269 nan 8.270 nan 0.000 0.444 122 P HA 0.015 nan 4.420 nan 0.000 0.271 122 P C -0.588 176.674 177.300 -0.064 0.000 1.244 122 P CA -0.318 62.731 63.100 -0.086 0.000 0.793 122 P CB 0.740 32.396 31.700 -0.074 0.000 0.984 123 S N 1.866 117.538 115.700 -0.047 0.000 2.515 123 S HA 0.146 4.616 4.470 -0.000 0.000 0.285 123 S C -1.883 172.698 174.600 -0.032 0.000 1.265 123 S CA -1.111 57.068 58.200 -0.035 0.000 1.079 123 S CB -0.848 62.337 63.200 -0.025 0.000 0.877 123 S HN 0.242 nan 8.310 nan 0.000 0.493 124 P HA 0.069 nan 4.420 nan 0.000 0.267 124 P C -0.650 176.639 177.300 -0.019 0.000 1.200 124 P CA -0.227 62.858 63.100 -0.025 0.000 0.772 124 P CB 0.392 32.076 31.700 -0.026 0.000 0.855 125 S N 1.118 116.810 115.700 -0.014 0.000 2.549 125 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 125 S C 0.343 174.939 174.600 -0.006 0.000 1.321 125 S CA 0.055 58.250 58.200 -0.009 0.000 1.054 125 S CB 0.109 63.305 63.200 -0.007 0.000 0.899 125 S HN 0.572 nan 8.310 nan 0.000 0.497 126 S N 0.279 115.978 115.700 -0.002 0.000 2.565 126 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 126 S C 1.017 175.623 174.600 0.010 0.000 1.144 126 S CA -0.237 57.964 58.200 0.003 0.000 0.849 126 S CB 0.899 64.099 63.200 -0.001 0.000 1.103 126 S HN 0.779 nan 8.310 nan 0.000 0.455 127 G N 1.351 110.162 108.800 0.017 0.000 2.432 127 G HA2 0.113 4.073 3.960 -0.000 0.000 0.219 127 G HA3 0.113 4.073 3.960 -0.000 0.000 0.219 127 G C 0.611 175.528 174.900 0.029 0.000 1.135 127 G CA 1.453 46.568 45.100 0.025 0.000 0.767 127 G HN 1.041 nan 8.290 nan 0.000 0.550 128 T N -3.063 111.508 114.554 0.028 0.000 2.916 128 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 128 T C 0.978 175.687 174.700 0.015 0.000 1.055 128 T CA -0.878 61.236 62.100 0.024 0.000 1.009 128 T CB 1.787 70.672 68.868 0.029 0.000 1.118 128 T HN -0.215 nan 8.240 nan 0.000 0.497 129 L N 1.501 122.733 121.223 0.015 0.000 2.083 129 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 129 L C 2.768 179.651 176.870 0.020 0.000 1.083 129 L CA 2.490 57.340 54.840 0.016 0.000 0.752 129 L CB -1.790 40.284 42.059 0.024 0.000 0.899 129 L HN 1.084 nan 8.230 nan 0.000 0.433 130 G N -0.401 108.419 108.800 0.033 0.000 2.476 130 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 130 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 130 G C 1.582 176.486 174.900 0.008 0.000 1.164 130 G CA 0.890 46.020 45.100 0.049 0.000 0.768 130 G HN 0.493 nan 8.290 nan 0.000 0.560 131 G N 0.128 108.932 108.800 0.008 0.000 2.408 131 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 131 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 131 G C 1.783 176.664 174.900 -0.031 0.000 1.150 131 G CA 1.190 46.286 45.100 -0.007 0.000 0.776 131 G HN 0.348 nan 8.290 nan 0.000 0.542 132 V N 1.545 121.444 119.914 -0.026 0.000 2.343 132 V HA -0.125 3.994 4.120 -0.000 0.000 0.247 132 V C 3.310 179.359 176.094 -0.074 0.000 1.051 132 V CA 1.974 64.251 62.300 -0.038 0.000 1.036 132 V CB -0.860 30.951 31.823 -0.021 0.000 0.654 132 V HN 0.463 nan 8.190 nan 0.000 0.451 133 A N 0.001 122.765 122.820 -0.093 0.000 1.933 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 133 A C 2.418 179.818 177.584 -0.307 0.000 1.175 133 A CA 2.035 53.954 52.037 -0.196 0.000 0.628 133 A CB -0.719 18.163 19.000 -0.196 0.000 0.814 133 A HN 0.561 nan 8.150 nan 0.000 0.444 134 A N -0.175 122.509 122.820 -0.227 0.000 1.873 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 134 A C 2.117 179.600 177.584 -0.168 0.000 1.186 134 A CA 1.716 53.622 52.037 -0.220 0.000 0.616 134 A CB -0.402 18.531 19.000 -0.111 0.000 0.823 134 A HN 0.516 nan 8.150 nan 0.000 0.442 135 K N -0.485 119.847 120.400 -0.112 0.000 2.148 135 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 135 K C 2.138 178.685 176.600 -0.089 0.000 1.050 135 K CA 1.715 57.954 56.287 -0.080 0.000 0.942 135 K CB -0.333 32.137 32.500 -0.049 0.000 0.724 135 K HN 0.722 nan 8.250 nan 0.000 0.446 136 T N -0.132 114.355 114.554 -0.111 0.000 2.777 136 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 136 T C 1.943 176.565 174.700 -0.130 0.000 1.040 136 T CA 0.760 62.799 62.100 -0.102 0.000 1.141 136 T CB -0.183 68.626 68.868 -0.097 0.000 0.868 136 T HN 0.189 nan 8.240 nan 0.000 0.444 137 R N 1.330 121.701 120.500 -0.214 0.000 2.096 137 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 137 R C 2.374 178.586 176.300 -0.147 0.000 1.127 137 R CA 1.431 57.389 56.100 -0.237 0.000 0.968 137 R CB -0.132 29.901 30.300 -0.446 0.000 0.861 137 R HN 0.585 nan 8.270 nan 0.000 0.440 138 E N -0.694 119.429 120.200 -0.128 0.000 2.031 138 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 138 E C 1.895 178.458 176.600 -0.062 0.000 0.994 138 E CA 1.875 58.225 56.400 -0.083 0.000 0.800 138 E CB -0.124 29.534 29.700 -0.069 0.000 0.752 138 E HN 0.352 nan 8.360 nan 0.000 0.447 139 T N 1.799 116.320 114.554 -0.055 0.000 2.720 139 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 139 T C 1.871 176.543 174.700 -0.047 0.000 1.037 139 T CA 1.555 63.635 62.100 -0.034 0.000 1.144 139 T CB -0.216 68.649 68.868 -0.005 0.000 0.864 139 T HN 0.192 nan 8.240 nan 0.000 0.444 140 M N 0.532 120.102 119.600 -0.049 0.000 2.080 140 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 140 M C 1.962 178.245 176.300 -0.028 0.000 1.068 140 M CA 1.686 56.964 55.300 -0.037 0.000 1.109 140 M CB -0.308 32.273 32.600 -0.030 0.000 1.342 140 M HN 0.200 nan 8.290 nan 0.000 0.405 141 L N 0.085 121.289 121.223 -0.032 0.000 2.046 141 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 141 L C 2.378 179.235 176.870 -0.022 0.000 1.077 141 L CA 1.047 55.876 54.840 -0.019 0.000 0.747 141 L CB -0.694 41.351 42.059 -0.024 0.000 0.896 141 L HN 0.395 nan 8.230 nan 0.000 0.432 142 L N -1.109 120.089 121.223 -0.040 0.000 2.012 142 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 142 L C 2.748 179.581 176.870 -0.062 0.000 1.073 142 L CA 1.323 56.132 54.840 -0.053 0.000 0.748 142 L CB -0.702 41.317 42.059 -0.067 0.000 0.891 142 L HN 0.401 nan 8.230 nan 0.000 0.431 143 C N -0.151 119.091 119.300 -0.097 0.000 2.429 143 C HA -0.148 4.311 4.460 -0.000 0.000 0.277 143 C C 2.639 177.695 174.990 0.109 0.000 1.262 143 C CA 0.699 59.655 59.018 -0.103 0.000 1.733 143 C CB -0.848 26.729 27.740 -0.272 0.000 2.010 143 C HN 0.521 nan 8.230 nan 0.000 0.483 144 E N 1.052 121.292 120.200 0.067 0.000 2.077 144 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 144 E C 2.364 179.001 176.600 0.063 0.000 0.989 144 E CA 1.322 57.774 56.400 0.088 0.000 0.800 144 E CB -0.272 29.463 29.700 0.058 0.000 0.746 144 E HN 0.677 nan 8.360 nan 0.000 0.452 145 A N 1.366 124.206 122.820 0.032 0.000 1.972 145 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 145 A C 2.294 179.887 177.584 0.016 0.000 1.169 145 A CA 1.461 53.507 52.037 0.015 0.000 0.635 145 A CB -0.405 18.594 19.000 -0.002 0.000 0.810 145 A HN 0.269 nan 8.150 nan 0.000 0.446 146 A N -1.950 120.893 122.820 0.039 0.000 2.235 146 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 146 A C 1.706 179.295 177.584 0.008 0.000 1.172 146 A CA 1.279 53.339 52.037 0.039 0.000 0.786 146 A CB -0.788 18.252 19.000 0.068 0.000 0.804 146 A HN 1.848 nan 8.150 nan 0.000 0.479 147 G N -2.293 106.520 108.800 0.021 0.000 2.163 147 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.213 147 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.213 147 G C -0.078 174.746 174.900 -0.127 0.000 0.991 147 G CA -0.213 44.845 45.100 -0.069 0.000 0.653 147 G HN 0.265 nan 8.290 nan 0.000 0.518 148 F N 2.060 121.995 119.950 -0.025 0.000 2.495 148 F HA 0.410 4.937 4.527 -0.000 0.000 0.365 148 F C 1.464 177.282 175.800 0.031 0.000 1.090 148 F CA 0.342 58.344 58.000 0.002 0.000 1.235 148 F CB 1.087 40.080 39.000 -0.011 0.000 1.119 148 F HN 0.188 nan 8.300 nan 0.000 0.562 149 D N 0.641 121.159 120.400 0.197 0.000 2.433 149 D HA 0.103 4.742 4.640 -0.000 0.000 0.211 149 D C -0.328 176.078 176.300 0.177 0.000 1.114 149 D CA 0.422 54.523 54.000 0.169 0.000 0.837 149 D CB 0.078 40.976 40.800 0.164 0.000 0.984 149 D HN 0.138 nan 8.370 nan 0.000 0.505 150 V N 1.853 121.875 119.914 0.180 0.000 2.525 150 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 150 V C -0.838 175.341 176.094 0.142 0.000 1.034 150 V CA -0.806 61.579 62.300 0.142 0.000 0.863 150 V CB 2.300 34.130 31.823 0.012 0.000 0.999 150 V HN 0.030 nan 8.190 nan 0.000 0.423 151 I N 5.980 126.626 120.570 0.127 0.000 2.382 151 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 151 I C -0.378 175.793 176.117 0.089 0.000 1.002 151 I CA -0.449 60.904 61.300 0.088 0.000 1.135 151 I CB 1.591 39.635 38.000 0.073 0.000 1.288 151 I HN 0.405 nan 8.210 nan 0.000 0.448 152 L N 6.454 127.714 121.223 0.062 0.000 2.282 152 L HA 0.587 4.927 4.340 -0.000 0.000 0.288 152 L C -0.296 176.597 176.870 0.039 0.000 1.033 152 L CA -0.890 53.986 54.840 0.060 0.000 0.807 152 L CB 1.837 43.919 42.059 0.037 0.000 1.209 152 L HN 0.205 nan 8.230 nan 0.000 0.423 153 V N 2.685 122.631 119.914 0.053 0.000 2.378 153 V HA 0.277 4.397 4.120 -0.000 0.000 0.288 153 V C 0.027 176.147 176.094 0.043 0.000 1.016 153 V CA -0.620 61.708 62.300 0.046 0.000 0.840 153 V CB 1.605 33.468 31.823 0.067 0.000 0.994 153 V HN 0.732 nan 8.190 nan 0.000 0.431 154 E N 2.682 122.893 120.200 0.018 0.000 2.249 154 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 154 E C -0.655 175.960 176.600 0.024 0.000 1.016 154 E CA -0.066 56.337 56.400 0.006 0.000 0.830 154 E CB 1.654 31.347 29.700 -0.012 0.000 1.081 154 E HN 0.722 nan 8.360 nan 0.000 0.395 155 T N 1.906 116.479 114.554 0.032 0.000 2.843 155 T HA 0.499 4.849 4.350 -0.000 0.000 0.302 155 T C -1.332 173.390 174.700 0.036 0.000 1.232 155 T CA -0.567 61.564 62.100 0.051 0.000 1.009 155 T CB 1.313 70.245 68.868 0.107 0.000 1.254 155 T HN 0.335 nan 8.240 nan 0.000 0.504 156 V N -0.022 119.914 119.914 0.036 0.000 2.960 156 V HA 0.929 5.049 4.120 -0.000 0.000 0.315 156 V C 0.742 176.857 176.094 0.035 0.000 1.087 156 V CA -0.739 61.575 62.300 0.024 0.000 0.982 156 V CB 1.584 33.413 31.823 0.011 0.000 1.039 156 V HN 1.075 nan 8.190 nan 0.000 0.437 157 G N 1.302 110.116 108.800 0.024 0.000 3.008 157 G HA2 0.461 4.421 3.960 -0.000 0.000 0.272 157 G HA3 0.461 4.421 3.960 -0.000 0.000 0.272 157 G C -0.361 174.549 174.900 0.017 0.000 0.764 157 G CA -0.032 45.082 45.100 0.023 0.000 2.029 157 G HN 0.841 nan 8.290 nan 0.000 0.587 158 V N 1.986 121.912 119.914 0.021 0.000 2.380 158 V HA 0.656 4.776 4.120 -0.000 0.000 0.286 158 V C 1.168 177.272 176.094 0.017 0.000 1.015 158 V CA 0.384 62.694 62.300 0.017 0.000 0.834 158 V CB 0.375 32.207 31.823 0.015 0.000 1.009 158 V HN 0.997 nan 8.190 nan 0.000 0.428 159 G N 4.285 113.092 108.800 0.013 0.000 3.099 159 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.331 159 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.331 159 G C 0.782 175.687 174.900 0.009 0.000 1.216 159 G CA 0.945 46.051 45.100 0.010 0.000 0.977 159 G HN 0.551 nan 8.290 nan 0.000 0.600 160 Q N 0.246 120.056 119.800 0.016 0.000 2.189 160 Q HA 0.311 4.651 4.340 -0.000 0.000 0.223 160 Q C 2.691 178.709 176.000 0.031 0.000 0.828 160 Q CA 0.897 56.709 55.803 0.016 0.000 0.967 160 Q CB 0.565 29.315 28.738 0.021 0.000 1.139 160 Q HN 0.538 nan 8.270 nan 0.000 0.497 161 S N 1.338 117.061 115.700 0.039 0.000 2.374 161 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 161 S C 1.560 176.200 174.600 0.067 0.000 1.037 161 S CA 1.476 59.710 58.200 0.057 0.000 1.024 161 S CB 0.033 63.264 63.200 0.052 0.000 0.861 161 S HN 0.426 nan 8.310 nan 0.000 0.456 162 E N -0.004 120.227 120.200 0.051 0.000 2.072 162 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 162 E C 2.407 178.915 176.600 -0.153 0.000 0.985 162 E CA 1.438 57.869 56.400 0.051 0.000 0.801 162 E CB -0.264 29.492 29.700 0.093 0.000 0.750 162 E HN 0.519 nan 8.360 nan 0.000 0.452 163 T N 0.026 114.506 114.554 -0.123 0.000 2.867 163 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 163 T C 1.944 176.604 174.700 -0.066 0.000 1.057 163 T CA 1.244 63.245 62.100 -0.165 0.000 1.136 163 T CB -0.135 68.659 68.868 -0.123 0.000 0.874 163 T HN 0.178 nan 8.240 nan 0.000 0.466 164 A N 0.705 123.561 122.820 0.060 0.000 1.883 164 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 164 A C 2.609 180.348 177.584 0.258 0.000 1.186 164 A CA 1.981 54.176 52.037 0.263 0.000 0.624 164 A CB -1.088 18.074 19.000 0.269 0.000 0.822 164 A HN 0.462 nan 8.150 nan 0.000 0.444 165 V N -0.287 119.707 119.914 0.135 0.000 2.427 165 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 165 V C 2.996 179.160 176.094 0.116 0.000 1.051 165 V CA 1.736 64.136 62.300 0.167 0.000 1.048 165 V CB -1.107 30.869 31.823 0.256 0.000 0.666 165 V HN 0.614 nan 8.190 nan 0.000 0.456 166 A N -0.300 122.404 122.820 -0.194 0.000 1.969 166 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 166 A C 1.796 179.338 177.584 -0.070 0.000 1.169 166 A CA 1.771 53.601 52.037 -0.345 0.000 0.635 166 A CB -0.448 18.044 19.000 -0.847 0.000 0.810 166 A HN 0.520 nan 8.150 nan 0.000 0.445 167 D N -0.651 119.761 120.400 0.021 0.000 2.349 167 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 167 D C 1.212 177.753 176.300 0.402 0.000 1.029 167 D CA 0.455 54.516 54.000 0.101 0.000 0.879 167 D CB 0.197 40.941 40.800 -0.094 0.000 0.906 167 D HN 0.456 nan 8.370 nan 0.000 0.528 168 L N -0.412 121.024 121.223 0.356 0.000 2.731 168 L HA 0.135 4.475 4.340 -0.000 0.000 0.240 168 L C 0.804 177.788 176.870 0.189 0.000 1.120 168 L CA 0.244 55.269 54.840 0.308 0.000 0.913 168 L CB 0.497 42.643 42.059 0.145 0.000 1.213 168 L HN -0.038 nan 8.230 nan 0.000 0.515 169 T N -6.218 108.440 114.554 0.173 0.000 2.887 169 T HA 0.311 4.661 4.350 -0.000 0.000 0.292 169 T C 0.124 174.902 174.700 0.130 0.000 1.087 169 T CA -0.720 61.471 62.100 0.152 0.000 1.009 169 T CB 2.100 71.081 68.868 0.188 0.000 1.203 169 T HN -0.193 nan 8.240 nan 0.000 0.518 170 D N -0.738 119.738 120.400 0.127 0.000 2.271 170 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 170 D C -0.319 176.037 176.300 0.093 0.000 0.967 170 D CA 0.842 54.915 54.000 0.123 0.000 0.867 170 D CB 0.251 41.129 40.800 0.131 0.000 0.960 170 D HN 0.424 nan 8.370 nan 0.000 0.509 171 F N 0.498 120.385 119.950 -0.105 0.000 2.573 171 F HA 0.382 4.909 4.527 0.000 0.000 0.316 171 F C -1.799 173.980 175.800 -0.035 0.000 1.148 171 F CA -1.374 56.460 58.000 -0.276 0.000 0.940 171 F CB 1.586 40.284 39.000 -0.504 0.000 1.214 171 F HN -0.350 nan 8.300 nan 0.000 0.448 172 F N 7.902 127.644 119.950 -0.346 0.000 2.402 172 F HA 0.622 5.148 4.527 -0.000 0.000 0.355 172 F C -1.689 174.064 175.800 -0.077 0.000 1.123 172 F CA -1.046 56.888 58.000 -0.111 0.000 1.021 172 F CB 1.173 40.100 39.000 -0.123 0.000 1.160 172 F HN 0.391 nan 8.300 nan 0.000 0.451 173 L N 7.363 128.408 121.223 -0.296 0.000 2.282 173 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 173 L C -1.430 175.195 176.870 -0.408 0.000 1.033 173 L CA -0.514 54.245 54.840 -0.136 0.000 0.807 173 L CB 1.434 43.517 42.059 0.039 0.000 1.209 173 L HN 0.362 nan 8.230 nan 0.000 0.423 174 V N 6.645 126.416 119.914 -0.238 0.000 2.384 174 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 174 V C 0.072 176.084 176.094 -0.136 0.000 1.020 174 V CA -0.579 61.577 62.300 -0.239 0.000 0.850 174 V CB 1.453 33.171 31.823 -0.176 0.000 0.987 174 V HN 0.615 nan 8.190 nan 0.000 0.436 175 L N 5.900 127.047 121.223 -0.127 0.000 2.312 175 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 175 L C -0.103 176.730 176.870 -0.062 0.000 1.070 175 L CA -0.136 54.663 54.840 -0.068 0.000 0.805 175 L CB 1.186 43.215 42.059 -0.051 0.000 1.174 175 L HN 0.416 nan 8.230 nan 0.000 0.434 176 M N 3.471 123.055 119.600 -0.027 0.000 2.530 176 M HA 0.450 4.930 4.480 -0.000 0.000 0.307 176 M C -0.414 175.931 176.300 0.075 0.000 1.161 176 M CA -0.695 54.612 55.300 0.013 0.000 0.903 176 M CB 2.506 35.084 32.600 -0.037 0.000 1.711 176 M HN 0.425 nan 8.290 nan 0.000 0.451 177 L N 4.226 125.508 121.223 0.099 0.000 2.467 177 L HA 0.140 4.480 4.340 -0.000 0.000 0.270 177 L C -1.402 175.562 176.870 0.156 0.000 1.205 177 L CA -1.178 53.725 54.840 0.106 0.000 0.828 177 L CB 0.128 42.241 42.059 0.090 0.000 1.101 177 L HN 0.402 nan 8.230 nan 0.000 0.479 178 P HA 0.138 nan 4.420 nan 0.000 0.230 178 P C -0.322 177.034 177.300 0.094 0.000 1.791 178 P CA 0.138 63.310 63.100 0.120 0.000 1.020 178 P CB -0.003 31.747 31.700 0.082 0.000 1.977 179 G N -0.010 108.860 108.800 0.118 0.000 2.476 179 G HA2 0.492 4.452 3.960 -0.000 0.000 0.309 179 G HA3 0.492 4.452 3.960 -0.000 0.000 0.309 179 G C -1.371 173.548 174.900 0.032 0.000 1.575 179 G CA -0.225 44.899 45.100 0.039 0.000 0.913 179 G HN 0.393 nan 8.290 nan 0.000 0.623 180 A N 0.784 123.526 122.820 -0.130 0.000 2.373 180 A HA 1.066 5.385 4.320 -0.000 0.000 0.291 180 A C 1.457 178.983 177.584 -0.096 0.000 1.171 180 A CA 0.530 52.438 52.037 -0.216 0.000 0.922 180 A CB 0.687 19.208 19.000 -0.799 0.000 1.400 180 A HN 2.734 nan 8.150 nan 0.000 0.474 181 G N -0.009 108.746 108.800 -0.075 0.000 2.634 181 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.318 181 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.318 181 G C 0.593 175.498 174.900 0.009 0.000 1.207 181 G CA 1.193 46.272 45.100 -0.034 0.000 0.987 181 G HN 0.727 nan 8.290 nan 0.000 0.547 182 D N 1.550 121.949 120.400 -0.003 0.000 2.265 182 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 182 D C 2.411 178.724 176.300 0.023 0.000 0.977 182 D CA 1.552 55.558 54.000 0.010 0.000 0.871 182 D CB -0.181 40.620 40.800 0.001 0.000 0.925 182 D HN 0.747 nan 8.370 nan 0.000 0.485 183 E N -0.356 119.858 120.200 0.023 0.000 2.442 183 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 183 E C 0.483 177.123 176.600 0.067 0.000 1.030 183 E CA -0.182 56.240 56.400 0.038 0.000 0.869 183 E CB 0.397 30.115 29.700 0.031 0.000 0.857 183 E HN 0.274 nan 8.360 nan 0.000 0.505 184 L N 2.568 123.844 121.223 0.089 0.000 2.490 184 L HA -0.007 4.333 4.340 -0.000 0.000 0.274 184 L C 0.296 177.222 176.870 0.093 0.000 1.201 184 L CA 0.535 55.452 54.840 0.128 0.000 0.869 184 L CB 0.176 42.343 42.059 0.180 0.000 1.123 184 L HN 0.139 nan 8.230 nan 0.000 0.484 185 Q N 1.501 121.354 119.800 0.087 0.000 2.472 185 Q HA 0.535 4.875 4.340 -0.000 0.000 0.281 185 Q C 0.075 176.107 176.000 0.053 0.000 0.997 185 Q CA -0.394 55.446 55.803 0.063 0.000 0.828 185 Q CB 1.903 30.669 28.738 0.048 0.000 1.443 185 Q HN 0.706 nan 8.270 nan 0.000 0.390 186 G N 1.317 110.142 108.800 0.041 0.000 2.160 186 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 186 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 186 G C -0.181 174.728 174.900 0.016 0.000 1.008 186 G CA 0.708 45.824 45.100 0.027 0.000 0.724 186 G HN 1.075 nan 8.290 nan 0.000 0.514 187 I N -3.680 116.902 120.570 0.020 0.000 2.689 187 I HA 0.767 4.936 4.170 -0.000 0.000 0.299 187 I C -0.140 175.973 176.117 -0.008 0.000 1.059 187 I CA -1.675 59.616 61.300 -0.015 0.000 1.055 187 I CB 1.617 39.582 38.000 -0.059 0.000 1.243 187 I HN -0.085 nan 8.210 nan 0.000 0.425 188 K N 4.178 124.557 120.400 -0.034 0.000 2.276 188 K HA 0.244 4.564 4.320 -0.000 0.000 0.285 188 K C 0.429 177.004 176.600 -0.041 0.000 1.062 188 K CA -0.554 55.722 56.287 -0.018 0.000 0.918 188 K CB 1.632 34.123 32.500 -0.015 0.000 1.055 188 K HN 0.592 nan 8.250 nan 0.000 0.477 189 K N 2.098 122.520 120.400 0.036 0.000 2.127 189 K HA -0.248 4.071 4.320 -0.000 0.000 0.212 189 K C 1.870 178.537 176.600 0.111 0.000 1.050 189 K CA 2.087 58.450 56.287 0.127 0.000 0.929 189 K CB -0.258 32.318 32.500 0.127 0.000 0.715 189 K HN 0.901 nan 8.250 nan 0.000 0.457 190 G N 1.101 109.926 108.800 0.040 0.000 2.498 190 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 190 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 190 G C 1.361 176.253 174.900 -0.014 0.000 1.119 190 G CA 0.864 45.980 45.100 0.027 0.000 0.766 190 G HN 0.564 nan 8.290 nan 0.000 0.552 191 I N -3.262 117.244 120.570 -0.107 0.000 2.493 191 I HA -0.006 4.164 4.170 -0.000 0.000 0.254 191 I C 2.096 178.140 176.117 -0.123 0.000 1.160 191 I CA 0.845 62.073 61.300 -0.120 0.000 1.445 191 I CB -0.432 37.470 38.000 -0.163 0.000 1.086 191 I HN -0.021 nan 8.210 nan 0.000 0.433 192 F N 2.252 122.232 119.950 0.051 0.000 2.269 192 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 192 F C 2.451 178.273 175.800 0.037 0.000 1.082 192 F CA 1.413 59.434 58.000 0.035 0.000 1.360 192 F CB -0.614 38.410 39.000 0.039 0.000 1.041 192 F HN 0.184 nan 8.300 nan 0.000 0.512 193 E N -0.142 120.163 120.200 0.175 0.000 2.299 193 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 193 E C 2.094 178.721 176.600 0.045 0.000 0.998 193 E CA 0.432 56.890 56.400 0.096 0.000 0.851 193 E CB -0.132 29.605 29.700 0.062 0.000 0.795 193 E HN 0.410 nan 8.360 nan 0.000 0.492 194 L N 0.864 122.102 121.223 0.024 0.000 2.313 194 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 194 L C 1.242 178.183 176.870 0.120 0.000 1.119 194 L CA -0.311 54.505 54.840 -0.040 0.000 0.809 194 L CB -0.255 41.655 42.059 -0.250 0.000 0.933 194 L HN -0.025 nan 8.230 nan 0.000 0.449 195 A N 0.384 123.315 122.820 0.185 0.000 2.488 195 A HA 0.007 4.327 4.320 -0.000 0.000 0.249 195 A C 0.597 178.203 177.584 0.038 0.000 1.083 195 A CA -0.114 52.020 52.037 0.161 0.000 0.768 195 A CB 0.089 19.162 19.000 0.121 0.000 1.017 195 A HN 0.182 nan 8.150 nan 0.000 0.496 196 D N 0.988 121.287 120.400 -0.168 0.000 2.354 196 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 196 D C 0.148 176.448 176.300 -0.001 0.000 1.015 196 D CA 1.025 54.837 54.000 -0.314 0.000 0.867 196 D CB 0.246 40.221 40.800 -1.376 0.000 0.933 196 D HN 0.653 nan 8.370 nan 0.000 0.520 197 M N 0.529 120.152 119.600 0.039 0.000 2.426 197 M HA 0.298 4.778 4.480 -0.000 0.000 0.289 197 M C -2.163 174.216 176.300 0.131 0.000 1.168 197 M CA -0.392 55.052 55.300 0.239 0.000 0.933 197 M CB 2.616 35.517 32.600 0.501 0.000 1.750 197 M HN -0.320 nan 8.290 nan 0.000 0.494 198 I N 3.381 124.012 120.570 0.102 0.000 2.354 198 I HA 0.656 4.826 4.170 -0.000 0.000 0.292 198 I C -0.292 175.853 176.117 0.047 0.000 0.989 198 I CA -0.719 60.599 61.300 0.029 0.000 1.188 198 I CB 1.833 39.813 38.000 -0.035 0.000 1.342 198 I HN 0.783 nan 8.210 nan 0.000 0.457 199 A N 6.824 129.661 122.820 0.028 0.000 2.287 199 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 199 A C -0.498 177.107 177.584 0.036 0.000 1.220 199 A CA -0.492 51.573 52.037 0.047 0.000 0.835 199 A CB 0.911 19.941 19.000 0.049 0.000 1.180 199 A HN 0.458 nan 8.150 nan 0.000 0.500 200 V N 4.065 124.020 119.914 0.069 0.000 2.389 200 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 200 V C 0.567 176.706 176.094 0.075 0.000 1.049 200 V CA -0.399 61.957 62.300 0.093 0.000 0.932 200 V CB 0.344 32.259 31.823 0.153 0.000 1.011 200 V HN 0.942 nan 8.190 nan 0.000 0.475 201 N N 3.595 122.332 118.700 0.061 0.000 2.405 201 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 201 N C 0.371 175.913 175.510 0.053 0.000 1.249 201 N CA -0.476 52.602 53.050 0.047 0.000 0.974 201 N CB 0.454 38.957 38.487 0.027 0.000 1.204 201 N HN 0.605 nan 8.380 nan 0.000 0.565 202 K N -1.705 118.722 120.400 0.046 0.000 3.192 202 K HA -0.163 4.157 4.320 -0.000 0.000 0.278 202 K C -0.845 175.795 176.600 0.066 0.000 1.164 202 K CA 0.714 57.032 56.287 0.053 0.000 0.816 202 K CB -2.233 30.295 32.500 0.047 0.000 1.256 202 K HN 0.494 nan 8.250 nan 0.000 0.497 203 A N 1.588 124.449 122.820 0.069 0.000 3.074 203 A HA 0.142 4.462 4.320 -0.000 0.000 0.251 203 A C -0.045 177.584 177.584 0.075 0.000 1.695 203 A CA -0.263 51.814 52.037 0.067 0.000 1.343 203 A CB -0.073 18.965 19.000 0.063 0.000 1.078 203 A HN 0.198 nan 8.150 nan 0.000 0.644 204 D N 1.005 121.457 120.400 0.088 0.000 2.399 204 D HA 0.144 4.784 4.640 -0.000 0.000 0.241 204 D C -0.148 176.178 176.300 0.043 0.000 1.133 204 D CA 0.087 54.148 54.000 0.101 0.000 0.890 204 D CB 0.540 41.417 40.800 0.128 0.000 1.201 204 D HN 0.317 nan 8.370 nan 0.000 0.432 205 D N 0.459 120.863 120.400 0.006 0.000 2.648 205 D HA 0.275 4.915 4.640 -0.000 0.000 0.229 205 D C 1.325 177.621 176.300 -0.007 0.000 1.119 205 D CA 1.465 55.457 54.000 -0.014 0.000 0.850 205 D CB 0.409 41.177 40.800 -0.052 0.000 1.169 205 D HN 0.582 nan 8.370 nan 0.000 0.489 206 G N 3.310 112.110 108.800 0.000 0.000 2.754 206 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.241 206 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.241 206 G C 0.777 175.683 174.900 0.010 0.000 1.281 206 G CA 0.305 45.406 45.100 0.002 0.000 0.971 206 G HN 0.534 nan 8.290 nan 0.000 0.569 207 D N 0.801 121.208 120.400 0.012 0.000 2.234 207 D HA 0.214 4.854 4.640 -0.000 0.000 0.205 207 D C 2.439 178.753 176.300 0.023 0.000 0.962 207 D CA 2.062 56.072 54.000 0.015 0.000 0.855 207 D CB -0.743 40.065 40.800 0.013 0.000 0.951 207 D HN 0.746 nan 8.370 nan 0.000 0.500 208 G N 0.298 109.116 108.800 0.029 0.000 2.440 208 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 208 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 208 G C 1.548 176.472 174.900 0.040 0.000 1.154 208 G CA 0.774 45.898 45.100 0.040 0.000 0.767 208 G HN 0.323 nan 8.290 nan 0.000 0.552 209 E N -0.392 119.829 120.200 0.035 0.000 2.085 209 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 209 E C 2.534 179.152 176.600 0.030 0.000 0.994 209 E CA 0.818 57.239 56.400 0.034 0.000 0.801 209 E CB -0.121 29.596 29.700 0.027 0.000 0.743 209 E HN 0.381 nan 8.360 nan 0.000 0.453 210 R N 1.112 121.626 120.500 0.024 0.000 2.066 210 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 210 R C 2.375 178.687 176.300 0.020 0.000 1.131 210 R CA 1.287 57.398 56.100 0.018 0.000 0.955 210 R CB -0.145 30.163 30.300 0.013 0.000 0.851 210 R HN 0.022 nan 8.270 nan 0.000 0.432 211 R N 0.172 120.686 120.500 0.023 0.000 2.080 211 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 211 R C 2.151 178.472 176.300 0.035 0.000 1.137 211 R CA 1.905 58.020 56.100 0.025 0.000 0.943 211 R CB -0.409 29.909 30.300 0.030 0.000 0.846 211 R HN 0.329 nan 8.270 nan 0.000 0.431 212 A N -0.004 122.844 122.820 0.048 0.000 1.930 212 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 212 A C 2.206 179.830 177.584 0.066 0.000 1.175 212 A CA 1.805 53.883 52.037 0.067 0.000 0.627 212 A CB -0.443 18.600 19.000 0.071 0.000 0.815 212 A HN 0.457 nan 8.150 nan 0.000 0.443 213 S N 0.079 115.808 115.700 0.049 0.000 2.368 213 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 213 S C 2.305 176.921 174.600 0.028 0.000 1.030 213 S CA 1.137 59.362 58.200 0.042 0.000 0.999 213 S CB -0.483 62.736 63.200 0.031 0.000 0.844 213 S HN 0.796 nan 8.310 nan 0.000 0.459 214 A N 1.825 124.654 122.820 0.014 0.000 1.883 214 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 214 A C 2.395 179.961 177.584 -0.029 0.000 1.186 214 A CA 1.857 53.889 52.037 -0.009 0.000 0.624 214 A CB -1.230 17.763 19.000 -0.013 0.000 0.822 214 A HN 0.529 nan 8.150 nan 0.000 0.444 215 A N -0.284 122.527 122.820 -0.016 0.000 1.902 215 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 215 A C 2.515 180.091 177.584 -0.012 0.000 1.181 215 A CA 2.131 54.128 52.037 -0.066 0.000 0.623 215 A CB -1.055 17.959 19.000 0.022 0.000 0.818 215 A HN 1.124 nan 8.150 nan 0.000 0.443 216 A N 0.450 123.341 122.820 0.118 0.000 1.940 216 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 216 A C 2.512 180.156 177.584 0.101 0.000 1.176 216 A CA 2.464 54.611 52.037 0.184 0.000 0.631 216 A CB -1.005 18.076 19.000 0.136 0.000 0.814 216 A HN 1.030 nan 8.150 nan 0.000 0.446 217 S N -0.124 115.594 115.700 0.030 0.000 2.402 217 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 217 S C 1.655 176.237 174.600 -0.031 0.000 1.021 217 S CA 1.328 59.529 58.200 0.003 0.000 0.974 217 S CB -0.468 62.725 63.200 -0.011 0.000 0.800 217 S HN 0.686 nan 8.310 nan 0.000 0.484 218 E N 0.240 120.382 120.200 -0.098 0.000 2.047 218 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 218 E C 1.860 178.363 176.600 -0.162 0.000 0.987 218 E CA 1.348 57.644 56.400 -0.174 0.000 0.799 218 E CB -0.341 29.185 29.700 -0.289 0.000 0.752 218 E HN 0.629 nan 8.360 nan 0.000 0.449 219 Y N 0.967 121.237 120.300 -0.049 0.000 2.224 219 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 219 Y C 2.486 178.357 175.900 -0.049 0.000 1.146 219 Y CA 1.114 59.168 58.100 -0.077 0.000 1.182 219 Y CB -0.400 38.045 38.460 -0.025 0.000 0.983 219 Y HN -0.058 nan 8.280 nan 0.000 0.524 220 R N 0.065 120.648 120.500 0.137 0.000 2.083 220 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 220 R C 2.415 178.745 176.300 0.050 0.000 1.137 220 R CA 1.417 57.565 56.100 0.080 0.000 0.951 220 R CB -0.464 29.868 30.300 0.053 0.000 0.851 220 R HN 0.318 nan 8.270 nan 0.000 0.434 221 A N 0.523 123.352 122.820 0.015 0.000 1.877 221 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 221 A C 2.340 179.938 177.584 0.024 0.000 1.186 221 A CA 1.768 53.801 52.037 -0.007 0.000 0.620 221 A CB -0.855 18.120 19.000 -0.042 0.000 0.822 221 A HN 0.535 nan 8.150 nan 0.000 0.443 222 A N -0.842 121.979 122.820 0.001 0.000 1.902 222 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 222 A C 1.981 179.578 177.584 0.022 0.000 1.181 222 A CA 1.694 53.726 52.037 -0.009 0.000 0.623 222 A CB -0.534 18.422 19.000 -0.073 0.000 0.818 222 A HN 0.405 nan 8.150 nan 0.000 0.443 223 L N -0.887 120.362 121.223 0.042 0.000 2.201 223 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 223 L C 2.178 179.078 176.870 0.051 0.000 1.105 223 L CA 2.018 56.884 54.840 0.044 0.000 0.775 223 L CB -1.108 40.986 42.059 0.057 0.000 0.913 223 L HN 0.678 nan 8.230 nan 0.000 0.440 224 H N 0.089 119.151 119.070 -0.012 0.000 2.431 224 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 224 H C 2.115 177.436 175.328 -0.011 0.000 1.115 224 H CA 2.180 58.220 56.048 -0.015 0.000 1.277 224 H CB -0.078 29.674 29.762 -0.018 0.000 1.372 224 H HN 0.503 nan 8.280 nan 0.000 0.516 225 I N -1.459 119.117 120.570 0.010 0.000 2.928 225 I HA 0.060 4.230 4.170 -0.000 0.000 0.266 225 I C -0.095 175.990 176.117 -0.052 0.000 1.234 225 I CA 0.392 61.673 61.300 -0.033 0.000 1.483 225 I CB 0.067 38.077 38.000 0.016 0.000 1.097 225 I HN -0.019 nan 8.210 nan 0.000 0.455 226 L N 2.438 123.639 121.223 -0.037 0.000 2.290 226 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 226 L C 0.023 176.867 176.870 -0.045 0.000 1.078 226 L CA -0.364 54.465 54.840 -0.019 0.000 0.815 226 L CB 1.040 43.112 42.059 0.022 0.000 1.162 226 L HN 0.077 nan 8.230 nan 0.000 0.435 227 T N 4.038 118.569 114.554 -0.038 0.000 2.779 227 T HA 0.240 4.589 4.350 -0.000 0.000 0.296 227 T C -2.100 172.590 174.700 -0.015 0.000 0.938 227 T CA -0.865 61.209 62.100 -0.043 0.000 1.119 227 T CB 0.571 69.417 68.868 -0.035 0.000 0.891 227 T HN 0.352 nan 8.240 nan 0.000 0.526 228 P HA 0.176 nan 4.420 nan 0.000 0.268 228 P C -1.571 175.747 177.300 0.030 0.000 1.205 228 P CA -1.356 61.757 63.100 0.023 0.000 0.771 228 P CB 0.222 31.935 31.700 0.022 0.000 0.858 229 P HA -0.069 nan 4.420 nan 0.000 0.222 229 P C 0.226 177.550 177.300 0.039 0.000 1.147 229 P CA 1.105 64.224 63.100 0.032 0.000 0.790 229 P CB 0.484 32.201 31.700 0.029 0.000 0.780 230 S N -1.375 114.367 115.700 0.069 0.000 2.500 230 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 230 S C 1.031 175.674 174.600 0.071 0.000 1.092 230 S CA -0.262 57.980 58.200 0.070 0.000 1.030 230 S CB 1.300 64.556 63.200 0.094 0.000 1.031 230 S HN 0.042 nan 8.310 nan 0.000 0.483 231 A N 3.447 126.294 122.820 0.045 0.000 2.121 231 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 231 A C 1.748 179.364 177.584 0.054 0.000 1.154 231 A CA 1.828 53.886 52.037 0.035 0.000 0.679 231 A CB -0.874 18.138 19.000 0.020 0.000 0.795 231 A HN 0.818 nan 8.150 nan 0.000 0.458 232 T N -2.009 112.597 114.554 0.086 0.000 3.043 232 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 232 T C 0.237 175.073 174.700 0.228 0.000 1.094 232 T CA 0.480 62.649 62.100 0.115 0.000 1.127 232 T CB -0.042 68.875 68.868 0.081 0.000 0.905 232 T HN 0.614 nan 8.240 nan 0.000 0.490 233 W N 1.705 123.005 121.300 0.000 0.000 3.042 233 W HA 0.366 5.026 4.660 -0.000 0.000 0.337 233 W C -1.757 174.786 176.519 0.040 0.000 1.086 233 W CA -0.596 56.772 57.345 0.038 0.000 1.236 233 W CB 1.830 31.336 29.460 0.077 0.000 1.381 233 W HN -0.264 nan 8.180 nan 0.000 0.472 234 T N 6.736 120.970 114.554 -0.533 0.000 2.772 234 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 234 T C -2.477 171.833 174.700 -0.650 0.000 0.994 234 T CA -1.197 60.654 62.100 -0.416 0.000 0.951 234 T CB 1.455 70.163 68.868 -0.267 0.000 0.933 234 T HN 0.086 nan 8.240 nan 0.000 0.447 235 P HA 0.154 nan 4.420 nan 0.000 0.258 235 P C -2.364 174.883 177.300 -0.087 0.000 1.187 235 P CA -0.818 62.233 63.100 -0.081 0.000 0.767 235 P CB -0.270 31.485 31.700 0.092 0.000 0.770 236 P HA 0.146 nan 4.420 nan 0.000 0.274 236 P C -0.826 176.520 177.300 0.078 0.000 1.237 236 P CA -0.082 63.018 63.100 0.000 0.000 0.793 236 P CB 0.649 32.374 31.700 0.042 0.000 0.977 237 V N 2.057 122.012 119.914 0.069 0.000 2.448 237 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 237 V C 0.363 176.509 176.094 0.088 0.000 1.025 237 V CA -0.616 61.739 62.300 0.092 0.000 0.859 237 V CB 1.552 33.444 31.823 0.115 0.000 0.988 237 V HN 0.474 nan 8.190 nan 0.000 0.431 238 V N 1.758 121.728 119.914 0.093 0.000 3.074 238 V HA 0.969 5.089 4.120 -0.000 0.000 0.314 238 V C -0.107 176.038 176.094 0.084 0.000 1.117 238 V CA -0.518 61.833 62.300 0.085 0.000 1.014 238 V CB 2.267 34.143 31.823 0.088 0.000 1.057 238 V HN 0.898 nan 8.190 nan 0.000 0.438 239 T N 1.004 115.603 114.554 0.076 0.000 2.885 239 T HA 0.868 5.218 4.350 -0.000 0.000 0.285 239 T C -0.376 174.364 174.700 0.066 0.000 1.019 239 T CA -0.431 61.713 62.100 0.074 0.000 1.010 239 T CB 1.534 70.444 68.868 0.069 0.000 1.022 239 T HN 1.603 nan 8.240 nan 0.000 0.466 240 I N -1.836 118.772 120.570 0.063 0.000 3.102 240 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 240 I C -0.951 175.200 176.117 0.056 0.000 1.246 240 I CA -1.107 60.228 61.300 0.058 0.000 0.979 240 I CB 2.390 40.422 38.000 0.053 0.000 1.267 240 I HN 0.679 nan 8.210 nan 0.000 0.451 241 S N 1.658 117.392 115.700 0.057 0.000 2.733 241 S HA 0.550 5.020 4.470 -0.000 0.000 0.307 241 S C 0.705 175.320 174.600 0.024 0.000 1.127 241 S CA 0.010 58.242 58.200 0.053 0.000 1.097 241 S CB 1.031 64.292 63.200 0.101 0.000 1.003 241 S HN 1.049 nan 8.310 nan 0.000 0.477 242 G N 3.690 112.489 108.800 -0.002 0.000 2.422 242 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 242 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 242 G C 1.151 176.012 174.900 -0.065 0.000 1.140 242 G CA 0.653 45.740 45.100 -0.022 0.000 0.775 242 G HN 0.628 nan 8.290 nan 0.000 0.545 243 L N -0.115 121.031 121.223 -0.129 0.000 2.072 243 L HA 0.116 4.456 4.340 -0.000 0.000 0.205 243 L C 1.909 178.565 176.870 -0.357 0.000 1.079 243 L CA 1.477 56.141 54.840 -0.293 0.000 0.752 243 L CB -0.342 41.437 42.059 -0.466 0.000 0.906 243 L HN 0.256 nan 8.230 nan 0.000 0.436 244 H N -0.913 118.163 119.070 0.010 0.000 2.594 244 H HA 0.399 4.955 4.556 -0.000 0.000 0.279 244 H C 1.099 176.433 175.328 0.011 0.000 1.042 244 H CA 0.276 56.330 56.048 0.010 0.000 1.177 244 H CB 0.014 29.783 29.762 0.011 0.000 1.524 244 H HN 0.309 nan 8.280 nan 0.000 0.537 245 G N 2.109 110.956 108.800 0.079 0.000 2.314 245 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.292 245 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.292 245 G C -0.189 174.748 174.900 0.062 0.000 1.059 245 G CA 0.072 45.204 45.100 0.054 0.000 0.982 245 G HN 0.310 nan 8.290 nan 0.000 0.505 246 K N -0.548 119.894 120.400 0.070 0.000 2.159 246 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 246 K C 1.345 177.980 176.600 0.058 0.000 0.975 246 K CA -0.173 56.152 56.287 0.063 0.000 0.865 246 K CB 1.600 34.142 32.500 0.070 0.000 1.087 246 K HN 1.147 nan 8.250 nan 0.000 0.446 247 G N 1.838 110.671 108.800 0.057 0.000 2.168 247 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 247 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 247 G C 0.692 175.633 174.900 0.069 0.000 0.977 247 G CA 0.333 45.470 45.100 0.061 0.000 0.659 247 G HN 0.587 nan 8.290 nan 0.000 0.533 248 L N -0.313 120.949 121.223 0.066 0.000 2.109 248 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 248 L C 2.449 179.383 176.870 0.107 0.000 1.086 248 L CA 1.479 56.364 54.840 0.075 0.000 0.760 248 L CB -0.383 41.704 42.059 0.047 0.000 0.910 248 L HN 0.128 nan 8.230 nan 0.000 0.437 249 D N -0.681 119.775 120.400 0.094 0.000 2.144 249 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 249 D C 2.322 178.703 176.300 0.136 0.000 0.978 249 D CA 1.301 55.373 54.000 0.120 0.000 0.833 249 D CB 0.215 41.067 40.800 0.087 0.000 0.961 249 D HN 0.115 nan 8.370 nan 0.000 0.470 250 S N 0.371 116.132 115.700 0.102 0.000 2.368 250 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 250 S C 2.054 176.708 174.600 0.091 0.000 1.029 250 S CA 0.317 58.571 58.200 0.090 0.000 0.988 250 S CB -0.267 62.977 63.200 0.073 0.000 0.838 250 S HN 0.222 nan 8.310 nan 0.000 0.462 251 L N 0.801 122.083 121.223 0.098 0.000 1.990 251 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 251 L C 2.365 179.262 176.870 0.045 0.000 1.072 251 L CA 2.086 56.975 54.840 0.083 0.000 0.755 251 L CB -0.447 41.670 42.059 0.098 0.000 0.889 251 L HN 0.600 nan 8.230 nan 0.000 0.432 252 W N -0.219 121.044 121.300 -0.062 0.000 2.358 252 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 252 W C 2.750 179.217 176.519 -0.086 0.000 1.208 252 W CA 1.569 58.849 57.345 -0.108 0.000 1.274 252 W CB -0.279 29.128 29.460 -0.089 0.000 1.138 252 W HN 0.382 nan 8.180 nan 0.000 0.515 253 S N 0.769 116.485 115.700 0.027 0.000 2.383 253 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 253 S C 1.917 176.474 174.600 -0.072 0.000 1.030 253 S CA 1.297 59.491 58.200 -0.011 0.000 1.002 253 S CB -0.270 62.971 63.200 0.068 0.000 0.829 253 S HN 0.243 nan 8.310 nan 0.000 0.467 254 R N 0.483 120.953 120.500 -0.050 0.000 2.090 254 R HA 0.094 4.434 4.340 -0.000 0.000 0.228 254 R C 2.298 178.502 176.300 -0.161 0.000 1.110 254 R CA 1.254 57.401 56.100 0.079 0.000 0.973 254 R CB -0.811 29.617 30.300 0.215 0.000 0.869 254 R HN 0.513 nan 8.270 nan 0.000 0.440 255 I N 1.182 121.373 120.570 -0.631 0.000 2.226 255 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 255 I C 2.318 177.970 176.117 -0.775 0.000 1.100 255 I CA 1.209 61.823 61.300 -1.143 0.000 1.374 255 I CB -0.271 36.730 38.000 -1.664 0.000 1.057 255 I HN 0.106 nan 8.210 nan 0.000 0.413 256 E N 0.531 120.315 120.200 -0.693 0.000 2.110 256 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 256 E C 1.636 178.138 176.600 -0.164 0.000 0.988 256 E CA 1.363 57.541 56.400 -0.370 0.000 0.804 256 E CB -0.270 29.291 29.700 -0.231 0.000 0.745 256 E HN 0.453 nan 8.360 nan 0.000 0.458 257 D N 0.210 120.558 120.400 -0.086 0.000 2.097 257 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 257 D C 1.979 178.304 176.300 0.041 0.000 0.989 257 D CA 1.138 55.177 54.000 0.064 0.000 0.827 257 D CB -0.183 40.760 40.800 0.237 0.000 0.966 257 D HN 0.230 nan 8.370 nan 0.000 0.456 258 H N 0.732 119.625 119.070 -0.295 0.000 2.319 258 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 258 H C 2.296 177.452 175.328 -0.287 0.000 1.092 258 H CA 1.918 57.606 56.048 -0.600 0.000 1.302 258 H CB -0.149 28.990 29.762 -1.038 0.000 1.373 258 H HN 0.103 nan 8.280 nan 0.000 0.497 259 R N 0.217 120.668 120.500 -0.082 0.000 2.083 259 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 259 R C 2.663 178.914 176.300 -0.081 0.000 1.137 259 R CA 1.807 57.869 56.100 -0.063 0.000 0.951 259 R CB -0.149 30.113 30.300 -0.064 0.000 0.851 259 R HN 0.197 nan 8.270 nan 0.000 0.434 260 S N 0.418 116.084 115.700 -0.056 0.000 2.353 260 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 260 S C 1.740 176.324 174.600 -0.026 0.000 1.035 260 S CA 1.649 59.835 58.200 -0.023 0.000 1.025 260 S CB -0.130 63.073 63.200 0.004 0.000 0.902 260 S HN 0.388 nan 8.310 nan 0.000 0.440 261 K N 0.349 120.734 120.400 -0.025 0.000 2.057 261 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 261 K C 1.733 178.299 176.600 -0.057 0.000 1.049 261 K CA 1.027 57.311 56.287 -0.006 0.000 0.931 261 K CB -0.255 32.290 32.500 0.074 0.000 0.714 261 K HN 0.173 nan 8.250 nan 0.000 0.440 262 L N 0.717 121.843 121.223 -0.161 0.000 2.418 262 L HA -0.066 4.274 4.340 -0.000 0.000 0.218 262 L C 2.340 179.151 176.870 -0.099 0.000 1.125 262 L CA 1.288 56.024 54.840 -0.173 0.000 0.835 262 L CB -0.654 41.189 42.059 -0.360 0.000 0.953 262 L HN 0.305 nan 8.230 nan 0.000 0.454 263 T N -3.807 110.703 114.554 -0.074 0.000 2.851 263 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 263 T C 2.059 176.747 174.700 -0.020 0.000 1.043 263 T CA 0.747 62.825 62.100 -0.035 0.000 1.140 263 T CB -0.507 68.349 68.868 -0.021 0.000 0.872 263 T HN 0.182 nan 8.240 nan 0.000 0.446 264 A N 2.383 125.192 122.820 -0.018 0.000 1.948 264 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 264 A C 2.623 180.204 177.584 -0.006 0.000 1.177 264 A CA 2.406 54.439 52.037 -0.006 0.000 0.636 264 A CB -1.448 17.552 19.000 0.000 0.000 0.815 264 A HN 0.748 nan 8.150 nan 0.000 0.449 265 T N -4.696 109.850 114.554 -0.013 0.000 3.107 265 T HA 0.404 4.754 4.350 -0.000 0.000 0.249 265 T C 1.384 176.078 174.700 -0.010 0.000 1.096 265 T CA 1.037 63.132 62.100 -0.009 0.000 1.012 265 T CB 0.063 68.926 68.868 -0.009 0.000 0.977 265 T HN 1.757 nan 8.240 nan 0.000 0.527 266 G N 1.467 110.259 108.800 -0.013 0.000 2.148 266 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 266 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 266 G C 0.579 175.472 174.900 -0.012 0.000 0.981 266 G CA 0.467 45.562 45.100 -0.009 0.000 0.670 266 G HN 0.581 nan 8.290 nan 0.000 0.528 267 E N -0.439 119.746 120.200 -0.024 0.000 2.216 267 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 267 E C 2.489 179.076 176.600 -0.021 0.000 0.988 267 E CA 0.713 57.097 56.400 -0.025 0.000 0.834 267 E CB -0.017 29.660 29.700 -0.038 0.000 0.772 267 E HN 0.566 nan 8.360 nan 0.000 0.479 268 I N 1.268 121.821 120.570 -0.029 0.000 2.179 268 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 268 I C 2.550 178.677 176.117 0.016 0.000 1.088 268 I CA 1.184 62.484 61.300 0.001 0.000 1.357 268 I CB -1.240 36.761 38.000 0.002 0.000 1.051 268 I HN 0.053 nan 8.210 nan 0.000 0.409 269 A N 1.192 124.018 122.820 0.010 0.000 1.908 269 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 269 A C 2.511 180.104 177.584 0.015 0.000 1.181 269 A CA 2.050 54.096 52.037 0.015 0.000 0.627 269 A CB -1.384 17.622 19.000 0.011 0.000 0.818 269 A HN 0.451 nan 8.150 nan 0.000 0.445 270 G N -0.508 108.297 108.800 0.008 0.000 2.421 270 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 270 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 270 G C 1.662 176.567 174.900 0.008 0.000 1.171 270 G CA 1.259 46.363 45.100 0.006 0.000 0.775 270 G HN 0.589 nan 8.290 nan 0.000 0.543 271 K N 0.235 120.641 120.400 0.010 0.000 2.032 271 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 271 K C 2.714 179.328 176.600 0.023 0.000 1.048 271 K CA 1.012 57.306 56.287 0.013 0.000 0.927 271 K CB -0.172 32.341 32.500 0.022 0.000 0.712 271 K HN 0.174 nan 8.250 nan 0.000 0.441 272 R N 0.014 120.537 120.500 0.038 0.000 2.091 272 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 272 R C 2.370 178.700 176.300 0.050 0.000 1.136 272 R CA 1.497 57.632 56.100 0.057 0.000 0.959 272 R CB -0.181 30.153 30.300 0.057 0.000 0.856 272 R HN 0.052 nan 8.270 nan 0.000 0.437 273 R N 0.874 121.393 120.500 0.032 0.000 2.081 273 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 273 R C 2.011 178.321 176.300 0.017 0.000 1.131 273 R CA 1.466 57.581 56.100 0.026 0.000 0.960 273 R CB -0.391 29.920 30.300 0.018 0.000 0.856 273 R HN 0.380 nan 8.270 nan 0.000 0.436 274 E N 0.179 120.381 120.200 0.003 0.000 2.077 274 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 274 E C 2.072 178.639 176.600 -0.055 0.000 0.989 274 E CA 1.154 57.541 56.400 -0.021 0.000 0.800 274 E CB -0.061 29.619 29.700 -0.034 0.000 0.746 274 E HN 0.443 nan 8.360 nan 0.000 0.452 275 Q N 0.593 120.366 119.800 -0.045 0.000 2.050 275 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 275 Q C 1.837 177.814 176.000 -0.037 0.000 0.980 275 Q CA 1.332 57.077 55.803 -0.097 0.000 0.840 275 Q CB -0.023 28.757 28.738 0.070 0.000 0.898 275 Q HN 0.233 nan 8.270 nan 0.000 0.424 276 D N -0.037 120.418 120.400 0.092 0.000 2.123 276 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 276 D C 1.944 178.284 176.300 0.067 0.000 0.992 276 D CA 1.054 55.136 54.000 0.136 0.000 0.833 276 D CB -0.161 40.692 40.800 0.089 0.000 0.954 276 D HN 0.063 nan 8.370 nan 0.000 0.455 277 V N 0.897 120.822 119.914 0.019 0.000 2.453 277 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 277 V C 2.314 178.442 176.094 0.058 0.000 1.048 277 V CA 1.289 63.603 62.300 0.023 0.000 1.049 277 V CB -0.312 31.552 31.823 0.069 0.000 0.672 277 V HN 0.166 nan 8.190 nan 0.000 0.457 278 K N -0.881 119.494 120.400 -0.042 0.000 2.032 278 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 278 K C 2.017 178.530 176.600 -0.144 0.000 1.048 278 K CA 2.250 58.442 56.287 -0.157 0.000 0.927 278 K CB -0.310 31.919 32.500 -0.453 0.000 0.712 278 K HN 0.550 nan 8.250 nan 0.000 0.441 279 W N 0.985 122.298 121.300 0.021 0.000 2.436 279 W HA -0.049 4.611 4.660 -0.000 0.000 0.284 279 W C 2.400 178.888 176.519 -0.052 0.000 1.225 279 W CA 0.106 57.447 57.345 -0.007 0.000 1.271 279 W CB -0.075 29.375 29.460 -0.015 0.000 1.114 279 W HN 0.098 nan 8.180 nan 0.000 0.559 280 M N -0.525 119.125 119.600 0.083 0.000 2.067 280 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 280 M C 1.766 177.926 176.300 -0.233 0.000 1.069 280 M CA 2.179 57.395 55.300 -0.140 0.000 1.117 280 M CB -0.558 31.856 32.600 -0.310 0.000 1.334 280 M HN 0.114 nan 8.290 nan 0.000 0.407 281 W N 0.127 121.375 121.300 -0.086 0.000 2.388 281 W HA -0.062 4.598 4.660 0.000 0.000 0.294 281 W C 2.605 178.924 176.519 -0.333 0.000 1.212 281 W CA 1.029 58.231 57.345 -0.239 0.000 1.271 281 W CB -0.468 28.863 29.460 -0.215 0.000 1.126 281 W HN 0.376 nan 8.180 nan 0.000 0.535 282 A N 0.284 123.172 122.820 0.112 0.000 1.902 282 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 282 A C 1.914 179.581 177.584 0.138 0.000 1.181 282 A CA 1.471 53.606 52.037 0.164 0.000 0.623 282 A CB -0.999 18.181 19.000 0.299 0.000 0.818 282 A HN 0.301 nan 8.150 nan 0.000 0.443 283 L N -0.530 120.757 121.223 0.107 0.000 2.046 283 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 283 L C 2.543 179.433 176.870 0.034 0.000 1.077 283 L CA 1.197 56.075 54.840 0.062 0.000 0.747 283 L CB -0.678 41.398 42.059 0.028 0.000 0.896 283 L HN 0.252 nan 8.230 nan 0.000 0.432 284 V N -0.406 119.490 119.914 -0.031 0.000 2.282 284 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 284 V C 2.264 178.437 176.094 0.132 0.000 1.057 284 V CA 2.208 64.511 62.300 0.005 0.000 1.032 284 V CB -0.977 30.835 31.823 -0.019 0.000 0.645 284 V HN 0.525 nan 8.190 nan 0.000 0.447 285 H N -0.666 118.506 119.070 0.170 0.000 2.423 285 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 285 H C 2.464 177.871 175.328 0.132 0.000 1.075 285 H CA 1.048 57.183 56.048 0.145 0.000 1.342 285 H CB 0.144 29.984 29.762 0.130 0.000 1.395 285 H HN 0.438 nan 8.280 nan 0.000 0.530 286 E N 1.861 122.193 120.200 0.220 0.000 2.072 286 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 286 E C 2.003 178.693 176.600 0.149 0.000 0.985 286 E CA 0.703 57.201 56.400 0.163 0.000 0.801 286 E CB 0.144 29.915 29.700 0.118 0.000 0.750 286 E HN 0.407 nan 8.360 nan 0.000 0.452 287 R N 0.995 121.567 120.500 0.119 0.000 2.080 287 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 287 R C 2.522 178.886 176.300 0.108 0.000 1.137 287 R CA 1.059 57.214 56.100 0.092 0.000 0.943 287 R CB -1.367 28.974 30.300 0.068 0.000 0.846 287 R HN 0.318 nan 8.270 nan 0.000 0.431 288 L N 1.042 122.348 121.223 0.139 0.000 1.990 288 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 288 L C 2.415 179.360 176.870 0.124 0.000 1.072 288 L CA 2.109 57.029 54.840 0.133 0.000 0.755 288 L CB -1.022 41.142 42.059 0.176 0.000 0.889 288 L HN 0.351 nan 8.230 nan 0.000 0.432 289 H N -0.376 118.737 119.070 0.072 0.000 2.357 289 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 289 H C 1.987 177.340 175.328 0.040 0.000 1.082 289 H CA 1.663 57.743 56.048 0.053 0.000 1.342 289 H CB 0.390 30.187 29.762 0.059 0.000 1.389 289 H HN 0.473 nan 8.280 nan 0.000 0.511 290 Q N 0.536 120.413 119.800 0.129 0.000 2.378 290 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 290 Q C 2.322 178.329 176.000 0.013 0.000 0.954 290 Q CA 0.366 56.210 55.803 0.068 0.000 0.901 290 Q CB -0.156 28.641 28.738 0.097 0.000 0.981 290 Q HN 0.488 nan 8.270 nan 0.000 0.483 291 R N -0.060 120.448 120.500 0.014 0.000 2.090 291 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 291 R C 2.139 178.420 176.300 -0.032 0.000 1.110 291 R CA 0.604 56.703 56.100 -0.001 0.000 0.973 291 R CB -0.053 30.256 30.300 0.015 0.000 0.869 291 R HN 0.186 nan 8.270 nan 0.000 0.440 292 L N -0.220 120.961 121.223 -0.071 0.000 2.313 292 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 292 L C 1.783 178.574 176.870 -0.132 0.000 1.119 292 L CA 0.567 55.343 54.840 -0.107 0.000 0.809 292 L CB 0.228 42.194 42.059 -0.155 0.000 0.933 292 L HN 0.015 nan 8.230 nan 0.000 0.449 293 V N -1.358 118.468 119.914 -0.148 0.000 3.621 293 V HA 0.146 4.266 4.120 -0.000 0.000 0.263 293 V C 2.087 178.152 176.094 -0.048 0.000 1.272 293 V CA 1.059 63.286 62.300 -0.120 0.000 1.080 293 V CB 0.768 32.496 31.823 -0.158 0.000 0.816 293 V HN 0.436 nan 8.190 nan 0.000 0.451 294 G N -0.786 107.994 108.800 -0.034 0.000 2.459 294 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.213 294 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.213 294 G C 1.005 175.896 174.900 -0.015 0.000 1.155 294 G CA 0.786 45.878 45.100 -0.013 0.000 0.811 294 G HN 0.452 nan 8.290 nan 0.000 0.534 295 S N 1.230 116.918 115.700 -0.020 0.000 2.506 295 S HA 0.386 4.856 4.470 -0.000 0.000 0.291 295 S C 1.788 176.379 174.600 -0.016 0.000 1.230 295 S CA 0.425 58.616 58.200 -0.016 0.000 1.107 295 S CB 0.875 64.064 63.200 -0.018 0.000 0.942 295 S HN 0.563 nan 8.310 nan 0.000 0.502 296 A N 4.080 126.893 122.820 -0.012 0.000 2.139 296 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 296 A C 1.978 179.556 177.584 -0.011 0.000 1.159 296 A CA 1.854 53.885 52.037 -0.010 0.000 0.662 296 A CB -0.622 18.373 19.000 -0.007 0.000 0.796 296 A HN 0.963 nan 8.150 nan 0.000 0.463 297 E N -0.552 119.641 120.200 -0.011 0.000 2.112 297 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 297 E C 1.410 178.002 176.600 -0.014 0.000 0.979 297 E CA 1.596 57.989 56.400 -0.011 0.000 0.814 297 E CB 0.091 29.785 29.700 -0.010 0.000 0.762 297 E HN 0.606 nan 8.360 nan 0.000 0.460 298 V N -2.872 117.030 119.914 -0.019 0.000 3.382 298 V HA 0.331 4.451 4.120 -0.000 0.000 0.296 298 V C 1.812 177.887 176.094 -0.032 0.000 1.529 298 V CA 0.168 62.453 62.300 -0.024 0.000 1.048 298 V CB 0.175 31.983 31.823 -0.026 0.000 0.878 298 V HN 0.076 nan 8.190 nan 0.000 0.442 299 R N 0.768 121.249 120.500 -0.032 0.000 2.091 299 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 299 R C 2.280 178.563 176.300 -0.028 0.000 1.136 299 R CA 2.530 58.607 56.100 -0.038 0.000 0.959 299 R CB -0.189 30.093 30.300 -0.030 0.000 0.856 299 R HN 0.616 nan 8.270 nan 0.000 0.437 300 Q N 0.315 120.104 119.800 -0.019 0.000 2.079 300 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 300 Q C 1.833 177.825 176.000 -0.013 0.000 0.974 300 Q CA 2.173 57.969 55.803 -0.012 0.000 0.840 300 Q CB -0.325 28.408 28.738 -0.008 0.000 0.898 300 Q HN 0.428 nan 8.270 nan 0.000 0.430 301 A N -0.655 122.154 122.820 -0.017 0.000 1.933 301 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 301 A C 2.273 179.844 177.584 -0.021 0.000 1.175 301 A CA 1.960 53.986 52.037 -0.018 0.000 0.628 301 A CB -1.032 17.955 19.000 -0.021 0.000 0.814 301 A HN 0.514 nan 8.150 nan 0.000 0.444 302 T N 0.376 114.912 114.554 -0.029 0.000 2.746 302 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 302 T C 2.219 176.908 174.700 -0.019 0.000 1.039 302 T CA 1.578 63.658 62.100 -0.035 0.000 1.142 302 T CB -0.453 68.374 68.868 -0.067 0.000 0.866 302 T HN 0.597 nan 8.240 nan 0.000 0.444 303 A N 1.651 124.462 122.820 -0.015 0.000 1.933 303 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 303 A C 2.224 179.813 177.584 0.008 0.000 1.175 303 A CA 1.459 53.496 52.037 0.001 0.000 0.628 303 A CB -0.498 18.503 19.000 0.001 0.000 0.814 303 A HN 0.562 nan 8.150 nan 0.000 0.444 304 E N -0.220 119.983 120.200 0.004 0.000 2.110 304 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 304 E C 2.326 178.936 176.600 0.017 0.000 0.988 304 E CA 0.909 57.316 56.400 0.011 0.000 0.804 304 E CB -0.277 29.426 29.700 0.006 0.000 0.745 304 E HN 0.630 nan 8.360 nan 0.000 0.458 305 A N 1.460 124.284 122.820 0.006 0.000 1.873 305 A HA -0.243 4.076 4.320 -0.000 0.000 0.215 305 A C 2.042 179.641 177.584 0.025 0.000 1.186 305 A CA 1.545 53.587 52.037 0.007 0.000 0.616 305 A CB -0.449 18.546 19.000 -0.009 0.000 0.823 305 A HN 0.203 nan 8.150 nan 0.000 0.442 306 E N -0.586 119.628 120.200 0.023 0.000 2.085 306 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 306 E C 2.305 178.925 176.600 0.033 0.000 0.994 306 E CA 1.309 57.728 56.400 0.031 0.000 0.801 306 E CB -0.118 29.603 29.700 0.036 0.000 0.743 306 E HN 0.578 nan 8.360 nan 0.000 0.453 307 R N -0.013 120.506 120.500 0.032 0.000 2.081 307 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 307 R C 2.230 178.556 176.300 0.043 0.000 1.131 307 R CA 1.311 57.431 56.100 0.032 0.000 0.960 307 R CB -0.280 30.037 30.300 0.028 0.000 0.856 307 R HN 0.179 nan 8.270 nan 0.000 0.436 308 A N 0.246 123.105 122.820 0.066 0.000 1.908 308 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 308 A C 2.256 179.891 177.584 0.085 0.000 1.181 308 A CA 1.765 53.867 52.037 0.110 0.000 0.627 308 A CB -0.570 18.561 19.000 0.217 0.000 0.818 308 A HN 0.244 nan 8.150 nan 0.000 0.445 309 V N -0.386 119.570 119.914 0.070 0.000 2.307 309 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 309 V C 3.054 179.166 176.094 0.030 0.000 1.045 309 V CA 1.875 64.207 62.300 0.052 0.000 1.024 309 V CB -1.194 30.654 31.823 0.042 0.000 0.651 309 V HN 0.610 nan 8.190 nan 0.000 0.449 310 A N 0.463 123.299 122.820 0.027 0.000 1.933 310 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 310 A C 2.254 179.845 177.584 0.012 0.000 1.175 310 A CA 1.800 53.848 52.037 0.018 0.000 0.628 310 A CB -0.971 18.040 19.000 0.019 0.000 0.814 310 A HN 0.563 nan 8.150 nan 0.000 0.444 311 G N -1.967 106.840 108.800 0.013 0.000 2.920 311 G HA2 0.341 4.301 3.960 -0.000 0.000 0.208 311 G HA3 0.341 4.301 3.960 -0.000 0.000 0.208 311 G C 1.181 176.075 174.900 -0.010 0.000 1.159 311 G CA 0.536 45.638 45.100 0.003 0.000 0.784 311 G HN 1.632 nan 8.290 nan 0.000 0.535 312 G N 0.108 108.902 108.800 -0.009 0.000 2.153 312 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 312 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 312 G C 0.817 175.677 174.900 -0.067 0.000 0.994 312 G CA 0.767 45.852 45.100 -0.025 0.000 0.698 312 G HN 0.538 nan 8.290 nan 0.000 0.521 313 E N -0.717 119.429 120.200 -0.091 0.000 2.158 313 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 313 E C 0.844 177.143 176.600 -0.501 0.000 0.982 313 E CA 0.750 57.001 56.400 -0.248 0.000 0.823 313 E CB 0.144 29.734 29.700 -0.183 0.000 0.766 313 E HN 0.706 nan 8.360 nan 0.000 0.468 314 H N -1.135 117.934 119.070 -0.001 0.000 2.961 314 H HA 0.181 4.737 4.556 0.000 0.000 0.371 314 H C -0.403 174.924 175.328 -0.002 0.000 1.190 314 H CA -0.748 55.299 56.048 -0.001 0.000 1.138 314 H CB 1.743 31.505 29.762 -0.001 0.000 1.816 314 H HN 0.029 nan 8.280 nan 0.000 0.551 315 S N 1.718 117.492 115.700 0.124 0.000 2.589 315 S HA 0.097 4.566 4.470 -0.000 0.000 0.265 315 S C -1.726 172.906 174.600 0.055 0.000 1.342 315 S CA -0.848 57.390 58.200 0.062 0.000 1.005 315 S CB 1.422 64.649 63.200 0.044 0.000 0.909 315 S HN 0.341 nan 8.310 nan 0.000 0.555 316 P HA -0.105 nan 4.420 nan 0.000 0.216 316 P C 1.617 178.926 177.300 0.014 0.000 1.153 316 P CA 2.068 65.180 63.100 0.020 0.000 0.858 316 P CB -0.280 31.426 31.700 0.009 0.000 0.789 317 A N -0.132 122.695 122.820 0.012 0.000 1.902 317 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 317 A C 2.336 179.921 177.584 0.002 0.000 1.181 317 A CA 2.100 54.140 52.037 0.004 0.000 0.623 317 A CB -1.608 17.394 19.000 0.003 0.000 0.818 317 A HN 0.196 nan 8.150 nan 0.000 0.443 318 A N -0.433 122.395 122.820 0.013 0.000 1.908 318 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 318 A C 2.408 179.974 177.584 -0.031 0.000 1.181 318 A CA 2.024 54.056 52.037 -0.009 0.000 0.627 318 A CB -1.392 17.619 19.000 0.017 0.000 0.818 318 A HN 0.743 nan 8.150 nan 0.000 0.445 319 G N -0.675 108.123 108.800 -0.003 0.000 2.418 319 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 319 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 319 G C 1.723 176.615 174.900 -0.013 0.000 1.158 319 G CA 1.382 46.477 45.100 -0.007 0.000 0.771 319 G HN 0.807 nan 8.290 nan 0.000 0.545 320 A N 0.958 123.773 122.820 -0.008 0.000 1.930 320 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 320 A C 2.084 179.658 177.584 -0.016 0.000 1.175 320 A CA 1.999 54.030 52.037 -0.010 0.000 0.627 320 A CB -0.382 18.612 19.000 -0.010 0.000 0.815 320 A HN 0.260 nan 8.150 nan 0.000 0.443 321 D N 0.274 120.662 120.400 -0.020 0.000 2.104 321 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 321 D C 2.224 178.506 176.300 -0.031 0.000 0.994 321 D CA 1.695 55.680 54.000 -0.025 0.000 0.830 321 D CB -0.407 40.374 40.800 -0.031 0.000 0.959 321 D HN 0.423 nan 8.370 nan 0.000 0.452 322 A N 0.366 123.161 122.820 -0.041 0.000 1.930 322 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 322 A C 2.383 179.949 177.584 -0.030 0.000 1.175 322 A CA 0.825 52.836 52.037 -0.044 0.000 0.627 322 A CB -0.621 18.343 19.000 -0.060 0.000 0.815 322 A HN 0.215 nan 8.150 nan 0.000 0.443 323 I N -0.302 120.254 120.570 -0.024 0.000 2.394 323 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 323 I C 2.921 179.030 176.117 -0.013 0.000 1.136 323 I CA 0.783 62.072 61.300 -0.018 0.000 1.425 323 I CB -0.281 37.711 38.000 -0.013 0.000 1.079 323 I HN 0.350 nan 8.210 nan 0.000 0.425 324 A N 0.609 123.422 122.820 -0.012 0.000 1.892 324 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 324 A C 2.385 179.964 177.584 -0.007 0.000 1.188 324 A CA 2.632 54.665 52.037 -0.007 0.000 0.631 324 A CB -1.186 17.809 19.000 -0.008 0.000 0.822 324 A HN 0.384 nan 8.150 nan 0.000 0.447 325 T N 0.583 115.130 114.554 -0.013 0.000 2.788 325 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 325 T C 1.737 176.430 174.700 -0.011 0.000 1.044 325 T CA 1.522 63.615 62.100 -0.012 0.000 1.139 325 T CB -0.403 68.455 68.868 -0.018 0.000 0.867 325 T HN 0.413 nan 8.240 nan 0.000 0.454 326 L N 0.351 121.565 121.223 -0.014 0.000 2.141 326 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 326 L C 2.342 179.207 176.870 -0.009 0.000 1.094 326 L CA 0.633 55.464 54.840 -0.014 0.000 0.763 326 L CB -0.585 41.461 42.059 -0.020 0.000 0.908 326 L HN 0.225 nan 8.230 nan 0.000 0.437 327 I N 0.433 121.001 120.570 -0.004 0.000 2.353 327 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 327 I C 2.696 178.817 176.117 0.005 0.000 1.119 327 I CA 1.344 62.646 61.300 0.004 0.000 1.417 327 I CB -1.903 36.104 38.000 0.011 0.000 1.078 327 I HN 0.214 nan 8.210 nan 0.000 0.421 328 G N 2.026 110.828 108.800 0.002 0.000 2.599 328 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 328 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 328 G C 1.110 176.011 174.900 0.002 0.000 1.193 328 G CA 0.582 45.683 45.100 0.003 0.000 0.778 328 G HN 0.125 nan 8.290 nan 0.000 0.589 329 L N 0.000 121.222 121.223 -0.001 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 329 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502