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 3fpa_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQSHMTILVV TGTGTGVGKT VVCAALASAA RQAGIDVAVC KPVQTGTARG DATA SEQUENCE DDDLAEVGRL AGVTQLAGLA RYPQPMAPAA AAEHAGMALP ARDQIVRLIA DATA SEQUENCE DLDRPGRLTL VEGAGGLLVE LAEPGVTLRD VAVDVAAAAL VVVTADLGTL DATA SEQUENCE NHTKLTLEAL AAQQVSXAGL VIGSWPDPPG LVAASNRSAL ARIAMVRAAL DATA SEQUENCE PAGAASLDAG DFAAMSAAAF DRNWVAGLVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.769 175.800 -0.051 0.000 0.967 -3 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 -3 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 -2 Q N 2.628 122.371 119.800 -0.095 0.000 2.297 -2 Q HA 0.245 4.585 4.340 -0.001 0.000 0.267 -2 Q C 1.017 176.737 176.000 -0.468 0.000 1.006 -2 Q CA 0.606 56.268 55.803 -0.235 0.000 0.896 -2 Q CB 1.326 30.008 28.738 -0.093 0.000 1.186 -2 Q HN 0.675 nan 8.270 nan 0.000 0.392 -1 S N 1.920 117.226 115.700 -0.657 0.000 2.593 -1 S HA 0.063 4.532 4.470 -0.001 0.000 0.217 -1 S C 0.367 174.509 174.600 -0.763 0.000 0.966 -1 S CA 0.122 57.836 58.200 -0.810 0.000 0.914 -1 S CB 0.210 62.878 63.200 -0.885 0.000 0.776 -1 S HN 0.546 nan 8.310 nan 0.000 0.523 0 H N 0.620 119.605 119.070 -0.142 0.000 2.949 0 H HA 0.434 4.989 4.556 -0.001 0.000 0.356 0 H C -0.054 175.237 175.328 -0.062 0.000 1.212 0 H CA -1.055 54.945 56.048 -0.079 0.000 1.136 0 H CB 1.235 30.954 29.762 -0.071 0.000 1.869 0 H HN 0.283 nan 8.280 nan 0.000 0.556 1 M N 0.062 119.721 119.600 0.099 0.000 2.226 1 M HA 0.329 4.808 4.480 -0.001 0.000 0.324 1 M C -0.436 175.871 176.300 0.012 0.000 1.112 1 M CA 0.184 55.502 55.300 0.031 0.000 1.176 1 M CB 0.211 32.823 32.600 0.020 0.000 1.430 1 M HN 0.238 nan 8.290 nan 0.000 0.462 2 T N 3.388 117.932 114.554 -0.018 0.000 2.767 2 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 2 T C -0.142 174.541 174.700 -0.029 0.000 0.963 2 T CA -0.480 61.602 62.100 -0.031 0.000 1.019 2 T CB 0.181 69.012 68.868 -0.063 0.000 0.923 2 T HN 0.516 nan 8.240 nan 0.000 0.468 3 I N 4.285 124.844 120.570 -0.019 0.000 2.339 3 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 3 I C -0.381 175.733 176.117 -0.004 0.000 0.994 3 I CA -0.698 60.595 61.300 -0.012 0.000 1.191 3 I CB 1.077 39.072 38.000 -0.008 0.000 1.343 3 I HN 0.306 nan 8.210 nan 0.000 0.458 4 L N 6.681 127.905 121.223 0.000 0.000 2.313 4 L HA 0.505 4.844 4.340 -0.001 0.000 0.283 4 L C -0.402 176.486 176.870 0.031 0.000 1.013 4 L CA -0.931 53.924 54.840 0.024 0.000 0.816 4 L CB 2.185 44.265 42.059 0.035 0.000 1.236 4 L HN 0.313 nan 8.230 nan 0.000 0.419 5 V N 4.580 124.517 119.914 0.038 0.000 2.406 5 V HA 0.198 4.318 4.120 -0.001 0.000 0.272 5 V C 0.055 176.181 176.094 0.052 0.000 1.043 5 V CA -0.300 62.023 62.300 0.037 0.000 0.915 5 V CB 1.859 33.701 31.823 0.031 0.000 0.988 5 V HN 0.412 nan 8.190 nan 0.000 0.466 6 V N 5.970 125.917 119.914 0.055 0.000 2.304 6 V HA 0.339 4.459 4.120 -0.001 0.000 0.269 6 V C 0.459 176.588 176.094 0.057 0.000 1.036 6 V CA 0.007 62.348 62.300 0.069 0.000 0.840 6 V CB 1.213 33.084 31.823 0.080 0.000 1.036 6 V HN 0.952 nan 8.190 nan 0.000 0.466 7 T N 3.391 117.978 114.554 0.054 0.000 2.876 7 T HA 0.890 5.240 4.350 -0.001 0.000 0.277 7 T C 0.123 174.849 174.700 0.043 0.000 0.997 7 T CA 0.197 62.322 62.100 0.042 0.000 0.966 7 T CB 1.804 70.692 68.868 0.033 0.000 1.312 7 T HN 0.879 nan 8.240 nan 0.000 0.598 8 G N -0.513 108.305 108.800 0.030 0.000 2.660 8 G HA2 0.436 4.396 3.960 -0.001 0.000 0.290 8 G HA3 0.436 4.396 3.960 -0.001 0.000 0.290 8 G C 0.588 175.495 174.900 0.011 0.000 1.432 8 G CA 0.189 45.306 45.100 0.028 0.000 0.807 8 G HN 0.756 nan 8.290 nan 0.000 0.485 9 T N -2.518 112.043 114.554 0.011 0.000 3.118 9 T HA 0.464 4.813 4.350 -0.001 0.000 0.260 9 T C 1.167 175.810 174.700 -0.095 0.000 1.139 9 T CA 1.302 63.392 62.100 -0.017 0.000 1.085 9 T CB -0.029 68.865 68.868 0.043 0.000 0.934 9 T HN 1.760 nan 8.240 nan 0.000 0.518 10 G N -0.285 108.483 108.800 -0.054 0.000 2.364 10 G HA2 0.427 4.386 3.960 -0.001 0.000 0.286 10 G HA3 0.427 4.386 3.960 -0.001 0.000 0.286 10 G C -1.336 173.550 174.900 -0.024 0.000 1.241 10 G CA -0.304 44.756 45.100 -0.066 0.000 0.887 10 G HN 0.174 nan 8.290 nan 0.000 0.484 11 T N -0.702 113.839 114.554 -0.022 0.000 2.907 11 T HA 0.535 4.884 4.350 -0.001 0.000 0.284 11 T C 1.256 175.959 174.700 0.005 0.000 1.004 11 T CA 1.577 63.676 62.100 -0.002 0.000 1.063 11 T CB 0.546 69.413 68.868 -0.002 0.000 0.992 11 T HN 2.471 nan 8.240 nan 0.000 0.483 12 G N 2.038 110.848 108.800 0.017 0.000 2.141 12 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 12 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 12 G C 0.724 175.644 174.900 0.032 0.000 0.982 12 G CA 0.555 45.669 45.100 0.023 0.000 0.662 12 G HN 1.532 nan 8.290 nan 0.000 0.527 13 V N -2.688 117.248 119.914 0.036 0.000 3.647 13 V HA 0.640 4.759 4.120 -0.001 0.000 0.279 13 V C 1.736 177.866 176.094 0.061 0.000 1.314 13 V CA 1.249 63.578 62.300 0.048 0.000 1.125 13 V CB 0.136 31.986 31.823 0.044 0.000 0.907 13 V HN 2.186 nan 8.190 nan 0.000 0.434 14 G N 0.689 109.527 108.800 0.063 0.000 2.138 14 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.193 14 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.193 14 G C 0.643 175.598 174.900 0.092 0.000 0.998 14 G CA 0.370 45.519 45.100 0.081 0.000 0.668 14 G HN 0.454 nan 8.290 nan 0.000 0.516 15 K N -0.390 120.056 120.400 0.078 0.000 2.044 15 K HA -0.130 4.189 4.320 -0.001 0.000 0.210 15 K C 2.542 179.198 176.600 0.094 0.000 1.049 15 K CA 2.023 58.359 56.287 0.082 0.000 0.927 15 K CB -0.299 32.238 32.500 0.062 0.000 0.713 15 K HN 0.379 nan 8.250 nan 0.000 0.443 16 T N 0.923 115.525 114.554 0.081 0.000 2.737 16 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 16 T C 1.879 176.646 174.700 0.110 0.000 1.038 16 T CA 1.039 63.184 62.100 0.076 0.000 1.144 16 T CB -0.160 68.737 68.868 0.048 0.000 0.866 16 T HN 0.030 nan 8.240 nan 0.000 0.434 17 V N 1.271 121.267 119.914 0.135 0.000 2.626 17 V HA -0.098 4.022 4.120 -0.001 0.000 0.252 17 V C 2.372 178.650 176.094 0.307 0.000 1.067 17 V CA 1.285 63.722 62.300 0.228 0.000 1.081 17 V CB -0.342 31.616 31.823 0.226 0.000 0.686 17 V HN 0.319 nan 8.190 nan 0.000 0.468 18 V N -1.002 119.048 119.914 0.226 0.000 2.379 18 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 18 V C 2.577 178.822 176.094 0.253 0.000 1.044 18 V CA 2.106 64.558 62.300 0.255 0.000 1.036 18 V CB -0.637 31.313 31.823 0.211 0.000 0.664 18 V HN 0.696 nan 8.190 nan 0.000 0.453 19 C N 0.325 119.734 119.300 0.181 0.000 2.393 19 C HA -0.189 4.270 4.460 -0.001 0.000 0.276 19 C C 3.119 178.200 174.990 0.152 0.000 1.215 19 C CA 1.051 60.149 59.018 0.133 0.000 1.743 19 C CB -1.387 26.408 27.740 0.093 0.000 2.044 19 C HN 0.635 nan 8.230 nan 0.000 0.464 20 A N 0.453 123.394 122.820 0.200 0.000 1.892 20 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 20 A C 2.351 180.217 177.584 0.470 0.000 1.188 20 A CA 2.547 54.748 52.037 0.274 0.000 0.631 20 A CB -1.009 18.109 19.000 0.197 0.000 0.822 20 A HN 0.646 nan 8.150 nan 0.000 0.447 21 A N -1.092 122.016 122.820 0.481 0.000 1.930 21 A HA 0.072 4.391 4.320 -0.001 0.000 0.217 21 A C 2.120 179.821 177.584 0.195 0.000 1.175 21 A CA 1.649 53.835 52.037 0.248 0.000 0.627 21 A CB -0.497 18.609 19.000 0.178 0.000 0.815 21 A HN 0.635 nan 8.150 nan 0.000 0.443 22 L N -0.286 120.996 121.223 0.098 0.000 2.072 22 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 22 L C 2.667 179.440 176.870 -0.162 0.000 1.079 22 L CA 1.968 56.634 54.840 -0.289 0.000 0.752 22 L CB -0.959 40.931 42.059 -0.282 0.000 0.906 22 L HN 0.331 nan 8.230 nan 0.000 0.436 23 A N -1.371 121.433 122.820 -0.027 0.000 1.892 23 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 23 A C 2.549 180.138 177.584 0.008 0.000 1.188 23 A CA 2.315 54.348 52.037 -0.007 0.000 0.631 23 A CB -1.269 17.755 19.000 0.040 0.000 0.822 23 A HN 0.539 nan 8.150 nan 0.000 0.447 24 S N -0.757 114.986 115.700 0.072 0.000 2.345 24 S HA -0.013 4.457 4.470 -0.001 0.000 0.220 24 S C 2.226 176.840 174.600 0.024 0.000 1.031 24 S CA 1.561 59.812 58.200 0.085 0.000 0.996 24 S CB -0.534 62.772 63.200 0.178 0.000 0.882 24 S HN 0.880 nan 8.310 nan 0.000 0.445 25 A N 1.107 123.921 122.820 -0.010 0.000 1.940 25 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 25 A C 2.368 179.907 177.584 -0.076 0.000 1.176 25 A CA 1.958 53.977 52.037 -0.030 0.000 0.631 25 A CB -1.168 17.804 19.000 -0.047 0.000 0.814 25 A HN 0.723 nan 8.150 nan 0.000 0.446 26 A N -0.376 122.369 122.820 -0.125 0.000 1.898 26 A HA -0.058 4.262 4.320 -0.001 0.000 0.214 26 A C 2.197 179.738 177.584 -0.071 0.000 1.183 26 A CA 1.060 53.020 52.037 -0.127 0.000 0.622 26 A CB -0.403 18.497 19.000 -0.167 0.000 0.824 26 A HN 0.507 nan 8.150 nan 0.000 0.444 27 R N -0.199 120.276 120.500 -0.042 0.000 2.127 27 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 27 R C 2.026 178.318 176.300 -0.012 0.000 1.134 27 R CA 1.602 57.690 56.100 -0.019 0.000 0.975 27 R CB -0.332 29.968 30.300 0.001 0.000 0.865 27 R HN 0.675 nan 8.270 nan 0.000 0.447 28 Q N -0.328 119.467 119.800 -0.008 0.000 2.435 28 Q HA 0.066 4.406 4.340 -0.001 0.000 0.207 28 Q C 1.365 177.360 176.000 -0.008 0.000 0.956 28 Q CA 0.787 56.590 55.803 -0.000 0.000 0.917 28 Q CB 0.419 29.165 28.738 0.012 0.000 0.997 28 Q HN 0.285 nan 8.270 nan 0.000 0.497 29 A N -0.159 122.647 122.820 -0.023 0.000 2.345 29 A HA 0.404 4.724 4.320 -0.001 0.000 0.225 29 A C 1.342 178.908 177.584 -0.029 0.000 1.243 29 A CA 0.558 52.578 52.037 -0.028 0.000 0.875 29 A CB -0.056 18.917 19.000 -0.045 0.000 0.929 29 A HN 0.380 nan 8.150 nan 0.000 0.502 30 G N -0.676 108.109 108.800 -0.025 0.000 2.157 30 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 30 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 30 G C 0.062 174.945 174.900 -0.028 0.000 0.979 30 G CA 0.230 45.316 45.100 -0.022 0.000 0.650 30 G HN 0.476 nan 8.290 nan 0.000 0.529 31 I N 1.355 121.900 120.570 -0.041 0.000 2.342 31 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 31 I C 0.389 176.483 176.117 -0.038 0.000 1.010 31 I CA -0.695 60.576 61.300 -0.048 0.000 1.308 31 I CB 1.126 39.078 38.000 -0.079 0.000 1.400 31 I HN 0.107 nan 8.210 nan 0.000 0.488 32 D N 5.951 126.335 120.400 -0.028 0.000 2.390 32 D HA 0.273 4.912 4.640 -0.001 0.000 0.249 32 D C -0.892 175.392 176.300 -0.027 0.000 1.144 32 D CA 0.171 54.158 54.000 -0.020 0.000 0.880 32 D CB 0.985 41.778 40.800 -0.011 0.000 1.182 32 D HN 0.123 nan 8.370 nan 0.000 0.451 33 V N 2.793 122.694 119.914 -0.022 0.000 2.540 33 V HA 0.735 4.854 4.120 -0.001 0.000 0.302 33 V C 0.093 176.180 176.094 -0.013 0.000 1.035 33 V CA -0.963 61.322 62.300 -0.024 0.000 0.873 33 V CB 1.305 33.111 31.823 -0.028 0.000 0.992 33 V HN 0.760 nan 8.190 nan 0.000 0.428 34 A N 4.325 127.137 122.820 -0.012 0.000 2.337 34 A HA 0.921 5.240 4.320 -0.001 0.000 0.329 34 A C -0.867 176.715 177.584 -0.003 0.000 1.146 34 A CA -0.590 51.444 52.037 -0.006 0.000 0.800 34 A CB 1.680 20.678 19.000 -0.004 0.000 1.220 34 A HN 0.692 nan 8.150 nan 0.000 0.472 35 V N 0.965 120.880 119.914 0.002 0.000 2.540 35 V HA 0.529 4.649 4.120 -0.001 0.000 0.302 35 V C -0.456 175.642 176.094 0.006 0.000 1.035 35 V CA -0.591 61.713 62.300 0.007 0.000 0.873 35 V CB 1.315 33.146 31.823 0.013 0.000 0.992 35 V HN 1.074 nan 8.190 nan 0.000 0.428 36 C N 5.131 124.436 119.300 0.008 0.000 2.498 36 C HA 0.827 5.287 4.460 -0.001 0.000 0.316 36 C C -0.346 174.650 174.990 0.010 0.000 1.209 36 C CA -0.727 58.295 59.018 0.006 0.000 1.518 36 C CB 1.202 28.945 27.740 0.005 0.000 2.147 36 C HN 0.973 nan 8.230 nan 0.000 0.483 37 K N 6.602 127.006 120.400 0.007 0.000 2.687 37 K HA 0.438 4.757 4.320 -0.001 0.000 0.197 37 K C -1.839 174.766 176.600 0.007 0.000 1.049 37 K CA -1.232 55.061 56.287 0.010 0.000 1.030 37 K CB 1.053 33.558 32.500 0.009 0.000 1.261 37 K HN 0.472 nan 8.250 nan 0.000 0.565 38 P HA -0.106 nan 4.420 nan 0.000 0.218 38 P C -0.273 177.039 177.300 0.020 0.000 1.149 38 P CA 0.578 63.685 63.100 0.012 0.000 0.817 38 P CB 0.286 31.997 31.700 0.019 0.000 0.785 39 V N 0.490 120.427 119.914 0.039 0.000 2.447 39 V HA 0.339 4.458 4.120 -0.001 0.000 0.292 39 V C -0.488 175.647 176.094 0.068 0.000 1.021 39 V CA -0.593 61.752 62.300 0.075 0.000 0.850 39 V CB 1.575 33.480 31.823 0.136 0.000 1.005 39 V HN -0.109 nan 8.190 nan 0.000 0.426 40 Q N 3.713 123.537 119.800 0.040 0.000 2.348 40 Q HA 0.677 5.017 4.340 -0.001 0.000 0.265 40 Q C -0.058 175.993 176.000 0.086 0.000 0.998 40 Q CA -0.202 55.624 55.803 0.039 0.000 0.831 40 Q CB 1.839 30.574 28.738 -0.005 0.000 1.251 40 Q HN 0.969 nan 8.270 nan 0.000 0.456 41 T N -0.110 114.515 114.554 0.118 0.000 2.919 41 T HA 0.733 5.082 4.350 -0.001 0.000 0.282 41 T C 0.753 175.501 174.700 0.080 0.000 1.020 41 T CA -0.258 61.934 62.100 0.152 0.000 0.994 41 T CB 1.303 70.263 68.868 0.153 0.000 1.180 41 T HN 1.203 nan 8.240 nan 0.000 0.566 42 G N 0.325 109.170 108.800 0.074 0.000 2.179 42 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 42 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 42 G C 0.849 175.768 174.900 0.032 0.000 1.010 42 G CA 1.277 46.402 45.100 0.040 0.000 0.736 42 G HN 1.616 nan 8.290 nan 0.000 0.513 43 T N -3.263 111.313 114.554 0.037 0.000 2.962 43 T HA 0.321 4.670 4.350 -0.001 0.000 0.270 43 T C 2.356 177.067 174.700 0.018 0.000 1.088 43 T CA 1.550 63.661 62.100 0.019 0.000 1.127 43 T CB -0.078 68.792 68.868 0.004 0.000 0.883 43 T HN 1.378 nan 8.240 nan 0.000 0.493 44 A N 0.804 123.641 122.820 0.029 0.000 2.206 44 A HA 0.254 4.573 4.320 -0.001 0.000 0.211 44 A C 2.281 179.875 177.584 0.018 0.000 1.158 44 A CA 0.254 52.306 52.037 0.026 0.000 0.761 44 A CB -0.461 18.562 19.000 0.040 0.000 0.801 44 A HN 0.414 nan 8.150 nan 0.000 0.473 45 R N -1.331 119.177 120.500 0.014 0.000 2.362 45 R HA 0.199 4.538 4.340 -0.001 0.000 0.227 45 R C 1.096 177.400 176.300 0.007 0.000 0.905 45 R CA 0.713 56.818 56.100 0.009 0.000 1.067 45 R CB 0.109 30.413 30.300 0.006 0.000 1.078 45 R HN 0.649 nan 8.270 nan 0.000 0.516 46 G N 1.328 110.132 108.800 0.007 0.000 2.176 46 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 46 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 46 G C -0.446 174.455 174.900 0.002 0.000 0.979 46 G CA 0.058 45.160 45.100 0.003 0.000 0.641 46 G HN 0.320 nan 8.290 nan 0.000 0.530 47 D N 1.299 121.703 120.400 0.006 0.000 2.401 47 D HA 0.467 5.106 4.640 -0.001 0.000 0.254 47 D C -0.172 176.130 176.300 0.003 0.000 1.192 47 D CA 0.748 54.752 54.000 0.007 0.000 0.885 47 D CB 1.138 41.946 40.800 0.013 0.000 1.147 47 D HN 0.231 nan 8.370 nan 0.000 0.478 48 D N 2.125 122.525 120.400 -0.001 0.000 2.318 48 D HA 0.074 4.713 4.640 -0.001 0.000 0.233 48 D C -0.210 176.086 176.300 -0.005 0.000 1.348 48 D CA -0.433 53.565 54.000 -0.005 0.000 0.983 48 D CB 0.851 41.645 40.800 -0.010 0.000 1.416 48 D HN -0.030 nan 8.370 nan 0.000 0.558 49 D N 2.360 122.760 120.400 0.000 0.000 2.183 49 D HA -0.071 4.569 4.640 -0.001 0.000 0.203 49 D C 2.011 178.310 176.300 -0.002 0.000 0.969 49 D CA 0.227 54.229 54.000 0.003 0.000 0.842 49 D CB 0.505 41.314 40.800 0.014 0.000 0.957 49 D HN 0.315 nan 8.370 nan 0.000 0.484 50 L N 1.184 122.405 121.223 -0.004 0.000 2.012 50 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 50 L C 2.362 179.223 176.870 -0.014 0.000 1.073 50 L CA 1.423 56.259 54.840 -0.006 0.000 0.748 50 L CB -1.287 40.767 42.059 -0.008 0.000 0.891 50 L HN -0.041 nan 8.230 nan 0.000 0.431 51 A N -1.054 121.756 122.820 -0.017 0.000 1.902 51 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 51 A C 2.315 179.878 177.584 -0.034 0.000 1.181 51 A CA 1.757 53.781 52.037 -0.023 0.000 0.623 51 A CB -0.628 18.360 19.000 -0.021 0.000 0.818 51 A HN 0.524 nan 8.150 nan 0.000 0.443 52 E N -0.230 119.949 120.200 -0.036 0.000 2.070 52 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 52 E C 1.828 178.379 176.600 -0.081 0.000 1.004 52 E CA 1.759 58.125 56.400 -0.057 0.000 0.805 52 E CB -0.186 29.488 29.700 -0.043 0.000 0.744 52 E HN 0.321 nan 8.360 nan 0.000 0.451 53 V N 0.455 120.340 119.914 -0.049 0.000 2.358 53 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 53 V C 2.372 178.439 176.094 -0.045 0.000 1.047 53 V CA 1.852 64.127 62.300 -0.041 0.000 1.035 53 V CB -0.929 30.895 31.823 0.002 0.000 0.658 53 V HN 0.533 nan 8.190 nan 0.000 0.452 54 G N -0.513 108.267 108.800 -0.034 0.000 2.418 54 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 54 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 54 G C 1.755 176.628 174.900 -0.045 0.000 1.158 54 G CA 0.661 45.744 45.100 -0.028 0.000 0.771 54 G HN 0.380 nan 8.290 nan 0.000 0.545 55 R N -0.533 119.928 120.500 -0.066 0.000 2.091 55 R HA 0.013 4.352 4.340 -0.001 0.000 0.238 55 R C 2.579 178.800 176.300 -0.132 0.000 1.136 55 R CA 1.218 57.268 56.100 -0.085 0.000 0.959 55 R CB -0.319 29.925 30.300 -0.093 0.000 0.856 55 R HN 0.366 nan 8.270 nan 0.000 0.437 56 L N -1.426 119.666 121.223 -0.219 0.000 2.168 56 L HA 0.059 4.398 4.340 -0.001 0.000 0.203 56 L C 2.193 178.948 176.870 -0.191 0.000 1.078 56 L CA 0.857 55.434 54.840 -0.438 0.000 0.780 56 L CB -0.066 41.427 42.059 -0.944 0.000 0.939 56 L HN 0.153 nan 8.230 nan 0.000 0.451 57 A N -1.193 121.601 122.820 -0.043 0.000 2.252 57 A HA 0.383 4.703 4.320 -0.001 0.000 0.213 57 A C 1.638 179.257 177.584 0.058 0.000 1.188 57 A CA 0.639 52.740 52.037 0.106 0.000 0.863 57 A CB 0.113 19.199 19.000 0.143 0.000 0.893 57 A HN 0.449 nan 8.150 nan 0.000 0.495 58 G N -0.836 107.974 108.800 0.016 0.000 2.159 58 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.256 58 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.256 58 G C 0.292 175.199 174.900 0.012 0.000 0.977 58 G CA 0.196 45.303 45.100 0.013 0.000 0.652 58 G HN 0.784 nan 8.290 nan 0.000 0.531 59 V N 0.220 120.142 119.914 0.013 0.000 2.763 59 V HA 0.443 4.562 4.120 -0.001 0.000 0.306 59 V C 1.464 177.559 176.094 0.002 0.000 1.059 59 V CA 1.602 63.908 62.300 0.010 0.000 1.138 59 V CB 1.457 33.288 31.823 0.014 0.000 0.940 59 V HN 0.398 nan 8.190 nan 0.000 0.489 60 T N 2.244 116.799 114.554 0.001 0.000 2.980 60 T HA 0.110 4.459 4.350 -0.001 0.000 0.252 60 T C 0.780 175.479 174.700 -0.002 0.000 0.962 60 T CA -0.021 62.078 62.100 -0.002 0.000 0.932 60 T CB 0.158 69.025 68.868 -0.001 0.000 1.188 60 T HN 0.727 nan 8.240 nan 0.000 0.500 61 Q N 2.000 121.799 119.800 -0.001 0.000 2.613 61 Q HA 0.385 4.724 4.340 -0.001 0.000 0.228 61 Q C -1.122 174.877 176.000 -0.002 0.000 1.318 61 Q CA 0.291 56.093 55.803 -0.002 0.000 0.907 61 Q CB -0.062 28.675 28.738 -0.001 0.000 1.593 61 Q HN 0.428 nan 8.270 nan 0.000 0.559 62 L N 1.414 122.635 121.223 -0.003 0.000 2.349 62 L HA 0.730 5.070 4.340 -0.001 0.000 0.278 62 L C -0.514 176.353 176.870 -0.006 0.000 0.996 62 L CA -0.875 53.963 54.840 -0.004 0.000 0.825 62 L CB 1.696 43.752 42.059 -0.006 0.000 1.243 62 L HN 0.362 nan 8.230 nan 0.000 0.412 63 A N 2.509 125.327 122.820 -0.005 0.000 2.291 63 A HA 0.849 5.168 4.320 -0.001 0.000 0.311 63 A C 0.011 177.590 177.584 -0.009 0.000 1.224 63 A CA -0.281 51.752 52.037 -0.007 0.000 0.821 63 A CB 1.187 20.185 19.000 -0.005 0.000 1.172 63 A HN 0.734 nan 8.150 nan 0.000 0.494 64 G N 0.122 108.913 108.800 -0.015 0.000 2.735 64 G HA2 0.626 4.585 3.960 -0.001 0.000 0.301 64 G HA3 0.626 4.585 3.960 -0.001 0.000 0.301 64 G C -0.024 174.859 174.900 -0.028 0.000 1.279 64 G CA -0.331 44.755 45.100 -0.022 0.000 1.019 64 G HN 0.744 nan 8.290 nan 0.000 0.497 65 L N -1.380 119.819 121.223 -0.041 0.000 2.884 65 L HA 0.544 4.883 4.340 -0.001 0.000 0.155 65 L C 0.801 177.617 176.870 -0.090 0.000 1.296 65 L CA 0.084 54.897 54.840 -0.046 0.000 0.946 65 L CB 0.003 42.048 42.059 -0.024 0.000 1.862 65 L HN 0.619 nan 8.230 nan 0.000 0.529 66 A N 1.529 124.279 122.820 -0.117 0.000 2.301 66 A HA 0.679 4.999 4.320 -0.001 0.000 0.312 66 A C -0.817 176.539 177.584 -0.380 0.000 1.182 66 A CA -0.346 51.523 52.037 -0.281 0.000 0.826 66 A CB 0.514 19.380 19.000 -0.223 0.000 1.134 66 A HN 0.390 nan 8.150 nan 0.000 0.501 67 R N 2.018 122.189 120.500 -0.548 0.000 2.502 67 R HA 0.449 4.788 4.340 -0.001 0.000 0.300 67 R C -1.996 173.983 176.300 -0.536 0.000 0.984 67 R CA -0.338 55.525 56.100 -0.395 0.000 0.882 67 R CB 1.398 31.586 30.300 -0.187 0.000 1.180 67 R HN 0.704 nan 8.270 nan 0.000 0.444 68 Y N 1.977 122.286 120.300 0.015 0.000 2.393 68 Y HA 0.324 4.873 4.550 -0.002 0.000 0.341 68 Y C -1.645 174.269 175.900 0.023 0.000 0.988 68 Y CA -2.669 55.444 58.100 0.023 0.000 1.078 68 Y CB 1.573 40.048 38.460 0.026 0.000 1.203 68 Y HN 0.351 nan 8.280 nan 0.000 0.453 69 P HA -0.120 nan 4.420 nan 0.000 0.216 69 P C -0.003 177.351 177.300 0.089 0.000 1.153 69 P CA 1.097 64.263 63.100 0.109 0.000 0.848 69 P CB 0.363 32.130 31.700 0.111 0.000 0.787 70 Q N 0.646 120.503 119.800 0.094 0.000 2.332 70 Q HA 0.145 4.485 4.340 -0.001 0.000 0.263 70 Q C -2.049 173.956 176.000 0.008 0.000 0.979 70 Q CA -2.096 53.710 55.803 0.005 0.000 0.885 70 Q CB -0.098 28.579 28.738 -0.102 0.000 1.218 70 Q HN 0.108 nan 8.270 nan 0.000 0.405 71 P HA 0.016 nan 4.420 nan 0.000 0.226 71 P C -1.031 176.257 177.300 -0.020 0.000 1.783 71 P CA 0.457 63.554 63.100 -0.005 0.000 0.980 71 P CB -0.456 31.238 31.700 -0.009 0.000 1.967 72 M N -1.322 118.266 119.600 -0.020 0.000 2.791 72 M HA 0.783 5.262 4.480 -0.001 0.000 0.286 72 M C -0.363 175.921 176.300 -0.026 0.000 1.238 72 M CA -1.602 53.678 55.300 -0.033 0.000 0.762 72 M CB 1.038 33.603 32.600 -0.059 0.000 1.758 72 M HN -0.168 nan 8.290 nan 0.000 0.447 73 A N 0.700 123.498 122.820 -0.036 0.000 2.520 73 A HA 0.314 4.633 4.320 -0.001 0.000 0.235 73 A C -1.896 175.647 177.584 -0.068 0.000 1.065 73 A CA -0.783 51.232 52.037 -0.037 0.000 0.764 73 A CB -0.934 18.042 19.000 -0.039 0.000 1.002 73 A HN 0.693 nan 8.150 nan 0.000 0.502 74 P HA -0.289 nan 4.420 nan 0.000 0.217 74 P C 1.698 178.826 177.300 -0.287 0.000 1.162 74 P CA 2.848 65.860 63.100 -0.146 0.000 0.901 74 P CB 0.065 31.743 31.700 -0.037 0.000 0.793 75 A N -0.727 121.993 122.820 -0.167 0.000 1.933 75 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 75 A C 2.292 179.784 177.584 -0.155 0.000 1.175 75 A CA 2.226 54.170 52.037 -0.154 0.000 0.628 75 A CB -1.495 17.456 19.000 -0.081 0.000 0.814 75 A HN 0.232 nan 8.150 nan 0.000 0.444 76 A N -0.475 122.272 122.820 -0.122 0.000 1.903 76 A HA 0.354 4.674 4.320 -0.001 0.000 0.213 76 A C 2.465 179.997 177.584 -0.087 0.000 1.185 76 A CA 1.506 53.495 52.037 -0.081 0.000 0.628 76 A CB -0.929 18.038 19.000 -0.055 0.000 0.830 76 A HN 0.995 nan 8.150 nan 0.000 0.446 77 A N 0.132 122.868 122.820 -0.141 0.000 1.940 77 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 77 A C 2.437 179.905 177.584 -0.194 0.000 1.176 77 A CA 2.146 54.115 52.037 -0.113 0.000 0.631 77 A CB -0.881 18.080 19.000 -0.065 0.000 0.814 77 A HN 0.947 nan 8.150 nan 0.000 0.446 78 A N -0.467 122.042 122.820 -0.518 0.000 1.841 78 A HA -0.139 4.181 4.320 -0.001 0.000 0.214 78 A C 1.942 179.458 177.584 -0.114 0.000 1.195 78 A CA 1.482 53.229 52.037 -0.484 0.000 0.611 78 A CB -0.626 18.002 19.000 -0.619 0.000 0.835 78 A HN 0.567 nan 8.150 nan 0.000 0.443 79 E N -1.268 118.876 120.200 -0.093 0.000 2.114 79 E HA -0.312 4.037 4.350 -0.001 0.000 0.199 79 E C 1.922 178.533 176.600 0.019 0.000 1.008 79 E CA 1.809 58.194 56.400 -0.024 0.000 0.810 79 E CB -0.303 29.386 29.700 -0.018 0.000 0.739 79 E HN 0.825 nan 8.360 nan 0.000 0.456 80 H N -0.322 118.723 119.070 -0.041 0.000 2.421 80 H HA -0.036 4.519 4.556 -0.001 0.000 0.298 80 H C 1.496 176.830 175.328 0.011 0.000 1.087 80 H CA 1.669 57.709 56.048 -0.013 0.000 1.330 80 H CB 0.072 29.828 29.762 -0.010 0.000 1.388 80 H HN 0.138 nan 8.280 nan 0.000 0.526 81 A N -0.830 122.033 122.820 0.071 0.000 2.275 81 A HA 0.333 4.653 4.320 -0.001 0.000 0.212 81 A C 1.812 179.412 177.584 0.026 0.000 1.201 81 A CA 0.642 52.717 52.037 0.063 0.000 0.843 81 A CB -0.662 18.443 19.000 0.175 0.000 0.873 81 A HN 0.661 nan 8.150 nan 0.000 0.492 82 G N -0.798 108.001 108.800 -0.001 0.000 2.179 82 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.257 82 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.257 82 G C 0.182 175.104 174.900 0.037 0.000 1.010 82 G CA 0.961 46.062 45.100 0.002 0.000 0.736 82 G HN 0.465 nan 8.290 nan 0.000 0.513 83 M N -0.407 119.239 119.600 0.077 0.000 2.679 83 M HA 0.725 5.205 4.480 -0.001 0.000 0.287 83 M C 0.628 176.988 176.300 0.100 0.000 1.202 83 M CA -0.112 55.267 55.300 0.132 0.000 0.911 83 M CB 1.673 34.446 32.600 0.288 0.000 1.556 83 M HN 0.427 nan 8.290 nan 0.000 0.511 84 A N 0.606 123.505 122.820 0.132 0.000 2.313 84 A HA 0.823 5.142 4.320 -0.001 0.000 0.323 84 A C -0.891 176.785 177.584 0.153 0.000 1.133 84 A CA -0.789 51.301 52.037 0.088 0.000 0.847 84 A CB 0.821 19.858 19.000 0.062 0.000 1.308 84 A HN 0.776 nan 8.150 nan 0.000 0.475 85 L N 1.745 123.017 121.223 0.082 0.000 2.436 85 L HA 0.338 4.677 4.340 -0.001 0.000 0.265 85 L C -1.580 175.361 176.870 0.119 0.000 1.168 85 L CA -1.562 53.351 54.840 0.122 0.000 0.815 85 L CB 0.752 42.832 42.059 0.035 0.000 1.109 85 L HN 0.579 nan 8.230 nan 0.000 0.462 86 P HA 0.203 nan 4.420 nan 0.000 0.274 86 P C -1.035 176.295 177.300 0.050 0.000 1.256 86 P CA -0.531 62.614 63.100 0.075 0.000 0.795 86 P CB 0.747 32.485 31.700 0.064 0.000 1.038 87 A N 0.736 123.576 122.820 0.033 0.000 2.286 87 A HA 0.249 4.569 4.320 -0.001 0.000 0.286 87 A C 1.729 179.324 177.584 0.020 0.000 1.097 87 A CA -0.495 51.556 52.037 0.023 0.000 0.821 87 A CB 0.018 19.028 19.000 0.017 0.000 1.076 87 A HN 0.618 nan 8.150 nan 0.000 0.490 88 R N -0.162 120.347 120.500 0.015 0.000 2.119 88 R HA -0.193 4.147 4.340 -0.001 0.000 0.246 88 R C 0.929 177.234 176.300 0.008 0.000 1.146 88 R CA 2.429 58.536 56.100 0.012 0.000 0.962 88 R CB -0.154 30.151 30.300 0.008 0.000 0.863 88 R HN 0.871 nan 8.270 nan 0.000 0.442 89 D N -0.266 120.138 120.400 0.007 0.000 2.149 89 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 89 D C 1.906 178.207 176.300 0.003 0.000 0.972 89 D CA 1.018 55.019 54.000 0.003 0.000 0.835 89 D CB -0.061 40.740 40.800 0.002 0.000 0.966 89 D HN 0.429 nan 8.370 nan 0.000 0.476 90 Q N 0.271 120.075 119.800 0.006 0.000 2.135 90 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 90 Q C 2.419 178.422 176.000 0.005 0.000 0.981 90 Q CA 0.797 56.603 55.803 0.006 0.000 0.856 90 Q CB 0.097 28.841 28.738 0.010 0.000 0.902 90 Q HN 0.364 nan 8.270 nan 0.000 0.425 91 I N -0.418 120.157 120.570 0.009 0.000 2.233 91 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 91 I C 2.157 178.276 176.117 0.003 0.000 1.093 91 I CA 0.758 62.063 61.300 0.009 0.000 1.380 91 I CB -0.249 37.760 38.000 0.015 0.000 1.067 91 I HN 0.037 nan 8.210 nan 0.000 0.413 92 V N 1.021 120.936 119.914 0.001 0.000 2.407 92 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 92 V C 2.631 178.720 176.094 -0.009 0.000 1.055 92 V CA 1.889 64.186 62.300 -0.005 0.000 1.049 92 V CB -0.830 30.989 31.823 -0.007 0.000 0.662 92 V HN 0.422 nan 8.190 nan 0.000 0.455 93 R N -0.270 120.226 120.500 -0.007 0.000 2.075 93 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 93 R C 2.333 178.630 176.300 -0.006 0.000 1.126 93 R CA 1.586 57.682 56.100 -0.007 0.000 0.963 93 R CB -0.375 29.922 30.300 -0.005 0.000 0.858 93 R HN 0.430 nan 8.270 nan 0.000 0.435 94 L N 1.311 122.531 121.223 -0.004 0.000 2.043 94 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 94 L C 1.983 178.851 176.870 -0.004 0.000 1.075 94 L CA 1.794 56.632 54.840 -0.004 0.000 0.752 94 L CB -0.260 41.798 42.059 -0.003 0.000 0.891 94 L HN 0.258 nan 8.230 nan 0.000 0.432 95 I N -0.936 119.631 120.570 -0.005 0.000 2.193 95 I HA -0.214 3.955 4.170 -0.001 0.000 0.240 95 I C 2.593 178.704 176.117 -0.010 0.000 1.084 95 I CA 1.100 62.397 61.300 -0.006 0.000 1.365 95 I CB -0.758 37.239 38.000 -0.006 0.000 1.064 95 I HN 0.293 nan 8.210 nan 0.000 0.410 96 A N 0.500 123.311 122.820 -0.015 0.000 1.978 96 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 96 A C 1.857 179.434 177.584 -0.011 0.000 1.170 96 A CA 2.121 54.145 52.037 -0.021 0.000 0.636 96 A CB -0.695 18.287 19.000 -0.030 0.000 0.810 96 A HN 0.377 nan 8.150 nan 0.000 0.448 97 D N -0.122 120.274 120.400 -0.007 0.000 2.265 97 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 97 D C 1.558 177.859 176.300 0.003 0.000 0.977 97 D CA 0.807 54.806 54.000 -0.001 0.000 0.871 97 D CB -0.250 40.549 40.800 -0.002 0.000 0.925 97 D HN 0.512 nan 8.370 nan 0.000 0.485 98 L N 0.196 121.420 121.223 0.002 0.000 2.552 98 L HA -0.002 4.338 4.340 -0.001 0.000 0.227 98 L C 0.611 177.488 176.870 0.011 0.000 1.146 98 L CA -0.151 54.692 54.840 0.004 0.000 0.858 98 L CB -0.134 41.926 42.059 0.001 0.000 0.969 98 L HN -0.170 nan 8.230 nan 0.000 0.451 99 D N 1.889 122.299 120.400 0.017 0.000 2.487 99 D HA 0.050 4.689 4.640 -0.001 0.000 0.243 99 D C -0.092 176.237 176.300 0.048 0.000 1.154 99 D CA 0.672 54.695 54.000 0.038 0.000 0.876 99 D CB 0.512 41.341 40.800 0.048 0.000 1.161 99 D HN -0.012 nan 8.370 nan 0.000 0.478 100 R N 3.517 124.046 120.500 0.049 0.000 2.680 100 R HA 0.390 4.729 4.340 -0.001 0.000 0.269 100 R C -2.747 173.576 176.300 0.038 0.000 1.026 100 R CA -1.911 54.215 56.100 0.043 0.000 0.889 100 R CB 0.812 31.129 30.300 0.028 0.000 1.241 100 R HN 0.251 nan 8.270 nan 0.000 0.463 101 P HA 0.090 nan 4.420 nan 0.000 0.267 101 P C 0.686 178.008 177.300 0.037 0.000 1.205 101 P CA 0.728 63.837 63.100 0.016 0.000 0.765 101 P CB 0.442 32.194 31.700 0.087 0.000 0.828 102 G N 1.917 110.725 108.800 0.014 0.000 2.166 102 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 102 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 102 G C 0.314 175.210 174.900 -0.008 0.000 0.986 102 G CA 0.200 45.305 45.100 0.008 0.000 0.683 102 G HN 0.731 nan 8.290 nan 0.000 0.527 103 R N -0.478 120.019 120.500 -0.005 0.000 2.441 103 R HA 0.642 4.981 4.340 -0.001 0.000 0.284 103 R C 0.063 176.344 176.300 -0.031 0.000 1.070 103 R CA -0.718 55.374 56.100 -0.014 0.000 1.047 103 R CB 0.476 30.774 30.300 -0.002 0.000 1.016 103 R HN 0.391 nan 8.270 nan 0.000 0.477 104 L N 3.415 124.609 121.223 -0.047 0.000 2.272 104 L HA 0.423 4.762 4.340 -0.001 0.000 0.289 104 L C -1.085 175.759 176.870 -0.044 0.000 1.032 104 L CA 0.348 55.150 54.840 -0.064 0.000 0.810 104 L CB 1.812 43.807 42.059 -0.106 0.000 1.205 104 L HN 0.731 nan 8.230 nan 0.000 0.422 105 T N 6.671 121.205 114.554 -0.033 0.000 2.758 105 T HA 0.538 4.887 4.350 -0.001 0.000 0.285 105 T C -0.302 174.390 174.700 -0.014 0.000 0.981 105 T CA -0.279 61.809 62.100 -0.019 0.000 0.965 105 T CB 0.638 69.500 68.868 -0.010 0.000 0.927 105 T HN 0.416 nan 8.240 nan 0.000 0.448 106 L N 3.672 124.891 121.223 -0.006 0.000 2.287 106 L HA 0.592 4.931 4.340 -0.001 0.000 0.287 106 L C -0.501 176.379 176.870 0.016 0.000 1.022 106 L CA -1.093 53.752 54.840 0.008 0.000 0.814 106 L CB 1.503 43.570 42.059 0.014 0.000 1.217 106 L HN 0.325 nan 8.230 nan 0.000 0.420 107 V N 2.787 122.713 119.914 0.021 0.000 2.311 107 V HA 0.209 4.329 4.120 -0.001 0.000 0.275 107 V C 0.183 176.295 176.094 0.030 0.000 1.022 107 V CA -0.586 61.727 62.300 0.021 0.000 0.830 107 V CB 1.391 33.224 31.823 0.017 0.000 1.012 107 V HN 0.730 nan 8.190 nan 0.000 0.452 108 E N 3.764 123.982 120.200 0.031 0.000 2.194 108 E HA 0.482 4.831 4.350 -0.001 0.000 0.284 108 E C 0.654 177.274 176.600 0.033 0.000 1.035 108 E CA -0.300 56.122 56.400 0.037 0.000 0.836 108 E CB 1.272 30.996 29.700 0.039 0.000 1.070 108 E HN 0.805 nan 8.360 nan 0.000 0.401 109 G N 2.634 111.454 108.800 0.034 0.000 2.651 109 G HA2 0.377 4.336 3.960 -0.001 0.000 0.260 109 G HA3 0.377 4.336 3.960 -0.001 0.000 0.260 109 G C -0.640 174.280 174.900 0.032 0.000 1.216 109 G CA -0.116 45.003 45.100 0.031 0.000 0.913 109 G HN 0.617 nan 8.290 nan 0.000 0.535 110 A N -0.056 122.784 122.820 0.033 0.000 2.249 110 A HA 0.738 5.058 4.320 -0.001 0.000 0.314 110 A C 1.049 178.645 177.584 0.020 0.000 1.290 110 A CA 0.756 52.812 52.037 0.033 0.000 0.893 110 A CB -0.143 18.885 19.000 0.046 0.000 1.165 110 A HN 2.585 nan 8.150 nan 0.000 0.530 111 G N 2.092 110.901 108.800 0.015 0.000 2.552 111 G HA2 0.197 4.157 3.960 -0.001 0.000 0.265 111 G HA3 0.197 4.157 3.960 -0.001 0.000 0.265 111 G C 0.657 175.557 174.900 0.000 0.000 1.234 111 G CA 0.154 45.255 45.100 0.003 0.000 0.944 111 G HN 1.924 nan 8.290 nan 0.000 0.568 112 G N -1.913 106.879 108.800 -0.014 0.000 2.535 112 G HA2 0.631 4.590 3.960 -0.001 0.000 0.303 112 G HA3 0.631 4.590 3.960 -0.001 0.000 0.303 112 G C 1.164 176.061 174.900 -0.005 0.000 1.237 112 G CA 0.337 45.428 45.100 -0.016 0.000 0.986 112 G HN 1.444 nan 8.290 nan 0.000 0.494 113 L N -0.669 120.553 121.223 -0.001 0.000 2.081 113 L HA 0.006 4.345 4.340 -0.001 0.000 0.212 113 L C 2.069 178.942 176.870 0.005 0.000 1.080 113 L CA 1.688 56.532 54.840 0.007 0.000 0.754 113 L CB -0.283 41.782 42.059 0.011 0.000 0.893 113 L HN 0.427 nan 8.230 nan 0.000 0.433 114 L N -0.667 120.556 121.223 -0.001 0.000 2.791 114 L HA 0.194 4.533 4.340 -0.001 0.000 0.239 114 L C 0.095 176.963 176.870 -0.003 0.000 1.203 114 L CA -0.679 54.161 54.840 -0.001 0.000 1.002 114 L CB 0.047 42.106 42.059 -0.001 0.000 1.295 114 L HN -0.133 nan 8.230 nan 0.000 0.504 115 V N 0.699 120.611 119.914 -0.003 0.000 2.655 115 V HA -0.064 4.055 4.120 -0.001 0.000 0.300 115 V C 0.756 176.850 176.094 0.000 0.000 1.044 115 V CA -0.132 62.166 62.300 -0.004 0.000 1.095 115 V CB 1.193 33.015 31.823 -0.001 0.000 0.952 115 V HN 0.348 nan 8.190 nan 0.000 0.485 116 E N 3.598 123.795 120.200 -0.005 0.000 2.257 116 E HA 0.222 4.572 4.350 -0.001 0.000 0.278 116 E C 0.248 176.850 176.600 0.003 0.000 1.049 116 E CA -0.290 56.108 56.400 -0.003 0.000 0.876 116 E CB 0.619 30.311 29.700 -0.012 0.000 1.035 116 E HN 0.658 nan 8.360 nan 0.000 0.419 117 L N 3.218 124.451 121.223 0.015 0.000 2.609 117 L HA 0.429 4.768 4.340 -0.001 0.000 0.230 117 L C 0.520 177.415 176.870 0.041 0.000 1.087 117 L CA -0.033 54.828 54.840 0.034 0.000 0.874 117 L CB 0.484 42.566 42.059 0.039 0.000 1.114 117 L HN 0.469 nan 8.230 nan 0.000 0.488 118 A N -0.179 122.656 122.820 0.026 0.000 2.606 118 A HA 0.571 4.890 4.320 -0.001 0.000 0.293 118 A C -1.113 176.479 177.584 0.013 0.000 1.082 118 A CA -0.576 51.477 52.037 0.026 0.000 0.685 118 A CB 1.246 20.262 19.000 0.027 0.000 1.284 118 A HN 0.048 nan 8.150 nan 0.000 0.408 119 E N 1.210 121.417 120.200 0.011 0.000 2.313 119 E HA 0.492 4.841 4.350 -0.001 0.000 0.272 119 E C -2.368 174.236 176.600 0.006 0.000 1.038 119 E CA -1.481 54.922 56.400 0.005 0.000 0.863 119 E CB 1.000 30.702 29.700 0.003 0.000 1.060 119 E HN 0.414 nan 8.360 nan 0.000 0.402 120 P HA 0.225 nan 4.420 nan 0.000 0.304 120 P C -0.040 177.260 177.300 0.000 0.000 1.385 120 P CA -0.482 62.618 63.100 0.000 0.000 0.896 120 P CB 1.245 32.945 31.700 -0.000 0.000 0.958 121 G N 2.342 111.141 108.800 -0.001 0.000 2.249 121 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.273 121 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.273 121 G C -0.033 174.868 174.900 0.002 0.000 1.036 121 G CA -0.089 45.010 45.100 -0.001 0.000 0.824 121 G HN 0.504 nan 8.290 nan 0.000 0.504 122 V N 1.286 121.203 119.914 0.004 0.000 2.488 122 V HA 0.674 4.793 4.120 -0.001 0.000 0.277 122 V C 0.994 177.093 176.094 0.009 0.000 1.046 122 V CA 0.428 62.732 62.300 0.007 0.000 0.986 122 V CB 1.118 32.946 31.823 0.010 0.000 0.989 122 V HN 0.812 nan 8.190 nan 0.000 0.475 123 T N 1.767 116.326 114.554 0.009 0.000 2.926 123 T HA 0.461 4.811 4.350 -0.001 0.000 0.289 123 T C 0.917 175.625 174.700 0.013 0.000 1.054 123 T CA -0.752 61.354 62.100 0.010 0.000 1.015 123 T CB 1.464 70.337 68.868 0.008 0.000 1.167 123 T HN 0.306 nan 8.240 nan 0.000 0.526 124 L N 0.381 121.613 121.223 0.015 0.000 2.261 124 L HA -0.077 4.262 4.340 -0.001 0.000 0.216 124 L C 2.848 179.728 176.870 0.015 0.000 1.114 124 L CA 1.391 56.241 54.840 0.017 0.000 0.777 124 L CB -0.358 41.713 42.059 0.020 0.000 0.910 124 L HN 0.780 nan 8.230 nan 0.000 0.440 125 R N -0.149 120.359 120.500 0.013 0.000 2.119 125 R HA -0.130 4.209 4.340 -0.001 0.000 0.222 125 R C 1.469 177.775 176.300 0.010 0.000 1.088 125 R CA 1.362 57.469 56.100 0.013 0.000 0.984 125 R CB -0.090 30.218 30.300 0.012 0.000 0.884 125 R HN 0.416 nan 8.270 nan 0.000 0.447 126 D N 0.430 120.835 120.400 0.009 0.000 2.123 126 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 126 D C 2.029 178.332 176.300 0.006 0.000 0.976 126 D CA 0.965 54.969 54.000 0.007 0.000 0.831 126 D CB -0.095 40.709 40.800 0.006 0.000 0.974 126 D HN 0.057 nan 8.370 nan 0.000 0.469 127 V N 1.998 121.916 119.914 0.008 0.000 2.324 127 V HA -0.286 3.833 4.120 -0.001 0.000 0.250 127 V C 2.619 178.715 176.094 0.005 0.000 1.060 127 V CA 2.009 64.312 62.300 0.006 0.000 1.042 127 V CB -0.786 31.043 31.823 0.010 0.000 0.650 127 V HN 0.193 nan 8.190 nan 0.000 0.450 128 A N -0.643 122.181 122.820 0.008 0.000 1.969 128 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 128 A C 2.349 179.935 177.584 0.004 0.000 1.169 128 A CA 1.797 53.839 52.037 0.008 0.000 0.635 128 A CB -0.495 18.513 19.000 0.014 0.000 0.810 128 A HN 0.361 nan 8.150 nan 0.000 0.445 129 V N 0.504 120.420 119.914 0.003 0.000 2.358 129 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 129 V C 2.051 178.143 176.094 -0.005 0.000 1.047 129 V CA 2.206 64.507 62.300 0.001 0.000 1.035 129 V CB -0.734 31.090 31.823 0.002 0.000 0.658 129 V HN 0.468 nan 8.190 nan 0.000 0.452 130 D N 0.462 120.859 120.400 -0.005 0.000 2.144 130 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 130 D C 1.796 178.086 176.300 -0.018 0.000 0.978 130 D CA 1.713 55.706 54.000 -0.011 0.000 0.833 130 D CB -0.115 40.680 40.800 -0.008 0.000 0.961 130 D HN 0.540 nan 8.370 nan 0.000 0.470 131 V N -3.122 116.782 119.914 -0.016 0.000 3.542 131 V HA 0.603 4.722 4.120 -0.001 0.000 0.296 131 V C 0.889 176.968 176.094 -0.025 0.000 1.364 131 V CA 0.135 62.421 62.300 -0.025 0.000 1.118 131 V CB -0.469 31.342 31.823 -0.020 0.000 0.972 131 V HN 0.117 nan 8.190 nan 0.000 0.430 132 A N -0.009 122.801 122.820 -0.018 0.000 2.640 132 A HA 0.001 4.320 4.320 -0.001 0.000 0.300 132 A C 0.770 178.351 177.584 -0.005 0.000 1.499 132 A CA 0.780 52.810 52.037 -0.012 0.000 0.759 132 A CB -1.896 17.092 19.000 -0.019 0.000 1.048 132 A HN 2.218 nan 8.150 nan 0.000 0.450 133 A N -0.334 122.486 122.820 0.000 0.000 2.340 133 A HA 0.805 5.125 4.320 -0.001 0.000 0.268 133 A C 0.781 178.376 177.584 0.019 0.000 1.100 133 A CA 0.428 52.470 52.037 0.008 0.000 0.803 133 A CB 0.494 19.500 19.000 0.010 0.000 1.043 133 A HN 2.300 nan 8.150 nan 0.000 0.488 134 A N 0.816 123.653 122.820 0.029 0.000 2.286 134 A HA 0.707 5.026 4.320 -0.001 0.000 0.286 134 A C 0.423 178.040 177.584 0.056 0.000 1.097 134 A CA 0.112 52.177 52.037 0.046 0.000 0.821 134 A CB 0.476 19.514 19.000 0.063 0.000 1.076 134 A HN 2.099 nan 8.150 nan 0.000 0.490 135 A N 0.625 123.482 122.820 0.062 0.000 2.304 135 A HA 0.619 4.938 4.320 -0.001 0.000 0.323 135 A C -0.825 176.812 177.584 0.088 0.000 1.195 135 A CA -0.405 51.671 52.037 0.064 0.000 0.826 135 A CB 0.575 19.604 19.000 0.048 0.000 1.184 135 A HN 1.141 nan 8.150 nan 0.000 0.496 136 L N 3.619 124.902 121.223 0.101 0.000 2.287 136 L HA 0.644 4.983 4.340 -0.001 0.000 0.287 136 L C -0.349 176.574 176.870 0.089 0.000 1.022 136 L CA -0.398 54.516 54.840 0.123 0.000 0.814 136 L CB 1.674 43.841 42.059 0.181 0.000 1.217 136 L HN 0.652 nan 8.230 nan 0.000 0.420 137 V N 6.466 126.420 119.914 0.067 0.000 2.417 137 V HA 0.650 4.770 4.120 -0.001 0.000 0.291 137 V C -0.881 175.243 176.094 0.049 0.000 1.024 137 V CA -0.433 61.898 62.300 0.052 0.000 0.861 137 V CB 1.922 33.769 31.823 0.039 0.000 0.985 137 V HN 0.500 nan 8.190 nan 0.000 0.436 138 V N 7.449 127.396 119.914 0.055 0.000 2.439 138 V HA 0.654 4.773 4.120 -0.001 0.000 0.282 138 V C 0.278 176.401 176.094 0.049 0.000 1.039 138 V CA 0.168 62.502 62.300 0.056 0.000 0.913 138 V CB 1.251 33.117 31.823 0.071 0.000 0.983 138 V HN 1.088 nan 8.190 nan 0.000 0.460 139 V N 1.784 121.727 119.914 0.048 0.000 3.074 139 V HA 0.909 5.028 4.120 -0.001 0.000 0.314 139 V C 0.028 176.164 176.094 0.070 0.000 1.117 139 V CA -0.330 62.005 62.300 0.058 0.000 1.014 139 V CB 2.138 33.989 31.823 0.048 0.000 1.057 139 V HN 0.892 nan 8.190 nan 0.000 0.438 140 T N -0.672 113.933 114.554 0.085 0.000 2.897 140 T HA 0.752 5.101 4.350 -0.001 0.000 0.278 140 T C 0.751 175.518 174.700 0.112 0.000 0.981 140 T CA -0.128 62.029 62.100 0.096 0.000 0.973 140 T CB 1.587 70.507 68.868 0.088 0.000 1.092 140 T HN 1.744 nan 8.240 nan 0.000 0.543 141 A N 0.023 122.928 122.820 0.141 0.000 2.387 141 A HA 0.326 4.646 4.320 -0.001 0.000 0.234 141 A C 0.313 177.956 177.584 0.097 0.000 1.253 141 A CA -0.363 51.780 52.037 0.177 0.000 0.894 141 A CB -0.457 18.735 19.000 0.320 0.000 0.963 141 A HN 0.788 nan 8.150 nan 0.000 0.508 142 D N -0.566 119.874 120.400 0.068 0.000 2.383 142 D HA 0.344 4.984 4.640 -0.001 0.000 0.248 142 D C 0.147 176.462 176.300 0.026 0.000 1.170 142 D CA -0.259 53.764 54.000 0.037 0.000 0.977 142 D CB 0.531 41.353 40.800 0.037 0.000 1.120 142 D HN 0.159 nan 8.370 nan 0.000 0.481 143 L N 0.606 121.834 121.223 0.008 0.000 2.559 143 L HA 0.197 4.536 4.340 -0.001 0.000 0.274 143 L C 1.605 178.456 176.870 -0.032 0.000 1.205 143 L CA 0.998 55.831 54.840 -0.012 0.000 0.907 143 L CB 0.031 42.082 42.059 -0.013 0.000 1.153 143 L HN 0.799 nan 8.230 nan 0.000 0.490 144 G N 1.416 110.168 108.800 -0.080 0.000 2.213 144 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.226 144 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.226 144 G C 0.910 175.679 174.900 -0.218 0.000 0.992 144 G CA 0.416 45.390 45.100 -0.210 0.000 0.632 144 G HN 0.597 nan 8.290 nan 0.000 0.511 145 T N 0.204 114.730 114.554 -0.047 0.000 2.867 145 T HA 0.088 4.438 4.350 -0.001 0.000 0.268 145 T C 2.341 177.047 174.700 0.010 0.000 1.057 145 T CA 1.668 63.785 62.100 0.028 0.000 1.136 145 T CB -0.218 68.687 68.868 0.061 0.000 0.874 145 T HN 0.172 nan 8.240 nan 0.000 0.466 146 L N 1.620 122.827 121.223 -0.026 0.000 2.072 146 L HA 0.067 4.406 4.340 -0.001 0.000 0.205 146 L C 2.423 179.278 176.870 -0.024 0.000 1.079 146 L CA 1.691 56.521 54.840 -0.016 0.000 0.752 146 L CB -1.551 40.496 42.059 -0.019 0.000 0.906 146 L HN 0.389 nan 8.230 nan 0.000 0.436 147 N N -0.451 118.203 118.700 -0.077 0.000 2.084 147 N HA -0.210 4.529 4.740 -0.001 0.000 0.190 147 N C 1.911 177.425 175.510 0.007 0.000 1.030 147 N CA 1.648 54.655 53.050 -0.071 0.000 0.849 147 N CB -0.086 38.313 38.487 -0.148 0.000 1.012 147 N HN 0.439 nan 8.380 nan 0.000 0.423 148 H N -1.681 117.394 119.070 0.009 0.000 2.357 148 H HA -0.073 4.482 4.556 -0.001 0.000 0.301 148 H C 2.053 177.388 175.328 0.010 0.000 1.082 148 H CA 1.571 57.625 56.048 0.011 0.000 1.342 148 H CB -0.143 29.627 29.762 0.013 0.000 1.389 148 H HN 0.363 nan 8.280 nan 0.000 0.511 149 T N 0.317 114.953 114.554 0.137 0.000 2.777 149 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 149 T C 1.872 176.601 174.700 0.050 0.000 1.040 149 T CA 1.139 63.284 62.100 0.075 0.000 1.141 149 T CB -0.007 68.891 68.868 0.050 0.000 0.868 149 T HN 0.217 nan 8.240 nan 0.000 0.444 150 K N 0.087 120.511 120.400 0.040 0.000 2.097 150 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 150 K C 2.226 178.847 176.600 0.034 0.000 1.049 150 K CA 0.875 57.178 56.287 0.026 0.000 0.933 150 K CB -0.321 32.188 32.500 0.015 0.000 0.717 150 K HN 0.270 nan 8.250 nan 0.000 0.442 151 L N 1.116 122.370 121.223 0.051 0.000 2.046 151 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 151 L C 2.250 179.145 176.870 0.041 0.000 1.077 151 L CA 1.853 56.724 54.840 0.052 0.000 0.747 151 L CB -1.188 40.920 42.059 0.082 0.000 0.896 151 L HN 0.166 nan 8.230 nan 0.000 0.432 152 T N -0.644 113.937 114.554 0.045 0.000 2.737 152 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 152 T C 1.909 176.625 174.700 0.027 0.000 1.038 152 T CA 0.772 62.892 62.100 0.033 0.000 1.144 152 T CB -0.177 68.712 68.868 0.035 0.000 0.866 152 T HN 0.038 nan 8.240 nan 0.000 0.434 153 L N 1.293 122.532 121.223 0.026 0.000 2.043 153 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 153 L C 2.471 179.351 176.870 0.018 0.000 1.075 153 L CA 1.662 56.514 54.840 0.020 0.000 0.752 153 L CB -0.871 41.197 42.059 0.016 0.000 0.891 153 L HN 0.357 nan 8.230 nan 0.000 0.432 154 E N -0.986 119.225 120.200 0.018 0.000 2.107 154 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 154 E C 2.205 178.814 176.600 0.015 0.000 0.982 154 E CA 0.908 57.317 56.400 0.016 0.000 0.809 154 E CB 0.032 29.742 29.700 0.016 0.000 0.756 154 E HN 0.451 nan 8.360 nan 0.000 0.459 155 A N 0.950 123.780 122.820 0.017 0.000 1.930 155 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 155 A C 2.151 179.743 177.584 0.015 0.000 1.175 155 A CA 0.889 52.935 52.037 0.015 0.000 0.627 155 A CB -0.591 18.418 19.000 0.015 0.000 0.815 155 A HN 0.284 nan 8.150 nan 0.000 0.443 156 L N -0.735 120.498 121.223 0.017 0.000 2.012 156 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 156 L C 3.072 179.951 176.870 0.015 0.000 1.073 156 L CA 1.251 56.101 54.840 0.017 0.000 0.748 156 L CB -0.503 41.568 42.059 0.021 0.000 0.891 156 L HN 0.440 nan 8.230 nan 0.000 0.431 157 A N -0.289 122.540 122.820 0.014 0.000 2.015 157 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 157 A C 2.465 180.056 177.584 0.011 0.000 1.163 157 A CA 1.403 53.448 52.037 0.013 0.000 0.646 157 A CB -0.586 18.421 19.000 0.011 0.000 0.806 157 A HN 0.414 nan 8.150 nan 0.000 0.448 158 A N -1.479 121.347 122.820 0.010 0.000 2.070 158 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 158 A C 1.829 179.418 177.584 0.008 0.000 1.159 158 A CA 1.470 53.512 52.037 0.009 0.000 0.656 158 A CB -0.144 18.861 19.000 0.009 0.000 0.800 158 A HN 0.435 nan 8.150 nan 0.000 0.453 159 Q N -1.379 118.427 119.800 0.009 0.000 2.179 159 Q HA 0.160 4.500 4.340 -0.001 0.000 0.213 159 Q C -0.365 175.640 176.000 0.008 0.000 0.833 159 Q CA 0.077 55.885 55.803 0.008 0.000 0.990 159 Q CB 0.470 29.213 28.738 0.008 0.000 1.132 159 Q HN 0.767 nan 8.270 nan 0.000 0.493 160 Q N -0.202 119.604 119.800 0.010 0.000 2.494 160 Q HA -0.141 4.198 4.340 -0.001 0.000 0.272 160 Q C -0.669 175.339 176.000 0.012 0.000 1.145 160 Q CA 0.260 56.069 55.803 0.010 0.000 0.943 160 Q CB -1.660 27.082 28.738 0.008 0.000 1.338 160 Q HN 0.083 nan 8.270 nan 0.000 0.492 161 V N 1.935 121.857 119.914 0.014 0.000 2.427 161 V HA 0.157 4.276 4.120 -0.001 0.000 0.268 161 V C 1.021 177.129 176.094 0.023 0.000 1.046 161 V CA 0.531 62.841 62.300 0.018 0.000 0.970 161 V CB 1.295 33.130 31.823 0.019 0.000 1.001 161 V HN 0.428 nan 8.190 nan 0.000 0.476 165 G N -1.159 107.659 108.800 0.030 0.000 2.359 165 G HA2 0.487 4.446 3.960 -0.001 0.000 0.303 165 G HA3 0.487 4.446 3.960 -0.001 0.000 0.303 165 G C -1.846 173.023 174.900 -0.053 0.000 1.293 165 G CA -0.403 44.650 45.100 -0.078 0.000 0.964 165 G HN 0.854 nan 8.290 nan 0.000 0.531 166 L N -0.348 120.816 121.223 -0.099 0.000 2.334 166 L HA 0.825 5.165 4.340 -0.001 0.000 0.275 166 L C 0.318 177.137 176.870 -0.086 0.000 1.036 166 L CA -1.078 53.722 54.840 -0.066 0.000 0.807 166 L CB 1.707 43.722 42.059 -0.074 0.000 1.231 166 L HN 0.597 nan 8.230 nan 0.000 0.438 167 V N 3.816 123.709 119.914 -0.034 0.000 2.525 167 V HA 0.409 4.529 4.120 -0.001 0.000 0.299 167 V C 0.055 176.129 176.094 -0.034 0.000 1.034 167 V CA -0.681 61.588 62.300 -0.052 0.000 0.863 167 V CB 1.797 33.641 31.823 0.035 0.000 0.999 167 V HN 0.501 nan 8.190 nan 0.000 0.423 168 I N 4.069 124.595 120.570 -0.074 0.000 2.581 168 I HA 0.120 4.290 4.170 -0.001 0.000 0.285 168 I C 1.708 177.845 176.117 0.032 0.000 1.129 168 I CA 0.602 61.898 61.300 -0.007 0.000 1.397 168 I CB 0.771 38.763 38.000 -0.012 0.000 1.399 168 I HN 0.801 nan 8.210 nan 0.000 0.537 169 G N 4.049 112.890 108.800 0.068 0.000 2.484 169 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.218 169 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.218 169 G C 0.643 175.603 174.900 0.101 0.000 1.130 169 G CA 0.337 45.486 45.100 0.082 0.000 0.784 169 G HN 0.540 nan 8.290 nan 0.000 0.543 170 S N -0.816 114.960 115.700 0.127 0.000 2.720 170 S HA 0.435 4.904 4.470 -0.001 0.000 0.278 170 S C -1.901 172.829 174.600 0.217 0.000 1.172 170 S CA -0.837 57.446 58.200 0.139 0.000 1.019 170 S CB 0.557 63.810 63.200 0.088 0.000 1.049 170 S HN 0.283 nan 8.310 nan 0.000 0.483 171 W N 7.609 128.899 121.300 -0.016 0.000 2.411 171 W HA 0.463 5.123 4.660 -0.001 0.000 0.317 171 W C -3.160 173.349 176.519 -0.017 0.000 1.030 171 W CA -2.398 54.933 57.345 -0.024 0.000 1.239 171 W CB 1.731 31.166 29.460 -0.043 0.000 1.304 171 W HN 0.457 nan 8.180 nan 0.000 0.437 172 P HA 0.100 nan 4.420 nan 0.000 0.274 172 P C -1.305 175.689 177.300 -0.510 0.000 1.231 172 P CA 0.305 63.126 63.100 -0.466 0.000 0.790 172 P CB 1.142 32.575 31.700 -0.446 0.000 0.951 173 D N 1.154 121.400 120.400 -0.257 0.000 2.492 173 D HA 0.404 5.044 4.640 -0.001 0.000 0.248 173 D C -1.937 174.287 176.300 -0.127 0.000 1.101 173 D CA -1.572 52.323 54.000 -0.175 0.000 0.840 173 D CB 0.543 41.295 40.800 -0.080 0.000 1.209 173 D HN 0.245 nan 8.370 nan 0.000 0.524 174 P HA 0.475 nan 4.420 nan 0.000 0.284 174 P C -2.762 174.385 177.300 -0.255 0.000 1.292 174 P CA -1.497 61.513 63.100 -0.150 0.000 0.800 174 P CB 0.030 31.682 31.700 -0.080 0.000 1.188 175 P HA 0.175 nan 4.420 nan 0.000 0.276 175 P C 0.306 177.483 177.300 -0.204 0.000 1.230 175 P CA 0.112 62.958 63.100 -0.424 0.000 0.776 175 P CB 0.775 32.194 31.700 -0.469 0.000 0.888 176 G N 1.599 110.289 108.800 -0.184 0.000 2.494 176 G HA2 0.204 4.163 3.960 -0.001 0.000 0.270 176 G HA3 0.204 4.163 3.960 -0.001 0.000 0.270 176 G C 0.997 175.860 174.900 -0.061 0.000 1.423 176 G CA -0.681 44.359 45.100 -0.099 0.000 1.055 176 G HN 0.432 nan 8.290 nan 0.000 0.536 177 L N -0.842 120.360 121.223 -0.034 0.000 2.131 177 L HA -0.024 4.315 4.340 -0.001 0.000 0.206 177 L C 2.998 179.869 176.870 0.001 0.000 1.087 177 L CA 0.249 55.083 54.840 -0.009 0.000 0.767 177 L CB -0.382 41.672 42.059 -0.008 0.000 0.917 177 L HN 0.259 nan 8.230 nan 0.000 0.441 178 V N 0.192 120.099 119.914 -0.011 0.000 2.270 178 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 178 V C 2.772 178.880 176.094 0.023 0.000 1.043 178 V CA 1.790 64.091 62.300 0.001 0.000 1.014 178 V CB -0.735 31.081 31.823 -0.010 0.000 0.645 178 V HN 0.453 nan 8.190 nan 0.000 0.447 179 A N 0.124 122.940 122.820 -0.006 0.000 1.892 179 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 179 A C 2.425 180.129 177.584 0.201 0.000 1.188 179 A CA 2.481 54.533 52.037 0.025 0.000 0.631 179 A CB -0.963 17.892 19.000 -0.241 0.000 0.822 179 A HN 0.599 nan 8.150 nan 0.000 0.447 180 A N -0.192 122.718 122.820 0.149 0.000 1.933 180 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 180 A C 2.541 180.212 177.584 0.145 0.000 1.175 180 A CA 2.482 54.654 52.037 0.225 0.000 0.628 180 A CB -0.888 18.191 19.000 0.132 0.000 0.814 180 A HN 1.054 nan 8.150 nan 0.000 0.444 181 S N -0.166 115.586 115.700 0.087 0.000 2.414 181 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 181 S C 1.722 176.355 174.600 0.054 0.000 1.022 181 S CA 1.112 59.344 58.200 0.054 0.000 0.958 181 S CB -0.556 62.662 63.200 0.030 0.000 0.797 181 S HN 0.518 nan 8.310 nan 0.000 0.493 182 N N 2.153 120.899 118.700 0.076 0.000 2.120 182 N HA -0.078 4.661 4.740 -0.001 0.000 0.188 182 N C 1.854 177.402 175.510 0.065 0.000 1.024 182 N CA 1.426 54.518 53.050 0.071 0.000 0.852 182 N CB -0.596 37.945 38.487 0.090 0.000 1.003 182 N HN 0.624 nan 8.380 nan 0.000 0.424 183 R N 0.555 121.116 120.500 0.101 0.000 2.096 183 R HA 0.043 4.383 4.340 -0.001 0.000 0.235 183 R C 1.986 178.261 176.300 -0.043 0.000 1.127 183 R CA 1.389 57.483 56.100 -0.010 0.000 0.968 183 R CB -0.026 30.209 30.300 -0.108 0.000 0.861 183 R HN 0.058 nan 8.270 nan 0.000 0.440 184 S N 0.307 116.004 115.700 -0.005 0.000 2.368 184 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 184 S C 1.956 176.544 174.600 -0.021 0.000 1.029 184 S CA 1.030 59.218 58.200 -0.019 0.000 0.988 184 S CB -0.131 63.068 63.200 -0.001 0.000 0.838 184 S HN 0.563 nan 8.310 nan 0.000 0.462 185 A N 1.436 124.251 122.820 -0.007 0.000 1.902 185 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 185 A C 2.106 179.679 177.584 -0.019 0.000 1.181 185 A CA 1.094 53.125 52.037 -0.010 0.000 0.623 185 A CB -0.733 18.267 19.000 -0.001 0.000 0.818 185 A HN 0.441 nan 8.150 nan 0.000 0.443 186 L N -0.797 120.413 121.223 -0.022 0.000 2.083 186 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 186 L C 2.906 179.744 176.870 -0.053 0.000 1.083 186 L CA 1.028 55.848 54.840 -0.034 0.000 0.752 186 L CB -0.403 41.633 42.059 -0.038 0.000 0.899 186 L HN 0.431 nan 8.230 nan 0.000 0.433 187 A N -0.383 122.397 122.820 -0.067 0.000 2.216 187 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 187 A C 2.218 179.769 177.584 -0.056 0.000 1.160 187 A CA 0.891 52.882 52.037 -0.077 0.000 0.725 187 A CB -0.397 18.549 19.000 -0.091 0.000 0.784 187 A HN 0.368 nan 8.150 nan 0.000 0.472 188 R N -0.485 119.990 120.500 -0.040 0.000 2.254 188 R HA 0.172 4.511 4.340 -0.001 0.000 0.195 188 R C 1.725 178.009 176.300 -0.027 0.000 0.957 188 R CA 1.070 57.151 56.100 -0.031 0.000 1.024 188 R CB -0.176 30.111 30.300 -0.022 0.000 0.952 188 R HN 0.789 nan 8.270 nan 0.000 0.484 189 I N -3.484 117.069 120.570 -0.028 0.000 3.783 189 I HA 0.397 4.566 4.170 -0.001 0.000 0.310 189 I C 0.432 176.534 176.117 -0.026 0.000 1.274 189 I CA -0.166 61.122 61.300 -0.021 0.000 1.294 189 I CB 0.556 38.547 38.000 -0.014 0.000 1.051 189 I HN -0.111 nan 8.210 nan 0.000 0.435 190 A N 0.871 123.667 122.820 -0.040 0.000 2.567 190 A HA 0.598 4.917 4.320 -0.001 0.000 0.291 190 A C -0.806 176.731 177.584 -0.079 0.000 1.048 190 A CA -0.723 51.283 52.037 -0.050 0.000 0.661 190 A CB 0.788 19.762 19.000 -0.043 0.000 1.288 190 A HN 0.080 nan 8.150 nan 0.000 0.424 191 M N 1.667 121.209 119.600 -0.097 0.000 2.356 191 M HA 0.185 4.664 4.480 -0.001 0.000 0.348 191 M C -0.092 176.092 176.300 -0.194 0.000 1.595 191 M CA 0.153 55.362 55.300 -0.152 0.000 1.095 191 M CB -0.236 32.252 32.600 -0.185 0.000 1.963 191 M HN 0.372 nan 8.290 nan 0.000 0.459 192 V N 6.265 126.058 119.914 -0.201 0.000 2.368 192 V HA 0.167 4.286 4.120 -0.001 0.000 0.266 192 V C 1.319 177.231 176.094 -0.304 0.000 1.045 192 V CA -0.295 61.869 62.300 -0.227 0.000 0.899 192 V CB 0.835 32.529 31.823 -0.214 0.000 1.006 192 V HN 0.731 nan 8.190 nan 0.000 0.470 193 R N 2.911 123.197 120.500 -0.357 0.000 2.161 193 R HA 0.504 4.844 4.340 -0.001 0.000 0.213 193 R C 0.509 176.566 176.300 -0.405 0.000 1.055 193 R CA 0.961 56.777 56.100 -0.473 0.000 0.996 193 R CB 0.272 30.198 30.300 -0.623 0.000 0.901 193 R HN 0.897 nan 8.270 nan 0.000 0.456 194 A N -1.833 120.728 122.820 -0.432 0.000 2.515 194 A HA 0.743 5.063 4.320 -0.001 0.000 0.292 194 A C -1.756 175.577 177.584 -0.417 0.000 1.065 194 A CA -0.290 51.408 52.037 -0.565 0.000 0.641 194 A CB 0.618 18.926 19.000 -1.154 0.000 1.306 194 A HN 0.056 nan 8.150 nan 0.000 0.441 195 A N 1.052 123.632 122.820 -0.401 0.000 2.679 195 A HA 0.594 4.913 4.320 -0.001 0.000 0.288 195 A C -0.769 176.718 177.584 -0.161 0.000 1.160 195 A CA -0.313 51.543 52.037 -0.302 0.000 0.763 195 A CB -0.021 18.635 19.000 -0.574 0.000 1.270 195 A HN 0.949 nan 8.150 nan 0.000 0.417 196 L N 2.572 123.751 121.223 -0.074 0.000 2.453 196 L HA 0.243 4.582 4.340 -0.001 0.000 0.272 196 L C -2.111 174.820 176.870 0.102 0.000 1.182 196 L CA -1.583 53.248 54.840 -0.016 0.000 0.858 196 L CB 0.566 42.634 42.059 0.015 0.000 1.120 196 L HN 0.361 nan 8.230 nan 0.000 0.474 197 P HA 0.003 nan 4.420 nan 0.000 0.266 197 P C -0.411 176.953 177.300 0.108 0.000 1.195 197 P CA -0.191 62.989 63.100 0.134 0.000 0.768 197 P CB 0.567 32.316 31.700 0.082 0.000 0.838 198 A N 3.254 126.124 122.820 0.083 0.000 2.565 198 A HA 0.381 4.700 4.320 -0.001 0.000 0.237 198 A C 1.514 179.131 177.584 0.055 0.000 1.053 198 A CA 0.788 52.856 52.037 0.052 0.000 0.755 198 A CB -1.388 17.612 19.000 -0.001 0.000 0.980 198 A HN 0.906 nan 8.150 nan 0.000 0.506 199 G N 0.513 109.351 108.800 0.064 0.000 2.143 199 G HA2 0.025 3.985 3.960 -0.001 0.000 0.248 199 G HA3 0.025 3.985 3.960 -0.001 0.000 0.248 199 G C 1.008 175.974 174.900 0.109 0.000 0.991 199 G CA 1.028 46.170 45.100 0.070 0.000 0.689 199 G HN 2.005 nan 8.290 nan 0.000 0.522 200 A N 0.063 122.971 122.820 0.147 0.000 1.930 200 A HA 0.421 4.741 4.320 -0.001 0.000 0.217 200 A C 2.678 180.475 177.584 0.356 0.000 1.175 200 A CA 2.092 54.277 52.037 0.246 0.000 0.627 200 A CB -0.585 18.554 19.000 0.232 0.000 0.815 200 A HN 1.846 nan 8.150 nan 0.000 0.443 201 A N -1.248 121.706 122.820 0.222 0.000 2.248 201 A HA 0.145 4.465 4.320 -0.001 0.000 0.210 201 A C 1.953 179.547 177.584 0.017 0.000 1.174 201 A CA 1.519 53.611 52.037 0.092 0.000 0.750 201 A CB -0.417 18.619 19.000 0.061 0.000 0.780 201 A HN 0.434 nan 8.150 nan 0.000 0.478 202 S N -1.253 114.492 115.700 0.075 0.000 2.578 202 S HA 0.370 4.839 4.470 -0.001 0.000 0.228 202 S C 0.459 175.098 174.600 0.064 0.000 1.022 202 S CA -0.461 57.767 58.200 0.047 0.000 0.967 202 S CB -0.279 62.951 63.200 0.051 0.000 0.914 202 S HN 0.431 nan 8.310 nan 0.000 0.515 203 L N 2.097 123.396 121.223 0.127 0.000 2.453 203 L HA 0.326 4.666 4.340 -0.001 0.000 0.261 203 L C 0.295 177.224 176.870 0.099 0.000 1.179 203 L CA -0.711 54.217 54.840 0.145 0.000 0.813 203 L CB 0.236 42.449 42.059 0.257 0.000 1.110 203 L HN 0.148 nan 8.230 nan 0.000 0.466 204 D N 0.391 120.845 120.400 0.090 0.000 2.378 204 D HA 0.047 4.687 4.640 -0.001 0.000 0.238 204 D C 0.827 177.191 176.300 0.106 0.000 1.180 204 D CA 0.402 54.443 54.000 0.068 0.000 0.895 204 D CB 1.170 42.007 40.800 0.061 0.000 1.192 204 D HN 0.645 nan 8.370 nan 0.000 0.438 205 A N 1.987 124.848 122.820 0.068 0.000 1.958 205 A HA -0.164 4.156 4.320 -0.001 0.000 0.221 205 A C 2.041 179.709 177.584 0.140 0.000 1.178 205 A CA 2.321 54.415 52.037 0.095 0.000 0.642 205 A CB -0.879 18.150 19.000 0.049 0.000 0.816 205 A HN 0.641 nan 8.150 nan 0.000 0.453 206 G N -0.976 107.884 108.800 0.100 0.000 2.408 206 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.215 206 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.215 206 G C 1.154 176.112 174.900 0.096 0.000 1.156 206 G CA 1.084 46.235 45.100 0.086 0.000 0.793 206 G HN 0.446 nan 8.290 nan 0.000 0.535 207 D N 0.088 120.554 120.400 0.110 0.000 2.097 207 D HA -0.067 4.572 4.640 -0.001 0.000 0.197 207 D C 1.939 178.319 176.300 0.134 0.000 0.984 207 D CA 0.321 54.384 54.000 0.105 0.000 0.826 207 D CB -0.408 40.453 40.800 0.103 0.000 0.973 207 D HN 0.218 nan 8.370 nan 0.000 0.460 208 F N 1.585 121.558 119.950 0.038 0.000 2.161 208 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 208 F C 2.157 177.991 175.800 0.057 0.000 1.089 208 F CA 1.424 59.452 58.000 0.048 0.000 1.282 208 F CB -0.124 38.903 39.000 0.045 0.000 1.010 208 F HN -0.066 nan 8.300 nan 0.000 0.485 209 A N -0.185 122.731 122.820 0.161 0.000 1.929 209 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 209 A C 2.377 179.970 177.584 0.014 0.000 1.176 209 A CA 1.424 53.514 52.037 0.088 0.000 0.628 209 A CB -1.392 17.674 19.000 0.110 0.000 0.816 209 A HN 0.422 nan 8.150 nan 0.000 0.444 210 A N -0.694 122.137 122.820 0.018 0.000 1.898 210 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 210 A C 2.214 179.782 177.584 -0.026 0.000 1.181 210 A CA 1.874 53.915 52.037 0.006 0.000 0.620 210 A CB -0.543 18.468 19.000 0.018 0.000 0.819 210 A HN 0.491 nan 8.150 nan 0.000 0.442 211 M N 0.684 120.244 119.600 -0.067 0.000 2.065 211 M HA -0.150 4.330 4.480 -0.001 0.000 0.259 211 M C 2.055 178.271 176.300 -0.140 0.000 1.069 211 M CA 2.586 57.816 55.300 -0.118 0.000 1.110 211 M CB -1.022 31.473 32.600 -0.176 0.000 1.328 211 M HN 0.397 nan 8.290 nan 0.000 0.405 212 S N 0.939 116.516 115.700 -0.205 0.000 2.399 212 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 212 S C 2.066 176.733 174.600 0.112 0.000 1.022 212 S CA 1.179 59.337 58.200 -0.069 0.000 0.983 212 S CB -0.602 62.520 63.200 -0.130 0.000 0.803 212 S HN 0.670 nan 8.310 nan 0.000 0.480 213 A N 1.604 124.455 122.820 0.051 0.000 1.930 213 A HA 0.243 4.562 4.320 -0.001 0.000 0.217 213 A C 2.346 179.973 177.584 0.073 0.000 1.175 213 A CA 1.457 53.539 52.037 0.075 0.000 0.627 213 A CB -0.964 18.060 19.000 0.041 0.000 0.815 213 A HN 0.518 nan 8.150 nan 0.000 0.443 214 A N -0.268 122.568 122.820 0.027 0.000 1.968 214 A HA 0.275 4.594 4.320 -0.001 0.000 0.217 214 A C 2.417 179.986 177.584 -0.025 0.000 1.169 214 A CA 1.669 53.708 52.037 0.003 0.000 0.638 214 A CB -0.785 18.205 19.000 -0.015 0.000 0.812 214 A HN 0.928 nan 8.150 nan 0.000 0.446 215 A N -0.837 121.951 122.820 -0.054 0.000 1.902 215 A HA 0.227 4.546 4.320 -0.001 0.000 0.217 215 A C 0.694 178.089 177.584 -0.314 0.000 1.181 215 A CA 0.614 52.512 52.037 -0.231 0.000 0.623 215 A CB -0.387 18.395 19.000 -0.363 0.000 0.818 215 A HN 0.381 nan 8.150 nan 0.000 0.443 216 F N -0.349 119.609 119.950 0.012 0.000 2.432 216 F HA 0.410 4.936 4.527 -0.001 0.000 0.329 216 F C 0.196 176.044 175.800 0.080 0.000 1.076 216 F CA -1.212 56.833 58.000 0.075 0.000 1.018 216 F CB 0.811 39.924 39.000 0.188 0.000 1.201 216 F HN 0.053 nan 8.300 nan 0.000 0.489 217 D N 2.117 122.694 120.400 0.295 0.000 2.401 217 D HA 0.038 4.677 4.640 -0.001 0.000 0.254 217 D C 1.274 177.737 176.300 0.271 0.000 1.192 217 D CA -0.268 53.865 54.000 0.222 0.000 0.885 217 D CB 0.826 41.728 40.800 0.170 0.000 1.147 217 D HN 0.411 nan 8.370 nan 0.000 0.478 218 R N 3.810 124.411 120.500 0.168 0.000 2.152 218 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 218 R C 0.760 177.117 176.300 0.096 0.000 1.117 218 R CA 0.693 56.863 56.100 0.117 0.000 0.981 218 R CB -0.763 29.580 30.300 0.071 0.000 0.870 218 R HN 0.441 nan 8.270 nan 0.000 0.451 219 N N 0.329 119.099 118.700 0.117 0.000 2.331 219 N HA -0.134 4.605 4.740 -0.001 0.000 0.180 219 N C 1.391 176.984 175.510 0.138 0.000 1.019 219 N CA 0.969 54.078 53.050 0.099 0.000 0.881 219 N CB -0.271 38.270 38.487 0.090 0.000 0.972 219 N HN 0.347 nan 8.380 nan 0.000 0.435 220 W N 1.966 123.280 121.300 0.023 0.000 2.407 220 W HA -0.015 4.644 4.660 -0.002 0.000 0.305 220 W C 1.907 178.426 176.519 0.000 0.000 1.196 220 W CA 0.632 57.991 57.345 0.022 0.000 1.311 220 W CB -0.545 28.946 29.460 0.051 0.000 1.135 220 W HN -0.265 nan 8.180 nan 0.000 0.514 221 V N 1.797 121.629 119.914 -0.136 0.000 2.332 221 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 221 V C 2.519 178.425 176.094 -0.313 0.000 1.055 221 V CA 2.357 64.414 62.300 -0.405 0.000 1.038 221 V CB -1.814 29.902 31.823 -0.179 0.000 0.651 221 V HN 0.328 nan 8.190 nan 0.000 0.450 222 A N 0.388 123.118 122.820 -0.151 0.000 1.972 222 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 222 A C 2.207 179.715 177.584 -0.127 0.000 1.169 222 A CA 1.703 53.674 52.037 -0.109 0.000 0.635 222 A CB -0.870 18.104 19.000 -0.043 0.000 0.810 222 A HN 0.575 nan 8.150 nan 0.000 0.446 223 G N -1.011 107.702 108.800 -0.146 0.000 3.088 223 G HA2 0.243 4.202 3.960 -0.001 0.000 0.212 223 G HA3 0.243 4.202 3.960 -0.001 0.000 0.212 223 G C 1.163 175.949 174.900 -0.190 0.000 1.173 223 G CA 0.086 45.113 45.100 -0.122 0.000 0.779 223 G HN 0.410 nan 8.290 nan 0.000 0.540 224 L N 0.318 121.360 121.223 -0.302 0.000 2.201 224 L HA 0.025 4.365 4.340 -0.001 0.000 0.212 224 L C 1.596 178.354 176.870 -0.186 0.000 1.105 224 L CA 0.783 55.424 54.840 -0.331 0.000 0.775 224 L CB 0.195 41.972 42.059 -0.470 0.000 0.913 224 L HN 0.252 nan 8.230 nan 0.000 0.440 225 V N -3.186 116.644 119.914 -0.140 0.000 2.711 225 V HA 0.820 4.939 4.120 -0.001 0.000 0.335 225 V C -0.040 176.022 176.094 -0.055 0.000 1.235 225 V CA -0.019 62.229 62.300 -0.087 0.000 1.250 225 V CB 0.002 31.777 31.823 -0.079 0.000 1.469 225 V HN 0.248 nan 8.190 nan 0.000 0.646 226 G N 0.000 108.769 108.800 -0.051 0.000 5.446 226 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 226 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 226 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925