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 1dru_1_A DATA FIRST_RESID 4 DATA SEQUENCE ANIRVAIAGA GGRMGRQLIQ AALALEGVQL GAALEREGSS LLGSDAGELA DATA SEQUENCE GAGKTGVTVQ SSLDAVKDDF DVFIDFTRPE GTLNHLAFCR QHGKGMVIGT DATA SEQUENCE TGFDEAGKQA IRDAAADIAI VFAANFSVGV NVMLKLLEKA AKVMGDYTDI DATA SEQUENCE EIIEAHHRHK VDAPSGTALA MGEAIAHALD KDLKDCAVYS REGHTGERVP DATA SEQUENCE GTIGFATVRA GDIVGEHTAM FADIGERLEI THKASSRMTF ANGAVRSALW DATA SEQUENCE LSGKESGLFD MRDVLDLNNL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.592 177.584 0.014 0.000 1.274 4 A CA 0.000 52.044 52.037 0.011 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 N N -0.946 117.765 118.700 0.019 0.000 3.600 5 N HA 0.563 5.302 4.740 -0.001 0.000 0.351 5 N C -0.232 175.295 175.510 0.028 0.000 1.614 5 N CA -0.936 52.127 53.050 0.021 0.000 0.664 5 N CB 0.159 38.659 38.487 0.022 0.000 2.485 5 N HN 0.080 nan 8.380 nan 0.000 0.629 6 I N 2.320 122.910 120.570 0.034 0.000 3.173 6 I HA -0.278 3.892 4.170 -0.001 0.000 0.282 6 I C 0.106 176.257 176.117 0.057 0.000 0.998 6 I CA 1.299 62.628 61.300 0.049 0.000 2.258 6 I CB -0.279 37.755 38.000 0.058 0.000 0.945 6 I HN 0.477 nan 8.210 nan 0.000 0.387 7 R N 6.487 127.031 120.500 0.074 0.000 2.536 7 R HA 0.748 5.088 4.340 -0.001 0.000 0.279 7 R C -0.551 175.829 176.300 0.134 0.000 1.001 7 R CA -0.791 55.362 56.100 0.088 0.000 1.027 7 R CB 1.585 31.942 30.300 0.095 0.000 1.096 7 R HN 0.447 nan 8.270 nan 0.000 0.502 8 V N -2.447 117.521 119.914 0.090 0.000 2.962 8 V HA 0.880 5.000 4.120 -0.001 0.000 0.313 8 V C -0.366 175.674 176.094 -0.090 0.000 1.099 8 V CA -1.227 61.099 62.300 0.044 0.000 0.971 8 V CB 1.813 33.623 31.823 -0.023 0.000 1.028 8 V HN 0.943 nan 8.190 nan 0.000 0.430 9 A N 3.699 126.289 122.820 -0.383 0.000 2.325 9 A HA 0.907 5.226 4.320 -0.001 0.000 0.333 9 A C -0.699 176.430 177.584 -0.759 0.000 1.155 9 A CA -0.661 50.972 52.037 -0.673 0.000 0.814 9 A CB 1.008 19.183 19.000 -1.376 0.000 1.206 9 A HN 0.800 nan 8.150 nan 0.000 0.482 10 I N 2.081 122.304 120.570 -0.579 0.000 2.405 10 I HA 0.406 4.575 4.170 -0.001 0.000 0.280 10 I C 0.742 176.588 176.117 -0.450 0.000 1.027 10 I CA -0.740 60.271 61.300 -0.481 0.000 1.161 10 I CB 0.124 37.962 38.000 -0.270 0.000 1.300 10 I HN 0.694 nan 8.210 nan 0.000 0.463 11 A N 3.835 126.321 122.820 -0.556 0.000 2.351 11 A HA 0.610 4.930 4.320 -0.001 0.000 0.257 11 A C 1.213 178.733 177.584 -0.107 0.000 1.087 11 A CA 0.482 52.344 52.037 -0.292 0.000 0.798 11 A CB 0.159 19.035 19.000 -0.207 0.000 1.033 11 A HN 1.425 nan 8.150 nan 0.000 0.488 12 G N -0.264 108.515 108.800 -0.034 0.000 2.137 12 G HA2 0.057 4.016 3.960 -0.001 0.000 0.237 12 G HA3 0.057 4.016 3.960 -0.001 0.000 0.237 12 G C 1.061 175.941 174.900 -0.033 0.000 1.002 12 G CA 0.924 46.026 45.100 0.003 0.000 0.702 12 G HN 2.084 nan 8.290 nan 0.000 0.515 13 A N -0.494 122.287 122.820 -0.064 0.000 2.159 13 A HA 0.214 4.534 4.320 -0.001 0.000 0.222 13 A C 2.396 179.949 177.584 -0.052 0.000 1.163 13 A CA 2.328 54.321 52.037 -0.073 0.000 0.664 13 A CB -0.302 18.643 19.000 -0.091 0.000 0.803 13 A HN 1.820 nan 8.150 nan 0.000 0.470 14 G N -1.772 107.007 108.800 -0.034 0.000 3.228 14 G HA2 0.438 4.398 3.960 -0.001 0.000 0.245 14 G HA3 0.438 4.398 3.960 -0.001 0.000 0.245 14 G C 0.635 175.522 174.900 -0.022 0.000 1.051 14 G CA 0.582 45.666 45.100 -0.027 0.000 0.809 14 G HN 0.741 nan 8.290 nan 0.000 0.531 15 G N 0.371 109.160 108.800 -0.018 0.000 2.599 15 G HA2 0.385 4.344 3.960 -0.001 0.000 0.264 15 G HA3 0.385 4.344 3.960 -0.001 0.000 0.264 15 G C 1.123 176.010 174.900 -0.020 0.000 1.200 15 G CA -0.020 45.074 45.100 -0.010 0.000 0.896 15 G HN 0.376 nan 8.290 nan 0.000 0.536 16 R N -0.443 120.048 120.500 -0.014 0.000 2.119 16 R HA -0.142 4.197 4.340 -0.001 0.000 0.246 16 R C 1.989 178.269 176.300 -0.034 0.000 1.146 16 R CA 1.962 58.051 56.100 -0.018 0.000 0.962 16 R CB -0.290 30.005 30.300 -0.008 0.000 0.863 16 R HN 0.407 nan 8.270 nan 0.000 0.442 17 M N 0.431 120.007 119.600 -0.039 0.000 2.236 17 M HA 0.127 4.606 4.480 -0.001 0.000 0.266 17 M C 2.378 178.571 176.300 -0.178 0.000 1.070 17 M CA 1.620 56.846 55.300 -0.123 0.000 1.137 17 M CB -1.085 31.426 32.600 -0.149 0.000 1.378 17 M HN 0.504 nan 8.290 nan 0.000 0.426 18 G N 0.161 108.893 108.800 -0.114 0.000 2.432 18 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 18 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 18 G C 1.814 176.643 174.900 -0.118 0.000 1.135 18 G CA 0.504 45.529 45.100 -0.126 0.000 0.767 18 G HN 0.406 nan 8.290 nan 0.000 0.550 19 R N -0.511 119.935 120.500 -0.089 0.000 2.066 19 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 19 R C 2.632 178.881 176.300 -0.085 0.000 1.131 19 R CA 1.444 57.498 56.100 -0.076 0.000 0.955 19 R CB -0.361 29.906 30.300 -0.055 0.000 0.851 19 R HN 0.312 nan 8.270 nan 0.000 0.432 20 Q N 0.859 120.603 119.800 -0.093 0.000 2.226 20 Q HA -0.053 4.286 4.340 -0.001 0.000 0.204 20 Q C 1.817 177.743 176.000 -0.123 0.000 0.975 20 Q CA 1.181 56.929 55.803 -0.091 0.000 0.866 20 Q CB -0.003 28.680 28.738 -0.091 0.000 0.915 20 Q HN 0.315 nan 8.270 nan 0.000 0.440 21 L N -0.804 120.319 121.223 -0.167 0.000 2.313 21 L HA -0.034 4.306 4.340 -0.001 0.000 0.214 21 L C 1.678 178.465 176.870 -0.139 0.000 1.119 21 L CA 0.343 55.065 54.840 -0.197 0.000 0.809 21 L CB -0.009 41.884 42.059 -0.277 0.000 0.933 21 L HN 0.280 nan 8.230 nan 0.000 0.449 22 I N -1.034 119.468 120.570 -0.113 0.000 2.339 22 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 22 I C 2.437 178.513 176.117 -0.069 0.000 1.096 22 I CA 0.941 62.187 61.300 -0.089 0.000 1.408 22 I CB -0.038 37.914 38.000 -0.079 0.000 1.092 22 I HN 0.186 nan 8.210 nan 0.000 0.423 23 Q N 0.631 120.393 119.800 -0.064 0.000 2.002 23 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 23 Q C 2.418 178.388 176.000 -0.049 0.000 0.988 23 Q CA 2.135 57.908 55.803 -0.049 0.000 0.843 23 Q CB -0.480 28.231 28.738 -0.045 0.000 0.908 23 Q HN 0.572 nan 8.270 nan 0.000 0.420 24 A N 0.792 123.576 122.820 -0.061 0.000 1.986 24 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 24 A C 2.191 179.749 177.584 -0.043 0.000 1.171 24 A CA 1.831 53.836 52.037 -0.053 0.000 0.640 24 A CB -0.829 18.132 19.000 -0.066 0.000 0.811 24 A HN 0.439 nan 8.150 nan 0.000 0.451 25 A N -0.282 122.508 122.820 -0.051 0.000 1.855 25 A HA 0.135 4.455 4.320 -0.001 0.000 0.213 25 A C 2.110 179.679 177.584 -0.025 0.000 1.195 25 A CA 1.144 53.158 52.037 -0.039 0.000 0.610 25 A CB -0.618 18.351 19.000 -0.052 0.000 0.837 25 A HN 0.443 nan 8.150 nan 0.000 0.444 26 L N -0.442 120.763 121.223 -0.028 0.000 1.934 26 L HA -0.283 4.057 4.340 -0.001 0.000 0.227 26 L C 3.047 179.908 176.870 -0.014 0.000 1.084 26 L CA 1.516 56.344 54.840 -0.020 0.000 0.790 26 L CB -1.073 40.972 42.059 -0.023 0.000 0.896 26 L HN 0.430 nan 8.230 nan 0.000 0.437 27 A N -0.390 122.420 122.820 -0.016 0.000 1.968 27 A HA -0.246 4.074 4.320 -0.001 0.000 0.227 27 A C 1.371 178.950 177.584 -0.007 0.000 1.381 27 A CA 1.619 53.649 52.037 -0.013 0.000 0.697 27 A CB -1.122 17.867 19.000 -0.018 0.000 0.836 27 A HN 0.297 nan 8.150 nan 0.000 0.497 28 L N -0.069 121.150 121.223 -0.006 0.000 2.439 28 L HA 0.245 4.584 4.340 -0.001 0.000 0.269 28 L C 0.471 177.346 176.870 0.007 0.000 1.179 28 L CA 0.272 55.114 54.840 0.004 0.000 0.828 28 L CB 0.992 43.056 42.059 0.009 0.000 1.106 28 L HN 0.644 nan 8.230 nan 0.000 0.467 29 E N 1.631 121.838 120.200 0.013 0.000 2.204 29 E HA 0.471 4.821 4.350 -0.001 0.000 0.276 29 E C 0.513 177.126 176.600 0.020 0.000 0.974 29 E CA 0.240 56.648 56.400 0.014 0.000 0.815 29 E CB 1.013 30.721 29.700 0.012 0.000 1.119 29 E HN 0.808 nan 8.360 nan 0.000 0.393 30 G N 2.196 111.008 108.800 0.019 0.000 2.141 30 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.231 30 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.231 30 G C -0.324 174.593 174.900 0.029 0.000 0.984 30 G CA 0.079 45.193 45.100 0.024 0.000 0.660 30 G HN 1.088 nan 8.290 nan 0.000 0.525 31 V N -2.342 117.587 119.914 0.024 0.000 2.733 31 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 31 V C -0.523 175.581 176.094 0.017 0.000 1.084 31 V CA -1.042 61.274 62.300 0.026 0.000 0.905 31 V CB 1.502 33.341 31.823 0.026 0.000 1.010 31 V HN 0.472 nan 8.190 nan 0.000 0.424 32 Q N 3.809 123.621 119.800 0.021 0.000 2.301 32 Q HA 0.709 5.048 4.340 -0.001 0.000 0.267 32 Q C -0.908 175.100 176.000 0.013 0.000 1.035 32 Q CA -1.078 54.734 55.803 0.015 0.000 0.856 32 Q CB 2.806 31.554 28.738 0.017 0.000 1.337 32 Q HN 0.731 nan 8.270 nan 0.000 0.450 33 L N 2.296 123.520 121.223 0.002 0.000 2.356 33 L HA 0.316 4.655 4.340 -0.001 0.000 0.282 33 L C 0.711 177.585 176.870 0.007 0.000 1.132 33 L CA 0.599 55.433 54.840 -0.010 0.000 0.923 33 L CB -0.008 42.036 42.059 -0.025 0.000 1.278 33 L HN 0.899 nan 8.230 nan 0.000 0.436 34 G N 3.696 112.518 108.800 0.037 0.000 2.424 34 G HA2 0.277 4.237 3.960 -0.001 0.000 0.214 34 G HA3 0.277 4.237 3.960 -0.001 0.000 0.214 34 G C 0.330 175.268 174.900 0.064 0.000 1.202 34 G CA 0.612 45.760 45.100 0.079 0.000 0.793 34 G HN 0.802 nan 8.290 nan 0.000 0.534 35 A N -1.344 121.490 122.820 0.023 0.000 2.469 35 A HA 0.829 5.149 4.320 -0.001 0.000 0.299 35 A C -0.837 176.667 177.584 -0.134 0.000 1.098 35 A CA 0.029 52.049 52.037 -0.028 0.000 0.737 35 A CB 1.713 20.726 19.000 0.020 0.000 1.312 35 A HN 1.353 nan 8.150 nan 0.000 0.414 36 A N 1.560 124.313 122.820 -0.112 0.000 2.702 36 A HA 0.607 4.927 4.320 -0.001 0.000 0.305 36 A C -0.734 176.781 177.584 -0.115 0.000 1.213 36 A CA -0.239 51.718 52.037 -0.134 0.000 0.745 36 A CB -0.124 18.822 19.000 -0.090 0.000 1.161 36 A HN 0.716 nan 8.150 nan 0.000 0.445 37 L N 1.165 122.291 121.223 -0.162 0.000 2.421 37 L HA 0.668 5.008 4.340 -0.001 0.000 0.263 37 L C 0.517 177.349 176.870 -0.062 0.000 1.122 37 L CA -0.452 54.329 54.840 -0.097 0.000 0.804 37 L CB 1.016 43.015 42.059 -0.101 0.000 1.150 37 L HN 0.599 nan 8.230 nan 0.000 0.457 38 E N 0.674 120.864 120.200 -0.016 0.000 2.460 38 E HA 0.371 4.721 4.350 -0.001 0.000 0.277 38 E C -1.367 175.254 176.600 0.034 0.000 1.010 38 E CA -0.799 55.604 56.400 0.005 0.000 0.838 38 E CB 2.377 32.074 29.700 -0.005 0.000 1.448 38 E HN 0.511 nan 8.360 nan 0.000 0.462 39 R N 0.366 120.891 120.500 0.041 0.000 2.532 39 R HA 0.404 4.743 4.340 -0.001 0.000 0.272 39 R C -0.361 175.961 176.300 0.036 0.000 1.032 39 R CA -0.620 55.511 56.100 0.052 0.000 1.089 39 R CB 0.396 30.730 30.300 0.057 0.000 1.098 39 R HN 0.328 nan 8.270 nan 0.000 0.526 40 E N 0.349 120.572 120.200 0.038 0.000 2.265 40 E HA 0.340 4.689 4.350 -0.001 0.000 0.272 40 E C 0.558 177.172 176.600 0.023 0.000 1.067 40 E CA 0.219 56.636 56.400 0.029 0.000 0.900 40 E CB 0.864 30.584 29.700 0.033 0.000 1.017 40 E HN 0.908 nan 8.360 nan 0.000 0.431 41 G N 2.568 111.379 108.800 0.017 0.000 2.797 41 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.195 41 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.195 41 G C 0.476 175.382 174.900 0.010 0.000 1.026 41 G CA -0.091 45.017 45.100 0.013 0.000 0.759 41 G HN 1.011 nan 8.290 nan 0.000 0.475 42 S N 0.289 115.995 115.700 0.010 0.000 2.626 42 S HA 0.611 5.080 4.470 -0.001 0.000 0.257 42 S C 1.784 176.386 174.600 0.004 0.000 1.288 42 S CA 1.130 59.334 58.200 0.006 0.000 0.980 42 S CB 1.106 64.309 63.200 0.006 0.000 0.975 42 S HN 1.657 nan 8.310 nan 0.000 0.577 43 S N 0.025 115.726 115.700 0.001 0.000 2.727 43 S HA 0.262 4.732 4.470 -0.001 0.000 0.226 43 S C 1.079 175.678 174.600 -0.000 0.000 0.963 43 S CA -0.072 58.129 58.200 0.000 0.000 0.950 43 S CB -1.018 62.181 63.200 -0.002 0.000 0.779 43 S HN 0.813 nan 8.310 nan 0.000 0.532 44 L N 1.101 122.325 121.223 0.001 0.000 4.328 44 L HA -0.162 4.178 4.340 -0.001 0.000 0.496 44 L C -0.439 176.428 176.870 -0.005 0.000 1.047 44 L CA 0.016 54.856 54.840 -0.000 0.000 0.733 44 L CB -2.083 39.978 42.059 0.004 0.000 1.714 44 L HN 0.412 nan 8.230 nan 0.000 0.812 45 L N 0.281 121.500 121.223 -0.007 0.000 3.435 45 L HA -0.120 4.219 4.340 -0.001 0.000 0.345 45 L C 1.746 178.609 176.870 -0.011 0.000 0.884 45 L CA 1.372 56.206 54.840 -0.009 0.000 0.973 45 L CB -2.037 40.014 42.059 -0.013 0.000 1.572 45 L HN 0.593 nan 8.230 nan 0.000 0.530 46 G N 3.454 112.249 108.800 -0.008 0.000 2.580 46 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.289 46 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.289 46 G C 0.750 175.644 174.900 -0.010 0.000 0.118 46 G CA 0.262 45.357 45.100 -0.008 0.000 1.158 46 G HN 1.130 nan 8.290 nan 0.000 0.544 47 S N 1.606 117.301 115.700 -0.008 0.000 3.478 47 S HA 0.292 4.762 4.470 -0.001 0.000 0.403 47 S C 1.448 176.040 174.600 -0.014 0.000 0.835 47 S CA 1.758 59.952 58.200 -0.009 0.000 2.026 47 S CB -1.510 61.687 63.200 -0.004 0.000 1.111 47 S HN 2.451 nan 8.310 nan 0.000 0.648 48 D N 1.563 121.951 120.400 -0.020 0.000 3.229 48 D HA 0.188 4.828 4.640 -0.001 0.000 0.214 48 D C 0.598 176.885 176.300 -0.022 0.000 1.556 48 D CA 1.834 55.818 54.000 -0.026 0.000 1.086 48 D CB -1.628 39.155 40.800 -0.028 0.000 0.676 48 D HN 2.428 nan 8.370 nan 0.000 0.791 49 A N -4.270 118.535 122.820 -0.025 0.000 6.031 49 A HA 0.447 4.767 4.320 -0.001 0.000 0.229 49 A C 2.395 179.964 177.584 -0.025 0.000 2.359 49 A CA 1.830 53.854 52.037 -0.022 0.000 0.699 49 A CB -1.629 nan 19.000 nan 0.000 0.885 49 A HN 2.674 nan 8.150 nan 0.000 0.341 50 G N -1.082 107.705 108.800 -0.021 0.000 2.625 50 G HA2 0.285 4.245 3.960 -0.001 0.000 0.214 50 G HA3 0.285 4.245 3.960 -0.001 0.000 0.214 50 G C 1.355 176.243 174.900 -0.020 0.000 1.132 50 G CA 2.192 47.280 45.100 -0.021 0.000 0.782 50 G HN 1.967 nan 8.290 nan 0.000 0.538 51 E N 1.099 121.288 120.200 -0.019 0.000 2.063 51 E HA -0.230 4.119 4.350 -0.001 0.000 0.221 51 E C 2.245 178.833 176.600 -0.021 0.000 1.052 51 E CA 1.517 57.907 56.400 -0.018 0.000 0.891 51 E CB -0.672 29.018 29.700 -0.018 0.000 0.792 51 E HN 0.413 nan 8.360 nan 0.000 0.482 52 L N -0.587 120.620 121.223 -0.026 0.000 1.960 52 L HA 0.158 4.497 4.340 -0.001 0.000 0.209 52 L C 2.824 179.674 176.870 -0.032 0.000 1.090 52 L CA 0.796 55.618 54.840 -0.030 0.000 0.759 52 L CB -0.591 41.446 42.059 -0.037 0.000 0.892 52 L HN 0.452 nan 8.230 nan 0.000 0.436 53 A N 0.576 123.373 122.820 -0.038 0.000 2.081 53 A HA 0.108 4.427 4.320 -0.001 0.000 0.213 53 A C 1.610 179.175 177.584 -0.031 0.000 1.374 53 A CA 0.722 52.735 52.037 -0.040 0.000 1.203 53 A CB -1.685 17.287 19.000 -0.047 0.000 0.786 53 A HN 0.752 nan 8.150 nan 0.000 0.535 54 G N -1.717 107.067 108.800 -0.026 0.000 2.291 54 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.287 54 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.287 54 G C 0.792 175.680 174.900 -0.020 0.000 0.998 54 G CA 1.192 46.280 45.100 -0.021 0.000 0.728 54 G HN 1.506 nan 8.290 nan 0.000 0.519 55 A N -0.592 122.214 122.820 -0.022 0.000 2.918 55 A HA 0.807 5.127 4.320 -0.001 0.000 0.217 55 A C 2.004 179.578 177.584 -0.017 0.000 1.936 55 A CA 1.002 53.027 52.037 -0.021 0.000 0.878 55 A CB -0.610 18.376 19.000 -0.024 0.000 1.828 55 A HN 1.325 nan 8.150 nan 0.000 0.716 56 G N -2.361 106.429 108.800 -0.016 0.000 2.620 56 G HA2 0.313 4.273 3.960 -0.001 0.000 0.180 56 G HA3 0.313 4.273 3.960 -0.001 0.000 0.180 56 G C 1.057 175.949 174.900 -0.013 0.000 1.545 56 G CA 2.977 48.069 45.100 -0.013 0.000 0.866 56 G HN 1.378 nan 8.290 nan 0.000 0.432 57 K N -2.487 117.906 120.400 -0.012 0.000 3.019 57 K HA 0.397 4.716 4.320 -0.001 0.000 0.192 57 K C 0.749 177.342 176.600 -0.012 0.000 1.680 57 K CA 1.382 57.662 56.287 -0.011 0.000 1.375 57 K CB -0.630 31.865 32.500 -0.008 0.000 1.968 57 K HN 1.832 nan 8.250 nan 0.000 0.624 58 T N -1.058 113.490 114.554 -0.010 0.000 0.582 58 T HA -0.076 4.274 4.350 -0.001 0.000 0.769 58 T C 1.116 175.811 174.700 -0.007 0.000 0.992 58 T CA 0.505 62.599 62.100 -0.010 0.000 4.053 58 T CB -1.640 67.219 68.868 -0.014 0.000 2.289 58 T HN 1.567 nan 8.240 nan 0.000 0.395 59 G N 1.688 110.486 108.800 -0.004 0.000 2.601 59 G HA2 0.220 4.180 3.960 -0.001 0.000 0.214 59 G HA3 0.220 4.180 3.960 -0.001 0.000 0.214 59 G C 0.571 175.470 174.900 -0.001 0.000 1.132 59 G CA 0.371 45.470 45.100 -0.002 0.000 0.761 59 G HN 1.120 nan 8.290 nan 0.000 0.550 60 V N 1.964 121.876 119.914 -0.005 0.000 2.389 60 V HA 0.372 4.492 4.120 -0.001 0.000 0.264 60 V C 0.437 176.524 176.094 -0.012 0.000 1.049 60 V CA -0.144 62.152 62.300 -0.007 0.000 0.932 60 V CB 0.604 32.419 31.823 -0.012 0.000 1.011 60 V HN 0.338 nan 8.190 nan 0.000 0.475 61 T N 2.074 116.623 114.554 -0.008 0.000 2.829 61 T HA 0.603 4.953 4.350 -0.001 0.000 0.280 61 T C -0.244 174.449 174.700 -0.013 0.000 0.999 61 T CA -0.701 61.393 62.100 -0.010 0.000 0.983 61 T CB 1.667 70.534 68.868 -0.003 0.000 0.968 61 T HN 0.560 nan 8.240 nan 0.000 0.446 62 V N 2.455 122.358 119.914 -0.019 0.000 2.872 62 V HA 0.331 4.451 4.120 -0.001 0.000 0.307 62 V C -0.308 175.780 176.094 -0.011 0.000 1.072 62 V CA 0.571 62.856 62.300 -0.024 0.000 1.148 62 V CB 0.581 32.388 31.823 -0.027 0.000 0.954 62 V HN 1.072 nan 8.190 nan 0.000 0.490 63 Q N 2.816 122.609 119.800 -0.012 0.000 3.093 63 Q HA 0.566 4.905 4.340 -0.001 0.000 0.330 63 Q C -0.071 175.936 176.000 0.013 0.000 0.947 63 Q CA -0.373 55.434 55.803 0.006 0.000 0.801 63 Q CB 2.299 31.046 28.738 0.015 0.000 1.470 63 Q HN 0.764 nan 8.270 nan 0.000 0.498 64 S N -0.779 114.938 115.700 0.029 0.000 2.820 64 S HA 0.159 4.629 4.470 -0.001 0.000 0.265 64 S C -0.470 174.166 174.600 0.061 0.000 1.043 64 S CA -0.094 58.132 58.200 0.044 0.000 1.245 64 S CB 1.114 64.338 63.200 0.041 0.000 1.187 64 S HN 0.313 nan 8.310 nan 0.000 0.673 65 S N 2.766 118.502 115.700 0.061 0.000 2.594 65 S HA 0.408 4.878 4.470 -0.001 0.000 0.322 65 S C 0.903 175.556 174.600 0.089 0.000 1.085 65 S CA -0.549 57.703 58.200 0.087 0.000 1.116 65 S CB 0.267 63.522 63.200 0.092 0.000 0.979 65 S HN 0.164 nan 8.310 nan 0.000 0.465 66 L N 3.930 125.196 121.223 0.071 0.000 2.051 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.214 66 L C 1.971 178.921 176.870 0.133 0.000 1.076 66 L CA 2.419 57.187 54.840 -0.121 0.000 0.758 66 L CB -1.023 40.878 42.059 -0.264 0.000 0.890 66 L HN 0.801 nan 8.230 nan 0.000 0.433 67 D N -1.223 119.453 120.400 0.460 0.000 2.289 67 D HA -0.052 4.587 4.640 -0.001 0.000 0.207 67 D C 2.074 178.505 176.300 0.219 0.000 0.966 67 D CA 0.832 55.103 54.000 0.451 0.000 0.868 67 D CB 0.279 41.250 40.800 0.285 0.000 0.943 67 D HN 0.261 nan 8.370 nan 0.000 0.514 68 A N -0.213 122.706 122.820 0.166 0.000 2.024 68 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 68 A C 2.074 179.721 177.584 0.104 0.000 1.164 68 A CA 1.270 53.372 52.037 0.108 0.000 0.643 68 A CB -0.174 18.878 19.000 0.087 0.000 0.806 68 A HN 0.289 nan 8.150 nan 0.000 0.451 69 V N -0.523 119.477 119.914 0.143 0.000 3.432 69 V HA -0.043 4.076 4.120 -0.001 0.000 0.298 69 V C 1.784 177.971 176.094 0.155 0.000 1.464 69 V CA 0.810 63.212 62.300 0.171 0.000 1.046 69 V CB 0.188 32.153 31.823 0.236 0.000 0.887 69 V HN 0.788 nan 8.190 nan 0.000 0.441 70 K N 0.232 120.708 120.400 0.127 0.000 2.189 70 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 70 K C 1.229 177.671 176.600 -0.263 0.000 1.046 70 K CA 2.392 58.662 56.287 -0.029 0.000 0.928 70 K CB -0.202 32.337 32.500 0.064 0.000 0.720 70 K HN 0.351 nan 8.250 nan 0.000 0.458 71 D N 0.437 120.757 120.400 -0.134 0.000 2.354 71 D HA -0.020 4.620 4.640 -0.001 0.000 0.209 71 D C 0.631 176.857 176.300 -0.123 0.000 1.015 71 D CA 0.453 54.372 54.000 -0.136 0.000 0.867 71 D CB 0.160 40.921 40.800 -0.064 0.000 0.933 71 D HN 0.229 nan 8.370 nan 0.000 0.520 72 D N 0.085 120.441 120.400 -0.073 0.000 2.348 72 D HA -0.002 4.638 4.640 -0.001 0.000 0.216 72 D C 0.545 176.904 176.300 0.097 0.000 0.970 72 D CA 0.503 54.522 54.000 0.032 0.000 0.889 72 D CB 0.164 41.039 40.800 0.124 0.000 0.912 72 D HN 0.316 nan 8.370 nan 0.000 0.524 73 F N -2.212 117.752 119.950 0.023 0.000 2.662 73 F HA 0.495 5.021 4.527 -0.001 0.000 0.312 73 F C -0.151 175.682 175.800 0.054 0.000 1.113 73 F CA -1.098 56.916 58.000 0.024 0.000 0.951 73 F CB 1.015 40.019 39.000 0.006 0.000 1.344 73 F HN -0.407 nan 8.300 nan 0.000 0.462 74 D N 0.102 120.621 120.400 0.197 0.000 2.470 74 D HA 0.289 4.929 4.640 -0.001 0.000 0.238 74 D C -0.585 175.909 176.300 0.323 0.000 1.054 74 D CA 0.655 54.729 54.000 0.123 0.000 0.896 74 D CB 1.366 42.226 40.800 0.099 0.000 1.118 74 D HN 0.270 nan 8.370 nan 0.000 0.497 75 V N 0.850 121.032 119.914 0.447 0.000 2.789 75 V HA 0.406 4.525 4.120 -0.001 0.000 0.311 75 V C -1.524 174.752 176.094 0.303 0.000 1.073 75 V CA -1.012 61.508 62.300 0.367 0.000 0.921 75 V CB 2.576 34.536 31.823 0.228 0.000 1.009 75 V HN -0.033 nan 8.190 nan 0.000 0.426 76 F N 5.208 125.211 119.950 0.088 0.000 2.444 76 F HA 0.697 5.224 4.527 -0.001 0.000 0.342 76 F C -0.314 175.451 175.800 -0.058 0.000 1.121 76 F CA -0.684 57.227 58.000 -0.147 0.000 0.997 76 F CB 1.099 39.989 39.000 -0.184 0.000 1.130 76 F HN 0.293 nan 8.300 nan 0.000 0.454 77 I N 5.309 125.682 120.570 -0.329 0.000 2.362 77 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 77 I C -1.118 174.984 176.117 -0.025 0.000 0.994 77 I CA -0.666 60.601 61.300 -0.055 0.000 1.158 77 I CB 1.623 39.595 38.000 -0.046 0.000 1.315 77 I HN 0.423 nan 8.210 nan 0.000 0.451 78 D N 6.737 127.269 120.400 0.220 0.000 2.549 78 D HA 0.409 5.048 4.640 -0.001 0.000 0.251 78 D C -1.413 175.009 176.300 0.203 0.000 1.153 78 D CA -0.280 53.879 54.000 0.266 0.000 0.861 78 D CB 1.486 42.494 40.800 0.346 0.000 1.207 78 D HN 0.181 nan 8.370 nan 0.000 0.543 79 F N 2.574 122.549 119.950 0.043 0.000 2.660 79 F HA 0.219 4.746 4.527 -0.001 0.000 0.352 79 F C 1.126 176.954 175.800 0.045 0.000 1.257 79 F CA -0.520 57.508 58.000 0.046 0.000 1.200 79 F CB 1.081 40.079 39.000 -0.003 0.000 1.473 79 F HN 0.187 nan 8.300 nan 0.000 0.561 80 T N -1.595 113.070 114.554 0.185 0.000 1.812 80 T HA 0.665 5.014 4.350 -0.001 0.000 0.173 80 T C -0.179 174.556 174.700 0.058 0.000 0.710 80 T CA -0.484 61.697 62.100 0.136 0.000 1.065 80 T CB 0.971 69.949 68.868 0.184 0.000 3.214 80 T HN 0.010 nan 8.240 nan 0.000 0.403 81 R N 1.356 121.878 120.500 0.037 0.000 2.744 81 R HA 0.643 4.983 4.340 -0.001 0.000 0.279 81 R C -2.368 173.867 176.300 -0.108 0.000 0.977 81 R CA -2.682 53.380 56.100 -0.064 0.000 0.906 81 R CB 1.506 31.777 30.300 -0.047 0.000 1.197 81 R HN 0.216 nan 8.270 nan 0.000 0.463 82 P HA -0.240 nan 4.420 nan 0.000 0.216 82 P C 0.441 177.726 177.300 -0.026 0.000 1.154 82 P CA 1.496 64.334 63.100 -0.437 0.000 0.865 82 P CB 0.378 31.715 31.700 -0.605 0.000 0.789 83 E N -1.042 119.120 120.200 -0.063 0.000 2.047 83 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 83 E C 2.362 178.921 176.600 -0.068 0.000 0.987 83 E CA 1.703 58.081 56.400 -0.037 0.000 0.799 83 E CB -1.648 28.024 29.700 -0.046 0.000 0.752 83 E HN 0.197 nan 8.360 nan 0.000 0.449 84 G N 1.498 110.254 108.800 -0.072 0.000 2.446 84 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 84 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 84 G C 1.701 176.374 174.900 -0.379 0.000 1.168 84 G CA 1.815 46.804 45.100 -0.185 0.000 0.771 84 G HN 0.289 nan 8.290 nan 0.000 0.551 85 T N 1.572 116.136 114.554 0.016 0.000 2.635 85 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 85 T C 2.400 177.102 174.700 0.002 0.000 1.040 85 T CA 1.287 63.490 62.100 0.172 0.000 1.156 85 T CB -0.388 68.720 68.868 0.399 0.000 0.863 85 T HN 0.151 nan 8.240 nan 0.000 0.430 86 L N 1.007 122.245 121.223 0.026 0.000 2.081 86 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 86 L C 2.628 179.444 176.870 -0.089 0.000 1.080 86 L CA 1.042 55.870 54.840 -0.020 0.000 0.754 86 L CB -0.591 41.483 42.059 0.025 0.000 0.893 86 L HN 0.249 nan 8.230 nan 0.000 0.433 87 N N -1.003 117.583 118.700 -0.190 0.000 2.062 87 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 87 N C 1.820 177.246 175.510 -0.140 0.000 1.042 87 N CA 1.285 54.221 53.050 -0.190 0.000 0.845 87 N CB -0.539 37.788 38.487 -0.266 0.000 1.024 87 N HN 0.355 nan 8.380 nan 0.000 0.424 88 H N 0.851 119.852 119.070 -0.114 0.000 2.390 88 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 88 H C 2.180 177.366 175.328 -0.237 0.000 1.106 88 H CA 0.687 56.527 56.048 -0.346 0.000 1.297 88 H CB -0.727 28.671 29.762 -0.607 0.000 1.375 88 H HN 0.155 nan 8.280 nan 0.000 0.509 89 L N 0.755 121.954 121.223 -0.040 0.000 2.042 89 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 89 L C 2.506 179.376 176.870 0.001 0.000 1.076 89 L CA 1.802 56.619 54.840 -0.038 0.000 0.749 89 L CB -0.581 41.435 42.059 -0.071 0.000 0.893 89 L HN 0.212 nan 8.230 nan 0.000 0.432 90 A N -1.069 121.759 122.820 0.013 0.000 1.898 90 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 90 A C 2.185 179.818 177.584 0.082 0.000 1.181 90 A CA 1.620 53.669 52.037 0.020 0.000 0.620 90 A CB -1.046 17.957 19.000 0.005 0.000 0.819 90 A HN 0.532 nan 8.150 nan 0.000 0.442 91 F N 0.868 120.813 119.950 -0.008 0.000 2.084 91 F HA -0.212 4.315 4.527 -0.001 0.000 0.296 91 F C 2.520 178.408 175.800 0.147 0.000 1.111 91 F CA 1.455 59.514 58.000 0.098 0.000 1.224 91 F CB -0.852 38.224 39.000 0.127 0.000 0.991 91 F HN 0.332 nan 8.300 nan 0.000 0.471 92 C N 0.846 120.428 119.300 0.469 0.000 2.413 92 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 92 C C 2.849 177.971 174.990 0.220 0.000 1.265 92 C CA 1.200 60.444 59.018 0.376 0.000 1.752 92 C CB -1.522 26.340 27.740 0.202 0.000 1.998 92 C HN 0.495 nan 8.230 nan 0.000 0.489 93 R N 0.619 121.180 120.500 0.102 0.000 2.091 93 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 93 R C 2.405 178.671 176.300 -0.056 0.000 1.136 93 R CA 1.573 57.684 56.100 0.017 0.000 0.959 93 R CB -0.417 29.872 30.300 -0.018 0.000 0.856 93 R HN 0.446 nan 8.270 nan 0.000 0.437 94 Q N 0.949 120.648 119.800 -0.168 0.000 1.985 94 Q HA -0.147 4.193 4.340 -0.001 0.000 0.207 94 Q C -0.118 175.635 176.000 -0.412 0.000 0.996 94 Q CA 1.805 57.354 55.803 -0.423 0.000 0.851 94 Q CB -0.385 27.852 28.738 -0.835 0.000 0.921 94 Q HN 0.573 nan 8.270 nan 0.000 0.418 95 H N -1.127 117.930 119.070 -0.021 0.000 2.685 95 H HA 0.513 5.069 4.556 -0.001 0.000 0.286 95 H C 0.186 175.553 175.328 0.066 0.000 1.102 95 H CA -0.122 55.931 56.048 0.008 0.000 1.254 95 H CB 0.510 30.273 29.762 0.002 0.000 1.397 95 H HN 0.261 nan 8.280 nan 0.000 0.473 96 G N 3.011 111.881 108.800 0.116 0.000 2.515 96 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.293 96 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.293 96 G C -0.067 174.922 174.900 0.148 0.000 0.686 96 G CA 0.195 45.359 45.100 0.107 0.000 1.463 96 G HN 0.439 nan 8.290 nan 0.000 0.310 97 K N 1.464 121.986 120.400 0.204 0.000 2.463 97 K HA 0.535 4.855 4.320 -0.001 0.000 0.255 97 K C 0.652 177.407 176.600 0.258 0.000 0.942 97 K CA -0.211 56.237 56.287 0.269 0.000 0.814 97 K CB 1.667 34.423 32.500 0.427 0.000 1.122 97 K HN 0.396 nan 8.250 nan 0.000 0.425 98 G N 3.506 112.454 108.800 0.248 0.000 2.491 98 G HA2 0.309 4.268 3.960 -0.001 0.000 0.242 98 G HA3 0.309 4.268 3.960 -0.001 0.000 0.242 98 G C -0.301 174.762 174.900 0.272 0.000 1.266 98 G CA -0.348 44.893 45.100 0.235 0.000 0.844 98 G HN 0.429 nan 8.290 nan 0.000 0.571 99 M N 1.236 120.982 119.600 0.243 0.000 2.465 99 M HA 0.375 4.855 4.480 -0.001 0.000 0.316 99 M C -1.018 175.442 176.300 0.267 0.000 1.121 99 M CA -0.898 54.555 55.300 0.256 0.000 0.934 99 M CB 2.329 35.040 32.600 0.185 0.000 1.692 99 M HN 0.107 nan 8.290 nan 0.000 0.444 100 V N 4.543 124.609 119.914 0.254 0.000 2.357 100 V HA 0.498 4.618 4.120 -0.001 0.000 0.284 100 V C -0.236 175.971 176.094 0.188 0.000 1.018 100 V CA -0.421 62.025 62.300 0.242 0.000 0.841 100 V CB 1.564 33.490 31.823 0.170 0.000 0.991 100 V HN 0.684 nan 8.190 nan 0.000 0.437 101 I N 4.082 124.800 120.570 0.246 0.000 2.362 101 I HA 0.526 4.696 4.170 -0.001 0.000 0.289 101 I C 0.991 177.192 176.117 0.141 0.000 0.994 101 I CA -0.218 61.185 61.300 0.171 0.000 1.158 101 I CB 1.809 39.930 38.000 0.201 0.000 1.315 101 I HN 0.694 nan 8.210 nan 0.000 0.451 102 G N 3.582 112.108 108.800 -0.457 0.000 3.528 102 G HA2 0.078 4.037 3.960 -0.001 0.000 0.266 102 G HA3 0.078 4.037 3.960 -0.001 0.000 0.266 102 G C 0.375 174.990 174.900 -0.476 0.000 1.004 102 G CA 0.037 44.738 45.100 -0.664 0.000 0.853 102 G HN 0.505 nan 8.290 nan 0.000 0.501 103 T N 2.075 116.526 114.554 -0.170 0.000 2.930 103 T HA 0.430 4.780 4.350 -0.001 0.000 0.306 103 T C 0.783 175.583 174.700 0.168 0.000 1.045 103 T CA 0.667 62.778 62.100 0.019 0.000 1.134 103 T CB 1.264 70.230 68.868 0.163 0.000 0.961 103 T HN 0.392 nan 8.240 nan 0.000 0.545 104 T N -1.186 113.367 114.554 -0.002 0.000 2.905 104 T HA 0.680 5.030 4.350 -0.001 0.000 0.283 104 T C 0.810 175.382 174.700 -0.213 0.000 1.031 104 T CA -0.225 61.888 62.100 0.021 0.000 1.002 104 T CB 1.603 70.483 68.868 0.021 0.000 1.200 104 T HN 1.107 nan 8.240 nan 0.000 0.560 105 G N 0.289 109.034 108.800 -0.091 0.000 2.165 105 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.226 105 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.226 105 G C -0.226 174.552 174.900 -0.203 0.000 1.035 105 G CA -0.408 44.612 45.100 -0.134 0.000 0.744 105 G HN 0.665 nan 8.290 nan 0.000 0.501 106 F N 1.164 121.143 119.950 0.048 0.000 2.435 106 F HA 0.480 5.006 4.527 -0.000 0.000 0.316 106 F C 1.195 177.006 175.800 0.018 0.000 1.220 106 F CA 0.420 58.436 58.000 0.027 0.000 1.241 106 F CB 0.518 39.535 39.000 0.029 0.000 1.234 106 F HN 0.329 nan 8.300 nan 0.000 0.569 107 D N -0.992 119.526 120.400 0.197 0.000 2.442 107 D HA 0.227 4.866 4.640 -0.001 0.000 0.254 107 D C 0.617 176.988 176.300 0.119 0.000 1.069 107 D CA -0.590 53.474 54.000 0.106 0.000 1.017 107 D CB 0.450 41.287 40.800 0.061 0.000 1.172 107 D HN 0.335 nan 8.370 nan 0.000 0.561 108 E N 0.069 120.312 120.200 0.071 0.000 2.171 108 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 108 E C 1.861 178.481 176.600 0.034 0.000 0.997 108 E CA 1.754 58.184 56.400 0.051 0.000 0.810 108 E CB -0.689 29.030 29.700 0.031 0.000 0.738 108 E HN 0.542 nan 8.360 nan 0.000 0.467 109 A N -0.166 122.676 122.820 0.036 0.000 1.930 109 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 109 A C 2.384 179.977 177.584 0.014 0.000 1.175 109 A CA 1.598 53.646 52.037 0.018 0.000 0.627 109 A CB -1.067 17.945 19.000 0.021 0.000 0.815 109 A HN 0.377 nan 8.150 nan 0.000 0.443 110 G N 0.100 108.943 108.800 0.071 0.000 2.552 110 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.216 110 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.216 110 G C 1.582 176.396 174.900 -0.143 0.000 1.240 110 G CA 1.351 46.510 45.100 0.098 0.000 0.796 110 G HN 0.480 nan 8.290 nan 0.000 0.568 111 K N -0.157 120.187 120.400 -0.093 0.000 2.160 111 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 111 K C 2.524 179.029 176.600 -0.158 0.000 1.047 111 K CA 1.482 57.666 56.287 -0.171 0.000 0.930 111 K CB -0.136 32.374 32.500 0.018 0.000 0.720 111 K HN 0.348 nan 8.250 nan 0.000 0.450 112 Q N 0.013 119.758 119.800 -0.092 0.000 2.172 112 Q HA 0.036 4.376 4.340 -0.001 0.000 0.200 112 Q C 1.743 177.680 176.000 -0.106 0.000 0.964 112 Q CA 1.560 57.317 55.803 -0.077 0.000 0.855 112 Q CB -0.171 28.543 28.738 -0.041 0.000 0.918 112 Q HN 0.297 nan 8.270 nan 0.000 0.444 113 A N 0.220 122.960 122.820 -0.134 0.000 1.873 113 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 113 A C 2.075 179.552 177.584 -0.180 0.000 1.186 113 A CA 1.281 53.237 52.037 -0.135 0.000 0.616 113 A CB -0.754 18.167 19.000 -0.132 0.000 0.823 113 A HN 0.436 nan 8.150 nan 0.000 0.442 114 I N -0.010 120.388 120.570 -0.287 0.000 2.074 114 I HA -0.407 3.763 4.170 -0.001 0.000 0.238 114 I C 2.723 178.708 176.117 -0.221 0.000 1.037 114 I CA 2.140 63.229 61.300 -0.351 0.000 1.301 114 I CB -0.416 37.201 38.000 -0.639 0.000 1.016 114 I HN 0.360 nan 8.210 nan 0.000 0.400 115 R N 0.366 120.763 120.500 -0.172 0.000 2.120 115 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 115 R C 1.662 177.904 176.300 -0.097 0.000 1.123 115 R CA 1.464 57.498 56.100 -0.110 0.000 0.975 115 R CB -0.614 29.643 30.300 -0.072 0.000 0.866 115 R HN 0.478 nan 8.270 nan 0.000 0.446 116 D N 1.112 121.453 120.400 -0.098 0.000 2.123 116 D HA -0.015 4.625 4.640 -0.001 0.000 0.200 116 D C 1.927 178.181 176.300 -0.077 0.000 0.976 116 D CA 1.306 55.260 54.000 -0.077 0.000 0.831 116 D CB -0.148 40.611 40.800 -0.068 0.000 0.974 116 D HN 0.202 nan 8.370 nan 0.000 0.469 117 A N 1.239 124.004 122.820 -0.092 0.000 1.978 117 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 117 A C 2.221 179.766 177.584 -0.064 0.000 1.170 117 A CA 1.807 53.799 52.037 -0.075 0.000 0.636 117 A CB -0.618 18.331 19.000 -0.086 0.000 0.810 117 A HN 0.213 nan 8.150 nan 0.000 0.448 118 A N -0.693 122.077 122.820 -0.085 0.000 2.285 118 A HA 0.208 4.527 4.320 -0.001 0.000 0.214 118 A C 1.908 179.445 177.584 -0.079 0.000 1.188 118 A CA 1.572 53.555 52.037 -0.090 0.000 0.707 118 A CB -0.621 18.303 19.000 -0.126 0.000 0.771 118 A HN 1.103 nan 8.150 nan 0.000 0.488 119 A N -1.705 121.080 122.820 -0.058 0.000 2.345 119 A HA 0.257 4.577 4.320 -0.001 0.000 0.225 119 A C 1.176 178.745 177.584 -0.026 0.000 1.243 119 A CA 0.672 52.682 52.037 -0.043 0.000 0.875 119 A CB 0.140 19.117 19.000 -0.038 0.000 0.929 119 A HN 0.362 nan 8.150 nan 0.000 0.502 120 D N -0.764 119.623 120.400 -0.021 0.000 2.457 120 D HA 0.221 4.861 4.640 -0.001 0.000 0.254 120 D C 0.513 176.821 176.300 0.012 0.000 1.097 120 D CA 0.552 54.547 54.000 -0.008 0.000 0.870 120 D CB 0.685 41.474 40.800 -0.018 0.000 1.253 120 D HN 0.599 nan 8.370 nan 0.000 0.500 121 I N -1.736 118.843 120.570 0.016 0.000 3.206 121 I HA 0.729 4.898 4.170 -0.001 0.000 0.313 121 I C -0.821 175.331 176.117 0.058 0.000 1.103 121 I CA -1.492 59.840 61.300 0.053 0.000 0.985 121 I CB 2.163 40.208 38.000 0.075 0.000 1.240 121 I HN -0.273 nan 8.210 nan 0.000 0.464 122 A N 3.191 126.081 122.820 0.116 0.000 2.276 122 A HA 0.855 5.175 4.320 -0.001 0.000 0.316 122 A C -0.735 176.982 177.584 0.221 0.000 1.229 122 A CA -0.399 51.745 52.037 0.179 0.000 0.851 122 A CB 0.173 19.340 19.000 0.278 0.000 1.165 122 A HN 0.600 nan 8.150 nan 0.000 0.513 123 I N 2.225 122.908 120.570 0.188 0.000 2.509 123 I HA 0.394 4.564 4.170 -0.001 0.000 0.293 123 I C -0.620 175.715 176.117 0.364 0.000 1.020 123 I CA -0.747 60.688 61.300 0.224 0.000 1.088 123 I CB 2.371 40.419 38.000 0.081 0.000 1.267 123 I HN 0.294 nan 8.210 nan 0.000 0.430 124 V N 6.022 126.194 119.914 0.429 0.000 2.347 124 V HA 0.392 4.512 4.120 -0.001 0.000 0.280 124 V C -0.863 175.521 176.094 0.483 0.000 1.021 124 V CA -0.543 62.037 62.300 0.466 0.000 0.847 124 V CB 1.273 33.380 31.823 0.473 0.000 0.990 124 V HN 0.436 nan 8.190 nan 0.000 0.444 125 F N 4.884 124.937 119.950 0.171 0.000 2.493 125 F HA 0.878 5.405 4.527 -0.001 0.000 0.329 125 F C -0.101 175.702 175.800 0.005 0.000 1.126 125 F CA -1.376 56.693 58.000 0.116 0.000 0.937 125 F CB 1.523 40.530 39.000 0.012 0.000 1.146 125 F HN 0.576 nan 8.300 nan 0.000 0.442 126 A N 3.881 126.536 122.820 -0.275 0.000 2.547 126 A HA 0.702 5.022 4.320 -0.001 0.000 0.297 126 A C -0.113 177.189 177.584 -0.470 0.000 1.056 126 A CA -0.119 51.538 52.037 -0.634 0.000 0.688 126 A CB 1.066 19.369 19.000 -1.161 0.000 1.282 126 A HN 1.265 nan 8.150 nan 0.000 0.400 127 A N 1.220 123.777 122.820 -0.438 0.000 1.930 127 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 127 A C 0.881 178.379 177.584 -0.144 0.000 1.175 127 A CA 1.742 53.633 52.037 -0.244 0.000 0.627 127 A CB -0.185 18.683 19.000 -0.220 0.000 0.815 127 A HN 0.798 nan 8.150 nan 0.000 0.443 128 N N -2.062 116.521 118.700 -0.194 0.000 2.371 128 N HA 0.423 5.162 4.740 -0.001 0.000 0.291 128 N C -1.493 173.974 175.510 -0.071 0.000 1.053 128 N CA -0.524 52.509 53.050 -0.027 0.000 0.870 128 N CB 1.273 39.752 38.487 -0.013 0.000 1.503 128 N HN 0.014 nan 8.380 nan 0.000 0.485 129 F N 0.716 120.849 119.950 0.305 0.000 2.668 129 F HA 0.234 4.761 4.527 -0.001 0.000 0.301 129 F C 1.270 177.233 175.800 0.272 0.000 1.106 129 F CA -0.216 57.953 58.000 0.282 0.000 1.289 129 F CB 0.402 39.635 39.000 0.388 0.000 1.006 129 F HN 0.327 nan 8.300 nan 0.000 0.535 130 S N -0.000 115.931 115.700 0.386 0.000 2.474 130 S HA 0.227 4.697 4.470 -0.001 0.000 0.276 130 S C 1.355 175.974 174.600 0.032 0.000 1.227 130 S CA -0.477 57.774 58.200 0.084 0.000 1.050 130 S CB 0.975 64.132 63.200 -0.072 0.000 0.939 130 S HN 0.051 nan 8.310 nan 0.000 0.490 131 V N 6.177 126.114 119.914 0.038 0.000 2.252 131 V HA -0.150 3.970 4.120 -0.001 0.000 0.249 131 V C 2.790 178.899 176.094 0.025 0.000 1.056 131 V CA 2.489 64.802 62.300 0.022 0.000 1.022 131 V CB -1.730 30.108 31.823 0.026 0.000 0.641 131 V HN 1.032 nan 8.190 nan 0.000 0.445 132 G N -0.072 108.783 108.800 0.093 0.000 2.649 132 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 132 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 132 G C 1.666 176.607 174.900 0.070 0.000 1.189 132 G CA 1.650 46.884 45.100 0.224 0.000 0.777 132 G HN 0.396 nan 8.290 nan 0.000 0.602 133 V N 1.276 121.023 119.914 -0.278 0.000 2.407 133 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 133 V C 2.605 178.620 176.094 -0.131 0.000 1.055 133 V CA 1.892 63.995 62.300 -0.327 0.000 1.049 133 V CB -0.404 31.209 31.823 -0.349 0.000 0.662 133 V HN 0.394 nan 8.190 nan 0.000 0.455 134 N N 0.006 118.651 118.700 -0.092 0.000 2.270 134 N HA -0.082 4.658 4.740 -0.001 0.000 0.181 134 N C 1.784 177.261 175.510 -0.055 0.000 1.016 134 N CA 1.256 54.255 53.050 -0.085 0.000 0.870 134 N CB 0.027 38.456 38.487 -0.097 0.000 0.979 134 N HN 0.380 nan 8.380 nan 0.000 0.431 135 V N 2.383 122.282 119.914 -0.025 0.000 2.307 135 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 135 V C 2.546 178.644 176.094 0.008 0.000 1.045 135 V CA 1.440 63.737 62.300 -0.005 0.000 1.024 135 V CB -0.590 31.242 31.823 0.016 0.000 0.651 135 V HN 0.311 nan 8.190 nan 0.000 0.449 136 M N -0.367 119.248 119.600 0.026 0.000 2.144 136 M HA -0.215 4.264 4.480 -0.001 0.000 0.260 136 M C 2.045 178.358 176.300 0.021 0.000 1.067 136 M CA 2.094 57.421 55.300 0.044 0.000 1.095 136 M CB -0.213 32.430 32.600 0.072 0.000 1.365 136 M HN 0.256 nan 8.290 nan 0.000 0.406 137 L N 0.948 122.162 121.223 -0.015 0.000 2.046 137 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 137 L C 2.543 179.401 176.870 -0.021 0.000 1.077 137 L CA 1.687 56.510 54.840 -0.027 0.000 0.747 137 L CB -1.384 40.637 42.059 -0.064 0.000 0.896 137 L HN 0.309 nan 8.230 nan 0.000 0.432 138 K N -0.162 120.222 120.400 -0.027 0.000 2.032 138 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 138 K C 2.145 178.744 176.600 -0.002 0.000 1.048 138 K CA 1.353 57.626 56.287 -0.022 0.000 0.927 138 K CB -0.571 31.915 32.500 -0.024 0.000 0.712 138 K HN 0.274 nan 8.250 nan 0.000 0.441 139 L N 0.286 121.515 121.223 0.009 0.000 2.042 139 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 139 L C 2.337 179.224 176.870 0.028 0.000 1.076 139 L CA 0.751 55.600 54.840 0.015 0.000 0.749 139 L CB -0.462 41.611 42.059 0.024 0.000 0.893 139 L HN 0.104 nan 8.230 nan 0.000 0.432 140 L N -0.259 121.007 121.223 0.071 0.000 2.265 140 L HA -0.170 4.169 4.340 -0.001 0.000 0.215 140 L C 2.371 179.319 176.870 0.130 0.000 1.117 140 L CA 1.500 56.434 54.840 0.157 0.000 0.782 140 L CB -0.604 41.540 42.059 0.142 0.000 0.914 140 L HN 0.238 nan 8.230 nan 0.000 0.441 141 E N -1.192 119.045 120.200 0.061 0.000 2.033 141 E HA -0.195 4.154 4.350 -0.001 0.000 0.189 141 E C 2.029 178.651 176.600 0.036 0.000 0.979 141 E CA 0.625 57.061 56.400 0.060 0.000 0.802 141 E CB 0.140 29.858 29.700 0.030 0.000 0.763 141 E HN 0.145 nan 8.360 nan 0.000 0.449 142 K N 0.934 121.337 120.400 0.005 0.000 1.977 142 K HA -0.188 4.132 4.320 -0.001 0.000 0.218 142 K C 1.905 178.464 176.600 -0.069 0.000 1.051 142 K CA 1.630 57.905 56.287 -0.021 0.000 0.953 142 K CB -0.806 31.675 32.500 -0.031 0.000 0.727 142 K HN 0.155 nan 8.250 nan 0.000 0.445 143 A N 0.583 123.331 122.820 -0.121 0.000 1.909 143 A HA -0.317 4.002 4.320 -0.001 0.000 0.221 143 A C 2.353 179.722 177.584 -0.360 0.000 1.223 143 A CA 3.051 54.901 52.037 -0.310 0.000 0.658 143 A CB -1.379 17.349 19.000 -0.453 0.000 0.831 143 A HN 0.439 nan 8.150 nan 0.000 0.462 144 A N -1.380 121.359 122.820 -0.136 0.000 1.972 144 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 144 A C 2.018 179.594 177.584 -0.013 0.000 1.169 144 A CA 2.245 54.293 52.037 0.019 0.000 0.635 144 A CB -0.385 18.707 19.000 0.153 0.000 0.810 144 A HN 0.394 nan 8.150 nan 0.000 0.446 145 K N -0.391 120.001 120.400 -0.014 0.000 2.015 145 K HA -0.163 4.156 4.320 -0.001 0.000 0.216 145 K C 2.058 178.656 176.600 -0.003 0.000 1.052 145 K CA 1.872 58.160 56.287 0.001 0.000 0.937 145 K CB -1.011 31.487 32.500 -0.003 0.000 0.719 145 K HN 0.564 nan 8.250 nan 0.000 0.446 146 V N -1.613 118.279 119.914 -0.037 0.000 2.685 146 V HA 0.040 4.160 4.120 -0.001 0.000 0.244 146 V C 1.730 177.835 176.094 0.018 0.000 1.054 146 V CA 0.920 63.220 62.300 0.001 0.000 1.076 146 V CB 0.005 31.819 31.823 -0.014 0.000 0.725 146 V HN 0.228 nan 8.190 nan 0.000 0.467 147 M N 1.076 120.586 119.600 -0.150 0.000 2.556 147 M HA 0.355 4.834 4.480 -0.001 0.000 0.264 147 M C 1.500 177.558 176.300 -0.404 0.000 1.163 147 M CA 0.857 55.956 55.300 -0.334 0.000 1.186 147 M CB -0.445 31.894 32.600 -0.435 0.000 1.321 147 M HN 0.449 nan 8.290 nan 0.000 0.485 148 G N 1.109 109.805 108.800 -0.174 0.000 2.202 148 G HA2 0.101 4.061 3.960 -0.001 0.000 0.251 148 G HA3 0.101 4.061 3.960 -0.001 0.000 0.251 148 G C -0.293 174.595 174.900 -0.021 0.000 1.219 148 G CA 0.633 45.739 45.100 0.010 0.000 0.943 148 G HN 0.570 nan 8.290 nan 0.000 0.465 149 D N 0.125 120.511 120.400 -0.024 0.000 1.707 149 D HA -0.188 4.452 4.640 -0.001 0.000 0.726 149 D C 1.099 177.460 176.300 0.102 0.000 0.528 149 D CA 0.492 54.534 54.000 0.069 0.000 0.736 149 D CB -0.954 39.970 40.800 0.206 0.000 2.957 149 D HN 0.515 nan 8.370 nan 0.000 0.286 150 Y N 0.451 120.770 120.300 0.033 0.000 2.453 150 Y HA 0.498 5.047 4.550 -0.000 0.000 0.247 150 Y C 0.186 176.106 175.900 0.033 0.000 1.124 150 Y CA 0.493 58.608 58.100 0.024 0.000 1.243 150 Y CB -0.032 38.437 38.460 0.015 0.000 1.213 150 Y HN -0.021 nan 8.280 nan 0.000 0.523 151 T N -0.889 113.482 114.554 -0.305 0.000 2.902 151 T HA 0.337 4.686 4.350 -0.001 0.000 0.283 151 T C -0.610 174.045 174.700 -0.075 0.000 1.009 151 T CA -0.806 61.175 62.100 -0.198 0.000 1.051 151 T CB 1.845 70.571 68.868 -0.236 0.000 0.999 151 T HN 0.031 nan 8.240 nan 0.000 0.474 152 D N 1.353 121.721 120.400 -0.053 0.000 2.345 152 D HA 0.409 5.049 4.640 -0.001 0.000 0.247 152 D C -0.112 176.107 176.300 -0.135 0.000 1.108 152 D CA -0.105 53.850 54.000 -0.075 0.000 0.894 152 D CB 0.821 41.584 40.800 -0.062 0.000 1.203 152 D HN 0.533 nan 8.370 nan 0.000 0.430 153 I N 1.963 122.414 120.570 -0.198 0.000 2.447 153 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 153 I C -0.133 175.775 176.117 -0.347 0.000 1.023 153 I CA -0.678 60.414 61.300 -0.346 0.000 1.083 153 I CB 1.586 39.362 38.000 -0.374 0.000 1.245 153 I HN -0.035 nan 8.210 nan 0.000 0.434 154 E N 6.820 126.797 120.200 -0.371 0.000 2.256 154 E HA 0.538 4.888 4.350 -0.001 0.000 0.268 154 E C -1.141 175.247 176.600 -0.353 0.000 0.877 154 E CA -0.709 55.491 56.400 -0.334 0.000 0.757 154 E CB 3.423 32.997 29.700 -0.210 0.000 1.183 154 E HN 0.407 nan 8.360 nan 0.000 0.418 155 I N 3.150 123.475 120.570 -0.408 0.000 2.354 155 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 155 I C -0.553 175.515 176.117 -0.080 0.000 0.989 155 I CA -0.515 60.625 61.300 -0.267 0.000 1.188 155 I CB 0.979 38.752 38.000 -0.378 0.000 1.342 155 I HN 0.339 nan 8.210 nan 0.000 0.457 156 I N 6.282 126.846 120.570 -0.011 0.000 2.474 156 I HA 0.528 4.698 4.170 -0.001 0.000 0.294 156 I C -0.524 175.619 176.117 0.043 0.000 1.005 156 I CA -0.492 60.823 61.300 0.026 0.000 1.113 156 I CB 1.783 39.776 38.000 -0.012 0.000 1.289 156 I HN 0.580 nan 8.210 nan 0.000 0.436 157 E N 4.649 124.877 120.200 0.046 0.000 2.343 157 E HA 0.904 5.253 4.350 -0.001 0.000 0.278 157 E C -1.689 174.870 176.600 -0.068 0.000 0.910 157 E CA -1.015 55.345 56.400 -0.067 0.000 0.757 157 E CB 1.868 31.609 29.700 0.070 0.000 1.218 157 E HN 0.649 nan 8.360 nan 0.000 0.435 158 A N 2.533 125.217 122.820 -0.226 0.000 2.365 158 A HA 0.847 5.166 4.320 -0.001 0.000 0.318 158 A C -1.278 176.114 177.584 -0.321 0.000 1.091 158 A CA -0.580 51.359 52.037 -0.163 0.000 0.763 158 A CB 0.829 19.746 19.000 -0.138 0.000 1.248 158 A HN 0.745 nan 8.150 nan 0.000 0.442 159 H N 0.081 119.103 119.070 -0.081 0.000 3.017 159 H HA 0.408 4.964 4.556 -0.000 0.000 0.346 159 H C -0.305 174.946 175.328 -0.128 0.000 1.286 159 H CA -0.620 55.367 56.048 -0.101 0.000 1.120 159 H CB 1.081 30.716 29.762 -0.212 0.000 1.860 159 H HN 0.906 nan 8.280 nan 0.000 0.542 160 H N 0.398 119.557 119.070 0.147 0.000 2.964 160 H HA -0.006 4.550 4.556 -0.001 0.000 0.368 160 H C 0.480 175.793 175.328 -0.025 0.000 1.212 160 H CA 0.222 56.296 56.048 0.043 0.000 1.421 160 H CB 0.864 30.672 29.762 0.076 0.000 1.385 160 H HN 0.828 nan 8.280 nan 0.000 0.614 161 R N 0.603 121.065 120.500 -0.064 0.000 2.343 161 R HA 0.002 4.341 4.340 -0.001 0.000 0.202 161 R C -0.146 176.016 176.300 -0.229 0.000 1.023 161 R CA 0.966 56.955 56.100 -0.186 0.000 1.084 161 R CB -0.463 29.680 30.300 -0.261 0.000 0.956 161 R HN 0.680 nan 8.270 nan 0.000 0.478 162 H N -0.720 118.476 119.070 0.211 0.000 2.674 162 H HA 0.224 4.780 4.556 -0.000 0.000 0.274 162 H C -0.476 174.900 175.328 0.080 0.000 1.121 162 H CA -0.708 55.443 56.048 0.172 0.000 1.132 162 H CB 0.615 30.522 29.762 0.243 0.000 1.606 162 H HN -0.032 nan 8.280 nan 0.000 0.558 163 K N 1.733 122.085 120.400 -0.081 0.000 2.350 163 K HA 0.075 4.394 4.320 -0.001 0.000 0.279 163 K C 1.081 177.631 176.600 -0.083 0.000 1.027 163 K CA -0.104 56.073 56.287 -0.184 0.000 0.969 163 K CB 0.905 33.141 32.500 -0.441 0.000 0.954 163 K HN 0.148 nan 8.250 nan 0.000 0.474 164 V N -0.784 119.096 119.914 -0.057 0.000 3.644 164 V HA 0.285 4.405 4.120 -0.001 0.000 0.267 164 V C -0.224 175.831 176.094 -0.065 0.000 1.277 164 V CA 0.170 62.445 62.300 -0.043 0.000 1.096 164 V CB 0.038 31.849 31.823 -0.020 0.000 0.828 164 V HN 0.582 nan 8.190 nan 0.000 0.446 165 D N 1.853 122.198 120.400 -0.092 0.000 2.278 165 D HA 0.734 5.374 4.640 -0.001 0.000 0.245 165 D C -0.470 175.764 176.300 -0.111 0.000 1.052 165 D CA 0.328 54.266 54.000 -0.103 0.000 0.834 165 D CB 2.207 42.942 40.800 -0.108 0.000 1.194 165 D HN 0.474 nan 8.370 nan 0.000 0.481 166 A N 3.155 125.911 122.820 -0.108 0.000 2.330 166 A HA 0.715 5.035 4.320 -0.001 0.000 0.313 166 A C -2.579 174.910 177.584 -0.158 0.000 1.124 166 A CA -1.132 50.852 52.037 -0.088 0.000 0.774 166 A CB 1.319 20.288 19.000 -0.052 0.000 1.198 166 A HN 0.296 nan 8.150 nan 0.000 0.465 167 P HA 0.518 nan 4.420 nan 0.000 0.298 167 P C 0.147 177.442 177.300 -0.008 0.000 1.334 167 P CA -0.479 62.618 63.100 -0.005 0.000 0.942 167 P CB 1.732 33.429 31.700 -0.005 0.000 1.162 168 S N 0.478 116.229 115.700 0.084 0.000 2.564 168 S HA 0.037 4.506 4.470 -0.001 0.000 0.263 168 S C 1.570 176.177 174.600 0.011 0.000 1.378 168 S CA 0.576 58.798 58.200 0.036 0.000 0.996 168 S CB -0.375 62.982 63.200 0.262 0.000 0.881 168 S HN 0.629 nan 8.310 nan 0.000 0.555 169 G N 0.149 108.928 108.800 -0.035 0.000 2.421 169 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.217 169 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.217 169 G C 1.276 176.146 174.900 -0.050 0.000 1.143 169 G CA 0.877 45.947 45.100 -0.050 0.000 0.784 169 G HN 0.764 nan 8.290 nan 0.000 0.541 170 T N 1.733 116.244 114.554 -0.071 0.000 2.777 170 T HA 0.042 4.392 4.350 -0.001 0.000 0.266 170 T C 2.831 177.430 174.700 -0.169 0.000 1.040 170 T CA 1.305 63.268 62.100 -0.229 0.000 1.141 170 T CB -0.332 68.228 68.868 -0.515 0.000 0.868 170 T HN 0.339 nan 8.240 nan 0.000 0.444 171 A N 1.234 124.069 122.820 0.025 0.000 1.978 171 A HA -0.022 4.298 4.320 -0.001 0.000 0.220 171 A C 2.279 180.042 177.584 0.298 0.000 1.170 171 A CA 1.231 53.421 52.037 0.255 0.000 0.636 171 A CB -0.841 18.434 19.000 0.459 0.000 0.810 171 A HN 0.483 nan 8.150 nan 0.000 0.448 172 L N -1.173 120.135 121.223 0.141 0.000 2.072 172 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 172 L C 3.087 180.015 176.870 0.097 0.000 1.079 172 L CA 0.922 55.827 54.840 0.107 0.000 0.752 172 L CB -0.510 41.539 42.059 -0.016 0.000 0.906 172 L HN 0.429 nan 8.230 nan 0.000 0.436 173 A N -0.269 122.566 122.820 0.026 0.000 1.930 173 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 173 A C 2.308 179.896 177.584 0.006 0.000 1.175 173 A CA 1.520 53.552 52.037 -0.009 0.000 0.627 173 A CB -0.437 18.525 19.000 -0.063 0.000 0.815 173 A HN 0.292 nan 8.150 nan 0.000 0.443 174 M N -0.564 119.045 119.600 0.016 0.000 2.073 174 M HA -0.169 4.310 4.480 -0.001 0.000 0.258 174 M C 2.344 178.669 176.300 0.040 0.000 1.070 174 M CA 1.724 57.033 55.300 0.016 0.000 1.103 174 M CB -0.745 31.868 32.600 0.022 0.000 1.321 174 M HN 0.519 nan 8.290 nan 0.000 0.405 175 G N 0.541 109.417 108.800 0.126 0.000 2.469 175 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 175 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 175 G C 1.241 176.211 174.900 0.117 0.000 1.150 175 G CA 1.484 46.681 45.100 0.163 0.000 0.763 175 G HN 0.716 nan 8.290 nan 0.000 0.561 176 E N 0.590 120.852 120.200 0.104 0.000 2.107 176 E HA 0.167 4.517 4.350 -0.001 0.000 0.191 176 E C 2.610 179.246 176.600 0.061 0.000 0.982 176 E CA 0.903 57.351 56.400 0.081 0.000 0.809 176 E CB -0.439 29.296 29.700 0.059 0.000 0.756 176 E HN 0.310 nan 8.360 nan 0.000 0.459 177 A N 1.905 124.734 122.820 0.016 0.000 1.917 177 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 177 A C 2.255 179.866 177.584 0.044 0.000 1.182 177 A CA 1.615 53.635 52.037 -0.028 0.000 0.633 177 A CB -0.665 18.315 19.000 -0.032 0.000 0.819 177 A HN 0.343 nan 8.150 nan 0.000 0.448 178 I N -0.710 119.901 120.570 0.069 0.000 2.162 178 I HA -0.215 3.955 4.170 -0.001 0.000 0.238 178 I C 3.038 179.225 176.117 0.116 0.000 1.076 178 I CA 0.984 62.343 61.300 0.099 0.000 1.353 178 I CB -0.545 37.479 38.000 0.041 0.000 1.063 178 I HN 0.354 nan 8.210 nan 0.000 0.408 179 A N 0.577 123.453 122.820 0.093 0.000 1.917 179 A HA -0.336 3.984 4.320 -0.001 0.000 0.219 179 A C 2.200 179.858 177.584 0.125 0.000 1.182 179 A CA 2.434 54.524 52.037 0.088 0.000 0.633 179 A CB -1.377 17.672 19.000 0.082 0.000 0.819 179 A HN 0.697 nan 8.150 nan 0.000 0.448 180 H N -0.699 118.387 119.070 0.028 0.000 2.353 180 H HA 0.061 4.616 4.556 -0.001 0.000 0.300 180 H C 2.100 177.443 175.328 0.024 0.000 1.090 180 H CA 1.789 57.852 56.048 0.024 0.000 1.327 180 H CB -0.225 29.550 29.762 0.021 0.000 1.383 180 H HN 0.382 nan 8.280 nan 0.000 0.508 181 A N 1.302 124.340 122.820 0.364 0.000 1.948 181 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 181 A C 2.306 179.923 177.584 0.056 0.000 1.177 181 A CA 1.651 53.843 52.037 0.257 0.000 0.636 181 A CB -0.743 18.378 19.000 0.202 0.000 0.815 181 A HN 0.544 nan 8.150 nan 0.000 0.449 182 L N -0.790 120.466 121.223 0.055 0.000 2.591 182 L HA 0.038 4.378 4.340 -0.001 0.000 0.228 182 L C 0.251 177.113 176.870 -0.014 0.000 1.133 182 L CA 0.278 55.133 54.840 0.025 0.000 0.880 182 L CB -0.411 41.672 42.059 0.039 0.000 1.033 182 L HN 0.447 nan 8.230 nan 0.000 0.450 183 D N 2.091 122.452 120.400 -0.065 0.000 2.705 183 D HA -0.164 4.475 4.640 -0.001 0.000 0.240 183 D C -0.095 176.181 176.300 -0.039 0.000 1.137 183 D CA 0.888 54.826 54.000 -0.103 0.000 0.677 183 D CB -0.150 40.590 40.800 -0.099 0.000 1.049 183 D HN 0.502 nan 8.370 nan 0.000 0.427 184 K N -0.218 120.178 120.400 -0.006 0.000 2.137 184 K HA 0.595 4.914 4.320 -0.001 0.000 0.251 184 K C -0.756 175.861 176.600 0.028 0.000 1.048 184 K CA -0.918 55.376 56.287 0.011 0.000 0.873 184 K CB 0.795 33.305 32.500 0.017 0.000 1.442 184 K HN -0.041 nan 8.250 nan 0.000 0.467 185 D N 0.189 120.607 120.400 0.031 0.000 2.502 185 D HA 0.155 4.795 4.640 -0.001 0.000 0.249 185 D C 0.472 176.804 176.300 0.052 0.000 1.092 185 D CA -0.581 53.445 54.000 0.043 0.000 0.839 185 D CB 1.356 42.178 40.800 0.037 0.000 1.264 185 D HN 0.424 nan 8.370 nan 0.000 0.511 186 L N 4.450 125.715 121.223 0.070 0.000 2.089 186 L HA -0.160 4.179 4.340 -0.001 0.000 0.213 186 L C 2.249 179.171 176.870 0.088 0.000 1.079 186 L CA 2.725 57.619 54.840 0.090 0.000 0.758 186 L CB -0.898 41.231 42.059 0.117 0.000 0.891 186 L HN 0.541 nan 8.230 nan 0.000 0.433 187 K N -1.139 119.307 120.400 0.075 0.000 2.148 187 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 187 K C 1.761 178.396 176.600 0.058 0.000 1.050 187 K CA 1.698 58.029 56.287 0.073 0.000 0.942 187 K CB -1.017 31.518 32.500 0.059 0.000 0.724 187 K HN 0.599 nan 8.250 nan 0.000 0.446 188 D N -0.535 119.891 120.400 0.044 0.000 2.277 188 D HA -0.029 4.610 4.640 -0.001 0.000 0.208 188 D C 1.609 177.924 176.300 0.025 0.000 0.962 188 D CA 1.497 55.517 54.000 0.032 0.000 0.865 188 D CB -0.054 40.761 40.800 0.026 0.000 0.939 188 D HN 0.721 nan 8.370 nan 0.000 0.510 189 C N -0.726 118.589 119.300 0.024 0.000 3.255 189 C HA 0.797 5.256 4.460 -0.001 0.000 0.282 189 C C 0.876 175.860 174.990 -0.010 0.000 1.441 189 C CA -1.166 57.856 59.018 0.006 0.000 1.785 189 C CB -0.723 27.017 27.740 0.001 0.000 2.583 189 C HN 0.065 nan 8.230 nan 0.000 0.615 190 A N 0.970 123.787 122.820 -0.006 0.000 2.304 190 A HA 0.766 5.086 4.320 -0.001 0.000 0.301 190 A C -0.560 176.919 177.584 -0.175 0.000 1.132 190 A CA -0.160 51.834 52.037 -0.071 0.000 0.819 190 A CB 0.658 19.610 19.000 -0.079 0.000 1.094 190 A HN 0.646 nan 8.150 nan 0.000 0.492 191 V N 1.933 121.703 119.914 -0.241 0.000 2.569 191 V HA 0.288 4.408 4.120 -0.001 0.000 0.301 191 V C -0.858 175.100 176.094 -0.226 0.000 1.044 191 V CA -0.100 62.094 62.300 -0.176 0.000 0.874 191 V CB 1.218 32.997 31.823 -0.074 0.000 1.002 191 V HN 0.943 nan 8.190 nan 0.000 0.424 192 Y N 1.906 122.267 120.300 0.102 0.000 2.445 192 Y HA 0.415 4.964 4.550 -0.000 0.000 0.247 192 Y C 1.232 177.170 175.900 0.062 0.000 1.129 192 Y CA 0.249 58.401 58.100 0.085 0.000 1.251 192 Y CB 1.223 39.665 38.460 -0.030 0.000 1.176 192 Y HN 0.611 nan 8.280 nan 0.000 0.522 193 S N 0.460 116.256 115.700 0.160 0.000 2.588 193 S HA 0.737 5.207 4.470 -0.001 0.000 0.275 193 S C -1.141 173.497 174.600 0.063 0.000 1.130 193 S CA -0.753 57.513 58.200 0.109 0.000 0.855 193 S CB 1.685 64.946 63.200 0.102 0.000 1.116 193 S HN 0.201 nan 8.310 nan 0.000 0.472 194 R N 1.781 122.307 120.500 0.044 0.000 2.810 194 R HA 0.342 4.681 4.340 -0.001 0.000 0.280 194 R C -1.618 174.693 176.300 0.018 0.000 1.517 194 R CA -0.277 55.836 56.100 0.021 0.000 1.063 194 R CB 1.511 31.815 30.300 0.007 0.000 1.275 194 R HN 0.799 nan 8.270 nan 0.000 0.464 195 E N 1.335 121.548 120.200 0.020 0.000 2.293 195 E HA 0.540 4.889 4.350 -0.001 0.000 0.270 195 E C 0.267 176.882 176.600 0.024 0.000 0.879 195 E CA -0.126 56.286 56.400 0.021 0.000 0.756 195 E CB 1.714 31.430 29.700 0.026 0.000 1.208 195 E HN 0.621 nan 8.360 nan 0.000 0.428 196 G N 2.842 111.656 108.800 0.024 0.000 2.574 196 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.282 196 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.282 196 G C -0.367 174.560 174.900 0.046 0.000 1.257 196 G CA 0.536 45.661 45.100 0.042 0.000 0.956 196 G HN 0.845 nan 8.290 nan 0.000 0.560 197 H N 1.280 120.354 119.070 0.007 0.000 3.089 197 H HA 0.476 5.032 4.556 -0.001 0.000 0.262 197 H C 1.967 177.299 175.328 0.007 0.000 1.160 197 H CA 1.016 57.068 56.048 0.006 0.000 1.482 197 H CB 0.502 30.267 29.762 0.005 0.000 1.511 197 H HN 0.737 nan 8.280 nan 0.000 0.483 198 T N 1.184 115.604 114.554 -0.224 0.000 3.035 198 T HA 0.320 4.669 4.350 -0.001 0.000 0.259 198 T C 1.264 175.891 174.700 -0.121 0.000 1.078 198 T CA 0.246 62.290 62.100 -0.093 0.000 1.132 198 T CB -0.096 68.714 68.868 -0.096 0.000 0.900 198 T HN 0.887 nan 8.240 nan 0.000 0.480 199 G N 1.130 109.634 108.800 -0.494 0.000 2.681 199 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 199 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 199 G C -0.873 173.951 174.900 -0.127 0.000 1.353 199 G CA -0.503 44.492 45.100 -0.176 0.000 0.872 199 G HN 0.597 nan 8.290 nan 0.000 0.557 200 E N 0.161 120.335 120.200 -0.044 0.000 2.349 200 E HA 0.352 4.702 4.350 -0.001 0.000 0.265 200 E C 1.021 177.602 176.600 -0.031 0.000 1.064 200 E CA -0.687 55.690 56.400 -0.038 0.000 0.886 200 E CB 0.946 30.637 29.700 -0.014 0.000 1.036 200 E HN 0.594 nan 8.360 nan 0.000 0.413 201 R N 1.442 121.921 120.500 -0.034 0.000 2.640 201 R HA 0.041 4.380 4.340 -0.001 0.000 0.270 201 R C -0.840 175.447 176.300 -0.021 0.000 1.024 201 R CA -0.133 55.948 56.100 -0.032 0.000 1.085 201 R CB 0.436 30.714 30.300 -0.037 0.000 0.963 201 R HN 0.219 nan 8.270 nan 0.000 0.426 202 V N 7.340 127.242 119.914 -0.020 0.000 2.407 202 V HA 0.271 4.390 4.120 -0.001 0.000 0.278 202 V C -1.957 174.129 176.094 -0.014 0.000 1.037 202 V CA -1.902 60.391 62.300 -0.011 0.000 0.900 202 V CB 1.465 33.283 31.823 -0.007 0.000 0.983 202 V HN 0.837 nan 8.190 nan 0.000 0.459 203 P HA 0.338 nan 4.420 nan 0.000 0.271 203 P C 0.889 178.187 177.300 -0.004 0.000 1.216 203 P CA 0.992 64.091 63.100 -0.001 0.000 0.776 203 P CB 1.016 32.723 31.700 0.011 0.000 0.881 204 G N 1.208 110.003 108.800 -0.009 0.000 2.213 204 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.236 204 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.236 204 G C 0.423 175.307 174.900 -0.027 0.000 0.991 204 G CA 0.310 45.404 45.100 -0.009 0.000 0.629 204 G HN 0.758 nan 8.290 nan 0.000 0.517 205 T N -0.708 113.822 114.554 -0.040 0.000 2.824 205 T HA 0.715 5.065 4.350 -0.001 0.000 0.277 205 T C 0.336 174.972 174.700 -0.107 0.000 0.975 205 T CA -0.450 61.615 62.100 -0.059 0.000 0.966 205 T CB 2.081 70.915 68.868 -0.057 0.000 1.054 205 T HN 0.525 nan 8.240 nan 0.000 0.533 206 I N 1.342 121.829 120.570 -0.138 0.000 2.466 206 I HA 0.390 4.559 4.170 -0.001 0.000 0.279 206 I C 0.982 176.901 176.117 -0.330 0.000 1.033 206 I CA -0.904 60.239 61.300 -0.261 0.000 1.123 206 I CB 0.998 38.842 38.000 -0.261 0.000 1.237 206 I HN 0.941 nan 8.210 nan 0.000 0.460 207 G N 4.956 113.577 108.800 -0.297 0.000 2.606 207 G HA2 0.514 4.474 3.960 -0.001 0.000 0.252 207 G HA3 0.514 4.474 3.960 -0.001 0.000 0.252 207 G C -1.068 173.613 174.900 -0.366 0.000 1.206 207 G CA 0.032 45.005 45.100 -0.211 0.000 0.861 207 G HN 0.384 nan 8.290 nan 0.000 0.561 208 F N -0.360 119.523 119.950 -0.111 0.000 2.581 208 F HA 0.614 5.141 4.527 -0.000 0.000 0.311 208 F C 0.319 176.123 175.800 0.006 0.000 1.113 208 F CA -0.561 57.419 58.000 -0.033 0.000 0.935 208 F CB 2.570 41.588 39.000 0.030 0.000 1.232 208 F HN 0.701 nan 8.300 nan 0.000 0.445 209 A N 1.498 124.428 122.820 0.183 0.000 2.401 209 A HA 0.914 5.234 4.320 -0.001 0.000 0.310 209 A C -1.025 176.636 177.584 0.129 0.000 1.075 209 A CA -0.648 51.458 52.037 0.115 0.000 0.746 209 A CB 1.560 20.587 19.000 0.045 0.000 1.277 209 A HN 0.624 nan 8.150 nan 0.000 0.425 210 T N 1.321 115.935 114.554 0.099 0.000 3.011 210 T HA 0.511 4.861 4.350 -0.001 0.000 0.303 210 T C -1.077 173.652 174.700 0.048 0.000 0.997 210 T CA -0.273 61.880 62.100 0.088 0.000 1.007 210 T CB 1.226 70.151 68.868 0.096 0.000 1.017 210 T HN 0.536 nan 8.240 nan 0.000 0.443 211 V N 4.352 124.286 119.914 0.034 0.000 2.459 211 V HA 0.699 4.819 4.120 -0.001 0.000 0.295 211 V C -0.452 175.647 176.094 0.007 0.000 1.029 211 V CA -0.927 61.378 62.300 0.009 0.000 0.874 211 V CB 1.788 33.606 31.823 -0.009 0.000 0.985 211 V HN 0.589 nan 8.190 nan 0.000 0.438 212 R N 3.214 123.712 120.500 -0.004 0.000 2.473 212 R HA 0.888 5.227 4.340 -0.001 0.000 0.303 212 R C -0.645 175.642 176.300 -0.022 0.000 1.002 212 R CA -0.479 55.611 56.100 -0.017 0.000 0.884 212 R CB 1.462 31.745 30.300 -0.029 0.000 1.173 212 R HN 0.936 nan 8.270 nan 0.000 0.464 213 A N 0.812 123.622 122.820 -0.017 0.000 2.608 213 A HA 0.716 5.035 4.320 -0.001 0.000 0.292 213 A C 0.441 178.024 177.584 -0.001 0.000 1.066 213 A CA -0.192 51.834 52.037 -0.017 0.000 0.676 213 A CB 0.948 19.941 19.000 -0.013 0.000 1.277 213 A HN 0.730 nan 8.150 nan 0.000 0.413 214 G N 1.222 110.015 108.800 -0.011 0.000 2.660 214 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.338 214 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.338 214 G C 0.251 175.176 174.900 0.042 0.000 1.336 214 G CA 1.837 46.940 45.100 0.004 0.000 0.990 214 G HN 2.038 nan 8.290 nan 0.000 0.537 215 D N -0.380 120.057 120.400 0.062 0.000 2.501 215 D HA 0.317 4.957 4.640 -0.001 0.000 0.226 215 D C 0.907 177.277 176.300 0.117 0.000 1.198 215 D CA -0.552 53.504 54.000 0.093 0.000 0.830 215 D CB -0.441 40.389 40.800 0.050 0.000 1.014 215 D HN 0.628 nan 8.370 nan 0.000 0.496 216 I N 1.115 121.754 120.570 0.115 0.000 2.828 216 I HA -0.151 4.019 4.170 -0.001 0.000 0.292 216 I C 1.384 177.606 176.117 0.176 0.000 1.206 216 I CA -0.006 61.346 61.300 0.087 0.000 1.420 216 I CB 1.145 39.158 38.000 0.022 0.000 1.368 216 I HN -0.094 nan 8.210 nan 0.000 0.556 217 V N 5.634 125.638 119.914 0.149 0.000 2.719 217 V HA 0.107 4.226 4.120 -0.001 0.000 0.252 217 V C 1.033 177.288 176.094 0.269 0.000 1.065 217 V CA 1.227 63.677 62.300 0.250 0.000 1.086 217 V CB -0.569 31.370 31.823 0.193 0.000 0.700 217 V HN 1.054 nan 8.190 nan 0.000 0.467 218 G N 0.314 109.123 108.800 0.015 0.000 1.980 218 G HA2 0.209 4.169 3.960 -0.001 0.000 0.198 218 G HA3 0.209 4.169 3.960 -0.001 0.000 0.198 218 G C -1.105 173.683 174.900 -0.188 0.000 1.587 218 G CA -0.781 44.167 45.100 -0.253 0.000 0.975 218 G HN 0.223 nan 8.290 nan 0.000 0.682 219 E N 2.050 121.976 120.200 -0.457 0.000 2.224 219 E HA 0.493 4.843 4.350 -0.001 0.000 0.265 219 E C -1.080 175.202 176.600 -0.530 0.000 0.878 219 E CA -0.972 55.252 56.400 -0.293 0.000 0.759 219 E CB 2.111 31.695 29.700 -0.193 0.000 1.164 219 E HN 0.508 nan 8.360 nan 0.000 0.414 220 H N 1.320 120.429 119.070 0.066 0.000 2.609 220 H HA 0.311 4.867 4.556 -0.001 0.000 0.344 220 H C -0.649 174.713 175.328 0.057 0.000 1.040 220 H CA -0.443 55.648 56.048 0.071 0.000 1.216 220 H CB 2.158 31.981 29.762 0.103 0.000 1.529 220 H HN 0.475 nan 8.280 nan 0.000 0.519 221 T N 1.155 115.765 114.554 0.095 0.000 2.841 221 T HA 0.719 5.069 4.350 -0.001 0.000 0.285 221 T C -0.711 173.990 174.700 0.001 0.000 0.991 221 T CA -0.731 61.399 62.100 0.049 0.000 0.966 221 T CB 0.900 69.777 68.868 0.016 0.000 0.962 221 T HN 0.647 nan 8.240 nan 0.000 0.438 222 A N 5.790 128.601 122.820 -0.015 0.000 2.304 222 A HA 0.777 5.096 4.320 -0.001 0.000 0.323 222 A C -0.238 177.237 177.584 -0.181 0.000 1.195 222 A CA -0.955 50.992 52.037 -0.150 0.000 0.826 222 A CB 1.051 19.968 19.000 -0.139 0.000 1.184 222 A HN 1.013 nan 8.150 nan 0.000 0.496 223 M N 2.672 122.069 119.600 -0.337 0.000 2.383 223 M HA 0.723 5.202 4.480 -0.001 0.000 0.325 223 M C -2.111 173.957 176.300 -0.387 0.000 1.092 223 M CA -0.485 54.686 55.300 -0.216 0.000 0.961 223 M CB 0.978 33.491 32.600 -0.145 0.000 1.672 223 M HN 0.569 nan 8.290 nan 0.000 0.438 224 F N 3.828 123.729 119.950 -0.081 0.000 2.434 224 F HA 0.624 5.151 4.527 -0.000 0.000 0.355 224 F C 0.056 175.796 175.800 -0.100 0.000 1.115 224 F CA -0.719 57.215 58.000 -0.110 0.000 1.010 224 F CB 1.455 40.378 39.000 -0.129 0.000 1.234 224 F HN 0.625 nan 8.300 nan 0.000 0.439 225 A N 2.572 125.421 122.820 0.048 0.000 2.276 225 A HA 0.618 4.937 4.320 -0.001 0.000 0.316 225 A C -0.644 176.948 177.584 0.014 0.000 1.229 225 A CA -0.349 51.701 52.037 0.022 0.000 0.851 225 A CB 0.811 19.807 19.000 -0.006 0.000 1.165 225 A HN 0.608 nan 8.150 nan 0.000 0.513 226 D N 1.023 121.445 120.400 0.037 0.000 2.627 226 D HA 0.433 5.072 4.640 -0.001 0.000 0.259 226 D C -0.396 175.943 176.300 0.065 0.000 1.164 226 D CA -0.518 53.528 54.000 0.076 0.000 1.087 226 D CB 0.870 41.754 40.800 0.141 0.000 1.217 226 D HN 0.289 nan 8.370 nan 0.000 0.630 227 I N 1.132 121.749 120.570 0.079 0.000 2.281 227 I HA 0.346 4.515 4.170 -0.001 0.000 0.293 227 I C 1.261 177.405 176.117 0.045 0.000 1.085 227 I CA 0.176 61.507 61.300 0.051 0.000 1.257 227 I CB 0.015 38.042 38.000 0.045 0.000 1.430 227 I HN 0.791 nan 8.210 nan 0.000 0.489 228 G N 5.997 114.817 108.800 0.034 0.000 2.253 228 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.209 228 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.209 228 G C -0.062 174.856 174.900 0.029 0.000 0.997 228 G CA 0.073 45.190 45.100 0.029 0.000 0.640 228 G HN 0.660 nan 8.290 nan 0.000 0.496 229 E N -1.144 119.078 120.200 0.037 0.000 2.413 229 E HA 0.814 5.164 4.350 -0.001 0.000 0.277 229 E C -0.930 175.691 176.600 0.035 0.000 0.958 229 E CA -1.289 55.131 56.400 0.032 0.000 0.779 229 E CB 1.547 31.268 29.700 0.036 0.000 1.278 229 E HN 0.199 nan 8.360 nan 0.000 0.456 230 R N 1.066 121.586 120.500 0.032 0.000 2.575 230 R HA 0.427 4.766 4.340 -0.001 0.000 0.293 230 R C -1.226 175.106 176.300 0.053 0.000 0.983 230 R CA -0.700 55.426 56.100 0.044 0.000 0.887 230 R CB 1.829 32.148 30.300 0.032 0.000 1.184 230 R HN 0.499 nan 8.270 nan 0.000 0.445 231 L N 3.356 124.631 121.223 0.086 0.000 2.272 231 L HA 0.416 4.756 4.340 -0.001 0.000 0.289 231 L C -0.677 176.301 176.870 0.180 0.000 1.032 231 L CA -0.186 54.708 54.840 0.091 0.000 0.810 231 L CB 1.324 43.397 42.059 0.025 0.000 1.205 231 L HN 0.694 nan 8.230 nan 0.000 0.422 232 E N 5.792 126.061 120.200 0.115 0.000 2.199 232 E HA 0.506 4.856 4.350 -0.001 0.000 0.269 232 E C -0.959 175.702 176.600 0.101 0.000 0.899 232 E CA -0.530 55.932 56.400 0.103 0.000 0.772 232 E CB 2.784 32.513 29.700 0.049 0.000 1.155 232 E HN 0.476 nan 8.360 nan 0.000 0.408 233 I N 2.670 123.311 120.570 0.118 0.000 2.448 233 I HA 0.246 4.416 4.170 -0.001 0.000 0.281 233 I C -0.585 175.589 176.117 0.096 0.000 1.027 233 I CA -0.470 60.894 61.300 0.107 0.000 1.111 233 I CB 1.735 39.821 38.000 0.142 0.000 1.236 233 I HN 0.389 nan 8.210 nan 0.000 0.452 234 T N 4.178 118.780 114.554 0.079 0.000 2.823 234 T HA 0.362 4.712 4.350 -0.001 0.000 0.279 234 T C -0.680 174.082 174.700 0.103 0.000 0.998 234 T CA -0.409 61.739 62.100 0.080 0.000 0.994 234 T CB 1.433 70.319 68.868 0.030 0.000 0.960 234 T HN 0.399 nan 8.240 nan 0.000 0.448 235 H N 2.672 121.780 119.070 0.063 0.000 2.658 235 H HA 0.429 4.984 4.556 -0.001 0.000 0.337 235 H C -1.130 174.226 175.328 0.048 0.000 1.009 235 H CA -0.661 55.425 56.048 0.062 0.000 1.231 235 H CB 0.945 30.766 29.762 0.098 0.000 1.508 235 H HN 0.497 nan 8.280 nan 0.000 0.517 236 K N 3.553 123.724 120.400 -0.382 0.000 2.307 236 K HA 0.590 4.910 4.320 -0.001 0.000 0.263 236 K C -0.732 175.739 176.600 -0.215 0.000 0.973 236 K CA -0.846 55.339 56.287 -0.170 0.000 0.846 236 K CB 2.138 34.558 32.500 -0.133 0.000 1.100 236 K HN 0.566 nan 8.250 nan 0.000 0.438 237 A N 1.435 124.276 122.820 0.035 0.000 2.301 237 A HA 0.245 4.565 4.320 -0.001 0.000 0.298 237 A C 0.869 178.464 177.584 0.018 0.000 1.185 237 A CA -0.387 51.690 52.037 0.067 0.000 0.830 237 A CB 1.161 20.283 19.000 0.202 0.000 1.112 237 A HN 0.747 nan 8.150 nan 0.000 0.508 238 S N 1.376 117.063 115.700 -0.022 0.000 2.483 238 S HA 0.233 4.703 4.470 -0.001 0.000 0.221 238 S C 0.694 175.299 174.600 0.009 0.000 1.030 238 S CA 1.017 59.208 58.200 -0.015 0.000 0.925 238 S CB -0.255 62.921 63.200 -0.040 0.000 0.795 238 S HN 1.931 nan 8.310 nan 0.000 0.511 239 S N -0.503 115.201 115.700 0.005 0.000 2.567 239 S HA 0.479 4.948 4.470 -0.001 0.000 0.270 239 S C -0.128 174.496 174.600 0.040 0.000 1.152 239 S CA -0.932 57.286 58.200 0.032 0.000 0.835 239 S CB 0.786 63.989 63.200 0.005 0.000 1.115 239 S HN 0.290 nan 8.310 nan 0.000 0.459 240 R N 0.311 120.888 120.500 0.128 0.000 2.341 240 R HA 0.031 4.370 4.340 -0.001 0.000 0.213 240 R C 1.469 177.840 176.300 0.118 0.000 1.082 240 R CA 0.682 56.943 56.100 0.268 0.000 1.017 240 R CB -0.407 30.058 30.300 0.276 0.000 0.860 240 R HN 0.504 nan 8.270 nan 0.000 0.473 241 M N 0.164 119.761 119.600 -0.006 0.000 2.213 241 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 241 M C 2.146 178.380 176.300 -0.109 0.000 1.062 241 M CA 1.548 56.821 55.300 -0.046 0.000 1.105 241 M CB -0.918 31.654 32.600 -0.048 0.000 1.385 241 M HN 0.058 nan 8.290 nan 0.000 0.417 242 T N 0.214 114.625 114.554 -0.239 0.000 2.778 242 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 242 T C 1.322 175.790 174.700 -0.386 0.000 1.050 242 T CA 1.626 63.496 62.100 -0.382 0.000 1.137 242 T CB -0.188 68.374 68.868 -0.510 0.000 0.860 242 T HN 0.358 nan 8.240 nan 0.000 0.468 243 F N 0.727 120.734 119.950 0.094 0.000 2.387 243 F HA 0.429 4.956 4.527 -0.000 0.000 0.294 243 F C 2.592 178.403 175.800 0.018 0.000 1.093 243 F CA 0.244 58.335 58.000 0.152 0.000 1.420 243 F CB -0.987 38.164 39.000 0.253 0.000 1.086 243 F HN 0.124 nan 8.300 nan 0.000 0.531 244 A N 1.049 123.892 122.820 0.038 0.000 1.877 244 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 244 A C 1.985 179.532 177.584 -0.063 0.000 1.186 244 A CA 2.190 54.148 52.037 -0.132 0.000 0.620 244 A CB -1.241 17.675 19.000 -0.140 0.000 0.822 244 A HN 0.487 nan 8.150 nan 0.000 0.443 245 N N -0.687 118.001 118.700 -0.021 0.000 2.084 245 N HA -0.113 4.627 4.740 -0.001 0.000 0.190 245 N C 1.741 177.282 175.510 0.052 0.000 1.030 245 N CA 0.950 54.001 53.050 0.002 0.000 0.849 245 N CB -0.273 38.209 38.487 -0.008 0.000 1.012 245 N HN 0.501 nan 8.380 nan 0.000 0.423 246 G N -0.103 108.764 108.800 0.111 0.000 2.572 246 G HA2 0.029 3.988 3.960 -0.001 0.000 0.216 246 G HA3 0.029 3.988 3.960 -0.001 0.000 0.216 246 G C 1.399 176.457 174.900 0.265 0.000 1.133 246 G CA 0.607 45.828 45.100 0.202 0.000 0.791 246 G HN 0.340 nan 8.290 nan 0.000 0.538 247 A N 0.320 123.204 122.820 0.106 0.000 1.874 247 A HA 0.178 4.498 4.320 -0.001 0.000 0.214 247 A C 2.523 180.120 177.584 0.022 0.000 1.189 247 A CA 1.423 53.401 52.037 -0.098 0.000 0.615 247 A CB -0.522 18.346 19.000 -0.221 0.000 0.830 247 A HN 0.176 nan 8.150 nan 0.000 0.443 248 V N 0.266 120.184 119.914 0.008 0.000 2.332 248 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 248 V C 2.652 178.796 176.094 0.083 0.000 1.055 248 V CA 2.172 64.490 62.300 0.031 0.000 1.038 248 V CB -0.826 30.998 31.823 0.002 0.000 0.651 248 V HN 0.508 nan 8.190 nan 0.000 0.450 249 R N 0.420 120.977 120.500 0.095 0.000 2.105 249 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 249 R C 2.506 178.910 176.300 0.173 0.000 1.135 249 R CA 1.934 58.104 56.100 0.116 0.000 0.967 249 R CB -0.358 30.000 30.300 0.096 0.000 0.861 249 R HN 0.707 nan 8.270 nan 0.000 0.442 250 S N 0.269 116.089 115.700 0.199 0.000 2.406 250 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 250 S C 2.145 176.950 174.600 0.341 0.000 1.020 250 S CA 0.800 59.163 58.200 0.271 0.000 0.965 250 S CB -0.171 63.206 63.200 0.295 0.000 0.798 250 S HN 0.401 nan 8.310 nan 0.000 0.488 251 A N 2.843 125.807 122.820 0.240 0.000 1.873 251 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 251 A C 2.179 179.883 177.584 0.200 0.000 1.193 251 A CA 1.518 53.679 52.037 0.206 0.000 0.629 251 A CB -0.964 18.113 19.000 0.130 0.000 0.826 251 A HN 0.416 nan 8.150 nan 0.000 0.447 252 L N -1.449 119.879 121.223 0.175 0.000 2.012 252 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 252 L C 2.211 179.199 176.870 0.197 0.000 1.073 252 L CA 2.505 57.436 54.840 0.153 0.000 0.748 252 L CB -1.490 40.647 42.059 0.129 0.000 0.891 252 L HN 0.769 nan 8.230 nan 0.000 0.431 253 W N 0.129 121.456 121.300 0.044 0.000 2.392 253 W HA -0.190 4.470 4.660 -0.001 0.000 0.279 253 W C 2.197 178.722 176.519 0.010 0.000 1.225 253 W CA 0.950 58.304 57.345 0.016 0.000 1.233 253 W CB -0.169 29.293 29.460 0.004 0.000 1.122 253 W HN 0.082 nan 8.180 nan 0.000 0.561 254 L N 1.135 122.475 121.223 0.195 0.000 2.549 254 L HA -0.081 4.259 4.340 -0.001 0.000 0.229 254 L C 1.116 177.924 176.870 -0.103 0.000 1.158 254 L CA 0.386 55.241 54.840 0.025 0.000 0.842 254 L CB -0.848 41.345 42.059 0.223 0.000 0.952 254 L HN -0.229 nan 8.230 nan 0.000 0.452 255 S N -0.069 115.576 115.700 -0.092 0.000 2.515 255 S HA 0.288 4.757 4.470 -0.001 0.000 0.285 255 S C 1.096 175.611 174.600 -0.142 0.000 1.265 255 S CA 0.646 58.802 58.200 -0.074 0.000 1.079 255 S CB 0.769 63.948 63.200 -0.036 0.000 0.877 255 S HN 0.613 nan 8.310 nan 0.000 0.493 256 G N 3.219 111.965 108.800 -0.090 0.000 2.213 256 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 256 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 256 G C -0.061 174.782 174.900 -0.096 0.000 0.991 256 G CA -0.176 44.868 45.100 -0.093 0.000 0.629 256 G HN 0.553 nan 8.290 nan 0.000 0.517 257 K N 1.648 121.980 120.400 -0.112 0.000 2.276 257 K HA 0.508 4.828 4.320 -0.001 0.000 0.285 257 K C 1.447 178.065 176.600 0.031 0.000 1.062 257 K CA -0.229 56.019 56.287 -0.066 0.000 0.918 257 K CB 0.845 33.269 32.500 -0.127 0.000 1.055 257 K HN 0.294 nan 8.250 nan 0.000 0.477 258 E N 0.967 121.194 120.200 0.045 0.000 2.021 258 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 258 E C 0.204 176.851 176.600 0.078 0.000 0.980 258 E CA 0.739 57.171 56.400 0.054 0.000 0.803 258 E CB -0.063 29.659 29.700 0.036 0.000 0.766 258 E HN 0.587 nan 8.360 nan 0.000 0.449 259 S N -1.318 114.439 115.700 0.095 0.000 2.615 259 S HA 0.664 5.134 4.470 -0.001 0.000 0.269 259 S C -0.269 174.341 174.600 0.017 0.000 1.161 259 S CA -0.228 58.009 58.200 0.062 0.000 0.817 259 S CB 2.249 65.459 63.200 0.017 0.000 1.131 259 S HN 0.538 nan 8.310 nan 0.000 0.467 260 G N -0.278 108.408 108.800 -0.189 0.000 2.326 260 G HA2 0.396 4.356 3.960 -0.001 0.000 0.413 260 G HA3 0.396 4.356 3.960 -0.001 0.000 0.413 260 G C -2.172 172.213 174.900 -0.858 0.000 1.444 260 G CA -0.510 44.280 45.100 -0.516 0.000 1.002 260 G HN 1.412 nan 8.290 nan 0.000 0.649 261 L N 0.468 121.251 121.223 -0.734 0.000 2.289 261 L HA 0.953 5.293 4.340 -0.001 0.000 0.285 261 L C -0.947 175.612 176.870 -0.519 0.000 1.049 261 L CA -0.993 53.565 54.840 -0.469 0.000 0.804 261 L CB 0.486 42.444 42.059 -0.167 0.000 1.195 261 L HN 0.502 nan 8.230 nan 0.000 0.428 262 F N 2.113 122.159 119.950 0.159 0.000 2.675 262 F HA 0.679 5.206 4.527 -0.001 0.000 0.324 262 F C -0.379 175.439 175.800 0.030 0.000 1.106 262 F CA -0.929 57.136 58.000 0.109 0.000 0.970 262 F CB 1.565 40.677 39.000 0.187 0.000 1.385 262 F HN 0.574 nan 8.300 nan 0.000 0.489 263 D N -1.256 119.230 120.400 0.143 0.000 2.752 263 D HA 0.266 4.906 4.640 -0.001 0.000 0.313 263 D C 0.552 176.730 176.300 -0.204 0.000 1.225 263 D CA -0.578 53.381 54.000 -0.070 0.000 0.976 263 D CB 0.393 41.115 40.800 -0.130 0.000 1.443 263 D HN 0.223 nan 8.370 nan 0.000 0.515 264 M N -0.117 119.319 119.600 -0.273 0.000 2.195 264 M HA -0.070 4.409 4.480 -0.001 0.000 0.260 264 M C 1.796 177.951 176.300 -0.243 0.000 1.066 264 M CA 1.483 56.620 55.300 -0.273 0.000 1.089 264 M CB -1.099 31.344 32.600 -0.262 0.000 1.377 264 M HN 0.474 nan 8.290 nan 0.000 0.411 265 R N 0.049 120.435 120.500 -0.190 0.000 2.120 265 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 265 R C 1.715 177.911 176.300 -0.174 0.000 1.123 265 R CA 1.188 57.201 56.100 -0.145 0.000 0.975 265 R CB -0.293 29.948 30.300 -0.098 0.000 0.866 265 R HN 0.497 nan 8.270 nan 0.000 0.446 266 D N 0.138 120.392 120.400 -0.243 0.000 2.091 266 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 266 D C 2.083 177.940 176.300 -0.739 0.000 0.980 266 D CA 1.017 54.807 54.000 -0.349 0.000 0.831 266 D CB -0.164 40.438 40.800 -0.330 0.000 0.987 266 D HN -0.029 nan 8.370 nan 0.000 0.460 267 V N 1.651 120.935 119.914 -1.049 0.000 2.252 267 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 267 V C 2.506 178.242 176.094 -0.596 0.000 1.056 267 V CA 1.345 62.870 62.300 -1.292 0.000 1.022 267 V CB -0.405 30.951 31.823 -0.779 0.000 0.641 267 V HN 0.200 nan 8.190 nan 0.000 0.445 268 L N -0.515 120.509 121.223 -0.331 0.000 2.591 268 L HA 0.082 4.422 4.340 -0.001 0.000 0.228 268 L C 1.103 177.914 176.870 -0.097 0.000 1.133 268 L CA 0.442 55.189 54.840 -0.156 0.000 0.880 268 L CB -0.329 41.657 42.059 -0.122 0.000 1.033 268 L HN 0.408 nan 8.230 nan 0.000 0.450 269 D N 0.300 120.632 120.400 -0.114 0.000 2.837 269 D HA -0.212 4.427 4.640 -0.001 0.000 0.230 269 D C 1.041 177.320 176.300 -0.036 0.000 1.152 269 D CA 0.555 54.530 54.000 -0.041 0.000 0.736 269 D CB -0.972 39.832 40.800 0.006 0.000 1.084 269 D HN 0.275 nan 8.370 nan 0.000 0.429 270 L N -0.632 120.556 121.223 -0.059 0.000 2.642 270 L HA -0.085 4.255 4.340 -0.001 0.000 0.236 270 L C 2.183 179.038 176.870 -0.026 0.000 1.169 270 L CA 0.418 55.232 54.840 -0.042 0.000 0.851 270 L CB -0.396 41.629 42.059 -0.057 0.000 0.968 270 L HN 0.160 nan 8.230 nan 0.000 0.453 271 N N 1.472 120.162 118.700 -0.016 0.000 2.197 271 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 271 N C 1.493 177.009 175.510 0.009 0.000 1.030 271 N CA 1.623 54.672 53.050 -0.001 0.000 0.851 271 N CB -0.126 38.368 38.487 0.011 0.000 1.003 271 N HN 0.635 nan 8.380 nan 0.000 0.430 272 N N 0.838 119.546 118.700 0.014 0.000 2.550 272 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 272 N C 1.090 176.606 175.510 0.011 0.000 1.110 272 N CA -0.046 53.014 53.050 0.017 0.000 0.912 272 N CB 0.067 38.567 38.487 0.022 0.000 0.968 272 N HN 0.116 nan 8.380 nan 0.000 0.448 273 L N 0.000 121.226 121.223 0.005 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 273 L CA 0.000 54.841 54.840 0.002 0.000 0.813 273 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502