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 2jk0_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTXXXXXXXX ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.504 175.510 -0.009 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 L N 1.478 122.695 121.223 -0.011 0.000 2.330 4 L HA 0.791 5.153 4.340 0.037 0.000 0.271 4 L C -2.490 174.369 176.870 -0.019 0.000 1.013 4 L CA -1.612 53.219 54.840 -0.016 0.000 0.816 4 L CB -0.248 41.801 42.059 -0.017 0.000 1.287 4 L HN 0.173 nan 8.230 nan 0.000 0.435 5 P HA -0.012 nan 4.420 nan 0.000 0.272 5 P C -0.932 176.353 177.300 -0.026 0.000 1.225 5 P CA 0.137 63.222 63.100 -0.025 0.000 0.800 5 P CB 0.260 31.942 31.700 -0.030 0.000 0.894 6 N N 1.149 119.834 118.700 -0.026 0.000 2.491 6 N HA 0.336 5.098 4.740 0.037 0.000 0.274 6 N C -1.150 174.342 175.510 -0.029 0.000 1.023 6 N CA -0.214 52.821 53.050 -0.025 0.000 0.902 6 N CB 0.694 39.169 38.487 -0.020 0.000 1.267 6 N HN 0.181 nan 8.380 nan 0.000 0.503 7 I N 2.292 122.841 120.570 -0.034 0.000 2.509 7 I HA 0.413 4.605 4.170 0.037 0.000 0.293 7 I C -0.080 176.013 176.117 -0.040 0.000 1.020 7 I CA -0.835 60.441 61.300 -0.041 0.000 1.088 7 I CB 2.124 40.093 38.000 -0.051 0.000 1.267 7 I HN -0.002 nan 8.210 nan 0.000 0.430 8 V N 6.605 126.493 119.914 -0.043 0.000 2.384 8 V HA 0.435 4.578 4.120 0.037 0.000 0.287 8 V C 0.230 176.290 176.094 -0.057 0.000 1.020 8 V CA -0.552 61.722 62.300 -0.044 0.000 0.850 8 V CB 2.029 33.829 31.823 -0.039 0.000 0.987 8 V HN 0.408 nan 8.190 nan 0.000 0.436 9 I N 6.051 126.590 120.570 -0.053 0.000 2.291 9 I HA 0.230 4.422 4.170 0.037 0.000 0.290 9 I C -0.659 175.422 176.117 -0.059 0.000 1.050 9 I CA -0.588 60.675 61.300 -0.061 0.000 1.245 9 I CB 1.046 39.017 38.000 -0.049 0.000 1.405 9 I HN 0.302 nan 8.210 nan 0.000 0.478 10 L N 6.370 127.545 121.223 -0.080 0.000 2.315 10 L HA 0.351 4.713 4.340 0.037 0.000 0.283 10 L C 0.618 177.452 176.870 -0.061 0.000 1.089 10 L CA -0.044 54.753 54.840 -0.071 0.000 0.833 10 L CB 0.709 42.713 42.059 -0.091 0.000 1.170 10 L HN 0.602 nan 8.230 nan 0.000 0.442 11 A N 3.059 125.857 122.820 -0.036 0.000 2.274 11 A HA 0.577 4.919 4.320 0.037 0.000 0.309 11 A C 0.884 178.460 177.584 -0.013 0.000 1.226 11 A CA -0.270 51.754 52.037 -0.022 0.000 0.853 11 A CB 0.360 19.349 19.000 -0.018 0.000 1.146 11 A HN 0.798 nan 8.150 nan 0.000 0.518 12 T N 1.156 115.709 114.554 -0.003 0.000 2.990 12 T HA 0.485 4.857 4.350 0.037 0.000 0.249 12 T C 1.079 175.749 174.700 -0.050 0.000 1.039 12 T CA 1.085 63.180 62.100 -0.008 0.000 1.036 12 T CB 0.012 68.910 68.868 0.049 0.000 0.994 12 T HN 1.947 nan 8.240 nan 0.000 0.489 13 G N 0.440 109.214 108.800 -0.043 0.000 2.384 13 G HA2 0.383 4.366 3.960 0.037 0.000 0.200 13 G HA3 0.383 4.366 3.960 0.037 0.000 0.200 13 G C 0.155 175.020 174.900 -0.058 0.000 1.205 13 G CA -0.463 44.608 45.100 -0.049 0.000 1.116 13 G HN 1.249 nan 8.290 nan 0.000 0.547 14 G N -2.915 105.847 108.800 -0.064 0.000 2.829 14 G HA2 0.224 4.206 3.960 0.037 0.000 0.628 14 G HA3 0.224 4.206 3.960 0.037 0.000 0.628 14 G C 0.932 175.827 174.900 -0.008 0.000 1.412 14 G CA 0.743 45.814 45.100 -0.049 0.000 0.864 14 G HN 2.019 nan 8.290 nan 0.000 0.544 15 T N 0.356 114.916 114.554 0.011 0.000 2.822 15 T HA -0.194 4.178 4.350 0.037 0.000 0.270 15 T C 2.408 177.123 174.700 0.026 0.000 1.064 15 T CA 1.723 63.836 62.100 0.022 0.000 1.131 15 T CB -0.180 68.709 68.868 0.036 0.000 0.858 15 T HN 0.694 nan 8.240 nan 0.000 0.483 16 I N 0.690 121.280 120.570 0.033 0.000 2.454 16 I HA -0.074 4.119 4.170 0.037 0.000 0.254 16 I C 1.598 177.726 176.117 0.020 0.000 1.156 16 I CA 0.793 62.113 61.300 0.033 0.000 1.433 16 I CB -0.174 37.851 38.000 0.042 0.000 1.082 16 I HN 0.163 nan 8.210 nan 0.000 0.432 17 A N 0.875 123.702 122.820 0.011 0.000 3.012 17 A HA 0.552 4.894 4.320 0.037 0.000 0.295 17 A C 0.558 178.144 177.584 0.003 0.000 1.338 17 A CA -0.010 52.029 52.037 0.005 0.000 0.981 17 A CB -0.884 18.115 19.000 -0.002 0.000 1.091 17 A HN 0.401 nan 8.150 nan 0.000 0.602 18 G N -0.724 108.080 108.800 0.007 0.000 2.372 18 G HA2 0.543 4.525 3.960 0.037 0.000 0.323 18 G HA3 0.543 4.525 3.960 0.037 0.000 0.323 18 G C -0.099 174.804 174.900 0.005 0.000 1.152 18 G CA 0.403 45.506 45.100 0.005 0.000 0.906 18 G HN 0.724 nan 8.290 nan 0.000 0.460 19 S N 0.437 116.138 115.700 0.002 0.000 2.158 19 S HA 0.751 5.243 4.470 0.037 0.000 0.160 19 S C 0.444 175.045 174.600 0.001 0.000 1.693 19 S CA -0.110 58.091 58.200 0.002 0.000 1.251 19 S CB 0.329 63.529 63.200 0.001 0.000 1.153 19 S HN 1.310 nan 8.310 nan 0.000 0.439 20 A N 0.984 123.805 122.820 0.002 0.000 2.313 20 A HA 0.834 5.176 4.320 0.037 0.000 0.261 20 A C 1.612 179.196 177.584 0.000 0.000 1.090 20 A CA 0.273 52.310 52.037 0.001 0.000 0.807 20 A CB -0.193 18.808 19.000 0.002 0.000 1.055 20 A HN 1.569 nan 8.150 nan 0.000 0.492 21 A N 0.837 123.656 122.820 -0.001 0.000 1.835 21 A HA 0.327 4.669 4.320 0.037 0.000 0.215 21 A C 1.486 179.070 177.584 -0.000 0.000 1.199 21 A CA 1.769 53.806 52.037 -0.001 0.000 0.615 21 A CB -0.990 18.009 19.000 -0.001 0.000 0.838 21 A HN 1.981 nan 8.150 nan 0.000 0.444 22 A N 0.085 122.905 122.820 -0.000 0.000 2.301 22 A HA 0.461 4.803 4.320 0.037 0.000 0.298 22 A C 0.470 178.054 177.584 0.001 0.000 1.185 22 A CA -0.017 52.020 52.037 -0.000 0.000 0.830 22 A CB -0.040 18.959 19.000 -0.000 0.000 1.112 22 A HN 0.646 nan 8.150 nan 0.000 0.508 23 N N 1.333 120.033 118.700 0.001 0.000 2.575 23 N HA 0.006 4.768 4.740 0.037 0.000 0.192 23 N C 0.236 175.747 175.510 0.002 0.000 1.200 23 N CA 1.002 54.053 53.050 0.002 0.000 0.897 23 N CB 0.070 38.558 38.487 0.001 0.000 0.990 23 N HN 0.394 nan 8.380 nan 0.000 0.449 34 L N -0.054 121.166 121.223 -0.005 0.000 2.526 34 L HA 0.862 5.225 4.340 0.037 0.000 0.263 34 L C 0.482 177.349 176.870 -0.005 0.000 0.943 34 L CA -0.162 54.676 54.840 -0.004 0.000 0.859 34 L CB 0.540 42.598 42.059 -0.001 0.000 1.313 34 L HN 1.318 nan 8.230 nan 0.000 0.406 35 G N 0.103 108.900 108.800 -0.005 0.000 2.699 35 G HA2 0.426 4.408 3.960 0.037 0.000 0.246 35 G HA3 0.426 4.408 3.960 0.037 0.000 0.246 35 G C 1.249 176.145 174.900 -0.006 0.000 1.219 35 G CA 0.644 45.740 45.100 -0.007 0.000 0.866 35 G HN 1.905 nan 8.290 nan 0.000 0.572 36 V N -0.374 119.535 119.914 -0.008 0.000 2.548 36 V HA -0.040 4.102 4.120 0.037 0.000 0.249 36 V C 2.617 178.707 176.094 -0.008 0.000 1.055 36 V CA 2.517 64.812 62.300 -0.009 0.000 1.065 36 V CB -0.205 31.610 31.823 -0.014 0.000 0.681 36 V HN 0.771 nan 8.190 nan 0.000 0.462 37 E N 0.398 120.594 120.200 -0.007 0.000 2.077 37 E HA -0.159 4.213 4.350 0.037 0.000 0.193 37 E C 2.176 178.775 176.600 -0.002 0.000 0.989 37 E CA 2.151 58.548 56.400 -0.005 0.000 0.800 37 E CB -0.664 29.033 29.700 -0.005 0.000 0.746 37 E HN 0.697 nan 8.360 nan 0.000 0.452 38 T N 0.879 115.433 114.554 -0.001 0.000 2.746 38 T HA -0.149 4.224 4.350 0.037 0.000 0.267 38 T C 1.673 176.375 174.700 0.004 0.000 1.039 38 T CA 1.112 63.213 62.100 0.001 0.000 1.142 38 T CB -0.258 68.610 68.868 0.001 0.000 0.866 38 T HN 0.050 nan 8.240 nan 0.000 0.444 39 L N 0.653 121.878 121.223 0.004 0.000 2.042 39 L HA -0.005 4.357 4.340 0.037 0.000 0.210 39 L C 2.324 179.201 176.870 0.010 0.000 1.076 39 L CA 1.356 56.201 54.840 0.008 0.000 0.749 39 L CB -0.924 41.139 42.059 0.006 0.000 0.893 39 L HN 0.304 nan 8.230 nan 0.000 0.432 40 I N -1.190 119.383 120.570 0.005 0.000 2.226 40 I HA -0.290 3.903 4.170 0.037 0.000 0.245 40 I C 2.359 178.483 176.117 0.011 0.000 1.100 40 I CA 0.930 62.234 61.300 0.006 0.000 1.374 40 I CB -0.360 37.638 38.000 -0.002 0.000 1.057 40 I HN 0.329 nan 8.210 nan 0.000 0.413 41 Q N 0.503 120.308 119.800 0.008 0.000 2.230 41 Q HA -0.018 4.344 4.340 0.037 0.000 0.202 41 Q C 2.359 178.367 176.000 0.013 0.000 0.963 41 Q CA 1.365 57.174 55.803 0.010 0.000 0.866 41 Q CB -0.353 28.388 28.738 0.006 0.000 0.931 41 Q HN 0.564 nan 8.270 nan 0.000 0.452 42 A N 0.475 123.303 122.820 0.014 0.000 2.172 42 A HA 0.039 4.381 4.320 0.037 0.000 0.216 42 A C 0.997 178.595 177.584 0.024 0.000 1.154 42 A CA 0.554 52.600 52.037 0.016 0.000 0.701 42 A CB 0.338 19.347 19.000 0.014 0.000 0.789 42 A HN 0.110 nan 8.150 nan 0.000 0.465 43 V N 0.790 120.724 119.914 0.034 0.000 2.313 43 V HA 0.194 4.336 4.120 0.037 0.000 0.262 43 V C -1.986 174.142 176.094 0.057 0.000 1.011 43 V CA -0.894 61.439 62.300 0.055 0.000 0.858 43 V CB 1.109 32.986 31.823 0.089 0.000 1.104 43 V HN 0.233 nan 8.190 nan 0.000 0.456 44 P HA -0.093 nan 4.420 nan 0.000 0.228 44 P C 0.973 178.307 177.300 0.056 0.000 1.151 44 P CA 0.896 64.019 63.100 0.037 0.000 0.770 44 P CB 0.635 32.350 31.700 0.024 0.000 0.786 45 E N -0.260 119.993 120.200 0.089 0.000 2.338 45 E HA -0.038 4.334 4.350 0.037 0.000 0.197 45 E C 1.942 178.654 176.600 0.186 0.000 1.007 45 E CA 0.474 56.963 56.400 0.149 0.000 0.849 45 E CB -0.933 28.869 29.700 0.170 0.000 0.774 45 E HN 0.293 nan 8.360 nan 0.000 0.506 46 L N 0.020 121.314 121.223 0.118 0.000 2.201 46 L HA -0.130 4.232 4.340 0.037 0.000 0.212 46 L C 1.605 178.473 176.870 -0.005 0.000 1.105 46 L CA 0.825 55.682 54.840 0.027 0.000 0.775 46 L CB -0.101 41.962 42.059 0.007 0.000 0.913 46 L HN -0.053 nan 8.230 nan 0.000 0.440 47 K N -0.453 119.958 120.400 0.018 0.000 2.589 47 K HA -0.022 4.321 4.320 0.037 0.000 0.192 47 K C 1.579 178.183 176.600 0.007 0.000 1.029 47 K CA 0.626 56.916 56.287 0.006 0.000 1.031 47 K CB -0.251 32.255 32.500 0.010 0.000 0.821 47 K HN 0.220 nan 8.250 nan 0.000 0.502 48 T N -0.728 113.837 114.554 0.019 0.000 3.037 48 T HA 0.131 4.503 4.350 0.037 0.000 0.252 48 T C 1.458 176.150 174.700 -0.012 0.000 1.073 48 T CA 0.337 62.450 62.100 0.021 0.000 1.091 48 T CB 0.148 69.054 68.868 0.064 0.000 0.935 48 T HN 0.061 nan 8.240 nan 0.000 0.488 49 L N 0.158 121.347 121.223 -0.056 0.000 2.253 49 L HA 0.564 4.926 4.340 0.037 0.000 0.205 49 L C 1.063 177.888 176.870 -0.076 0.000 1.078 49 L CA 0.127 54.906 54.840 -0.103 0.000 0.805 49 L CB -0.139 41.783 42.059 -0.228 0.000 0.963 49 L HN 0.229 nan 8.230 nan 0.000 0.459 50 A N -0.989 121.792 122.820 -0.064 0.000 2.566 50 A HA 0.477 4.819 4.320 0.037 0.000 0.290 50 A C -1.411 176.151 177.584 -0.036 0.000 1.071 50 A CA -0.748 51.260 52.037 -0.048 0.000 0.658 50 A CB 0.690 19.656 19.000 -0.057 0.000 1.285 50 A HN 0.014 nan 8.150 nan 0.000 0.427 51 N N 1.168 119.851 118.700 -0.029 0.000 2.402 51 N HA 0.330 5.093 4.740 0.037 0.000 0.252 51 N C -0.716 174.778 175.510 -0.026 0.000 1.118 51 N CA 0.342 53.378 53.050 -0.023 0.000 0.945 51 N CB 0.535 39.011 38.487 -0.018 0.000 1.147 51 N HN 0.554 nan 8.380 nan 0.000 0.495 52 I N 2.075 122.630 120.570 -0.025 0.000 2.440 52 I HA 0.197 4.390 4.170 0.037 0.000 0.294 52 I C 0.352 176.455 176.117 -0.022 0.000 0.995 52 I CA -0.335 60.948 61.300 -0.027 0.000 1.306 52 I CB 0.884 38.867 38.000 -0.028 0.000 1.407 52 I HN 0.126 nan 8.210 nan 0.000 0.501 53 K N 4.263 124.648 120.400 -0.025 0.000 2.471 53 K HA 0.481 4.823 4.320 0.037 0.000 0.252 53 K C -0.519 176.066 176.600 -0.024 0.000 0.938 53 K CA -0.658 55.616 56.287 -0.022 0.000 0.796 53 K CB 2.175 34.662 32.500 -0.021 0.000 1.161 53 K HN 0.741 nan 8.250 nan 0.000 0.425 54 G N 1.924 110.713 108.800 -0.020 0.000 2.335 54 G HA2 0.318 4.301 3.960 0.037 0.000 0.314 54 G HA3 0.318 4.301 3.960 0.037 0.000 0.314 54 G C -1.023 173.865 174.900 -0.019 0.000 1.129 54 G CA -0.160 44.928 45.100 -0.020 0.000 0.912 54 G HN 0.608 nan 8.290 nan 0.000 0.443 55 E N 1.547 121.733 120.200 -0.023 0.000 2.263 55 E HA 0.345 4.717 4.350 0.037 0.000 0.268 55 E C -1.078 175.509 176.600 -0.022 0.000 0.884 55 E CA -0.718 55.669 56.400 -0.021 0.000 0.766 55 E CB 1.900 31.586 29.700 -0.023 0.000 1.196 55 E HN 0.405 nan 8.360 nan 0.000 0.416 56 Q N 3.562 123.351 119.800 -0.018 0.000 2.347 56 Q HA 0.288 4.651 4.340 0.037 0.000 0.262 56 Q C -0.587 175.403 176.000 -0.015 0.000 0.980 56 Q CA -0.279 55.514 55.803 -0.017 0.000 0.867 56 Q CB 1.730 30.459 28.738 -0.014 0.000 1.242 56 Q HN 0.512 nan 8.270 nan 0.000 0.453 57 V N 2.326 122.230 119.914 -0.016 0.000 2.825 57 V HA 0.490 4.633 4.120 0.037 0.000 0.246 57 V C 0.268 176.355 176.094 -0.012 0.000 1.068 57 V CA 1.110 63.402 62.300 -0.013 0.000 1.088 57 V CB 0.124 31.940 31.823 -0.011 0.000 0.733 57 V HN 0.829 nan 8.190 nan 0.000 0.468 58 A N -1.410 121.402 122.820 -0.014 0.000 2.522 58 A HA 0.653 4.995 4.320 0.037 0.000 0.291 58 A C -0.700 176.871 177.584 -0.022 0.000 1.039 58 A CA -0.182 51.844 52.037 -0.017 0.000 0.643 58 A CB 0.956 19.945 19.000 -0.018 0.000 1.310 58 A HN -0.104 nan 8.150 nan 0.000 0.436 59 S N 0.539 116.224 115.700 -0.025 0.000 2.130 59 S HA 0.555 5.047 4.470 0.037 0.000 0.165 59 S C -0.752 173.827 174.600 -0.034 0.000 1.677 59 S CA -0.196 57.987 58.200 -0.028 0.000 1.227 59 S CB -0.786 62.401 63.200 -0.021 0.000 1.115 59 S HN 0.944 nan 8.310 nan 0.000 0.452 60 I N -1.001 119.539 120.570 -0.050 0.000 2.647 60 I HA 0.821 5.013 4.170 0.037 0.000 0.295 60 I C 0.487 176.556 176.117 -0.080 0.000 1.078 60 I CA -1.094 60.173 61.300 -0.055 0.000 1.048 60 I CB 1.100 39.070 38.000 -0.051 0.000 1.239 60 I HN 0.311 nan 8.210 nan 0.000 0.421 61 G N 2.326 111.089 108.800 -0.062 0.000 2.414 61 G HA2 0.264 4.246 3.960 0.037 0.000 0.236 61 G HA3 0.264 4.246 3.960 0.037 0.000 0.236 61 G C 0.894 175.739 174.900 -0.091 0.000 1.293 61 G CA 0.129 45.190 45.100 -0.066 0.000 0.869 61 G HN 1.006 nan 8.290 nan 0.000 0.556 62 S N 0.715 116.340 115.700 -0.125 0.000 2.555 62 S HA -0.082 4.410 4.470 0.037 0.000 0.230 62 S C 1.581 176.166 174.600 -0.025 0.000 0.978 62 S CA 1.214 59.328 58.200 -0.143 0.000 0.934 62 S CB -0.070 62.995 63.200 -0.225 0.000 0.766 62 S HN 0.673 nan 8.310 nan 0.000 0.533 63 E N 2.299 122.489 120.200 -0.017 0.000 2.204 63 E HA -0.011 4.361 4.350 0.037 0.000 0.195 63 E C 1.422 178.017 176.600 -0.009 0.000 0.990 63 E CA 0.932 57.330 56.400 -0.004 0.000 0.821 63 E CB -0.318 29.377 29.700 -0.009 0.000 0.750 63 E HN 0.533 nan 8.360 nan 0.000 0.477 64 N N 0.061 118.748 118.700 -0.021 0.000 2.230 64 N HA 0.083 4.845 4.740 0.037 0.000 0.202 64 N C -0.022 175.475 175.510 -0.021 0.000 1.119 64 N CA -0.166 52.872 53.050 -0.021 0.000 0.851 64 N CB 0.217 38.689 38.487 -0.024 0.000 0.990 64 N HN 0.187 nan 8.380 nan 0.000 0.497 65 M N 1.922 121.511 119.600 -0.018 0.000 2.250 65 M HA -0.004 4.498 4.480 0.037 0.000 0.337 65 M C 0.138 176.432 176.300 -0.010 0.000 1.161 65 M CA 0.298 55.596 55.300 -0.005 0.000 1.088 65 M CB 0.183 32.814 32.600 0.051 0.000 1.639 65 M HN 0.134 nan 8.290 nan 0.000 0.447 66 T N 0.794 115.329 114.554 -0.031 0.000 2.896 66 T HA 0.510 4.882 4.350 0.037 0.000 0.297 66 T C 0.803 175.449 174.700 -0.089 0.000 1.108 66 T CA -0.331 61.744 62.100 -0.042 0.000 1.004 66 T CB 1.073 69.923 68.868 -0.030 0.000 1.159 66 T HN 0.712 nan 8.240 nan 0.000 0.499 67 S N 0.791 116.442 115.700 -0.081 0.000 2.387 67 S HA -0.192 4.300 4.470 0.037 0.000 0.230 67 S C 1.151 175.682 174.600 -0.115 0.000 1.035 67 S CA 1.660 59.788 58.200 -0.120 0.000 1.014 67 S CB -0.840 62.351 63.200 -0.014 0.000 0.836 67 S HN 0.763 nan 8.310 nan 0.000 0.466 68 D N 1.030 121.394 120.400 -0.059 0.000 2.224 68 D HA 0.050 4.712 4.640 0.037 0.000 0.205 68 D C 1.917 178.185 176.300 -0.053 0.000 0.965 68 D CA 0.610 54.587 54.000 -0.039 0.000 0.852 68 D CB -0.259 40.531 40.800 -0.016 0.000 0.947 68 D HN 0.345 nan 8.370 nan 0.000 0.494 69 V N 0.387 120.259 119.914 -0.070 0.000 2.346 69 V HA -0.131 4.011 4.120 0.037 0.000 0.244 69 V C 2.485 178.512 176.094 -0.111 0.000 1.037 69 V CA 0.847 63.108 62.300 -0.065 0.000 1.029 69 V CB -0.381 31.415 31.823 -0.045 0.000 0.663 69 V HN 0.223 nan 8.190 nan 0.000 0.454 70 L N -0.577 120.513 121.223 -0.222 0.000 2.021 70 L HA -0.265 4.098 4.340 0.037 0.000 0.215 70 L C 2.448 179.106 176.870 -0.353 0.000 1.074 70 L CA 1.753 56.328 54.840 -0.441 0.000 0.760 70 L CB -0.579 40.899 42.059 -0.969 0.000 0.889 70 L HN 0.313 nan 8.230 nan 0.000 0.433 71 L N -0.963 120.130 121.223 -0.218 0.000 1.951 71 L HA -0.312 4.050 4.340 0.037 0.000 0.222 71 L C 2.592 179.472 176.870 0.016 0.000 1.078 71 L CA 2.153 57.001 54.840 0.013 0.000 0.778 71 L CB -1.168 40.917 42.059 0.044 0.000 0.893 71 L HN 0.249 nan 8.230 nan 0.000 0.436 72 T N 0.189 114.737 114.554 -0.010 0.000 2.649 72 T HA -0.284 4.088 4.350 0.037 0.000 0.268 72 T C 1.743 176.446 174.700 0.005 0.000 1.036 72 T CA 2.126 64.226 62.100 -0.000 0.000 1.157 72 T CB -0.405 68.457 68.868 -0.010 0.000 0.861 72 T HN 0.167 nan 8.240 nan 0.000 0.445 73 L N 0.762 121.982 121.223 -0.005 0.000 2.017 73 L HA 0.004 4.366 4.340 0.037 0.000 0.208 73 L C 2.645 179.539 176.870 0.041 0.000 1.073 73 L CA 2.160 57.006 54.840 0.010 0.000 0.745 73 L CB -1.136 40.932 42.059 0.015 0.000 0.894 73 L HN 0.210 nan 8.230 nan 0.000 0.432 74 S N -0.816 114.931 115.700 0.079 0.000 2.356 74 S HA -0.257 4.235 4.470 0.037 0.000 0.223 74 S C 2.158 176.814 174.600 0.094 0.000 1.032 74 S CA 1.678 59.964 58.200 0.144 0.000 1.005 74 S CB -0.290 63.093 63.200 0.305 0.000 0.867 74 S HN 0.493 nan 8.310 nan 0.000 0.449 75 K N -0.017 120.429 120.400 0.077 0.000 2.211 75 K HA -0.085 4.257 4.320 0.037 0.000 0.204 75 K C 2.385 179.004 176.600 0.032 0.000 1.047 75 K CA 1.232 57.550 56.287 0.051 0.000 0.935 75 K CB -0.075 32.450 32.500 0.042 0.000 0.728 75 K HN 0.156 nan 8.250 nan 0.000 0.452 76 R N 0.335 120.851 120.500 0.026 0.000 2.080 76 R HA -0.013 4.350 4.340 0.037 0.000 0.222 76 R C 1.801 178.105 176.300 0.007 0.000 1.107 76 R CA 0.966 57.072 56.100 0.011 0.000 0.980 76 R CB -0.387 29.914 30.300 0.002 0.000 0.879 76 R HN -0.076 nan 8.270 nan 0.000 0.439 77 V N 1.798 121.719 119.914 0.012 0.000 2.261 77 V HA -0.278 3.864 4.120 0.037 0.000 0.246 77 V C 1.708 177.808 176.094 0.011 0.000 1.047 77 V CA 2.159 64.462 62.300 0.004 0.000 1.015 77 V CB -0.692 31.138 31.823 0.012 0.000 0.642 77 V HN 0.381 nan 8.190 nan 0.000 0.446 78 N N 0.050 118.764 118.700 0.024 0.000 2.091 78 N HA -0.240 4.522 4.740 0.037 0.000 0.193 78 N C 1.876 177.392 175.510 0.011 0.000 1.021 78 N CA 1.771 54.833 53.050 0.020 0.000 0.862 78 N CB -0.344 38.159 38.487 0.026 0.000 1.018 78 N HN 0.619 nan 8.380 nan 0.000 0.429 79 E N 0.361 120.567 120.200 0.010 0.000 2.072 79 E HA -0.053 4.319 4.350 0.037 0.000 0.191 79 E C 1.998 178.598 176.600 -0.000 0.000 0.985 79 E CA 0.549 56.952 56.400 0.005 0.000 0.801 79 E CB 0.043 29.746 29.700 0.005 0.000 0.750 79 E HN 0.284 nan 8.360 nan 0.000 0.452 80 L N 0.477 121.698 121.223 -0.004 0.000 2.109 80 L HA -0.132 4.230 4.340 0.037 0.000 0.207 80 L C 2.386 179.251 176.870 -0.008 0.000 1.086 80 L CA 0.570 55.405 54.840 -0.009 0.000 0.760 80 L CB -0.188 41.862 42.059 -0.016 0.000 0.910 80 L HN 0.187 nan 8.230 nan 0.000 0.437 81 L N -0.432 120.788 121.223 -0.005 0.000 2.217 81 L HA -0.115 4.247 4.340 0.037 0.000 0.211 81 L C 2.752 179.621 176.870 -0.003 0.000 1.107 81 L CA 0.800 55.637 54.840 -0.004 0.000 0.783 81 L CB -0.660 41.399 42.059 0.001 0.000 0.919 81 L HN 0.239 nan 8.230 nan 0.000 0.442 82 A N 0.066 122.885 122.820 -0.001 0.000 2.014 82 A HA -0.073 4.269 4.320 0.037 0.000 0.218 82 A C 1.250 178.832 177.584 -0.004 0.000 1.163 82 A CA 0.346 52.382 52.037 -0.002 0.000 0.652 82 A CB -0.289 18.711 19.000 -0.000 0.000 0.808 82 A HN 0.290 nan 8.150 nan 0.000 0.449 83 R N 0.481 120.979 120.500 -0.005 0.000 2.623 83 R HA 0.193 4.555 4.340 0.037 0.000 0.271 83 R C 0.998 177.294 176.300 -0.007 0.000 1.043 83 R CA 0.322 56.418 56.100 -0.006 0.000 1.083 83 R CB 0.356 30.652 30.300 -0.007 0.000 0.974 83 R HN 0.351 nan 8.270 nan 0.000 0.436 84 S N 1.246 116.941 115.700 -0.007 0.000 2.447 84 S HA -0.123 4.369 4.470 0.037 0.000 0.233 84 S C 0.945 175.540 174.600 -0.009 0.000 1.006 84 S CA 1.323 59.518 58.200 -0.007 0.000 0.957 84 S CB -0.088 63.108 63.200 -0.007 0.000 0.773 84 S HN 0.768 nan 8.310 nan 0.000 0.507 85 D N 0.620 121.014 120.400 -0.009 0.000 2.368 85 D HA 0.102 4.764 4.640 0.037 0.000 0.218 85 D C -0.192 176.100 176.300 -0.013 0.000 1.112 85 D CA -0.081 53.913 54.000 -0.011 0.000 0.834 85 D CB -0.034 40.760 40.800 -0.010 0.000 0.953 85 D HN 0.145 nan 8.370 nan 0.000 0.505 86 V N 1.533 121.438 119.914 -0.014 0.000 2.349 86 V HA 0.140 4.282 4.120 0.037 0.000 0.284 86 V C 0.467 176.551 176.094 -0.017 0.000 1.014 86 V CA -0.635 61.654 62.300 -0.017 0.000 0.826 86 V CB 1.827 33.640 31.823 -0.017 0.000 1.009 86 V HN -0.045 nan 8.190 nan 0.000 0.431 87 D N 3.520 123.909 120.400 -0.019 0.000 2.249 87 D HA 0.175 4.838 4.640 0.037 0.000 0.205 87 D C 0.854 177.143 176.300 -0.019 0.000 0.962 87 D CA 1.217 55.206 54.000 -0.018 0.000 0.860 87 D CB 1.201 41.989 40.800 -0.019 0.000 0.955 87 D HN 0.708 nan 8.370 nan 0.000 0.505 88 G N -0.475 108.311 108.800 -0.024 0.000 2.601 88 G HA2 0.429 4.411 3.960 0.037 0.000 0.291 88 G HA3 0.429 4.411 3.960 0.037 0.000 0.291 88 G C -1.807 173.068 174.900 -0.041 0.000 1.456 88 G CA -0.447 44.637 45.100 -0.028 0.000 0.804 88 G HN -0.066 nan 8.290 nan 0.000 0.499 89 V N 0.448 120.331 119.914 -0.051 0.000 2.531 89 V HA 0.571 4.713 4.120 0.037 0.000 0.301 89 V C -0.212 175.815 176.094 -0.113 0.000 1.034 89 V CA -0.681 61.572 62.300 -0.078 0.000 0.865 89 V CB 1.623 33.397 31.823 -0.081 0.000 0.995 89 V HN 0.658 nan 8.190 nan 0.000 0.424 90 V N 6.426 126.268 119.914 -0.120 0.000 2.427 90 V HA 0.512 4.654 4.120 0.037 0.000 0.286 90 V C -0.155 175.812 176.094 -0.213 0.000 1.034 90 V CA -0.391 61.820 62.300 -0.149 0.000 0.893 90 V CB 1.743 33.507 31.823 -0.098 0.000 0.982 90 V HN 0.688 nan 8.190 nan 0.000 0.452 91 I N 3.328 123.684 120.570 -0.356 0.000 2.405 91 I HA 0.219 4.412 4.170 0.037 0.000 0.280 91 I C 0.540 176.525 176.117 -0.220 0.000 1.027 91 I CA -0.202 60.841 61.300 -0.429 0.000 1.161 91 I CB 1.463 38.900 38.000 -0.938 0.000 1.300 91 I HN 0.496 nan 8.210 nan 0.000 0.463 92 T N 4.672 119.180 114.554 -0.076 0.000 2.871 92 T HA 0.044 4.416 4.350 0.037 0.000 0.296 92 T C -0.472 174.304 174.700 0.127 0.000 0.998 92 T CA 0.972 63.086 62.100 0.023 0.000 1.162 92 T CB -0.245 68.623 68.868 0.000 0.000 0.947 92 T HN 0.520 nan 8.240 nan 0.000 0.536 93 H N 0.663 119.771 119.070 0.063 0.000 3.042 93 H HA 0.529 5.110 4.556 0.043 0.000 0.346 93 H C 0.253 175.636 175.328 0.093 0.000 1.294 93 H CA -0.312 55.805 56.048 0.115 0.000 1.141 93 H CB 1.043 30.967 29.762 0.271 0.000 1.872 93 H HN 0.764 nan 8.280 nan 0.000 0.541 94 G N -0.521 108.191 108.800 -0.147 0.000 2.580 94 G HA2 0.297 4.279 3.960 0.037 0.000 0.278 94 G HA3 0.297 4.279 3.960 0.037 0.000 0.278 94 G C 0.878 175.926 174.900 0.246 0.000 1.212 94 G CA 0.138 45.251 45.100 0.021 0.000 0.939 94 G HN 0.763 nan 8.290 nan 0.000 0.513 95 T N -3.141 111.547 114.554 0.223 0.000 3.040 95 T HA 0.028 4.400 4.350 0.037 0.000 0.252 95 T C 1.200 176.076 174.700 0.292 0.000 1.064 95 T CA 0.997 63.315 62.100 0.363 0.000 1.110 95 T CB 0.116 69.207 68.868 0.372 0.000 0.921 95 T HN 0.246 nan 8.240 nan 0.000 0.480 96 D N 1.265 121.763 120.400 0.163 0.000 2.371 96 D HA 0.070 4.732 4.640 0.037 0.000 0.221 96 D C 1.128 177.497 176.300 0.115 0.000 0.986 96 D CA 0.826 54.887 54.000 0.102 0.000 0.899 96 D CB 0.087 40.917 40.800 0.050 0.000 0.902 96 D HN 0.415 nan 8.370 nan 0.000 0.530 97 T N -0.439 114.224 114.554 0.180 0.000 3.407 97 T HA 0.115 4.487 4.350 0.037 0.000 0.308 97 T C 1.121 175.933 174.700 0.187 0.000 0.919 97 T CA -0.354 61.851 62.100 0.176 0.000 0.960 97 T CB 0.349 69.317 68.868 0.167 0.000 1.193 97 T HN 0.035 nan 8.240 nan 0.000 0.568 98 L N 1.211 122.562 121.223 0.213 0.000 2.622 98 L HA 0.028 4.390 4.340 0.037 0.000 0.233 98 L C 0.820 177.683 176.870 -0.011 0.000 1.156 98 L CA 1.353 56.214 54.840 0.035 0.000 0.866 98 L CB -0.196 41.930 42.059 0.112 0.000 0.980 98 L HN 0.188 nan 8.230 nan 0.000 0.448 99 D N -0.201 120.253 120.400 0.091 0.000 2.348 99 D HA -0.107 4.555 4.640 0.037 0.000 0.216 99 D C 1.678 177.981 176.300 0.004 0.000 0.970 99 D CA 0.793 54.832 54.000 0.064 0.000 0.889 99 D CB 0.415 41.264 40.800 0.082 0.000 0.912 99 D HN 0.547 nan 8.370 nan 0.000 0.524 100 E N -0.700 119.483 120.200 -0.027 0.000 2.520 100 E HA 0.131 4.503 4.350 0.037 0.000 0.201 100 E C 1.821 178.396 176.600 -0.040 0.000 0.894 100 E CA 0.029 56.441 56.400 0.021 0.000 1.161 100 E CB 0.004 29.733 29.700 0.049 0.000 1.137 100 E HN -0.083 nan 8.360 nan 0.000 0.510 101 S N 2.344 117.918 115.700 -0.211 0.000 2.353 101 S HA -0.093 4.399 4.470 0.037 0.000 0.222 101 S C -0.919 173.368 174.600 -0.522 0.000 1.035 101 S CA 1.642 59.634 58.200 -0.347 0.000 1.025 101 S CB -1.163 61.711 63.200 -0.543 0.000 0.902 101 S HN 0.095 nan 8.310 nan 0.000 0.440 102 P HA -0.132 nan 4.420 nan 0.000 0.215 102 P C 1.202 178.412 177.300 -0.150 0.000 1.153 102 P CA 1.008 63.626 63.100 -0.803 0.000 0.853 102 P CB -0.081 31.217 31.700 -0.671 0.000 0.788 103 Y N -0.771 119.409 120.300 -0.200 0.000 2.181 103 Y HA -0.178 4.321 4.550 -0.085 0.000 0.288 103 Y C 2.230 178.095 175.900 -0.058 0.000 1.146 103 Y CA 0.818 58.851 58.100 -0.111 0.000 1.164 103 Y CB -1.317 37.081 38.460 -0.103 0.000 0.982 103 Y HN -0.157 nan 8.280 nan 0.000 0.515 104 F N -0.063 119.768 119.950 -0.198 0.000 2.043 104 F HA -0.330 4.227 4.527 0.049 0.000 0.297 104 F C 2.180 177.873 175.800 -0.180 0.000 1.118 104 F CA 1.899 59.754 58.000 -0.242 0.000 1.202 104 F CB -0.493 38.427 39.000 -0.134 0.000 0.965 104 F HN -0.009 nan 8.300 nan 0.000 0.482 105 L N 0.206 121.571 121.223 0.237 0.000 2.201 105 L HA -0.221 4.141 4.340 0.037 0.000 0.212 105 L C 2.022 178.940 176.870 0.081 0.000 1.105 105 L CA 1.551 56.520 54.840 0.216 0.000 0.775 105 L CB -1.531 40.744 42.059 0.359 0.000 0.913 105 L HN 0.300 nan 8.230 nan 0.000 0.440 106 N N 0.562 119.279 118.700 0.028 0.000 2.149 106 N HA -0.188 4.574 4.740 0.037 0.000 0.188 106 N C 1.787 177.294 175.510 -0.004 0.000 1.019 106 N CA 1.333 54.402 53.050 0.030 0.000 0.857 106 N CB -0.013 38.518 38.487 0.074 0.000 0.997 106 N HN 0.300 nan 8.380 nan 0.000 0.426 107 L N -2.166 118.951 121.223 -0.176 0.000 2.307 107 L HA 0.108 4.470 4.340 0.037 0.000 0.211 107 L C 1.874 178.699 176.870 -0.075 0.000 1.099 107 L CA 0.876 55.635 54.840 -0.134 0.000 0.816 107 L CB -0.196 41.565 42.059 -0.497 0.000 0.952 107 L HN 0.149 nan 8.230 nan 0.000 0.455 108 T N -0.980 113.487 114.554 -0.144 0.000 3.023 108 T HA 0.194 4.566 4.350 0.037 0.000 0.253 108 T C 0.614 175.318 174.700 0.007 0.000 1.038 108 T CA -0.081 61.960 62.100 -0.099 0.000 0.962 108 T CB 0.202 68.941 68.868 -0.216 0.000 1.018 108 T HN -0.132 nan 8.240 nan 0.000 0.521 109 V N 2.200 122.136 119.914 0.036 0.000 2.732 109 V HA 0.374 4.516 4.120 0.037 0.000 0.297 109 V C 0.694 176.810 176.094 0.038 0.000 1.060 109 V CA -0.095 62.236 62.300 0.051 0.000 1.038 109 V CB 1.481 33.347 31.823 0.071 0.000 1.003 109 V HN 0.131 nan 8.190 nan 0.000 0.481 110 K N 1.498 121.915 120.400 0.029 0.000 2.506 110 K HA 0.334 4.676 4.320 0.037 0.000 0.204 110 K C -0.024 176.582 176.600 0.010 0.000 1.045 110 K CA 0.141 56.437 56.287 0.015 0.000 1.074 110 K CB 0.888 33.394 32.500 0.010 0.000 0.842 110 K HN 0.627 nan 8.250 nan 0.000 0.514 111 S N -0.291 115.420 115.700 0.018 0.000 2.599 111 S HA 0.191 4.683 4.470 0.037 0.000 0.287 111 S C -0.192 174.421 174.600 0.021 0.000 1.105 111 S CA -0.714 57.494 58.200 0.013 0.000 0.899 111 S CB 1.071 64.277 63.200 0.010 0.000 1.100 111 S HN 0.289 nan 8.310 nan 0.000 0.482 112 D N 1.544 121.951 120.400 0.013 0.000 2.347 112 D HA 0.103 4.765 4.640 0.037 0.000 0.213 112 D C 0.195 176.505 176.300 0.015 0.000 0.985 112 D CA 0.362 54.372 54.000 0.018 0.000 0.879 112 D CB -0.042 40.760 40.800 0.003 0.000 0.919 112 D HN 0.291 nan 8.370 nan 0.000 0.526 113 K N 1.053 121.459 120.400 0.010 0.000 2.414 113 K HA 0.155 4.497 4.320 0.037 0.000 0.272 113 K C -2.375 174.232 176.600 0.011 0.000 0.993 113 K CA -1.386 54.904 56.287 0.005 0.000 0.964 113 K CB 0.369 32.869 32.500 -0.000 0.000 0.925 113 K HN 0.032 nan 8.250 nan 0.000 0.487 114 P HA 0.020 nan 4.420 nan 0.000 0.271 114 P C -1.076 176.229 177.300 0.007 0.000 1.226 114 P CA -0.190 62.918 63.100 0.014 0.000 0.765 114 P CB 0.646 32.354 31.700 0.013 0.000 0.835 115 V N 5.678 125.607 119.914 0.025 0.000 2.293 115 V HA 0.154 4.296 4.120 0.037 0.000 0.275 115 V C 0.061 176.179 176.094 0.040 0.000 1.021 115 V CA -0.478 61.829 62.300 0.011 0.000 0.815 115 V CB 1.473 33.324 31.823 0.046 0.000 1.025 115 V HN 0.228 nan 8.190 nan 0.000 0.448 116 V N 5.932 125.832 119.914 -0.024 0.000 2.294 116 V HA 0.416 4.558 4.120 0.037 0.000 0.272 116 V C -0.051 176.017 176.094 -0.044 0.000 1.027 116 V CA -0.576 61.733 62.300 0.015 0.000 0.823 116 V CB 0.640 32.465 31.823 0.002 0.000 1.030 116 V HN 0.576 nan 8.190 nan 0.000 0.457 117 F N 3.601 123.524 119.950 -0.044 0.000 2.506 117 F HA 0.469 5.019 4.527 0.038 0.000 0.351 117 F C 0.439 176.197 175.800 -0.070 0.000 1.136 117 F CA 0.549 58.510 58.000 -0.065 0.000 1.298 117 F CB 1.232 40.162 39.000 -0.116 0.000 1.145 117 F HN 0.309 nan 8.300 nan 0.000 0.593 118 V N 1.762 121.740 119.914 0.108 0.000 3.147 118 V HA 0.940 5.082 4.120 0.037 0.000 0.306 118 V C -1.246 174.895 176.094 0.079 0.000 1.209 118 V CA -0.296 62.034 62.300 0.050 0.000 1.023 118 V CB 1.966 33.799 31.823 0.016 0.000 1.059 118 V HN 1.066 nan 8.190 nan 0.000 0.435 119 A N 3.087 125.935 122.820 0.047 0.000 2.536 119 A HA 1.059 5.402 4.320 0.037 0.000 0.293 119 A C -1.094 176.537 177.584 0.079 0.000 1.119 119 A CA -0.150 51.934 52.037 0.079 0.000 0.654 119 A CB 1.349 20.410 19.000 0.102 0.000 1.291 119 A HN 2.357 nan 8.150 nan 0.000 0.439 120 A N -0.389 122.490 122.820 0.098 0.000 2.515 120 A HA 0.654 4.996 4.320 0.037 0.000 0.298 120 A C 0.064 177.712 177.584 0.108 0.000 1.059 120 A CA -0.462 51.631 52.037 0.094 0.000 0.698 120 A CB 1.065 20.103 19.000 0.063 0.000 1.289 120 A HN 0.762 nan 8.150 nan 0.000 0.404 121 M N 0.202 119.864 119.600 0.103 0.000 2.486 121 M HA 0.159 4.661 4.480 0.037 0.000 0.264 121 M C 0.730 177.062 176.300 0.054 0.000 1.125 121 M CA 1.150 56.503 55.300 0.088 0.000 1.144 121 M CB -0.544 32.106 32.600 0.085 0.000 1.353 121 M HN 0.703 nan 8.290 nan 0.000 0.466 122 R N 0.216 120.743 120.500 0.046 0.000 2.589 122 R HA 0.405 4.767 4.340 0.037 0.000 0.293 122 R C -2.392 173.925 176.300 0.028 0.000 0.963 122 R CA -1.749 54.369 56.100 0.031 0.000 0.905 122 R CB 0.958 31.273 30.300 0.025 0.000 1.144 122 R HN -0.081 nan 8.270 nan 0.000 0.459 123 P HA -0.012 nan 4.420 nan 0.000 0.269 123 P C -0.024 177.285 177.300 0.016 0.000 1.215 123 P CA 0.137 63.247 63.100 0.017 0.000 0.780 123 P CB 0.733 32.440 31.700 0.011 0.000 0.898 124 A N 1.967 124.795 122.820 0.015 0.000 2.032 124 A HA -0.198 4.144 4.320 0.037 0.000 0.221 124 A C 2.231 179.820 177.584 0.009 0.000 1.165 124 A CA 2.319 54.363 52.037 0.013 0.000 0.645 124 A CB -1.740 17.267 19.000 0.012 0.000 0.807 124 A HN 0.554 nan 8.150 nan 0.000 0.453 125 T N -0.424 114.135 114.554 0.008 0.000 2.867 125 T HA 0.230 4.602 4.350 0.037 0.000 0.268 125 T C 0.971 175.675 174.700 0.005 0.000 1.057 125 T CA 0.879 62.982 62.100 0.005 0.000 1.136 125 T CB -0.547 68.323 68.868 0.004 0.000 0.874 125 T HN 0.601 nan 8.240 nan 0.000 0.466 126 A N 1.875 124.700 122.820 0.007 0.000 2.407 126 A HA 0.504 4.846 4.320 0.037 0.000 0.248 126 A C 0.504 178.091 177.584 0.006 0.000 1.082 126 A CA -0.648 51.393 52.037 0.007 0.000 0.785 126 A CB -0.224 18.782 19.000 0.009 0.000 1.020 126 A HN 0.650 nan 8.150 nan 0.000 0.489 127 I N -0.207 120.365 120.570 0.004 0.000 2.906 127 I HA 0.058 4.250 4.170 0.037 0.000 0.302 127 I C 0.469 176.588 176.117 0.004 0.000 1.220 127 I CA 0.813 62.115 61.300 0.003 0.000 1.441 127 I CB -0.515 37.486 38.000 0.001 0.000 1.336 127 I HN 0.720 nan 8.210 nan 0.000 0.565 128 S N 2.645 118.347 115.700 0.002 0.000 3.641 128 S HA -0.168 4.324 4.470 0.037 0.000 0.346 128 S C 0.649 175.254 174.600 0.007 0.000 1.074 128 S CA 0.604 58.805 58.200 0.003 0.000 1.026 128 S CB -1.470 61.732 63.200 0.002 0.000 0.908 128 S HN 1.256 nan 8.310 nan 0.000 0.479 129 A N 1.369 124.194 122.820 0.008 0.000 2.587 129 A HA 0.249 4.591 4.320 0.037 0.000 0.233 129 A C 1.263 178.857 177.584 0.017 0.000 1.049 129 A CA 0.658 52.703 52.037 0.014 0.000 0.754 129 A CB 0.213 19.221 19.000 0.013 0.000 0.977 129 A HN 0.605 nan 8.150 nan 0.000 0.509 130 D N 2.264 122.680 120.400 0.026 0.000 2.355 130 D HA 0.022 4.684 4.640 0.037 0.000 0.206 130 D C 1.532 177.853 176.300 0.035 0.000 1.010 130 D CA 0.886 54.904 54.000 0.030 0.000 0.875 130 D CB -0.861 39.963 40.800 0.040 0.000 0.966 130 D HN 0.565 nan 8.370 nan 0.000 0.512 131 G N 2.286 111.108 108.800 0.037 0.000 2.514 131 G HA2 -0.235 3.747 3.960 0.037 0.000 0.217 131 G HA3 -0.235 3.747 3.960 0.037 0.000 0.217 131 G C -0.543 174.381 174.900 0.041 0.000 1.198 131 G CA 1.070 46.193 45.100 0.039 0.000 0.780 131 G HN 0.310 nan 8.290 nan 0.000 0.565 132 P HA -0.183 nan 4.420 nan 0.000 0.215 132 P C 2.011 179.348 177.300 0.062 0.000 1.163 132 P CA 1.642 64.767 63.100 0.041 0.000 0.894 132 P CB -0.119 31.594 31.700 0.022 0.000 0.791 133 M N -0.960 118.664 119.600 0.040 0.000 2.132 133 M HA -0.087 4.415 4.480 0.037 0.000 0.263 133 M C 1.491 177.845 176.300 0.091 0.000 1.065 133 M CA 1.722 57.050 55.300 0.047 0.000 1.122 133 M CB -1.354 31.248 32.600 0.004 0.000 1.365 133 M HN -0.211 nan 8.290 nan 0.000 0.411 134 N N 0.118 118.856 118.700 0.064 0.000 2.120 134 N HA -0.139 4.623 4.740 0.037 0.000 0.188 134 N C 1.592 177.137 175.510 0.059 0.000 1.024 134 N CA 1.312 54.395 53.050 0.055 0.000 0.852 134 N CB -0.608 37.905 38.487 0.043 0.000 1.003 134 N HN 0.350 nan 8.380 nan 0.000 0.424 135 L N -0.198 121.064 121.223 0.065 0.000 2.156 135 L HA -0.053 4.309 4.340 0.037 0.000 0.208 135 L C 2.035 178.944 176.870 0.064 0.000 1.095 135 L CA 1.324 56.194 54.840 0.049 0.000 0.770 135 L CB -0.778 41.306 42.059 0.042 0.000 0.914 135 L HN 0.191 nan 8.230 nan 0.000 0.439 136 Y N -0.177 120.117 120.300 -0.010 0.000 2.163 136 Y HA -0.065 4.507 4.550 0.037 0.000 0.288 136 Y C 2.282 178.173 175.900 -0.014 0.000 1.136 136 Y CA 1.791 59.884 58.100 -0.011 0.000 1.147 136 Y CB -0.628 37.827 38.460 -0.009 0.000 0.987 136 Y HN 0.185 nan 8.280 nan 0.000 0.509 137 G N 0.122 109.055 108.800 0.221 0.000 2.446 137 G HA2 -0.343 3.639 3.960 0.037 0.000 0.217 137 G HA3 -0.343 3.639 3.960 0.037 0.000 0.217 137 G C 1.800 176.690 174.900 -0.015 0.000 1.168 137 G CA 1.178 46.341 45.100 0.105 0.000 0.771 137 G HN 0.613 nan 8.290 nan 0.000 0.551 138 A N 0.001 122.812 122.820 -0.014 0.000 1.883 138 A HA 0.031 4.373 4.320 0.037 0.000 0.217 138 A C 2.641 180.185 177.584 -0.066 0.000 1.186 138 A CA 2.071 54.090 52.037 -0.030 0.000 0.624 138 A CB -0.765 18.222 19.000 -0.022 0.000 0.822 138 A HN 0.295 nan 8.150 nan 0.000 0.444 139 V N 0.295 120.143 119.914 -0.110 0.000 2.295 139 V HA -0.269 3.873 4.120 0.037 0.000 0.246 139 V C 2.543 178.536 176.094 -0.168 0.000 1.049 139 V CA 2.373 64.589 62.300 -0.140 0.000 1.024 139 V CB -0.698 31.021 31.823 -0.173 0.000 0.648 139 V HN 0.718 nan 8.190 nan 0.000 0.447 140 K N -0.090 120.157 120.400 -0.256 0.000 2.113 140 K HA -0.189 4.153 4.320 0.037 0.000 0.208 140 K C 2.017 178.558 176.600 -0.098 0.000 1.047 140 K CA 1.749 57.899 56.287 -0.228 0.000 0.928 140 K CB -0.194 32.145 32.500 -0.268 0.000 0.716 140 K HN 0.325 nan 8.250 nan 0.000 0.446 141 V N 0.919 120.797 119.914 -0.061 0.000 2.307 141 V HA -0.196 3.946 4.120 0.037 0.000 0.245 141 V C 2.392 178.499 176.094 0.021 0.000 1.045 141 V CA 1.945 64.250 62.300 0.009 0.000 1.024 141 V CB -0.532 31.306 31.823 0.026 0.000 0.651 141 V HN 0.523 nan 8.190 nan 0.000 0.449 142 A N -0.206 122.606 122.820 -0.013 0.000 1.972 142 A HA -0.052 4.290 4.320 0.037 0.000 0.219 142 A C 2.295 179.865 177.584 -0.023 0.000 1.169 142 A CA 1.887 53.914 52.037 -0.016 0.000 0.635 142 A CB -0.584 18.393 19.000 -0.038 0.000 0.810 142 A HN 0.572 nan 8.150 nan 0.000 0.446 143 A N -0.732 122.063 122.820 -0.042 0.000 2.067 143 A HA 0.046 4.388 4.320 0.037 0.000 0.217 143 A C 0.979 178.549 177.584 -0.023 0.000 1.156 143 A CA 0.670 52.681 52.037 -0.042 0.000 0.683 143 A CB -0.252 18.707 19.000 -0.068 0.000 0.808 143 A HN 0.415 nan 8.150 nan 0.000 0.455 144 D N 0.047 120.443 120.400 -0.006 0.000 2.383 144 D HA 0.095 4.757 4.640 0.037 0.000 0.252 144 D C 0.874 177.185 176.300 0.019 0.000 1.166 144 D CA 0.116 54.126 54.000 0.018 0.000 0.879 144 D CB 0.948 41.785 40.800 0.061 0.000 1.164 144 D HN 0.217 nan 8.370 nan 0.000 0.462 145 K N 2.913 123.316 120.400 0.006 0.000 2.280 145 K HA -0.108 4.234 4.320 0.037 0.000 0.202 145 K C 1.540 178.132 176.600 -0.015 0.000 1.047 145 K CA 0.555 56.839 56.287 -0.005 0.000 0.942 145 K CB 0.097 32.592 32.500 -0.008 0.000 0.739 145 K HN 0.447 nan 8.250 nan 0.000 0.457 146 N N -0.355 118.344 118.700 -0.001 0.000 2.515 146 N HA -0.033 4.730 4.740 0.037 0.000 0.185 146 N C 0.563 175.978 175.510 -0.158 0.000 1.109 146 N CA 0.251 53.276 53.050 -0.041 0.000 0.903 146 N CB 0.258 38.763 38.487 0.030 0.000 0.969 146 N HN 0.023 nan 8.380 nan 0.000 0.450 147 S N 0.126 115.786 115.700 -0.067 0.000 2.528 147 S HA 0.125 4.617 4.470 0.037 0.000 0.219 147 S C 0.470 175.009 174.600 -0.103 0.000 0.985 147 S CA -0.043 58.100 58.200 -0.096 0.000 0.914 147 S CB 0.243 63.502 63.200 0.097 0.000 0.776 147 S HN 0.294 nan 8.310 nan 0.000 0.526 148 R N 0.622 121.076 120.500 -0.076 0.000 2.756 148 R HA 0.286 4.648 4.340 0.037 0.000 0.264 148 R C 1.422 177.695 176.300 -0.046 0.000 1.026 148 R CA 0.821 56.894 56.100 -0.044 0.000 1.121 148 R CB -0.081 30.200 30.300 -0.032 0.000 0.999 148 R HN 0.266 nan 8.270 nan 0.000 0.449 149 G N 1.502 110.305 108.800 0.005 0.000 2.212 149 G HA2 -0.363 3.619 3.960 0.037 0.000 0.267 149 G HA3 -0.363 3.619 3.960 0.037 0.000 0.267 149 G C 0.644 175.616 174.900 0.121 0.000 1.002 149 G CA 0.805 45.942 45.100 0.061 0.000 0.729 149 G HN 0.665 nan 8.290 nan 0.000 0.517 150 R N -0.192 120.314 120.500 0.010 0.000 2.362 150 R HA 0.454 4.816 4.340 0.037 0.000 0.227 150 R C 1.532 177.680 176.300 -0.254 0.000 0.905 150 R CA 0.577 56.623 56.100 -0.089 0.000 1.067 150 R CB 0.385 30.597 30.300 -0.146 0.000 1.078 150 R HN 1.367 nan 8.270 nan 0.000 0.516 151 G N 0.494 109.161 108.800 -0.221 0.000 2.660 151 G HA2 -0.237 3.746 3.960 0.037 0.000 0.247 151 G HA3 -0.237 3.746 3.960 0.037 0.000 0.247 151 G C -0.645 174.216 174.900 -0.065 0.000 1.328 151 G CA -0.843 44.077 45.100 -0.300 0.000 0.884 151 G HN -0.020 nan 8.290 nan 0.000 0.531 152 V N 1.205 121.109 119.914 -0.015 0.000 2.508 152 V HA 0.438 4.580 4.120 0.037 0.000 0.281 152 V C 1.135 177.271 176.094 0.070 0.000 1.041 152 V CA -0.020 62.325 62.300 0.074 0.000 1.016 152 V CB 0.701 32.606 31.823 0.136 0.000 0.984 152 V HN 0.620 nan 8.190 nan 0.000 0.478 153 L N 5.479 126.770 121.223 0.114 0.000 2.360 153 L HA 0.626 4.988 4.340 0.037 0.000 0.271 153 L C -0.454 176.491 176.870 0.125 0.000 1.057 153 L CA -0.692 54.213 54.840 0.108 0.000 0.803 153 L CB 1.763 43.888 42.059 0.110 0.000 1.207 153 L HN 0.311 nan 8.230 nan 0.000 0.445 154 V N 3.086 123.045 119.914 0.075 0.000 2.398 154 V HA 0.246 4.388 4.120 0.037 0.000 0.282 154 V C -0.253 175.835 176.094 -0.010 0.000 1.014 154 V CA -0.517 61.794 62.300 0.018 0.000 0.838 154 V CB 1.891 33.666 31.823 -0.079 0.000 1.018 154 V HN 0.404 nan 8.190 nan 0.000 0.432 155 V N 7.166 127.073 119.914 -0.012 0.000 2.364 155 V HA 0.598 4.740 4.120 0.037 0.000 0.272 155 V C -0.297 175.766 176.094 -0.051 0.000 1.036 155 V CA -0.185 62.097 62.300 -0.029 0.000 0.880 155 V CB 1.283 33.100 31.823 -0.010 0.000 0.991 155 V HN 0.634 nan 8.190 nan 0.000 0.460 156 L N 3.599 124.789 121.223 -0.056 0.000 2.465 156 L HA 0.541 4.903 4.340 0.037 0.000 0.257 156 L C 0.222 177.085 176.870 -0.011 0.000 0.988 156 L CA -0.640 54.193 54.840 -0.011 0.000 0.827 156 L CB 1.736 43.813 42.059 0.029 0.000 1.397 156 L HN 0.572 nan 8.230 nan 0.000 0.410 157 N N 1.930 120.637 118.700 0.011 0.000 2.714 157 N HA -0.227 4.535 4.740 0.037 0.000 0.252 157 N C -0.271 175.200 175.510 -0.064 0.000 1.014 157 N CA 1.163 54.210 53.050 -0.005 0.000 0.735 157 N CB -0.788 37.715 38.487 0.027 0.000 0.924 157 N HN 0.788 nan 8.380 nan 0.000 0.540 158 D N -2.873 117.492 120.400 -0.058 0.000 3.077 158 D HA -0.237 4.425 4.640 0.037 0.000 0.217 158 D C -0.366 175.837 176.300 -0.162 0.000 1.162 158 D CA 1.200 55.154 54.000 -0.077 0.000 0.943 158 D CB -0.508 40.259 40.800 -0.054 0.000 1.122 158 D HN 0.562 nan 8.370 nan 0.000 0.413 159 R N 0.192 120.539 120.500 -0.255 0.000 2.732 159 R HA 0.686 5.048 4.340 0.037 0.000 0.278 159 R C 0.539 176.697 176.300 -0.236 0.000 0.976 159 R CA -0.744 55.082 56.100 -0.458 0.000 0.963 159 R CB 1.095 30.694 30.300 -1.168 0.000 1.150 159 R HN 0.065 nan 8.270 nan 0.000 0.478 160 I N 1.302 121.790 120.570 -0.136 0.000 2.388 160 I HA 0.286 4.478 4.170 0.037 0.000 0.281 160 I C 0.670 176.904 176.117 0.195 0.000 1.046 160 I CA -0.572 60.742 61.300 0.023 0.000 1.187 160 I CB 1.612 39.614 38.000 0.002 0.000 1.351 160 I HN 0.557 nan 8.210 nan 0.000 0.472 161 G N 3.143 112.075 108.800 0.221 0.000 2.400 161 G HA2 0.336 4.318 3.960 0.037 0.000 0.301 161 G HA3 0.336 4.318 3.960 0.037 0.000 0.301 161 G C -0.384 174.623 174.900 0.179 0.000 1.154 161 G CA -0.272 45.017 45.100 0.315 0.000 0.852 161 G HN 0.460 nan 8.290 nan 0.000 0.511 162 S N 0.205 116.008 115.700 0.172 0.000 2.545 162 S HA 0.407 4.899 4.470 0.037 0.000 0.275 162 S C 1.682 176.268 174.600 -0.024 0.000 1.299 162 S CA 0.093 58.322 58.200 0.048 0.000 1.048 162 S CB 0.986 64.181 63.200 -0.009 0.000 0.938 162 S HN 1.006 nan 8.310 nan 0.000 0.496 163 A N 4.617 127.404 122.820 -0.055 0.000 2.032 163 A HA -0.137 4.205 4.320 0.037 0.000 0.221 163 A C 2.075 179.584 177.584 -0.125 0.000 1.165 163 A CA 1.886 53.886 52.037 -0.062 0.000 0.645 163 A CB -0.522 18.474 19.000 -0.007 0.000 0.807 163 A HN 0.800 nan 8.150 nan 0.000 0.453 164 R N -0.885 119.446 120.500 -0.282 0.000 2.075 164 R HA 0.061 4.423 4.340 0.037 0.000 0.226 164 R C 1.387 177.344 176.300 -0.572 0.000 1.114 164 R CA 1.845 57.602 56.100 -0.571 0.000 0.972 164 R CB -0.699 29.134 30.300 -0.778 0.000 0.869 164 R HN 0.534 nan 8.270 nan 0.000 0.437 165 F N -0.610 119.292 119.950 -0.081 0.000 2.453 165 F HA 0.315 4.919 4.527 0.130 0.000 0.284 165 F C 0.967 176.746 175.800 -0.035 0.000 1.065 165 F CA -0.726 57.233 58.000 -0.068 0.000 1.411 165 F CB 0.016 38.984 39.000 -0.052 0.000 1.131 165 F HN -0.177 nan 8.300 nan 0.000 0.582 166 I N 1.550 122.224 120.570 0.173 0.000 2.815 166 I HA -0.046 4.146 4.170 0.037 0.000 0.291 166 I C 0.119 176.358 176.117 0.204 0.000 1.209 166 I CA 1.059 62.475 61.300 0.194 0.000 1.431 166 I CB 0.300 38.427 38.000 0.212 0.000 1.351 166 I HN 0.082 nan 8.210 nan 0.000 0.585 167 S N 4.890 120.753 115.700 0.271 0.000 2.550 167 S HA 0.233 4.725 4.470 0.037 0.000 0.270 167 S C -0.532 174.125 174.600 0.094 0.000 1.145 167 S CA -0.892 57.446 58.200 0.231 0.000 0.852 167 S CB 2.022 65.277 63.200 0.090 0.000 1.119 167 S HN 0.527 nan 8.310 nan 0.000 0.465 168 K N 1.940 122.255 120.400 -0.141 0.000 2.307 168 K HA 0.116 4.458 4.320 0.037 0.000 0.285 168 K C 1.270 177.703 176.600 -0.279 0.000 1.073 168 K CA 0.456 56.371 56.287 -0.620 0.000 0.996 168 K CB -0.169 32.065 32.500 -0.443 0.000 0.994 168 K HN 0.715 nan 8.250 nan 0.000 0.452 169 T N 0.567 114.974 114.554 -0.245 0.000 3.057 169 T HA 0.026 4.399 4.350 0.037 0.000 0.254 169 T C 0.581 175.217 174.700 -0.107 0.000 1.094 169 T CA -0.122 61.907 62.100 -0.119 0.000 1.088 169 T CB -0.003 68.823 68.868 -0.069 0.000 0.934 169 T HN 0.447 nan 8.240 nan 0.000 0.497 170 N N -0.113 118.500 118.700 -0.145 0.000 2.240 170 N HA 0.557 5.319 4.740 0.037 0.000 0.302 170 N C 0.977 176.419 175.510 -0.113 0.000 1.106 170 N CA 0.080 53.069 53.050 -0.101 0.000 0.778 170 N CB 2.177 40.618 38.487 -0.078 0.000 1.431 170 N HN 0.078 nan 8.380 nan 0.000 0.479 171 A N 1.788 124.563 122.820 -0.075 0.000 1.930 171 A HA -0.020 4.322 4.320 0.037 0.000 0.217 171 A C 1.193 178.743 177.584 -0.056 0.000 1.175 171 A CA 1.698 53.697 52.037 -0.065 0.000 0.627 171 A CB -0.065 18.907 19.000 -0.046 0.000 0.815 171 A HN 0.631 nan 8.150 nan 0.000 0.443 172 S N -1.584 114.088 115.700 -0.047 0.000 2.817 172 S HA 0.129 4.621 4.470 0.037 0.000 0.262 172 S C 0.387 174.976 174.600 -0.018 0.000 1.051 172 S CA 0.210 58.394 58.200 -0.026 0.000 1.185 172 S CB 0.388 63.576 63.200 -0.019 0.000 1.152 172 S HN 0.739 nan 8.310 nan 0.000 0.653 173 T N -0.074 114.463 114.554 -0.028 0.000 2.934 173 T HA 0.574 4.946 4.350 0.037 0.000 0.283 173 T C 1.188 175.892 174.700 0.005 0.000 1.005 173 T CA -0.762 61.331 62.100 -0.012 0.000 1.041 173 T CB 0.874 69.732 68.868 -0.015 0.000 1.042 173 T HN -0.018 nan 8.240 nan 0.000 0.505 174 L N 0.744 121.981 121.223 0.024 0.000 2.131 174 L HA -0.050 4.312 4.340 0.037 0.000 0.210 174 L C 1.771 178.685 176.870 0.074 0.000 1.092 174 L CA 1.562 56.432 54.840 0.050 0.000 0.759 174 L CB -0.354 41.729 42.059 0.040 0.000 0.903 174 L HN 0.829 nan 8.230 nan 0.000 0.435 175 D N -2.299 118.134 120.400 0.054 0.000 2.388 175 D HA -0.030 4.633 4.640 0.037 0.000 0.221 175 D C 1.380 177.720 176.300 0.066 0.000 1.133 175 D CA 0.257 54.304 54.000 0.079 0.000 0.831 175 D CB -0.183 40.654 40.800 0.063 0.000 0.962 175 D HN 0.128 nan 8.370 nan 0.000 0.502 176 T N 0.164 114.706 114.554 -0.019 0.000 2.680 176 T HA -0.220 4.153 4.350 0.037 0.000 0.268 176 T C 0.651 175.220 174.700 -0.219 0.000 1.033 176 T CA 0.894 62.876 62.100 -0.197 0.000 1.152 176 T CB -0.631 67.948 68.868 -0.480 0.000 0.859 176 T HN 0.218 nan 8.240 nan 0.000 0.452 177 F N 2.615 122.624 119.950 0.098 0.000 2.439 177 F HA 0.399 4.946 4.527 0.034 0.000 0.356 177 F C 0.729 176.670 175.800 0.235 0.000 1.161 177 F CA -0.421 57.660 58.000 0.136 0.000 1.151 177 F CB 0.214 39.291 39.000 0.129 0.000 1.222 177 F HN -0.120 nan 8.300 nan 0.000 0.558 178 K N 1.986 122.542 120.400 0.261 0.000 2.443 178 K HA 0.853 5.195 4.320 0.037 0.000 0.251 178 K C -1.008 175.594 176.600 0.004 0.000 0.972 178 K CA -1.242 55.130 56.287 0.141 0.000 0.833 178 K CB 2.379 34.921 32.500 0.071 0.000 1.317 178 K HN 0.399 nan 8.250 nan 0.000 0.441 179 A N 2.789 125.490 122.820 -0.198 0.000 2.842 179 A HA 0.321 4.663 4.320 0.037 0.000 0.339 179 A C -2.001 175.460 177.584 -0.206 0.000 1.177 179 A CA -1.425 50.520 52.037 -0.153 0.000 0.797 179 A CB 0.212 19.139 19.000 -0.122 0.000 1.094 179 A HN 0.445 nan 8.150 nan 0.000 0.474 180 P HA -0.219 nan 4.420 nan 0.000 0.215 180 P C 0.889 178.104 177.300 -0.141 0.000 1.157 180 P CA 1.449 64.477 63.100 -0.119 0.000 0.874 180 P CB 0.358 32.014 31.700 -0.074 0.000 0.790 181 E N -0.416 119.694 120.200 -0.151 0.000 2.347 181 E HA -0.107 4.265 4.350 0.037 0.000 0.196 181 E C 1.275 177.720 176.600 -0.257 0.000 1.008 181 E CA 0.934 57.230 56.400 -0.173 0.000 0.852 181 E CB -0.066 29.540 29.700 -0.157 0.000 0.783 181 E HN 0.461 nan 8.360 nan 0.000 0.505 182 E N -0.877 119.125 120.200 -0.330 0.000 2.572 182 E HA 0.250 4.622 4.350 0.037 0.000 0.220 182 E C 0.812 177.235 176.600 -0.295 0.000 0.945 182 E CA 0.393 56.524 56.400 -0.448 0.000 1.070 182 E CB 1.007 30.136 29.700 -0.951 0.000 1.090 182 E HN 0.185 nan 8.360 nan 0.000 0.506 183 G N 0.673 109.286 108.800 -0.312 0.000 2.578 183 G HA2 -0.325 3.657 3.960 0.037 0.000 0.275 183 G HA3 -0.325 3.657 3.960 0.037 0.000 0.275 183 G C -0.539 174.071 174.900 -0.484 0.000 1.271 183 G CA 0.169 45.032 45.100 -0.396 0.000 0.941 183 G HN 0.199 nan 8.290 nan 0.000 0.564 184 Y N -1.080 119.255 120.300 0.059 0.000 2.587 184 Y HA 0.620 5.191 4.550 0.036 0.000 0.337 184 Y C 1.538 177.504 175.900 0.110 0.000 1.065 184 Y CA -0.958 57.195 58.100 0.088 0.000 1.126 184 Y CB 1.527 40.026 38.460 0.065 0.000 1.279 184 Y HN 0.329 nan 8.280 nan 0.000 0.489 185 L N 1.049 122.461 121.223 0.315 0.000 2.313 185 L HA 0.238 4.601 4.340 0.037 0.000 0.214 185 L C 0.874 177.928 176.870 0.306 0.000 1.119 185 L CA 0.812 55.828 54.840 0.293 0.000 0.809 185 L CB -0.287 41.957 42.059 0.307 0.000 0.933 185 L HN 0.824 nan 8.230 nan 0.000 0.449 186 G N -1.515 107.396 108.800 0.185 0.000 2.506 186 G HA2 0.508 4.491 3.960 0.037 0.000 0.292 186 G HA3 0.508 4.491 3.960 0.037 0.000 0.292 186 G C -2.064 172.797 174.900 -0.065 0.000 1.425 186 G CA -0.389 44.687 45.100 -0.040 0.000 0.788 186 G HN -0.311 nan 8.290 nan 0.000 0.490 187 V N -0.058 119.796 119.914 -0.101 0.000 3.087 187 V HA 0.579 4.721 4.120 0.037 0.000 0.306 187 V C -0.897 175.190 176.094 -0.011 0.000 1.187 187 V CA -0.667 61.596 62.300 -0.061 0.000 0.999 187 V CB 2.206 34.020 31.823 -0.015 0.000 1.049 187 V HN 0.686 nan 8.190 nan 0.000 0.431 188 I N 4.995 125.557 120.570 -0.013 0.000 2.405 188 I HA 0.545 4.737 4.170 0.037 0.000 0.280 188 I C -1.119 175.043 176.117 0.076 0.000 1.027 188 I CA -0.157 61.164 61.300 0.035 0.000 1.161 188 I CB 1.224 39.228 38.000 0.006 0.000 1.300 188 I HN 0.336 nan 8.210 nan 0.000 0.463 189 I N 4.163 124.836 120.570 0.171 0.000 2.533 189 I HA 0.503 4.695 4.170 0.037 0.000 0.290 189 I C 0.709 176.927 176.117 0.167 0.000 1.056 189 I CA -0.138 61.238 61.300 0.127 0.000 1.057 189 I CB 2.165 40.199 38.000 0.056 0.000 1.240 189 I HN 0.684 nan 8.210 nan 0.000 0.423 190 G N 4.149 113.001 108.800 0.086 0.000 2.246 190 G HA2 -0.283 3.699 3.960 0.037 0.000 0.273 190 G HA3 -0.283 3.699 3.960 0.037 0.000 0.273 190 G C 0.489 175.432 174.900 0.071 0.000 1.055 190 G CA 0.557 45.700 45.100 0.072 0.000 0.851 190 G HN 0.979 nan 8.290 nan 0.000 0.500 191 D N -1.853 118.586 120.400 0.064 0.000 2.837 191 D HA -0.164 4.499 4.640 0.037 0.000 0.230 191 D C 0.484 176.813 176.300 0.049 0.000 1.152 191 D CA 2.205 56.251 54.000 0.077 0.000 0.736 191 D CB -0.814 40.023 40.800 0.060 0.000 1.084 191 D HN 0.926 nan 8.370 nan 0.000 0.429 192 K N -0.464 119.950 120.400 0.023 0.000 2.443 192 K HA 0.661 5.003 4.320 0.037 0.000 0.251 192 K C -0.224 176.260 176.600 -0.194 0.000 0.972 192 K CA -0.908 55.305 56.287 -0.122 0.000 0.833 192 K CB 1.582 33.941 32.500 -0.235 0.000 1.317 192 K HN -0.003 nan 8.250 nan 0.000 0.441 193 I N 2.345 122.733 120.570 -0.304 0.000 2.359 193 I HA 0.273 4.465 4.170 0.037 0.000 0.294 193 I C -1.080 174.764 176.117 -0.455 0.000 0.987 193 I CA -0.639 60.489 61.300 -0.286 0.000 1.225 193 I CB 0.805 38.680 38.000 -0.209 0.000 1.366 193 I HN 0.475 nan 8.210 nan 0.000 0.466 194 Y N 5.574 125.762 120.300 -0.188 0.000 2.447 194 Y HA 0.363 4.934 4.550 0.035 0.000 0.325 194 Y C -0.706 175.095 175.900 -0.165 0.000 0.976 194 Y CA -0.601 57.436 58.100 -0.105 0.000 1.280 194 Y CB 0.812 39.241 38.460 -0.052 0.000 1.104 194 Y HN 0.369 nan 8.280 nan 0.000 0.486 195 Y N 2.865 123.245 120.300 0.134 0.000 2.365 195 Y HA 0.132 4.703 4.550 0.036 0.000 0.340 195 Y C 1.200 177.170 175.900 0.117 0.000 1.016 195 Y CA 0.311 58.476 58.100 0.108 0.000 1.196 195 Y CB 1.078 39.577 38.460 0.065 0.000 1.167 195 Y HN 0.659 nan 8.280 nan 0.000 0.509 196 Q N 1.214 121.173 119.800 0.264 0.000 2.431 196 Q HA 0.099 4.461 4.340 0.037 0.000 0.244 196 Q C 0.230 176.326 176.000 0.159 0.000 0.880 196 Q CA 0.607 56.519 55.803 0.182 0.000 0.954 196 Q CB 0.970 29.791 28.738 0.140 0.000 1.105 196 Q HN 0.777 nan 8.270 nan 0.000 0.558 197 T N -1.785 112.881 114.554 0.186 0.000 2.838 197 T HA 0.684 5.056 4.350 0.037 0.000 0.292 197 T C -0.888 173.902 174.700 0.149 0.000 1.113 197 T CA -0.960 61.226 62.100 0.143 0.000 1.008 197 T CB 2.488 71.427 68.868 0.119 0.000 1.259 197 T HN -0.076 nan 8.240 nan 0.000 0.520 198 R N 0.097 120.667 120.500 0.117 0.000 2.744 198 R HA 0.509 4.871 4.340 0.037 0.000 0.279 198 R C -0.905 175.474 176.300 0.131 0.000 0.977 198 R CA -0.997 55.162 56.100 0.099 0.000 0.906 198 R CB 2.152 32.493 30.300 0.068 0.000 1.197 198 R HN 0.629 nan 8.270 nan 0.000 0.463 199 L N 2.682 123.966 121.223 0.103 0.000 2.456 199 L HA 0.070 4.432 4.340 0.037 0.000 0.277 199 L C -0.248 176.715 176.870 0.155 0.000 1.124 199 L CA 0.351 55.268 54.840 0.129 0.000 0.880 199 L CB 0.434 42.438 42.059 -0.092 0.000 1.192 199 L HN 0.655 nan 8.230 nan 0.000 0.463 200 D N 4.182 124.695 120.400 0.188 0.000 3.060 200 D HA 0.128 4.790 4.640 0.037 0.000 0.245 200 D C -0.410 175.968 176.300 0.129 0.000 1.274 200 D CA 0.092 54.177 54.000 0.142 0.000 0.864 200 D CB 0.160 41.029 40.800 0.116 0.000 1.073 200 D HN 0.214 nan 8.370 nan 0.000 0.473 201 K N -0.506 119.969 120.400 0.125 0.000 2.400 201 K HA 0.405 4.748 4.320 0.037 0.000 0.246 201 K C -0.548 176.064 176.600 0.020 0.000 0.995 201 K CA -1.083 55.236 56.287 0.053 0.000 0.840 201 K CB 1.632 34.152 32.500 0.033 0.000 1.293 201 K HN -0.187 nan 8.250 nan 0.000 0.445 202 V N 3.471 123.251 119.914 -0.223 0.000 2.655 202 V HA 0.163 4.305 4.120 0.037 0.000 0.300 202 V C 0.404 176.347 176.094 -0.253 0.000 1.044 202 V CA 0.270 62.319 62.300 -0.418 0.000 1.095 202 V CB -0.114 31.189 31.823 -0.867 0.000 0.952 202 V HN 0.864 nan 8.190 nan 0.000 0.485 203 H N 1.162 120.134 119.070 -0.163 0.000 3.003 203 H HA 0.329 4.851 4.556 -0.058 0.000 0.327 203 H C 0.547 175.864 175.328 -0.019 0.000 1.353 203 H CA -0.169 55.851 56.048 -0.048 0.000 1.142 203 H CB 0.963 30.705 29.762 -0.032 0.000 1.864 203 H HN 0.704 nan 8.280 nan 0.000 0.529 204 T N -0.384 114.273 114.554 0.171 0.000 10.909 204 T HA -0.436 3.936 4.350 0.037 0.000 0.342 204 T C 1.759 176.466 174.700 0.013 0.000 1.535 204 T CA 3.852 66.015 62.100 0.105 0.000 1.971 204 T CB -2.545 66.423 68.868 0.166 0.000 2.334 204 T HN 0.977 nan 8.240 nan 0.000 0.558 205 T N 0.580 115.121 114.554 -0.022 0.000 2.929 205 T HA -0.024 4.348 4.350 0.037 0.000 0.271 205 T C 1.835 176.481 174.700 -0.090 0.000 1.085 205 T CA 1.532 63.601 62.100 -0.052 0.000 1.125 205 T CB -0.390 68.448 68.868 -0.051 0.000 0.874 205 T HN 0.758 nan 8.240 nan 0.000 0.494 206 R N 0.807 121.216 120.500 -0.151 0.000 2.397 206 R HA 0.318 4.680 4.340 0.037 0.000 0.241 206 R C 1.000 177.224 176.300 -0.127 0.000 0.914 206 R CA -0.074 55.929 56.100 -0.162 0.000 1.071 206 R CB 0.384 30.536 30.300 -0.246 0.000 1.116 206 R HN 0.313 nan 8.270 nan 0.000 0.524 207 S N 0.774 116.435 115.700 -0.066 0.000 2.565 207 S HA 0.089 4.581 4.470 0.037 0.000 0.276 207 S C 1.288 175.850 174.600 -0.062 0.000 1.326 207 S CA -0.674 57.552 58.200 0.043 0.000 1.045 207 S CB 1.479 64.794 63.200 0.191 0.000 0.918 207 S HN 0.131 nan 8.310 nan 0.000 0.505 208 V N 2.647 122.429 119.914 -0.220 0.000 3.649 208 V HA 0.440 4.582 4.120 0.037 0.000 0.275 208 V C 0.167 176.008 176.094 -0.421 0.000 1.281 208 V CA -0.121 61.977 62.300 -0.337 0.000 1.143 208 V CB -1.343 30.256 31.823 -0.373 0.000 0.892 208 V HN 0.679 nan 8.190 nan 0.000 0.441 209 F N 1.852 121.677 119.950 -0.209 0.000 2.456 209 F HA 0.568 5.087 4.527 -0.013 0.000 0.358 209 F C 0.392 176.093 175.800 -0.165 0.000 1.095 209 F CA -0.152 57.696 58.000 -0.252 0.000 1.216 209 F CB 0.820 39.592 39.000 -0.381 0.000 1.125 209 F HN 0.128 nan 8.300 nan 0.000 0.549 210 D N 1.918 122.352 120.400 0.056 0.000 2.787 210 D HA 0.425 5.087 4.640 0.037 0.000 0.246 210 D C -0.273 176.037 176.300 0.016 0.000 1.150 210 D CA -0.585 53.427 54.000 0.021 0.000 0.864 210 D CB 1.776 42.581 40.800 0.007 0.000 1.481 210 D HN 0.289 nan 8.370 nan 0.000 0.509 211 V N 0.962 120.882 119.914 0.010 0.000 3.085 211 V HA 0.256 4.398 4.120 0.037 0.000 0.345 211 V C 0.956 177.077 176.094 0.046 0.000 1.397 211 V CA -0.037 62.280 62.300 0.027 0.000 1.165 211 V CB 0.118 31.966 31.823 0.042 0.000 1.153 211 V HN 0.550 nan 8.190 nan 0.000 0.495 212 T N 0.921 115.496 114.554 0.034 0.000 3.072 212 T HA 0.010 4.382 4.350 0.037 0.000 0.266 212 T C 1.039 175.755 174.700 0.028 0.000 1.127 212 T CA 1.889 64.008 62.100 0.032 0.000 1.107 212 T CB -0.463 68.419 68.868 0.024 0.000 0.910 212 T HN 0.718 nan 8.240 nan 0.000 0.513 213 N N 0.277 118.994 118.700 0.027 0.000 2.291 213 N HA 0.256 5.018 4.740 0.037 0.000 0.244 213 N C -1.108 174.419 175.510 0.028 0.000 1.216 213 N CA -0.148 52.917 53.050 0.025 0.000 0.879 213 N CB 1.230 39.729 38.487 0.020 0.000 1.167 213 N HN 0.092 nan 8.380 nan 0.000 0.515 214 V N 1.033 120.968 119.914 0.036 0.000 2.370 214 V HA 0.168 4.311 4.120 0.037 0.000 0.279 214 V C 0.283 176.401 176.094 0.041 0.000 1.029 214 V CA -0.440 61.883 62.300 0.039 0.000 0.870 214 V CB 1.632 33.483 31.823 0.048 0.000 0.984 214 V HN 0.179 nan 8.190 nan 0.000 0.451 215 D N 2.955 123.375 120.400 0.033 0.000 2.149 215 D HA 0.030 4.692 4.640 0.037 0.000 0.206 215 D C 0.795 177.114 176.300 0.032 0.000 0.967 215 D CA 1.061 55.078 54.000 0.029 0.000 0.848 215 D CB 0.592 41.406 40.800 0.023 0.000 0.998 215 D HN 0.482 nan 8.370 nan 0.000 0.474 216 K N 0.489 120.909 120.400 0.034 0.000 2.471 216 K HA 0.376 4.718 4.320 0.037 0.000 0.252 216 K C -1.027 175.599 176.600 0.044 0.000 0.938 216 K CA -0.496 55.812 56.287 0.036 0.000 0.796 216 K CB 1.594 34.112 32.500 0.030 0.000 1.161 216 K HN -0.164 nan 8.250 nan 0.000 0.425 217 L N 5.170 126.425 121.223 0.053 0.000 2.417 217 L HA 0.365 4.727 4.340 0.037 0.000 0.268 217 L C -1.875 175.024 176.870 0.050 0.000 1.158 217 L CA -1.984 52.893 54.840 0.061 0.000 0.819 217 L CB 0.607 42.723 42.059 0.096 0.000 1.112 217 L HN 0.604 nan 8.230 nan 0.000 0.458 218 P HA 0.006 nan 4.420 nan 0.000 0.266 218 P C -0.997 176.332 177.300 0.050 0.000 1.193 218 P CA -0.158 62.970 63.100 0.045 0.000 0.770 218 P CB 0.505 32.231 31.700 0.044 0.000 0.836 219 A N 2.662 125.512 122.820 0.051 0.000 2.309 219 A HA 0.488 4.830 4.320 0.037 0.000 0.290 219 A C -0.464 177.154 177.584 0.057 0.000 1.206 219 A CA -0.273 51.795 52.037 0.051 0.000 0.850 219 A CB 0.051 19.082 19.000 0.051 0.000 1.118 219 A HN 0.346 nan 8.150 nan 0.000 0.523 220 V N 3.572 123.520 119.914 0.057 0.000 2.487 220 V HA 0.373 4.515 4.120 0.037 0.000 0.298 220 V C -0.888 175.241 176.094 0.059 0.000 1.028 220 V CA -0.810 61.530 62.300 0.066 0.000 0.860 220 V CB 1.852 33.722 31.823 0.078 0.000 0.991 220 V HN 0.882 nan 8.190 nan 0.000 0.427 221 D N 3.289 123.724 120.400 0.058 0.000 2.198 221 D HA 0.643 5.305 4.640 0.037 0.000 0.247 221 D C -0.514 175.819 176.300 0.055 0.000 1.010 221 D CA -0.170 53.855 54.000 0.042 0.000 0.880 221 D CB 2.458 43.270 40.800 0.019 0.000 1.209 221 D HN 0.359 nan 8.370 nan 0.000 0.451 222 I N 2.135 122.735 120.570 0.050 0.000 2.378 222 I HA 0.381 4.574 4.170 0.037 0.000 0.291 222 I C -0.204 175.952 176.117 0.064 0.000 0.992 222 I CA -0.556 60.789 61.300 0.075 0.000 1.154 222 I CB 1.219 39.268 38.000 0.082 0.000 1.315 222 I HN 0.079 nan 8.210 nan 0.000 0.448 223 I N 5.612 126.239 120.570 0.094 0.000 2.530 223 I HA 0.321 4.513 4.170 0.037 0.000 0.297 223 I C -0.908 175.399 176.117 0.317 0.000 1.011 223 I CA -0.904 60.450 61.300 0.091 0.000 1.107 223 I CB 1.883 39.733 38.000 -0.251 0.000 1.285 223 I HN 0.364 nan 8.210 nan 0.000 0.436 224 Y N 2.758 123.183 120.300 0.208 0.000 2.310 224 Y HA 0.591 5.162 4.550 0.035 0.000 0.326 224 Y C 0.604 176.817 175.900 0.522 0.000 1.151 224 Y CA -0.601 57.671 58.100 0.287 0.000 1.195 224 Y CB 1.701 40.292 38.460 0.219 0.000 1.210 224 Y HN 0.560 nan 8.280 nan 0.000 0.483 225 G N 4.926 113.787 108.800 0.101 0.000 2.322 225 G HA2 0.504 4.486 3.960 0.037 0.000 0.309 225 G HA3 0.504 4.486 3.960 0.037 0.000 0.309 225 G C -1.908 173.070 174.900 0.130 0.000 1.121 225 G CA -0.335 44.892 45.100 0.212 0.000 0.886 225 G HN 0.724 nan 8.290 nan 0.000 0.447 226 Y N -1.393 118.918 120.300 0.019 0.000 2.779 226 Y HA 0.489 5.061 4.550 0.036 0.000 0.340 226 Y C -0.150 175.780 175.900 0.050 0.000 1.252 226 Y CA -1.650 56.467 58.100 0.027 0.000 1.072 226 Y CB 0.721 39.256 38.460 0.125 0.000 1.343 226 Y HN 0.444 nan 8.280 nan 0.000 0.450 227 Q N 1.818 121.702 119.800 0.139 0.000 2.304 227 Q HA 0.044 4.406 4.340 0.037 0.000 0.301 227 Q C -0.515 175.472 176.000 -0.020 0.000 1.063 227 Q CA 1.499 57.330 55.803 0.046 0.000 0.947 227 Q CB 0.049 28.842 28.738 0.091 0.000 1.201 227 Q HN 0.770 nan 8.270 nan 0.000 0.389 228 D N 0.757 121.107 120.400 -0.083 0.000 3.041 228 D HA -0.153 4.509 4.640 0.037 0.000 0.220 228 D C -0.547 175.613 176.300 -0.234 0.000 1.157 228 D CA 1.150 55.096 54.000 -0.091 0.000 0.876 228 D CB -0.930 39.879 40.800 0.015 0.000 1.107 228 D HN 0.765 nan 8.370 nan 0.000 0.422 229 D N 0.761 120.862 120.400 -0.500 0.000 2.458 229 D HA 0.162 4.825 4.640 0.037 0.000 0.243 229 D C -2.312 173.778 176.300 -0.350 0.000 1.146 229 D CA -0.760 52.802 54.000 -0.731 0.000 0.877 229 D CB 0.661 40.933 40.800 -0.880 0.000 1.176 229 D HN 0.084 nan 8.370 nan 0.000 0.461 230 P HA 0.185 nan 4.420 nan 0.000 0.290 230 P C 0.447 177.520 177.300 -0.378 0.000 1.276 230 P CA -0.496 62.295 63.100 -0.515 0.000 0.808 230 P CB 1.610 32.616 31.700 -1.156 0.000 0.966 231 E N 2.434 122.501 120.200 -0.221 0.000 2.118 231 E HA -0.228 4.144 4.350 0.037 0.000 0.195 231 E C 1.209 177.865 176.600 0.093 0.000 0.992 231 E CA 1.340 57.728 56.400 -0.019 0.000 0.804 231 E CB -0.344 29.341 29.700 -0.024 0.000 0.741 231 E HN 0.570 nan 8.360 nan 0.000 0.458 232 Y N -0.975 119.402 120.300 0.127 0.000 2.403 232 Y HA -0.127 4.445 4.550 0.037 0.000 0.291 232 Y C 1.994 177.955 175.900 0.102 0.000 1.143 232 Y CA 0.598 58.760 58.100 0.104 0.000 1.257 232 Y CB -0.584 37.918 38.460 0.070 0.000 0.984 232 Y HN -0.003 nan 8.280 nan 0.000 0.550 233 M N -0.381 119.277 119.600 0.097 0.000 2.159 233 M HA -0.172 4.331 4.480 0.037 0.000 0.263 233 M C 1.729 178.003 176.300 -0.044 0.000 1.063 233 M CA 1.614 56.933 55.300 0.031 0.000 1.110 233 M CB -1.261 31.260 32.600 -0.132 0.000 1.374 233 M HN 0.422 nan 8.290 nan 0.000 0.411 234 Y N 1.001 121.321 120.300 0.034 0.000 2.181 234 Y HA -0.212 4.360 4.550 0.035 0.000 0.288 234 Y C 2.332 178.267 175.900 0.059 0.000 1.146 234 Y CA 1.082 59.200 58.100 0.031 0.000 1.164 234 Y CB -0.807 37.642 38.460 -0.018 0.000 0.982 234 Y HN 0.292 nan 8.280 nan 0.000 0.515 235 D N 0.077 120.616 120.400 0.232 0.000 2.116 235 D HA -0.239 4.423 4.640 0.037 0.000 0.193 235 D C 2.283 178.681 176.300 0.164 0.000 0.998 235 D CA 1.663 55.767 54.000 0.174 0.000 0.836 235 D CB -0.498 40.409 40.800 0.178 0.000 0.951 235 D HN 0.376 nan 8.370 nan 0.000 0.449 236 A N 0.364 123.289 122.820 0.174 0.000 1.972 236 A HA -0.133 4.209 4.320 0.037 0.000 0.219 236 A C 2.478 180.178 177.584 0.193 0.000 1.169 236 A CA 1.691 53.841 52.037 0.190 0.000 0.635 236 A CB -0.378 18.704 19.000 0.138 0.000 0.810 236 A HN 0.138 nan 8.150 nan 0.000 0.446 237 S N -0.532 115.242 115.700 0.124 0.000 2.395 237 S HA -0.007 4.486 4.470 0.037 0.000 0.225 237 S C 1.776 176.457 174.600 0.135 0.000 1.027 237 S CA 1.076 59.344 58.200 0.112 0.000 0.965 237 S CB -0.396 62.844 63.200 0.067 0.000 0.812 237 S HN 0.554 nan 8.310 nan 0.000 0.482 238 I N 1.493 122.140 120.570 0.128 0.000 2.142 238 I HA -0.199 3.993 4.170 0.037 0.000 0.240 238 I C 2.526 178.693 176.117 0.082 0.000 1.078 238 I CA 1.211 62.571 61.300 0.100 0.000 1.343 238 I CB -0.292 37.763 38.000 0.090 0.000 1.046 238 I HN 0.195 nan 8.210 nan 0.000 0.405 239 K N 0.228 120.680 120.400 0.088 0.000 2.103 239 K HA -0.204 4.138 4.320 0.037 0.000 0.207 239 K C 1.738 178.293 176.600 -0.076 0.000 1.048 239 K CA 1.420 57.712 56.287 0.008 0.000 0.930 239 K CB -0.109 32.399 32.500 0.014 0.000 0.716 239 K HN 0.480 nan 8.250 nan 0.000 0.444 240 H N -1.152 117.939 119.070 0.035 0.000 2.524 240 H HA 0.076 4.654 4.556 0.037 0.000 0.280 240 H C 0.713 176.059 175.328 0.030 0.000 1.018 240 H CA 0.682 56.748 56.048 0.030 0.000 1.165 240 H CB 0.604 30.383 29.762 0.029 0.000 1.411 240 H HN 0.535 nan 8.280 nan 0.000 0.569 241 G N 1.364 110.221 108.800 0.095 0.000 2.176 241 G HA2 -0.285 3.697 3.960 0.037 0.000 0.252 241 G HA3 -0.285 3.697 3.960 0.037 0.000 0.252 241 G C 0.362 175.307 174.900 0.074 0.000 1.024 241 G CA 0.325 45.465 45.100 0.067 0.000 0.755 241 G HN 0.245 nan 8.290 nan 0.000 0.507 242 V N 0.508 120.475 119.914 0.088 0.000 2.673 242 V HA 0.151 4.293 4.120 0.037 0.000 0.303 242 V C 1.611 177.745 176.094 0.067 0.000 1.046 242 V CA 0.665 63.012 62.300 0.077 0.000 1.126 242 V CB 1.254 33.126 31.823 0.081 0.000 0.934 242 V HN 0.325 nan 8.190 nan 0.000 0.487 243 K N 3.257 123.694 120.400 0.063 0.000 2.314 243 K HA 0.252 4.594 4.320 0.037 0.000 0.198 243 K C 0.618 177.258 176.600 0.065 0.000 1.045 243 K CA 0.725 57.048 56.287 0.059 0.000 0.988 243 K CB 0.408 32.941 32.500 0.055 0.000 0.783 243 K HN 0.800 nan 8.250 nan 0.000 0.484 244 G N 0.432 109.275 108.800 0.072 0.000 2.720 244 G HA2 0.624 4.606 3.960 0.037 0.000 0.295 244 G HA3 0.624 4.606 3.960 0.037 0.000 0.295 244 G C -1.473 173.480 174.900 0.088 0.000 1.437 244 G CA -0.701 44.447 45.100 0.081 0.000 0.886 244 G HN -0.009 nan 8.290 nan 0.000 0.509 245 I N 1.015 121.643 120.570 0.097 0.000 2.447 245 I HA 0.334 4.526 4.170 0.037 0.000 0.287 245 I C -0.329 175.864 176.117 0.126 0.000 1.023 245 I CA -1.062 60.305 61.300 0.112 0.000 1.083 245 I CB 2.349 40.431 38.000 0.137 0.000 1.245 245 I HN 0.151 nan 8.210 nan 0.000 0.434 246 V N 6.230 126.221 119.914 0.129 0.000 2.432 246 V HA 0.139 4.281 4.120 0.037 0.000 0.275 246 V C -0.682 175.524 176.094 0.187 0.000 1.043 246 V CA -0.478 61.904 62.300 0.136 0.000 0.925 246 V CB 1.011 32.912 31.823 0.130 0.000 0.985 246 V HN 0.503 nan 8.190 nan 0.000 0.466 247 Y N 5.028 125.369 120.300 0.067 0.000 2.353 247 Y HA 0.628 5.200 4.550 0.037 0.000 0.340 247 Y C 0.448 176.382 175.900 0.057 0.000 0.972 247 Y CA -1.469 56.682 58.100 0.086 0.000 1.157 247 Y CB 0.966 39.499 38.460 0.121 0.000 1.157 247 Y HN 0.678 nan 8.280 nan 0.000 0.495 248 A N 6.138 128.766 122.820 -0.321 0.000 2.906 248 A HA 0.430 4.773 4.320 0.037 0.000 0.289 248 A C 0.927 177.961 177.584 -0.917 0.000 1.675 248 A CA 0.194 51.984 52.037 -0.412 0.000 1.372 248 A CB -1.331 17.632 19.000 -0.062 0.000 1.091 248 A HN 1.073 nan 8.150 nan 0.000 0.579 249 G N 1.537 109.667 108.800 -1.117 0.000 2.554 249 G HA2 0.360 4.342 3.960 0.037 0.000 0.238 249 G HA3 0.360 4.342 3.960 0.037 0.000 0.238 249 G C 0.293 174.914 174.900 -0.465 0.000 1.259 249 G CA -0.523 43.939 45.100 -1.064 0.000 0.843 249 G HN 0.676 nan 8.290 nan 0.000 0.582 250 M N 1.682 121.153 119.600 -0.214 0.000 2.239 250 M HA 0.328 4.831 4.480 0.037 0.000 0.348 250 M C 1.431 177.689 176.300 -0.071 0.000 1.239 250 M CA 1.405 56.639 55.300 -0.109 0.000 1.114 250 M CB 0.439 33.031 32.600 -0.013 0.000 1.641 250 M HN 1.102 nan 8.290 nan 0.000 0.453 251 G N 2.153 110.915 108.800 -0.063 0.000 2.582 251 G HA2 -0.277 3.705 3.960 0.037 0.000 0.288 251 G HA3 -0.277 3.705 3.960 0.037 0.000 0.288 251 G C 0.082 174.958 174.900 -0.041 0.000 1.247 251 G CA -0.010 45.068 45.100 -0.037 0.000 0.972 251 G HN 1.135 nan 8.290 nan 0.000 0.557 252 A N 0.662 123.472 122.820 -0.018 0.000 3.077 252 A HA 0.623 4.965 4.320 0.037 0.000 0.255 252 A C 2.013 179.594 177.584 -0.004 0.000 1.728 252 A CA 1.423 53.454 52.037 -0.010 0.000 1.383 252 A CB -1.361 17.641 19.000 0.004 0.000 1.097 252 A HN 2.831 nan 8.150 nan 0.000 0.634 253 G N 0.548 109.327 108.800 -0.035 0.000 2.203 253 G HA2 -0.267 3.715 3.960 0.037 0.000 0.263 253 G HA3 -0.267 3.715 3.960 0.037 0.000 0.263 253 G C 0.441 175.411 174.900 0.117 0.000 1.012 253 G CA 0.485 45.577 45.100 -0.014 0.000 0.749 253 G HN 0.897 nan 8.290 nan 0.000 0.512 254 S N -0.873 114.880 115.700 0.088 0.000 2.568 254 S HA 0.484 4.976 4.470 0.037 0.000 0.282 254 S C 0.689 175.415 174.600 0.210 0.000 1.338 254 S CA 0.066 58.331 58.200 0.108 0.000 1.045 254 S CB 2.001 65.231 63.200 0.049 0.000 0.873 254 S HN 1.575 nan 8.310 nan 0.000 0.516 255 V N 0.052 120.019 119.914 0.089 0.000 2.667 255 V HA 0.829 4.971 4.120 0.037 0.000 0.308 255 V C 0.202 176.260 176.094 -0.059 0.000 1.048 255 V CA -1.020 61.264 62.300 -0.027 0.000 0.928 255 V CB 1.463 33.172 31.823 -0.190 0.000 1.004 255 V HN 0.915 nan 8.190 nan 0.000 0.444 256 S N 2.755 118.395 115.700 -0.099 0.000 2.669 256 S HA 0.408 4.901 4.470 0.037 0.000 0.270 256 S C 0.786 175.303 174.600 -0.138 0.000 1.225 256 S CA -0.448 57.692 58.200 -0.101 0.000 0.991 256 S CB 1.036 64.171 63.200 -0.107 0.000 0.987 256 S HN 0.802 nan 8.310 nan 0.000 0.552 257 K N 0.530 120.864 120.400 -0.111 0.000 2.113 257 K HA -0.154 4.188 4.320 0.037 0.000 0.208 257 K C 2.356 178.867 176.600 -0.149 0.000 1.047 257 K CA 1.563 57.782 56.287 -0.113 0.000 0.928 257 K CB -0.228 32.223 32.500 -0.081 0.000 0.716 257 K HN 0.542 nan 8.250 nan 0.000 0.446 258 R N -0.274 120.130 120.500 -0.159 0.000 2.073 258 R HA -0.065 4.297 4.340 0.037 0.000 0.229 258 R C 2.512 178.628 176.300 -0.306 0.000 1.120 258 R CA 1.324 57.313 56.100 -0.185 0.000 0.967 258 R CB -0.374 29.833 30.300 -0.155 0.000 0.862 258 R HN 0.306 nan 8.270 nan 0.000 0.436 259 G N 0.585 109.170 108.800 -0.358 0.000 2.403 259 G HA2 -0.268 3.715 3.960 0.037 0.000 0.216 259 G HA3 -0.268 3.715 3.960 0.037 0.000 0.216 259 G C 1.059 175.588 174.900 -0.618 0.000 1.154 259 G CA 0.566 45.292 45.100 -0.623 0.000 0.784 259 G HN 0.231 nan 8.290 nan 0.000 0.538 260 D N 1.416 121.588 120.400 -0.381 0.000 2.137 260 D HA -0.178 4.484 4.640 0.037 0.000 0.189 260 D C 2.825 178.955 176.300 -0.283 0.000 0.998 260 D CA 1.669 55.500 54.000 -0.281 0.000 0.839 260 D CB -0.414 40.277 40.800 -0.181 0.000 0.962 260 D HN 0.205 nan 8.370 nan 0.000 0.446 261 A N 0.459 123.129 122.820 -0.251 0.000 1.917 261 A HA -0.127 4.215 4.320 0.037 0.000 0.219 261 A C 2.414 179.840 177.584 -0.264 0.000 1.182 261 A CA 2.664 54.577 52.037 -0.207 0.000 0.633 261 A CB -1.241 17.665 19.000 -0.157 0.000 0.819 261 A HN 0.426 nan 8.150 nan 0.000 0.448 262 G N -0.121 108.401 108.800 -0.462 0.000 2.404 262 G HA2 -0.129 3.853 3.960 0.037 0.000 0.215 262 G HA3 -0.129 3.853 3.960 0.037 0.000 0.215 262 G C 1.443 176.053 174.900 -0.483 0.000 1.174 262 G CA 1.046 45.776 45.100 -0.615 0.000 0.780 262 G HN 0.392 nan 8.290 nan 0.000 0.537 263 I N 0.929 121.168 120.570 -0.551 0.000 2.179 263 I HA -0.129 4.063 4.170 0.037 0.000 0.242 263 I C 2.887 178.918 176.117 -0.143 0.000 1.088 263 I CA 1.144 62.286 61.300 -0.264 0.000 1.357 263 I CB -0.962 36.884 38.000 -0.257 0.000 1.051 263 I HN 0.210 nan 8.210 nan 0.000 0.409 264 R N 0.904 121.310 120.500 -0.157 0.000 2.081 264 R HA -0.168 4.194 4.340 0.037 0.000 0.235 264 R C 2.296 178.556 176.300 -0.067 0.000 1.131 264 R CA 1.122 57.164 56.100 -0.097 0.000 0.960 264 R CB -0.361 29.881 30.300 -0.096 0.000 0.856 264 R HN 0.382 nan 8.270 nan 0.000 0.436 265 K N 0.662 121.016 120.400 -0.078 0.000 2.015 265 K HA -0.192 4.150 4.320 0.037 0.000 0.216 265 K C 2.218 178.814 176.600 -0.006 0.000 1.052 265 K CA 1.841 58.106 56.287 -0.037 0.000 0.937 265 K CB -0.256 32.225 32.500 -0.032 0.000 0.719 265 K HN 0.182 nan 8.250 nan 0.000 0.446 266 A N 1.241 124.066 122.820 0.007 0.000 1.933 266 A HA -0.195 4.147 4.320 0.037 0.000 0.218 266 A C 1.748 179.346 177.584 0.024 0.000 1.175 266 A CA 1.547 53.608 52.037 0.040 0.000 0.628 266 A CB -0.377 18.672 19.000 0.081 0.000 0.814 266 A HN 0.362 nan 8.150 nan 0.000 0.444 267 E N 0.218 120.420 120.200 0.003 0.000 2.418 267 E HA -0.098 4.274 4.350 0.037 0.000 0.197 267 E C 2.022 178.621 176.600 -0.001 0.000 1.026 267 E CA 0.982 57.382 56.400 -0.001 0.000 0.862 267 E CB -0.081 29.609 29.700 -0.016 0.000 0.799 267 E HN 0.824 nan 8.360 nan 0.000 0.518 268 S N 0.217 115.915 115.700 -0.003 0.000 2.478 268 S HA 0.080 4.572 4.470 0.037 0.000 0.222 268 S C 1.651 176.255 174.600 0.006 0.000 1.008 268 S CA 0.102 58.301 58.200 -0.002 0.000 0.928 268 S CB 0.237 63.433 63.200 -0.007 0.000 0.781 268 S HN -0.011 nan 8.310 nan 0.000 0.518 269 K N 0.914 121.322 120.400 0.013 0.000 2.404 269 K HA 0.277 4.619 4.320 0.037 0.000 0.194 269 K C 1.224 177.837 176.600 0.022 0.000 1.023 269 K CA 0.654 56.953 56.287 0.019 0.000 1.094 269 K CB 0.335 32.851 32.500 0.026 0.000 0.841 269 K HN 0.598 nan 8.250 nan 0.000 0.523 270 G N 1.620 110.432 108.800 0.021 0.000 2.179 270 G HA2 -0.210 3.772 3.960 0.037 0.000 0.220 270 G HA3 -0.210 3.772 3.960 0.037 0.000 0.220 270 G C 0.221 175.140 174.900 0.031 0.000 0.990 270 G CA -0.353 44.761 45.100 0.023 0.000 0.646 270 G HN 0.221 nan 8.290 nan 0.000 0.517 271 I N 1.168 121.760 120.570 0.036 0.000 2.634 271 I HA 0.295 4.487 4.170 0.037 0.000 0.284 271 I C 0.770 176.912 176.117 0.042 0.000 1.124 271 I CA -0.354 60.974 61.300 0.047 0.000 1.417 271 I CB 1.292 39.327 38.000 0.060 0.000 1.396 271 I HN -0.118 nan 8.210 nan 0.000 0.571 272 V N 7.344 127.287 119.914 0.050 0.000 2.370 272 V HA 0.254 4.396 4.120 0.037 0.000 0.279 272 V C 0.026 176.146 176.094 0.043 0.000 1.029 272 V CA -0.490 61.836 62.300 0.043 0.000 0.870 272 V CB 1.524 33.381 31.823 0.057 0.000 0.984 272 V HN 0.387 nan 8.190 nan 0.000 0.451 273 V N 6.211 126.137 119.914 0.020 0.000 2.448 273 V HA 0.516 4.658 4.120 0.037 0.000 0.295 273 V C -0.157 175.914 176.094 -0.038 0.000 1.025 273 V CA -0.589 61.725 62.300 0.023 0.000 0.859 273 V CB 1.857 33.706 31.823 0.042 0.000 0.988 273 V HN 0.590 nan 8.190 nan 0.000 0.431 274 V N 5.280 125.157 119.914 -0.061 0.000 2.581 274 V HA 0.548 4.690 4.120 0.037 0.000 0.303 274 V C 0.022 176.086 176.094 -0.049 0.000 1.041 274 V CA -0.931 61.247 62.300 -0.204 0.000 0.907 274 V CB 1.944 33.479 31.823 -0.480 0.000 0.994 274 V HN 0.829 nan 8.190 nan 0.000 0.442 275 R N 2.396 122.864 120.500 -0.052 0.000 2.247 275 R HA 0.499 4.861 4.340 0.037 0.000 0.329 275 R C 0.111 176.395 176.300 -0.027 0.000 1.014 275 R CA -0.101 56.033 56.100 0.058 0.000 0.907 275 R CB 1.471 31.849 30.300 0.130 0.000 1.146 275 R HN 0.748 nan 8.270 nan 0.000 0.499 276 S N 1.660 117.337 115.700 -0.039 0.000 2.552 276 S HA 0.444 4.936 4.470 0.037 0.000 0.271 276 S C 0.052 174.574 174.600 -0.130 0.000 1.168 276 S CA -0.368 57.807 58.200 -0.042 0.000 1.026 276 S CB 0.984 64.186 63.200 0.004 0.000 1.120 276 S HN 0.599 nan 8.310 nan 0.000 0.514 277 S N -0.710 114.919 115.700 -0.118 0.000 2.541 277 S HA 0.417 4.909 4.470 0.037 0.000 0.271 277 S C 0.323 174.839 174.600 -0.139 0.000 1.133 277 S CA -0.788 57.309 58.200 -0.173 0.000 0.876 277 S CB 1.455 64.592 63.200 -0.105 0.000 1.105 277 S HN 0.885 nan 8.310 nan 0.000 0.470 278 R N 1.107 121.487 120.500 -0.200 0.000 2.307 278 R HA 0.013 4.375 4.340 0.037 0.000 0.199 278 R C 1.465 177.741 176.300 -0.040 0.000 1.000 278 R CA 1.422 57.449 56.100 -0.121 0.000 1.023 278 R CB -1.338 28.761 30.300 -0.334 0.000 0.908 278 R HN 0.801 nan 8.270 nan 0.000 0.473 279 T N -2.435 112.087 114.554 -0.055 0.000 2.684 279 T HA -0.018 4.354 4.350 0.037 0.000 0.267 279 T C 1.753 176.448 174.700 -0.008 0.000 1.036 279 T CA 1.668 63.752 62.100 -0.027 0.000 1.148 279 T CB -0.294 68.556 68.868 -0.029 0.000 0.863 279 T HN 0.503 nan 8.240 nan 0.000 0.436 280 G N 0.166 108.963 108.800 -0.006 0.000 2.813 280 G HA2 0.126 4.108 3.960 0.037 0.000 0.194 280 G HA3 0.126 4.108 3.960 0.037 0.000 0.194 280 G C 0.240 175.140 174.900 -0.001 0.000 1.010 280 G CA 0.316 45.416 45.100 -0.000 0.000 0.771 280 G HN 1.607 nan 8.290 nan 0.000 0.485 281 S N -1.073 114.625 115.700 -0.004 0.000 2.578 281 S HA 0.884 5.376 4.470 0.037 0.000 0.272 281 S C 0.130 174.729 174.600 -0.002 0.000 1.145 281 S CA 0.661 58.858 58.200 -0.004 0.000 0.835 281 S CB 1.743 64.930 63.200 -0.020 0.000 1.104 281 S HN 2.455 nan 8.310 nan 0.000 0.458 282 G N 0.250 109.053 108.800 0.004 0.000 2.592 282 G HA2 0.180 4.162 3.960 0.037 0.000 0.684 282 G HA3 0.180 4.162 3.960 0.037 0.000 0.684 282 G C -1.323 173.596 174.900 0.032 0.000 1.291 282 G CA -0.490 44.614 45.100 0.008 0.000 0.891 282 G HN 1.177 nan 8.290 nan 0.000 0.544 283 I N 0.229 120.820 120.570 0.036 0.000 2.371 283 I HA 0.412 4.604 4.170 0.037 0.000 0.290 283 I C 0.827 176.974 176.117 0.051 0.000 1.028 283 I CA -0.354 60.983 61.300 0.062 0.000 1.345 283 I CB 1.611 39.650 38.000 0.065 0.000 1.407 283 I HN 0.438 nan 8.210 nan 0.000 0.501 284 V N 9.309 129.260 119.914 0.062 0.000 2.385 284 V HA 0.357 4.499 4.120 0.037 0.000 0.269 284 V C -1.995 174.143 176.094 0.073 0.000 1.043 284 V CA -1.387 60.942 62.300 0.047 0.000 0.906 284 V CB 0.729 32.569 31.823 0.028 0.000 0.995 284 V HN 0.619 nan 8.190 nan 0.000 0.467 285 P HA 0.448 nan 4.420 nan 0.000 0.282 285 P C -2.824 174.516 177.300 0.067 0.000 1.259 285 P CA -2.327 60.816 63.100 0.071 0.000 0.826 285 P CB 0.660 32.386 31.700 0.043 0.000 1.064 286 P HA 0.174 nan 4.420 nan 0.000 0.269 286 P C -0.536 176.786 177.300 0.036 0.000 1.215 286 P CA 0.707 63.846 63.100 0.065 0.000 0.780 286 P CB 0.234 31.981 31.700 0.077 0.000 0.898 287 D N 1.032 121.446 120.400 0.025 0.000 2.351 287 D HA 0.244 4.906 4.640 0.037 0.000 0.235 287 D C 0.736 177.040 176.300 0.006 0.000 1.331 287 D CA -0.496 53.512 54.000 0.013 0.000 0.959 287 D CB 0.851 41.657 40.800 0.011 0.000 1.432 287 D HN 0.209 nan 8.370 nan 0.000 0.544 288 A N 2.151 124.974 122.820 0.005 0.000 2.084 288 A HA -0.042 4.300 4.320 0.037 0.000 0.221 288 A C 1.933 179.513 177.584 -0.007 0.000 1.161 288 A CA 1.921 53.958 52.037 -0.000 0.000 0.653 288 A CB -0.351 18.649 19.000 0.001 0.000 0.802 288 A HN 0.543 nan 8.150 nan 0.000 0.457 289 G N -1.771 107.024 108.800 -0.008 0.000 2.744 289 G HA2 0.172 4.154 3.960 0.037 0.000 0.211 289 G HA3 0.172 4.154 3.960 0.037 0.000 0.211 289 G C 0.678 175.566 174.900 -0.020 0.000 1.143 289 G CA 0.127 45.218 45.100 -0.014 0.000 0.788 289 G HN 0.599 nan 8.290 nan 0.000 0.534 290 Q N 0.204 119.993 119.800 -0.018 0.000 2.345 290 Q HA 0.357 4.719 4.340 0.037 0.000 0.268 290 Q C -2.508 173.473 176.000 -0.032 0.000 1.054 290 Q CA -2.030 53.757 55.803 -0.027 0.000 0.835 290 Q CB 2.902 31.631 28.738 -0.015 0.000 1.339 290 Q HN 0.066 nan 8.270 nan 0.000 0.447 291 P HA 0.354 nan 4.420 nan 0.000 0.276 291 P C -0.206 177.068 177.300 -0.044 0.000 1.252 291 P CA 0.139 63.208 63.100 -0.053 0.000 0.802 291 P CB 0.763 32.416 31.700 -0.079 0.000 1.035 292 G N -0.365 108.411 108.800 -0.040 0.000 2.712 292 G HA2 -0.119 3.864 3.960 0.037 0.000 0.686 292 G HA3 -0.119 3.864 3.960 0.037 0.000 0.686 292 G C -0.660 174.210 174.900 -0.049 0.000 1.321 292 G CA -0.705 44.373 45.100 -0.037 0.000 0.813 292 G HN 0.528 nan 8.290 nan 0.000 0.599 293 L N -0.357 120.815 121.223 -0.085 0.000 2.476 293 L HA 0.650 5.012 4.340 0.037 0.000 0.255 293 L C 1.052 177.813 176.870 -0.181 0.000 1.218 293 L CA -0.829 53.925 54.840 -0.144 0.000 0.819 293 L CB 0.819 42.745 42.059 -0.223 0.000 1.119 293 L HN 0.562 nan 8.230 nan 0.000 0.485 294 V N -0.091 119.691 119.914 -0.221 0.000 2.680 294 V HA 0.470 4.612 4.120 0.037 0.000 0.309 294 V C 0.588 176.524 176.094 -0.263 0.000 1.052 294 V CA -0.181 62.025 62.300 -0.157 0.000 0.908 294 V CB 1.867 33.674 31.823 -0.027 0.000 1.001 294 V HN 0.865 nan 8.190 nan 0.000 0.431 295 A N 3.344 126.077 122.820 -0.144 0.000 2.251 295 A HA 0.206 4.548 4.320 0.037 0.000 0.209 295 A C 1.022 178.740 177.584 0.224 0.000 1.187 295 A CA 0.929 52.948 52.037 -0.030 0.000 0.823 295 A CB -0.587 18.447 19.000 0.057 0.000 0.846 295 A HN 1.162 nan 8.150 nan 0.000 0.486 296 D N -0.804 119.692 120.400 0.160 0.000 3.639 296 D HA -0.244 4.418 4.640 0.037 0.000 0.162 296 D C 0.920 177.329 176.300 0.182 0.000 1.054 296 D CA 2.441 56.584 54.000 0.239 0.000 1.085 296 D CB -1.264 39.725 40.800 0.316 0.000 0.547 296 D HN 0.678 nan 8.370 nan 0.000 0.595 297 S N 0.424 116.236 115.700 0.187 0.000 2.583 297 S HA 0.416 4.908 4.470 0.037 0.000 0.239 297 S C 0.789 175.464 174.600 0.125 0.000 0.966 297 S CA -0.457 57.826 58.200 0.139 0.000 0.973 297 S CB -0.303 62.981 63.200 0.139 0.000 0.794 297 S HN 0.341 nan 8.310 nan 0.000 0.463 298 L N 3.324 124.631 121.223 0.140 0.000 2.290 298 L HA 0.376 4.738 4.340 0.037 0.000 0.284 298 L C 0.826 177.747 176.870 0.086 0.000 1.078 298 L CA -0.589 54.307 54.840 0.094 0.000 0.815 298 L CB 1.243 43.398 42.059 0.159 0.000 1.162 298 L HN 0.398 nan 8.230 nan 0.000 0.435 299 S N 3.053 118.776 115.700 0.038 0.000 2.589 299 S HA 0.206 4.698 4.470 0.037 0.000 0.265 299 S C -1.855 172.781 174.600 0.061 0.000 1.342 299 S CA -1.098 57.125 58.200 0.038 0.000 1.005 299 S CB 0.603 63.818 63.200 0.024 0.000 0.909 299 S HN 0.415 nan 8.310 nan 0.000 0.555 300 P HA -0.121 nan 4.420 nan 0.000 0.216 300 P C 1.554 178.908 177.300 0.089 0.000 1.153 300 P CA 2.088 65.228 63.100 0.067 0.000 0.858 300 P CB -0.285 31.454 31.700 0.064 0.000 0.789 301 A N -0.106 122.759 122.820 0.075 0.000 1.873 301 A HA -0.187 4.155 4.320 0.037 0.000 0.215 301 A C 2.105 179.750 177.584 0.101 0.000 1.186 301 A CA 1.658 53.742 52.037 0.079 0.000 0.616 301 A CB -0.992 18.046 19.000 0.062 0.000 0.823 301 A HN 0.129 nan 8.150 nan 0.000 0.442 302 K N 0.049 120.493 120.400 0.072 0.000 2.148 302 K HA -0.030 4.312 4.320 0.037 0.000 0.204 302 K C 2.246 178.957 176.600 0.185 0.000 1.050 302 K CA 1.252 57.584 56.287 0.075 0.000 0.942 302 K CB -0.168 32.195 32.500 -0.229 0.000 0.724 302 K HN 0.394 nan 8.250 nan 0.000 0.446 303 S N 1.095 116.909 115.700 0.191 0.000 2.382 303 S HA -0.146 4.346 4.470 0.037 0.000 0.228 303 S C 1.876 176.650 174.600 0.291 0.000 1.027 303 S CA 1.015 59.421 58.200 0.342 0.000 0.991 303 S CB -0.144 63.277 63.200 0.369 0.000 0.823 303 S HN 0.310 nan 8.310 nan 0.000 0.469 304 R N 0.772 121.388 120.500 0.194 0.000 2.096 304 R HA -0.076 4.286 4.340 0.037 0.000 0.235 304 R C 1.881 178.250 176.300 0.115 0.000 1.127 304 R CA 1.225 57.414 56.100 0.148 0.000 0.968 304 R CB -0.253 30.116 30.300 0.115 0.000 0.861 304 R HN 0.302 nan 8.270 nan 0.000 0.440 305 I N 0.986 121.630 120.570 0.123 0.000 2.163 305 I HA -0.256 3.936 4.170 0.037 0.000 0.240 305 I C 2.388 178.399 176.117 -0.177 0.000 1.081 305 I CA 0.808 62.129 61.300 0.034 0.000 1.353 305 I CB -1.307 36.755 38.000 0.103 0.000 1.054 305 I HN 0.259 nan 8.210 nan 0.000 0.407 306 L N 0.820 121.966 121.223 -0.129 0.000 2.012 306 L HA -0.202 4.160 4.340 0.037 0.000 0.210 306 L C 2.355 179.071 176.870 -0.257 0.000 1.073 306 L CA 1.693 56.303 54.840 -0.382 0.000 0.748 306 L CB -1.106 40.635 42.059 -0.530 0.000 0.891 306 L HN 0.129 nan 8.230 nan 0.000 0.431 307 L N -0.154 121.098 121.223 0.048 0.000 1.989 307 L HA -0.245 4.117 4.340 0.037 0.000 0.211 307 L C 2.664 179.555 176.870 0.035 0.000 1.071 307 L CA 2.724 57.669 54.840 0.176 0.000 0.749 307 L CB -0.930 41.279 42.059 0.251 0.000 0.890 307 L HN 0.604 nan 8.230 nan 0.000 0.431 308 M N -2.221 117.374 119.600 -0.008 0.000 2.117 308 M HA -0.202 4.300 4.480 0.037 0.000 0.262 308 M C 2.070 178.295 176.300 -0.125 0.000 1.065 308 M CA 1.952 57.238 55.300 -0.024 0.000 1.114 308 M CB -0.721 31.891 32.600 0.020 0.000 1.361 308 M HN 0.248 nan 8.290 nan 0.000 0.408 309 L N 0.848 121.878 121.223 -0.323 0.000 2.083 309 L HA -0.121 4.241 4.340 0.037 0.000 0.209 309 L C 3.037 179.603 176.870 -0.505 0.000 1.083 309 L CA 1.549 56.034 54.840 -0.591 0.000 0.752 309 L CB -1.116 40.265 42.059 -1.130 0.000 0.899 309 L HN 0.541 nan 8.230 nan 0.000 0.433 310 A N 0.107 122.723 122.820 -0.339 0.000 1.898 310 A HA -0.158 4.185 4.320 0.037 0.000 0.216 310 A C 2.155 179.834 177.584 0.158 0.000 1.181 310 A CA 1.046 53.153 52.037 0.116 0.000 0.620 310 A CB -0.649 18.508 19.000 0.261 0.000 0.819 310 A HN 0.365 nan 8.150 nan 0.000 0.442 311 L N -0.143 121.126 121.223 0.077 0.000 2.447 311 L HA -0.132 4.230 4.340 0.037 0.000 0.225 311 L C 2.116 179.025 176.870 0.064 0.000 1.148 311 L CA 1.276 56.163 54.840 0.077 0.000 0.808 311 L CB -0.442 41.653 42.059 0.060 0.000 0.928 311 L HN 0.317 nan 8.230 nan 0.000 0.448 312 T N -1.380 113.202 114.554 0.046 0.000 3.085 312 T HA -0.055 4.317 4.350 0.037 0.000 0.263 312 T C 1.832 176.582 174.700 0.084 0.000 1.127 312 T CA 0.843 62.972 62.100 0.047 0.000 1.103 312 T CB 0.173 69.045 68.868 0.006 0.000 0.921 312 T HN 0.290 nan 8.240 nan 0.000 0.510 313 K N -0.439 120.040 120.400 0.133 0.000 2.403 313 K HA 0.207 4.549 4.320 0.037 0.000 0.199 313 K C 0.612 177.286 176.600 0.122 0.000 1.199 313 K CA 0.367 56.738 56.287 0.140 0.000 0.924 313 K CB 1.054 33.675 32.500 0.202 0.000 1.137 313 K HN 0.093 nan 8.250 nan 0.000 0.510 314 T N -1.022 113.613 114.554 0.136 0.000 2.786 314 T HA 0.113 4.485 4.350 0.037 0.000 0.316 314 T C -0.447 174.303 174.700 0.085 0.000 1.503 314 T CA -0.446 61.710 62.100 0.093 0.000 1.019 314 T CB 1.686 70.598 68.868 0.073 0.000 1.415 314 T HN 0.135 nan 8.240 nan 0.000 0.496 315 T N -0.449 114.138 114.554 0.055 0.000 3.084 315 T HA 0.327 4.699 4.350 0.037 0.000 0.270 315 T C 0.509 175.228 174.700 0.032 0.000 1.008 315 T CA -0.392 61.738 62.100 0.049 0.000 0.900 315 T CB -0.175 68.717 68.868 0.040 0.000 1.084 315 T HN 0.478 nan 8.240 nan 0.000 0.538 316 N N 3.581 122.291 118.700 0.017 0.000 2.438 316 N HA 0.102 4.864 4.740 0.037 0.000 0.267 316 N C -1.381 174.124 175.510 -0.008 0.000 1.222 316 N CA -1.425 51.624 53.050 -0.003 0.000 0.930 316 N CB 1.693 40.167 38.487 -0.022 0.000 1.083 316 N HN 0.104 nan 8.380 nan 0.000 0.476 317 P HA -0.128 nan 4.420 nan 0.000 0.216 317 P C 0.789 178.081 177.300 -0.012 0.000 1.150 317 P CA 1.078 64.177 63.100 -0.002 0.000 0.837 317 P CB 0.212 31.909 31.700 -0.005 0.000 0.786 318 A N -0.247 122.560 122.820 -0.021 0.000 1.929 318 A HA -0.048 4.294 4.320 0.037 0.000 0.216 318 A C 2.444 179.992 177.584 -0.059 0.000 1.176 318 A CA 1.317 53.341 52.037 -0.022 0.000 0.628 318 A CB -1.446 17.544 19.000 -0.016 0.000 0.816 318 A HN 0.059 nan 8.150 nan 0.000 0.444 319 V N 0.176 120.020 119.914 -0.118 0.000 2.379 319 V HA -0.220 3.922 4.120 0.037 0.000 0.245 319 V C 2.396 178.247 176.094 -0.404 0.000 1.044 319 V CA 1.874 64.001 62.300 -0.289 0.000 1.036 319 V CB -0.607 31.023 31.823 -0.322 0.000 0.664 319 V HN 0.564 nan 8.190 nan 0.000 0.453 320 I N -0.235 120.242 120.570 -0.155 0.000 2.226 320 I HA -0.285 3.908 4.170 0.037 0.000 0.245 320 I C 2.653 178.917 176.117 0.245 0.000 1.100 320 I CA 1.547 62.906 61.300 0.098 0.000 1.374 320 I CB -0.393 37.734 38.000 0.212 0.000 1.057 320 I HN 0.326 nan 8.210 nan 0.000 0.413 321 Q N 1.244 121.108 119.800 0.107 0.000 2.112 321 Q HA -0.310 4.052 4.340 0.037 0.000 0.206 321 Q C 1.668 177.732 176.000 0.107 0.000 0.987 321 Q CA 2.389 58.232 55.803 0.068 0.000 0.858 321 Q CB -0.367 28.379 28.738 0.014 0.000 0.905 321 Q HN 0.515 nan 8.270 nan 0.000 0.420 322 D N -1.699 118.763 120.400 0.103 0.000 2.144 322 D HA -0.165 4.498 4.640 0.037 0.000 0.200 322 D C 1.454 177.938 176.300 0.307 0.000 0.978 322 D CA 1.162 55.265 54.000 0.172 0.000 0.833 322 D CB -0.179 40.653 40.800 0.054 0.000 0.961 322 D HN 0.520 nan 8.370 nan 0.000 0.470 323 Y N -1.298 119.138 120.300 0.227 0.000 2.274 323 Y HA -0.142 4.434 4.550 0.044 0.000 0.290 323 Y C 1.753 177.784 175.900 0.218 0.000 1.145 323 Y CA -0.017 58.235 58.100 0.254 0.000 1.203 323 Y CB -0.078 38.449 38.460 0.111 0.000 0.984 323 Y HN 0.015 nan 8.280 nan 0.000 0.533 324 F N -0.929 119.159 119.950 0.230 0.000 2.325 324 F HA -0.184 4.391 4.527 0.080 0.000 0.299 324 F C 2.075 177.901 175.800 0.043 0.000 1.090 324 F CA 1.157 59.206 58.000 0.083 0.000 1.392 324 F CB -0.145 38.809 39.000 -0.076 0.000 1.053 324 F HN 0.191 nan 8.300 nan 0.000 0.521 325 H N -1.852 117.430 119.070 0.354 0.000 2.563 325 H HA 0.323 4.896 4.556 0.028 0.000 0.264 325 H C 1.958 177.408 175.328 0.203 0.000 0.957 325 H CA 0.898 57.093 56.048 0.244 0.000 1.173 325 H CB 0.045 29.917 29.762 0.183 0.000 1.420 325 H HN 0.264 nan 8.280 nan 0.000 0.551 326 A N -0.388 122.636 122.820 0.340 0.000 2.055 326 A HA 0.151 4.493 4.320 0.037 0.000 0.205 326 A C 0.328 177.943 177.584 0.052 0.000 1.235 326 A CA -0.033 52.116 52.037 0.186 0.000 0.822 326 A CB 0.156 19.257 19.000 0.169 0.000 0.903 326 A HN 0.085 nan 8.150 nan 0.000 0.473 327 Y N 0.000 120.378 120.300 0.129 0.000 2.660 327 Y HA 0.000 4.623 4.550 0.122 0.000 0.201 327 Y CA 0.000 58.170 58.100 0.116 0.000 1.940 327 Y CB 0.000 38.517 38.460 0.096 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758