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 2nqt_1_A DATA FIRST_RESID 6 DATA SEQUENCE VANATKVAVA GASGYAGGEI LRLLLGHPAY ADGRLRIGAL TAATSAGSTL DATA SEQUENCE GEHHPHLTPL AHRVVEPTEA AVLGGHDAVF LALPHGHSAV LAQQLSPETL DATA SEQUENCE IIDCGADFRL TDAAVWERFY GSSHAGSWPY GLPELPGARD QLRGTRRIAV DATA SEQUENCE PGXYPTAALL ALFPALAADL IEPAVTVVAV SGTSGAGRAA TTDLLGAEVI DATA SEQUENCE GSARAYNIAG VHRHTPEIAQ GLRAVTDRDV SVSFTPVLIP ASRGILATCT DATA SEQUENCE ARTRSPLSQL RAAYEKAYHA EPFIYLMPEG QLPRTGAVIG SNAAHIAVAV DATA SEQUENCE DEDAQTFVAI AAIDNLVKGT AGAAVQSMNL ALGWPETDGL SVVGVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.159 176.094 0.108 0.000 1.182 6 V CA 0.000 62.350 62.300 0.084 0.000 1.235 6 V CB 0.000 31.914 31.823 0.152 0.000 1.184 7 A N 3.287 126.170 122.820 0.106 0.000 2.407 7 A HA 0.685 5.006 4.320 0.003 0.000 0.248 7 A C 0.882 178.713 177.584 0.411 0.000 1.082 7 A CA 0.470 52.597 52.037 0.150 0.000 0.785 7 A CB 0.185 19.108 19.000 -0.129 0.000 1.020 7 A HN 1.176 nan 8.150 nan 0.000 0.489 8 N N 0.070 118.927 118.700 0.262 0.000 2.272 8 N HA 0.274 5.016 4.740 0.003 0.000 0.228 8 N C -0.212 175.393 175.510 0.157 0.000 1.206 8 N CA 0.779 53.947 53.050 0.197 0.000 0.855 8 N CB 0.956 39.508 38.487 0.109 0.000 1.248 8 N HN 0.891 nan 8.380 nan 0.000 0.476 9 A N 0.569 123.478 122.820 0.148 0.000 2.476 9 A HA 0.614 4.936 4.320 0.003 0.000 0.280 9 A C -1.305 176.347 177.584 0.114 0.000 1.081 9 A CA -0.347 51.758 52.037 0.114 0.000 0.753 9 A CB 1.005 20.040 19.000 0.057 0.000 1.248 9 A HN 0.035 nan 8.150 nan 0.000 0.424 10 T N 2.470 117.120 114.554 0.160 0.000 2.892 10 T HA 0.332 4.683 4.350 0.003 0.000 0.311 10 T C -0.391 174.385 174.700 0.128 0.000 1.033 10 T CA -0.383 61.788 62.100 0.120 0.000 0.991 10 T CB 0.922 69.864 68.868 0.123 0.000 0.981 10 T HN 0.613 nan 8.240 nan 0.000 0.457 11 K N 3.516 123.970 120.400 0.090 0.000 2.248 11 K HA 0.565 4.887 4.320 0.003 0.000 0.281 11 K C -0.197 176.528 176.600 0.208 0.000 1.054 11 K CA -0.634 55.725 56.287 0.121 0.000 0.903 11 K CB 0.649 33.161 32.500 0.021 0.000 1.077 11 K HN 0.494 nan 8.250 nan 0.000 0.474 12 V N 1.093 121.165 119.914 0.263 0.000 2.459 12 V HA 0.824 4.946 4.120 0.003 0.000 0.295 12 V C -0.437 175.781 176.094 0.208 0.000 1.029 12 V CA -0.851 61.598 62.300 0.248 0.000 0.874 12 V CB 1.220 33.211 31.823 0.279 0.000 0.985 12 V HN 0.818 nan 8.190 nan 0.000 0.438 13 A N 4.058 126.879 122.820 0.002 0.000 2.320 13 A HA 0.901 5.223 4.320 0.003 0.000 0.334 13 A C -0.535 177.059 177.584 0.018 0.000 1.147 13 A CA -0.751 51.151 52.037 -0.226 0.000 0.820 13 A CB 1.839 20.436 19.000 -0.671 0.000 1.218 13 A HN 1.405 nan 8.150 nan 0.000 0.482 14 V N 1.545 121.452 119.914 -0.012 0.000 2.376 14 V HA 0.576 4.697 4.120 0.003 0.000 0.287 14 V C 0.382 176.478 176.094 0.002 0.000 1.015 14 V CA -0.389 61.934 62.300 0.038 0.000 0.834 14 V CB 1.012 32.819 31.823 -0.028 0.000 1.001 14 V HN 1.158 nan 8.190 nan 0.000 0.428 15 A N 3.370 126.208 122.820 0.030 0.000 2.301 15 A HA 0.704 5.026 4.320 0.003 0.000 0.298 15 A C 1.102 178.700 177.584 0.024 0.000 1.185 15 A CA 0.329 52.375 52.037 0.015 0.000 0.830 15 A CB 0.457 19.471 19.000 0.024 0.000 1.112 15 A HN 2.142 nan 8.150 nan 0.000 0.508 16 G N 0.843 109.643 108.800 0.001 0.000 2.204 16 G HA2 0.104 4.066 3.960 0.003 0.000 0.244 16 G HA3 0.104 4.066 3.960 0.003 0.000 0.244 16 G C 0.831 175.729 174.900 -0.005 0.000 1.062 16 G CA 0.499 45.597 45.100 -0.003 0.000 0.798 16 G HN 1.929 nan 8.290 nan 0.000 0.496 17 A N 0.046 122.852 122.820 -0.023 0.000 2.067 17 A HA 0.273 4.595 4.320 0.003 0.000 0.219 17 A C 2.539 180.176 177.584 0.088 0.000 1.158 17 A CA 2.371 54.410 52.037 0.003 0.000 0.661 17 A CB -0.379 18.609 19.000 -0.019 0.000 0.801 17 A HN 1.799 nan 8.150 nan 0.000 0.452 18 S N -0.790 114.875 115.700 -0.059 0.000 2.527 18 S HA 0.309 4.781 4.470 0.003 0.000 0.222 18 S C 1.146 175.705 174.600 -0.067 0.000 0.985 18 S CA 0.307 58.383 58.200 -0.205 0.000 0.921 18 S CB -0.482 62.345 63.200 -0.622 0.000 0.772 18 S HN 0.618 nan 8.310 nan 0.000 0.529 19 G N -0.107 108.707 108.800 0.023 0.000 2.588 19 G HA2 0.427 4.388 3.960 0.003 0.000 0.281 19 G HA3 0.427 4.388 3.960 0.003 0.000 0.281 19 G C 0.138 175.116 174.900 0.130 0.000 1.236 19 G CA -0.586 44.495 45.100 -0.031 0.000 0.969 19 G HN 0.175 nan 8.290 nan 0.000 0.504 20 Y N 0.385 120.788 120.300 0.172 0.000 2.181 20 Y HA -0.060 4.492 4.550 0.004 0.000 0.288 20 Y C 3.067 178.996 175.900 0.049 0.000 1.146 20 Y CA 1.199 59.380 58.100 0.135 0.000 1.164 20 Y CB -0.935 37.581 38.460 0.093 0.000 0.982 20 Y HN 0.439 nan 8.280 nan 0.000 0.515 21 A N 0.167 123.101 122.820 0.189 0.000 1.902 21 A HA -0.119 4.202 4.320 0.003 0.000 0.217 21 A C 2.654 180.239 177.584 0.002 0.000 1.181 21 A CA 1.886 53.966 52.037 0.072 0.000 0.623 21 A CB -1.483 17.548 19.000 0.052 0.000 0.818 21 A HN 0.464 nan 8.150 nan 0.000 0.443 22 G N -0.642 108.169 108.800 0.017 0.000 2.418 22 G HA2 0.010 3.972 3.960 0.003 0.000 0.217 22 G HA3 0.010 3.972 3.960 0.003 0.000 0.217 22 G C 1.539 176.352 174.900 -0.145 0.000 1.158 22 G CA 1.273 46.348 45.100 -0.042 0.000 0.771 22 G HN 0.728 nan 8.290 nan 0.000 0.545 23 G N 0.427 109.090 108.800 -0.229 0.000 2.422 23 G HA2 -0.143 3.818 3.960 0.003 0.000 0.218 23 G HA3 -0.143 3.818 3.960 0.003 0.000 0.218 23 G C 1.638 176.392 174.900 -0.243 0.000 1.146 23 G CA 1.336 46.048 45.100 -0.646 0.000 0.769 23 G HN 0.498 nan 8.290 nan 0.000 0.547 24 E N 0.445 120.578 120.200 -0.112 0.000 2.072 24 E HA 0.017 4.369 4.350 0.003 0.000 0.190 24 E C 2.439 178.955 176.600 -0.140 0.000 0.982 24 E CA 0.422 56.775 56.400 -0.079 0.000 0.803 24 E CB -0.310 29.360 29.700 -0.050 0.000 0.755 24 E HN 0.484 nan 8.360 nan 0.000 0.453 25 I N 0.312 120.761 120.570 -0.201 0.000 2.151 25 I HA -0.326 3.845 4.170 0.003 0.000 0.243 25 I C 2.250 178.179 176.117 -0.313 0.000 1.080 25 I CA 1.119 62.217 61.300 -0.336 0.000 1.339 25 I CB -0.305 37.366 38.000 -0.549 0.000 1.039 25 I HN 0.177 nan 8.210 nan 0.000 0.409 26 L N 0.022 121.081 121.223 -0.275 0.000 2.046 26 L HA -0.229 4.113 4.340 0.003 0.000 0.208 26 L C 2.777 179.515 176.870 -0.221 0.000 1.077 26 L CA 1.315 56.006 54.840 -0.249 0.000 0.747 26 L CB -0.584 41.332 42.059 -0.239 0.000 0.896 26 L HN 0.216 nan 8.230 nan 0.000 0.432 27 R N 0.517 120.913 120.500 -0.173 0.000 2.083 27 R HA -0.188 4.153 4.340 0.003 0.000 0.237 27 R C 2.309 178.546 176.300 -0.105 0.000 1.137 27 R CA 1.554 57.587 56.100 -0.112 0.000 0.951 27 R CB -0.239 30.050 30.300 -0.018 0.000 0.851 27 R HN 0.315 nan 8.270 nan 0.000 0.434 28 L N 0.489 121.651 121.223 -0.101 0.000 2.093 28 L HA -0.162 4.179 4.340 0.003 0.000 0.208 28 L C 2.426 179.280 176.870 -0.026 0.000 1.085 28 L CA 0.936 55.745 54.840 -0.053 0.000 0.755 28 L CB -0.342 41.689 42.059 -0.046 0.000 0.904 28 L HN 0.278 nan 8.230 nan 0.000 0.435 29 L N -0.505 120.654 121.223 -0.106 0.000 2.046 29 L HA -0.223 4.119 4.340 0.003 0.000 0.208 29 L C 2.498 179.222 176.870 -0.243 0.000 1.077 29 L CA 1.143 55.920 54.840 -0.106 0.000 0.747 29 L CB -0.450 41.509 42.059 -0.166 0.000 0.896 29 L HN 0.278 nan 8.230 nan 0.000 0.432 30 L N -0.354 120.640 121.223 -0.382 0.000 2.131 30 L HA -0.126 4.216 4.340 0.003 0.000 0.210 30 L C 2.301 179.036 176.870 -0.226 0.000 1.092 30 L CA 1.204 55.694 54.840 -0.583 0.000 0.759 30 L CB -0.732 41.094 42.059 -0.388 0.000 0.903 30 L HN 0.317 nan 8.230 nan 0.000 0.435 31 G N -2.829 105.927 108.800 -0.073 0.000 3.042 31 G HA2 -0.088 3.874 3.960 0.003 0.000 0.212 31 G HA3 -0.088 3.874 3.960 0.003 0.000 0.212 31 G C 0.509 175.457 174.900 0.080 0.000 1.166 31 G CA -0.277 44.833 45.100 0.017 0.000 0.767 31 G HN 0.224 nan 8.290 nan 0.000 0.546 32 H N 1.637 120.724 119.070 0.028 0.000 2.683 32 H HA 0.149 4.707 4.556 0.003 0.000 0.339 32 H C -1.260 174.111 175.328 0.072 0.000 1.081 32 H CA -1.586 54.501 56.048 0.065 0.000 1.432 32 H CB 2.302 32.123 29.762 0.097 0.000 1.462 32 H HN -0.017 nan 8.280 nan 0.000 0.557 33 P HA -0.109 nan 4.420 nan 0.000 0.220 33 P C 0.952 178.302 177.300 0.083 0.000 1.148 33 P CA 1.330 64.455 63.100 0.041 0.000 0.803 33 P CB 0.116 31.768 31.700 -0.080 0.000 0.782 34 A N -1.235 121.719 122.820 0.224 0.000 2.066 34 A HA -0.165 4.157 4.320 0.003 0.000 0.218 34 A C 2.246 179.830 177.584 -0.000 0.000 1.157 34 A CA 0.790 52.753 52.037 -0.123 0.000 0.670 34 A CB -1.577 17.017 19.000 -0.677 0.000 0.804 34 A HN 0.134 nan 8.150 nan 0.000 0.453 35 Y N 0.579 120.892 120.300 0.023 0.000 2.163 35 Y HA -0.018 4.534 4.550 0.003 0.000 0.288 35 Y C 2.571 178.479 175.900 0.013 0.000 1.136 35 Y CA 1.251 59.365 58.100 0.023 0.000 1.147 35 Y CB -0.460 38.032 38.460 0.054 0.000 0.987 35 Y HN 0.281 nan 8.280 nan 0.000 0.509 36 A N 0.348 123.218 122.820 0.082 0.000 1.972 36 A HA -0.191 4.130 4.320 0.003 0.000 0.219 36 A C 1.606 179.136 177.584 -0.090 0.000 1.169 36 A CA 1.946 53.971 52.037 -0.018 0.000 0.635 36 A CB -0.884 18.153 19.000 0.061 0.000 0.810 36 A HN 0.694 nan 8.150 nan 0.000 0.446 37 D N -3.034 117.318 120.400 -0.080 0.000 2.339 37 D HA 0.320 4.961 4.640 0.003 0.000 0.217 37 D C 1.082 177.321 176.300 -0.102 0.000 1.050 37 D CA 0.925 54.872 54.000 -0.089 0.000 0.856 37 D CB -0.244 40.505 40.800 -0.085 0.000 0.922 37 D HN 0.741 nan 8.370 nan 0.000 0.518 38 G N 0.502 109.224 108.800 -0.131 0.000 2.176 38 G HA2 -0.335 3.627 3.960 0.003 0.000 0.232 38 G HA3 -0.335 3.627 3.960 0.003 0.000 0.232 38 G C 1.259 176.121 174.900 -0.063 0.000 0.986 38 G CA 0.166 45.196 45.100 -0.117 0.000 0.643 38 G HN 0.387 nan 8.290 nan 0.000 0.522 39 R N -0.768 119.695 120.500 -0.061 0.000 2.127 39 R HA 0.343 4.684 4.340 0.003 0.000 0.217 39 R C 1.214 177.584 176.300 0.117 0.000 1.074 39 R CA 0.660 56.764 56.100 0.007 0.000 0.991 39 R CB 0.249 30.497 30.300 -0.087 0.000 0.895 39 R HN 0.428 nan 8.270 nan 0.000 0.450 40 L N 1.655 122.933 121.223 0.092 0.000 2.305 40 L HA 0.399 4.741 4.340 0.003 0.000 0.284 40 L C -1.033 175.948 176.870 0.186 0.000 1.013 40 L CA -0.636 54.329 54.840 0.208 0.000 0.819 40 L CB 1.040 43.217 42.059 0.196 0.000 1.227 40 L HN -0.038 nan 8.230 nan 0.000 0.417 41 R N 5.382 125.993 120.500 0.185 0.000 2.534 41 R HA 0.557 4.899 4.340 0.003 0.000 0.301 41 R C -1.031 175.396 176.300 0.212 0.000 0.961 41 R CA -0.601 55.602 56.100 0.171 0.000 0.871 41 R CB 2.332 32.689 30.300 0.095 0.000 1.170 41 R HN 0.584 nan 8.270 nan 0.000 0.446 42 I N 2.665 123.380 120.570 0.242 0.000 2.301 42 I HA 0.254 4.426 4.170 0.003 0.000 0.292 42 I C 0.915 177.135 176.117 0.172 0.000 1.046 42 I CA -0.017 61.397 61.300 0.190 0.000 1.282 42 I CB 1.353 39.439 38.000 0.144 0.000 1.409 42 I HN 0.797 nan 8.210 nan 0.000 0.484 43 G N 4.381 113.311 108.800 0.216 0.000 3.182 43 G HA2 0.592 4.554 3.960 0.003 0.000 0.167 43 G HA3 0.592 4.554 3.960 0.003 0.000 0.167 43 G C -0.037 174.983 174.900 0.199 0.000 1.537 43 G CA -0.302 44.982 45.100 0.307 0.000 1.046 43 G HN 0.679 nan 8.290 nan 0.000 0.580 44 A N -0.565 122.380 122.820 0.207 0.000 2.477 44 A HA 0.555 4.877 4.320 0.003 0.000 0.246 44 A C -0.322 177.229 177.584 -0.055 0.000 1.078 44 A CA 0.125 52.178 52.037 0.025 0.000 0.770 44 A CB -0.229 18.758 19.000 -0.022 0.000 1.011 44 A HN 0.432 nan 8.150 nan 0.000 0.494 45 L N 3.144 124.352 121.223 -0.025 0.000 2.343 45 L HA 0.526 4.868 4.340 0.003 0.000 0.278 45 L C 0.341 177.189 176.870 -0.036 0.000 0.996 45 L CA -0.461 54.358 54.840 -0.035 0.000 0.831 45 L CB 1.796 43.838 42.059 -0.029 0.000 1.232 45 L HN 0.895 nan 8.230 nan 0.000 0.413 46 T N 0.290 114.818 114.554 -0.042 0.000 2.924 46 T HA 0.933 5.285 4.350 0.003 0.000 0.291 46 T C -0.520 174.149 174.700 -0.052 0.000 1.045 46 T CA -0.643 61.434 62.100 -0.039 0.000 1.015 46 T CB 2.657 71.509 68.868 -0.027 0.000 1.103 46 T HN 0.706 nan 8.240 nan 0.000 0.496 47 A N 0.455 123.242 122.820 -0.055 0.000 2.587 47 A HA 0.884 5.206 4.320 0.003 0.000 0.293 47 A C 1.008 178.570 177.584 -0.037 0.000 1.087 47 A CA -0.439 51.557 52.037 -0.067 0.000 0.692 47 A CB 0.780 19.695 19.000 -0.142 0.000 1.291 47 A HN 1.472 nan 8.150 nan 0.000 0.407 48 A N 0.040 122.844 122.820 -0.027 0.000 1.929 48 A HA 0.367 4.689 4.320 0.003 0.000 0.216 48 A C 1.345 178.925 177.584 -0.006 0.000 1.176 48 A CA 2.350 54.383 52.037 -0.007 0.000 0.628 48 A CB -0.600 18.401 19.000 0.002 0.000 0.816 48 A HN 1.938 nan 8.150 nan 0.000 0.444 49 T N -5.388 109.157 114.554 -0.014 0.000 2.888 49 T HA 0.490 4.841 4.350 0.003 0.000 0.288 49 T C 0.395 175.093 174.700 -0.005 0.000 1.063 49 T CA 0.763 62.861 62.100 -0.003 0.000 1.010 49 T CB 1.453 70.324 68.868 0.005 0.000 1.214 49 T HN 1.656 nan 8.240 nan 0.000 0.533 50 S N -1.827 113.887 115.700 0.024 0.000 2.931 50 S HA -0.146 4.326 4.470 0.003 0.000 0.271 50 S C 0.561 175.193 174.600 0.053 0.000 1.309 50 S CA 0.609 58.847 58.200 0.064 0.000 1.181 50 S CB -2.695 60.583 63.200 0.130 0.000 1.435 50 S HN 2.285 nan 8.310 nan 0.000 0.670 51 A N 1.085 123.918 122.820 0.023 0.000 2.565 51 A HA 0.573 4.894 4.320 0.003 0.000 0.237 51 A C 2.010 179.614 177.584 0.033 0.000 1.053 51 A CA 0.962 53.012 52.037 0.022 0.000 0.755 51 A CB -0.858 18.151 19.000 0.014 0.000 0.980 51 A HN 2.445 nan 8.150 nan 0.000 0.506 52 G N 1.194 110.016 108.800 0.037 0.000 2.254 52 G HA2 -0.181 3.780 3.960 0.003 0.000 0.225 52 G HA3 -0.181 3.780 3.960 0.003 0.000 0.225 52 G C 0.740 175.667 174.900 0.045 0.000 1.003 52 G CA 0.764 45.886 45.100 0.036 0.000 0.622 52 G HN 2.165 nan 8.290 nan 0.000 0.507 53 S N 0.681 116.423 115.700 0.069 0.000 2.600 53 S HA 0.604 5.076 4.470 0.003 0.000 0.265 53 S C 0.514 175.166 174.600 0.087 0.000 1.325 53 S CA 0.808 59.056 58.200 0.080 0.000 1.002 53 S CB 1.341 64.631 63.200 0.151 0.000 0.921 53 S HN 1.645 nan 8.310 nan 0.000 0.554 54 T N -0.574 114.015 114.554 0.058 0.000 2.934 54 T HA 0.430 4.782 4.350 0.003 0.000 0.283 54 T C 0.928 175.692 174.700 0.106 0.000 1.005 54 T CA -0.862 61.272 62.100 0.058 0.000 1.041 54 T CB 0.989 69.878 68.868 0.035 0.000 1.042 54 T HN 0.512 nan 8.240 nan 0.000 0.505 55 L N 2.314 123.587 121.223 0.084 0.000 2.127 55 L HA 0.159 4.501 4.340 0.003 0.000 0.211 55 L C 2.512 179.445 176.870 0.104 0.000 1.089 55 L CA 2.305 57.221 54.840 0.126 0.000 0.757 55 L CB -1.136 40.946 42.059 0.039 0.000 0.899 55 L HN 1.000 nan 8.230 nan 0.000 0.434 56 G N -1.360 107.465 108.800 0.042 0.000 2.448 56 G HA2 -0.232 3.729 3.960 0.003 0.000 0.219 56 G HA3 -0.232 3.729 3.960 0.003 0.000 0.219 56 G C 1.387 176.273 174.900 -0.023 0.000 1.127 56 G CA 0.722 45.837 45.100 0.025 0.000 0.766 56 G HN 0.550 nan 8.290 nan 0.000 0.552 57 E N -0.421 119.717 120.200 -0.103 0.000 2.274 57 E HA -0.044 4.308 4.350 0.003 0.000 0.194 57 E C 1.882 178.228 176.600 -0.423 0.000 0.996 57 E CA 0.588 56.832 56.400 -0.260 0.000 0.840 57 E CB -0.016 29.476 29.700 -0.347 0.000 0.772 57 E HN 0.563 nan 8.360 nan 0.000 0.491 58 H N -1.123 117.876 119.070 -0.117 0.000 2.506 58 H HA 0.143 4.700 4.556 0.002 0.000 0.289 58 H C 0.463 175.576 175.328 -0.359 0.000 1.009 58 H CA 0.675 56.551 56.048 -0.286 0.000 1.303 58 H CB 0.719 30.233 29.762 -0.413 0.000 1.453 58 H HN 0.091 nan 8.280 nan 0.000 0.526 59 H N 1.196 120.360 119.070 0.157 0.000 2.448 59 H HA 0.159 4.717 4.556 0.003 0.000 0.237 59 H C -1.877 173.486 175.328 0.057 0.000 1.391 59 H CA -1.898 54.239 56.048 0.149 0.000 1.477 59 H CB 1.324 31.087 29.762 0.003 0.000 1.520 59 H HN 0.232 nan 8.280 nan 0.000 0.502 60 P HA -0.157 nan 4.420 nan 0.000 0.228 60 P C 1.356 178.745 177.300 0.149 0.000 1.151 60 P CA 1.035 64.216 63.100 0.136 0.000 0.770 60 P CB 0.074 31.840 31.700 0.112 0.000 0.786 61 H N -0.555 118.565 119.070 0.084 0.000 2.524 61 H HA 0.076 4.634 4.556 0.003 0.000 0.282 61 H C 0.906 176.254 175.328 0.034 0.000 1.016 61 H CA 0.246 56.324 56.048 0.049 0.000 1.270 61 H CB -1.018 28.767 29.762 0.038 0.000 1.394 61 H HN 0.172 nan 8.280 nan 0.000 0.568 62 L N 3.415 124.413 121.223 -0.375 0.000 2.865 62 L HA 0.103 4.445 4.340 0.003 0.000 0.233 62 L C 1.628 178.437 176.870 -0.102 0.000 1.320 62 L CA 0.038 54.700 54.840 -0.297 0.000 1.225 62 L CB 0.271 42.097 42.059 -0.388 0.000 1.542 62 L HN 0.268 nan 8.230 nan 0.000 0.432 63 T N -2.448 112.086 114.554 -0.032 0.000 2.803 63 T HA -0.076 4.276 4.350 0.003 0.000 0.269 63 T C -0.449 174.288 174.700 0.062 0.000 1.052 63 T CA 0.695 62.810 62.100 0.025 0.000 1.136 63 T CB -1.043 67.848 68.868 0.038 0.000 0.864 63 T HN 0.233 nan 8.240 nan 0.000 0.467 64 P HA 0.112 nan 4.420 nan 0.000 0.221 64 P C 1.013 178.407 177.300 0.158 0.000 1.145 64 P CA 0.818 63.981 63.100 0.105 0.000 0.795 64 P CB -0.166 31.579 31.700 0.074 0.000 0.775 65 L N -2.601 118.638 121.223 0.026 0.000 2.906 65 L HA 0.337 4.679 4.340 0.003 0.000 0.255 65 L C 1.982 178.731 176.870 -0.203 0.000 1.166 65 L CA -0.046 54.716 54.840 -0.130 0.000 0.977 65 L CB -0.342 41.642 42.059 -0.125 0.000 1.313 65 L HN -0.140 nan 8.230 nan 0.000 0.549 66 A N 0.738 123.553 122.820 -0.007 0.000 1.986 66 A HA -0.242 4.080 4.320 0.003 0.000 0.220 66 A C 2.114 179.704 177.584 0.010 0.000 1.171 66 A CA 1.955 54.007 52.037 0.023 0.000 0.640 66 A CB -0.703 18.346 19.000 0.083 0.000 0.811 66 A HN 0.652 nan 8.150 nan 0.000 0.451 67 H N -1.274 117.811 119.070 0.026 0.000 2.548 67 H HA 0.140 4.698 4.556 0.003 0.000 0.268 67 H C 0.083 175.432 175.328 0.035 0.000 0.975 67 H CA 0.128 56.193 56.048 0.028 0.000 1.195 67 H CB -0.371 29.406 29.762 0.025 0.000 1.397 67 H HN 0.167 nan 8.280 nan 0.000 0.572 68 R N 1.827 122.060 120.500 -0.445 0.000 2.585 68 R HA 0.118 4.459 4.340 0.003 0.000 0.275 68 R C -0.404 175.861 176.300 -0.058 0.000 1.018 68 R CA -0.196 55.769 56.100 -0.226 0.000 1.072 68 R CB 0.834 31.009 30.300 -0.207 0.000 0.953 68 R HN 0.028 nan 8.270 nan 0.000 0.419 69 V N 4.485 124.394 119.914 -0.009 0.000 2.406 69 V HA 0.077 4.199 4.120 0.003 0.000 0.272 69 V C 0.595 176.699 176.094 0.017 0.000 1.043 69 V CA -0.647 61.665 62.300 0.020 0.000 0.915 69 V CB 1.603 33.445 31.823 0.033 0.000 0.988 69 V HN 0.407 nan 8.190 nan 0.000 0.466 70 V N 5.711 125.641 119.914 0.026 0.000 2.599 70 V HA 0.098 4.220 4.120 0.003 0.000 0.300 70 V C 0.515 176.613 176.094 0.007 0.000 1.034 70 V CA 0.128 62.431 62.300 0.005 0.000 1.115 70 V CB 0.322 32.141 31.823 -0.008 0.000 0.934 70 V HN 0.907 nan 8.190 nan 0.000 0.485 71 E N 5.902 126.101 120.200 -0.001 0.000 2.232 71 E HA 0.443 4.795 4.350 0.003 0.000 0.264 71 E C -2.574 174.025 176.600 -0.001 0.000 0.973 71 E CA -2.141 54.263 56.400 0.006 0.000 0.849 71 E CB 1.507 31.216 29.700 0.015 0.000 1.198 71 E HN 0.451 nan 8.360 nan 0.000 0.407 72 P HA 0.026 nan 4.420 nan 0.000 0.271 72 P C -0.827 176.475 177.300 0.003 0.000 1.218 72 P CA -0.126 62.976 63.100 0.004 0.000 0.780 72 P CB 0.385 32.092 31.700 0.011 0.000 0.901 73 T N 3.621 118.176 114.554 0.002 0.000 2.840 73 T HA 0.167 4.519 4.350 0.003 0.000 0.276 73 T C -0.027 174.682 174.700 0.015 0.000 0.912 73 T CA 0.307 62.410 62.100 0.006 0.000 1.116 73 T CB -0.791 68.082 68.868 0.008 0.000 0.895 73 T HN 0.382 nan 8.240 nan 0.000 0.570 74 E N 0.594 120.804 120.200 0.016 0.000 2.356 74 E HA 0.527 4.879 4.350 0.003 0.000 0.275 74 E C 0.749 177.364 176.600 0.025 0.000 0.904 74 E CA -0.854 55.559 56.400 0.022 0.000 0.757 74 E CB 1.619 31.332 29.700 0.022 0.000 1.232 74 E HN 0.367 nan 8.360 nan 0.000 0.442 75 A N 2.004 124.841 122.820 0.029 0.000 1.917 75 A HA -0.228 4.094 4.320 0.003 0.000 0.219 75 A C 2.077 179.683 177.584 0.037 0.000 1.182 75 A CA 2.364 54.420 52.037 0.031 0.000 0.633 75 A CB -0.701 18.317 19.000 0.030 0.000 0.819 75 A HN 0.663 nan 8.150 nan 0.000 0.448 76 A N -0.725 122.116 122.820 0.034 0.000 1.940 76 A HA -0.019 4.302 4.320 0.003 0.000 0.219 76 A C 2.218 179.835 177.584 0.054 0.000 1.176 76 A CA 1.854 53.914 52.037 0.038 0.000 0.631 76 A CB -0.860 18.159 19.000 0.030 0.000 0.814 76 A HN 0.428 nan 8.150 nan 0.000 0.446 77 V N -0.118 119.827 119.914 0.051 0.000 2.427 77 V HA -0.182 3.940 4.120 0.003 0.000 0.248 77 V C 2.349 178.504 176.094 0.102 0.000 1.051 77 V CA 1.715 64.055 62.300 0.067 0.000 1.048 77 V CB -0.602 31.245 31.823 0.040 0.000 0.666 77 V HN 0.565 nan 8.190 nan 0.000 0.456 78 L N 0.172 121.431 121.223 0.060 0.000 2.478 78 L HA 0.191 4.533 4.340 0.003 0.000 0.223 78 L C 1.589 178.576 176.870 0.195 0.000 1.140 78 L CA 0.259 55.121 54.840 0.037 0.000 0.842 78 L CB -0.788 41.263 42.059 -0.013 0.000 0.953 78 L HN 0.428 nan 8.230 nan 0.000 0.452 79 G N -0.736 108.158 108.800 0.157 0.000 2.614 79 G HA2 0.317 4.279 3.960 0.003 0.000 0.239 79 G HA3 0.317 4.279 3.960 0.003 0.000 0.239 79 G C 1.038 176.023 174.900 0.143 0.000 1.240 79 G CA 0.238 45.413 45.100 0.126 0.000 0.842 79 G HN 0.376 nan 8.290 nan 0.000 0.584 80 G N -0.134 108.689 108.800 0.038 0.000 2.160 80 G HA2 -0.208 3.754 3.960 0.003 0.000 0.251 80 G HA3 -0.208 3.754 3.960 0.003 0.000 0.251 80 G C 0.115 174.867 174.900 -0.248 0.000 1.008 80 G CA 0.824 45.870 45.100 -0.089 0.000 0.724 80 G HN 1.071 nan 8.290 nan 0.000 0.514 81 H N -0.518 118.549 119.070 -0.005 0.000 2.495 81 H HA 0.452 5.010 4.556 0.003 0.000 0.348 81 H C 0.626 175.937 175.328 -0.028 0.000 1.113 81 H CA -0.621 55.425 56.048 -0.004 0.000 1.195 81 H CB 1.504 31.271 29.762 0.009 0.000 1.521 81 H HN 0.048 nan 8.280 nan 0.000 0.509 82 D N 1.474 121.913 120.400 0.065 0.000 2.224 82 D HA 0.069 4.710 4.640 0.003 0.000 0.205 82 D C 0.307 176.577 176.300 -0.050 0.000 0.965 82 D CA 0.770 54.764 54.000 -0.009 0.000 0.852 82 D CB 0.519 41.305 40.800 -0.023 0.000 0.947 82 D HN 0.501 nan 8.370 nan 0.000 0.494 83 A N 0.450 123.257 122.820 -0.022 0.000 2.449 83 A HA 0.554 4.876 4.320 0.003 0.000 0.302 83 A C -1.019 176.514 177.584 -0.086 0.000 1.048 83 A CA -0.538 51.424 52.037 -0.125 0.000 0.708 83 A CB 2.256 21.142 19.000 -0.189 0.000 1.274 83 A HN -0.083 nan 8.150 nan 0.000 0.410 84 V N 2.166 121.976 119.914 -0.174 0.000 2.525 84 V HA 0.421 4.542 4.120 0.003 0.000 0.299 84 V C -1.188 174.812 176.094 -0.156 0.000 1.034 84 V CA -0.283 61.958 62.300 -0.098 0.000 0.863 84 V CB 1.222 33.009 31.823 -0.059 0.000 0.999 84 V HN 0.742 nan 8.190 nan 0.000 0.423 85 F N 4.841 124.773 119.950 -0.031 0.000 2.411 85 F HA 0.486 5.014 4.527 0.002 0.000 0.350 85 F C 0.422 176.224 175.800 0.002 0.000 1.114 85 F CA -0.429 57.566 58.000 -0.009 0.000 1.135 85 F CB 1.083 40.073 39.000 -0.018 0.000 1.120 85 F HN 0.245 nan 8.300 nan 0.000 0.495 86 L N 4.739 126.069 121.223 0.178 0.000 2.315 86 L HA 0.382 4.724 4.340 0.003 0.000 0.278 86 L C 0.578 177.525 176.870 0.128 0.000 1.088 86 L CA -0.497 54.422 54.840 0.132 0.000 0.899 86 L CB 0.683 42.820 42.059 0.130 0.000 1.277 86 L HN 0.761 nan 8.230 nan 0.000 0.431 87 A N 4.846 127.732 122.820 0.110 0.000 3.105 87 A HA 0.488 4.810 4.320 0.003 0.000 0.272 87 A C 0.100 177.716 177.584 0.055 0.000 1.466 87 A CA -0.145 51.943 52.037 0.086 0.000 1.101 87 A CB -0.512 18.522 19.000 0.056 0.000 1.065 87 A HN 0.588 nan 8.150 nan 0.000 0.643 88 L N 0.035 121.286 121.223 0.048 0.000 2.387 88 L HA 0.346 4.688 4.340 0.003 0.000 0.259 88 L C -1.932 174.925 176.870 -0.022 0.000 1.050 88 L CA -1.286 53.573 54.840 0.032 0.000 0.922 88 L CB 1.771 43.855 42.059 0.041 0.000 1.280 88 L HN 0.081 nan 8.230 nan 0.000 0.449 89 P HA -0.119 nan 4.420 nan 0.000 0.221 89 P C 0.475 177.559 177.300 -0.361 0.000 1.145 89 P CA 1.415 64.356 63.100 -0.265 0.000 0.795 89 P CB 0.105 31.544 31.700 -0.437 0.000 0.775 90 H N -2.459 116.638 119.070 0.045 0.000 2.672 90 H HA 0.421 4.979 4.556 0.003 0.000 0.277 90 H C 1.190 176.471 175.328 -0.079 0.000 1.074 90 H CA -0.221 55.837 56.048 0.016 0.000 1.173 90 H CB 0.141 29.925 29.762 0.036 0.000 1.558 90 H HN 0.053 nan 8.280 nan 0.000 0.539 91 G N -0.655 108.119 108.800 -0.043 0.000 2.552 91 G HA2 0.279 4.240 3.960 0.003 0.000 0.324 91 G HA3 0.279 4.240 3.960 0.003 0.000 0.324 91 G C -1.021 173.713 174.900 -0.277 0.000 1.217 91 G CA -0.587 44.454 45.100 -0.097 0.000 0.989 91 G HN 0.331 nan 8.290 nan 0.000 0.490 92 H N 0.388 119.513 119.070 0.092 0.000 2.762 92 H HA 0.381 4.939 4.556 0.002 0.000 0.310 92 H C -0.242 175.104 175.328 0.030 0.000 1.004 92 H CA -0.452 55.632 56.048 0.059 0.000 1.267 92 H CB 1.858 31.672 29.762 0.087 0.000 1.437 92 H HN 0.337 nan 8.280 nan 0.000 0.498 93 S N 1.810 117.568 115.700 0.096 0.000 2.593 93 S HA 0.112 4.584 4.470 0.003 0.000 0.236 93 S C 1.972 176.656 174.600 0.140 0.000 0.991 93 S CA 0.248 58.515 58.200 0.111 0.000 0.963 93 S CB 0.581 63.853 63.200 0.120 0.000 0.865 93 S HN 0.720 nan 8.310 nan 0.000 0.488 94 A N 1.560 124.412 122.820 0.053 0.000 1.892 94 A HA -0.107 4.215 4.320 0.003 0.000 0.218 94 A C 2.159 179.822 177.584 0.130 0.000 1.188 94 A CA 1.907 53.994 52.037 0.085 0.000 0.631 94 A CB -0.992 17.906 19.000 -0.170 0.000 0.822 94 A HN 0.361 nan 8.150 nan 0.000 0.447 95 V N -0.476 119.485 119.914 0.080 0.000 2.287 95 V HA -0.240 3.881 4.120 0.003 0.000 0.248 95 V C 2.505 178.650 176.094 0.085 0.000 1.053 95 V CA 2.068 64.412 62.300 0.073 0.000 1.027 95 V CB -0.786 31.070 31.823 0.056 0.000 0.646 95 V HN 0.603 nan 8.190 nan 0.000 0.447 96 L N 0.827 122.107 121.223 0.095 0.000 2.027 96 L HA -0.025 4.317 4.340 0.003 0.000 0.206 96 L C 2.460 179.393 176.870 0.105 0.000 1.074 96 L CA 2.323 57.215 54.840 0.088 0.000 0.745 96 L CB -1.039 41.071 42.059 0.084 0.000 0.898 96 L HN 0.216 nan 8.230 nan 0.000 0.433 97 A N -0.885 122.029 122.820 0.158 0.000 1.940 97 A HA -0.309 4.013 4.320 0.003 0.000 0.219 97 A C 2.278 179.943 177.584 0.136 0.000 1.176 97 A CA 1.843 53.994 52.037 0.190 0.000 0.631 97 A CB -0.749 18.464 19.000 0.355 0.000 0.814 97 A HN 0.625 nan 8.150 nan 0.000 0.446 98 Q N -0.251 119.629 119.800 0.134 0.000 2.291 98 Q HA -0.153 4.189 4.340 0.003 0.000 0.206 98 Q C 1.901 177.934 176.000 0.054 0.000 0.976 98 Q CA 1.887 57.745 55.803 0.092 0.000 0.875 98 Q CB -0.285 28.506 28.738 0.088 0.000 0.927 98 Q HN 0.775 nan 8.270 nan 0.000 0.450 99 Q N -0.673 119.159 119.800 0.054 0.000 2.398 99 Q HA 0.146 4.488 4.340 0.003 0.000 0.204 99 Q C -0.128 175.888 176.000 0.026 0.000 0.932 99 Q CA -0.072 55.753 55.803 0.037 0.000 0.916 99 Q CB 0.348 29.110 28.738 0.039 0.000 1.024 99 Q HN 0.347 nan 8.270 nan 0.000 0.504 100 L N 0.549 121.788 121.223 0.025 0.000 2.436 100 L HA 0.126 4.468 4.340 0.003 0.000 0.265 100 L C 0.602 177.466 176.870 -0.011 0.000 1.168 100 L CA -0.477 54.368 54.840 0.009 0.000 0.815 100 L CB 0.775 42.835 42.059 0.002 0.000 1.109 100 L HN -0.056 nan 8.230 nan 0.000 0.462 101 S N 1.680 117.371 115.700 -0.016 0.000 2.525 101 S HA 0.091 4.562 4.470 0.003 0.000 0.285 101 S C -1.517 173.047 174.600 -0.059 0.000 1.283 101 S CA -1.111 57.071 58.200 -0.030 0.000 1.072 101 S CB 0.692 63.877 63.200 -0.025 0.000 0.867 101 S HN 0.366 nan 8.310 nan 0.000 0.492 102 P HA -0.070 nan 4.420 nan 0.000 0.226 102 P C 1.131 178.351 177.300 -0.133 0.000 1.153 102 P CA 0.501 63.538 63.100 -0.104 0.000 0.777 102 P CB 0.051 31.699 31.700 -0.087 0.000 0.794 103 E N -0.487 119.649 120.200 -0.108 0.000 2.481 103 E HA -0.025 4.326 4.350 0.003 0.000 0.195 103 E C -0.077 176.442 176.600 -0.134 0.000 1.047 103 E CA 0.560 56.890 56.400 -0.117 0.000 0.867 103 E CB -1.228 28.419 29.700 -0.088 0.000 0.858 103 E HN 0.074 nan 8.360 nan 0.000 0.513 104 T N 2.784 117.260 114.554 -0.130 0.000 2.940 104 T HA 0.124 4.476 4.350 0.003 0.000 0.309 104 T C 0.096 174.672 174.700 -0.208 0.000 1.056 104 T CA -0.422 61.596 62.100 -0.136 0.000 1.137 104 T CB 0.665 69.471 68.868 -0.103 0.000 0.976 104 T HN 0.155 nan 8.240 nan 0.000 0.547 105 L N 5.342 126.434 121.223 -0.219 0.000 2.385 105 L HA 0.403 4.744 4.340 0.003 0.000 0.281 105 L C -0.703 175.979 176.870 -0.313 0.000 1.106 105 L CA 0.164 54.831 54.840 -0.289 0.000 0.856 105 L CB -0.603 41.281 42.059 -0.291 0.000 1.186 105 L HN 0.515 nan 8.230 nan 0.000 0.453 106 I N 6.757 127.109 120.570 -0.365 0.000 2.339 106 I HA 0.354 4.526 4.170 0.003 0.000 0.290 106 I C -0.381 175.595 176.117 -0.234 0.000 0.994 106 I CA -0.331 60.797 61.300 -0.286 0.000 1.191 106 I CB 1.253 39.091 38.000 -0.270 0.000 1.343 106 I HN 0.492 nan 8.210 nan 0.000 0.458 107 I N 5.238 125.697 120.570 -0.185 0.000 2.390 107 I HA 0.218 4.389 4.170 0.003 0.000 0.283 107 I C -0.758 175.408 176.117 0.082 0.000 1.016 107 I CA -0.407 60.822 61.300 -0.118 0.000 1.151 107 I CB 1.367 39.109 38.000 -0.430 0.000 1.293 107 I HN 0.489 nan 8.210 nan 0.000 0.458 108 D N 4.867 125.404 120.400 0.229 0.000 2.317 108 D HA 0.234 4.876 4.640 0.003 0.000 0.234 108 D C 0.580 176.963 176.300 0.138 0.000 1.112 108 D CA -0.354 53.773 54.000 0.212 0.000 0.840 108 D CB 1.506 42.457 40.800 0.253 0.000 1.078 108 D HN 0.496 nan 8.370 nan 0.000 0.486 109 C N 3.200 122.566 119.300 0.110 0.000 2.481 109 C HA 0.304 4.766 4.460 0.003 0.000 0.275 109 C C 1.532 176.535 174.990 0.022 0.000 1.419 109 C CA 0.266 59.322 59.018 0.062 0.000 1.773 109 C CB -0.962 26.812 27.740 0.057 0.000 1.862 109 C HN 0.669 nan 8.230 nan 0.000 0.530 110 G N -0.508 108.308 108.800 0.027 0.000 2.535 110 G HA2 0.447 4.409 3.960 0.003 0.000 0.282 110 G HA3 0.447 4.409 3.960 0.003 0.000 0.282 110 G C 0.926 175.839 174.900 0.022 0.000 1.350 110 G CA 0.435 45.534 45.100 -0.002 0.000 1.039 110 G HN 0.373 nan 8.290 nan 0.000 0.509 111 A N -1.342 121.496 122.820 0.030 0.000 2.195 111 A HA 0.170 4.492 4.320 0.003 0.000 0.210 111 A C 1.752 179.317 177.584 -0.031 0.000 1.165 111 A CA 1.102 53.189 52.037 0.083 0.000 0.806 111 A CB -0.064 19.032 19.000 0.160 0.000 0.847 111 A HN 0.444 nan 8.150 nan 0.000 0.482 112 D N -0.331 119.934 120.400 -0.226 0.000 2.221 112 D HA -0.124 4.518 4.640 0.003 0.000 0.204 112 D C 0.394 175.908 176.300 -1.310 0.000 0.982 112 D CA 1.327 54.832 54.000 -0.825 0.000 0.857 112 D CB -0.219 40.022 40.800 -0.931 0.000 0.934 112 D HN 0.538 nan 8.370 nan 0.000 0.475 113 F N -0.686 118.936 119.950 -0.547 0.000 2.668 113 F HA 0.333 4.862 4.527 0.003 0.000 0.301 113 F C 1.836 177.499 175.800 -0.228 0.000 1.106 113 F CA -0.386 57.239 58.000 -0.624 0.000 1.289 113 F CB 0.320 38.549 39.000 -1.286 0.000 1.006 113 F HN -0.241 nan 8.300 nan 0.000 0.535 114 R N -0.143 120.365 120.500 0.014 0.000 2.112 114 R HA 0.198 4.540 4.340 0.003 0.000 0.216 114 R C 0.506 176.877 176.300 0.119 0.000 1.080 114 R CA 0.557 56.768 56.100 0.185 0.000 0.996 114 R CB 0.178 30.630 30.300 0.252 0.000 0.902 114 R HN 0.193 nan 8.270 nan 0.000 0.449 115 L N 0.553 121.851 121.223 0.125 0.000 2.379 115 L HA 0.202 4.544 4.340 0.003 0.000 0.269 115 L C 1.137 178.080 176.870 0.123 0.000 1.084 115 L CA -0.174 54.734 54.840 0.113 0.000 0.802 115 L CB 1.655 43.834 42.059 0.200 0.000 1.175 115 L HN 0.157 nan 8.230 nan 0.000 0.448 116 T N -4.379 110.186 114.554 0.018 0.000 3.040 116 T HA 0.113 4.465 4.350 0.003 0.000 0.266 116 T C 0.093 174.774 174.700 -0.031 0.000 1.005 116 T CA -0.321 61.807 62.100 0.046 0.000 0.906 116 T CB 0.131 69.009 68.868 0.016 0.000 1.082 116 T HN 0.461 nan 8.240 nan 0.000 0.531 117 D N 0.802 121.112 120.400 -0.150 0.000 2.481 117 D HA 0.587 5.229 4.640 0.003 0.000 0.246 117 D C 1.097 177.226 176.300 -0.284 0.000 1.109 117 D CA -0.305 53.613 54.000 -0.136 0.000 0.845 117 D CB 2.035 42.812 40.800 -0.038 0.000 1.160 117 D HN 0.112 nan 8.370 nan 0.000 0.534 118 A N 3.632 126.309 122.820 -0.237 0.000 1.933 118 A HA -0.072 4.250 4.320 0.003 0.000 0.218 118 A C 2.018 179.629 177.584 0.044 0.000 1.175 118 A CA 1.904 53.850 52.037 -0.151 0.000 0.628 118 A CB -0.312 18.737 19.000 0.082 0.000 0.814 118 A HN 0.623 nan 8.150 nan 0.000 0.444 119 A N -0.632 122.216 122.820 0.046 0.000 1.898 119 A HA 0.048 4.370 4.320 0.003 0.000 0.216 119 A C 2.225 179.876 177.584 0.113 0.000 1.181 119 A CA 1.649 53.732 52.037 0.077 0.000 0.620 119 A CB -0.880 18.152 19.000 0.054 0.000 0.819 119 A HN 0.361 nan 8.150 nan 0.000 0.442 120 V N -0.846 119.142 119.914 0.123 0.000 2.295 120 V HA -0.276 3.846 4.120 0.003 0.000 0.246 120 V C 2.278 178.556 176.094 0.306 0.000 1.049 120 V CA 1.870 64.303 62.300 0.222 0.000 1.024 120 V CB -0.997 30.920 31.823 0.157 0.000 0.648 120 V HN 0.861 nan 8.190 nan 0.000 0.447 121 W N 1.341 122.672 121.300 0.053 0.000 2.317 121 W HA -0.286 4.376 4.660 0.002 0.000 0.318 121 W C 2.406 179.060 176.519 0.225 0.000 1.227 121 W CA 2.465 59.883 57.345 0.123 0.000 1.269 121 W CB -0.304 29.100 29.460 -0.094 0.000 1.155 121 W HN 0.410 nan 8.180 nan 0.000 0.484 122 E N 0.189 120.538 120.200 0.248 0.000 2.110 122 E HA -0.280 4.072 4.350 0.003 0.000 0.193 122 E C 2.484 179.079 176.600 -0.008 0.000 0.988 122 E CA 1.644 58.123 56.400 0.132 0.000 0.804 122 E CB -0.404 29.397 29.700 0.169 0.000 0.745 122 E HN 0.177 nan 8.360 nan 0.000 0.458 123 R N -0.733 119.770 120.500 0.005 0.000 2.073 123 R HA -0.143 4.199 4.340 0.003 0.000 0.234 123 R C 1.797 177.921 176.300 -0.294 0.000 1.134 123 R CA 1.720 57.737 56.100 -0.139 0.000 0.952 123 R CB -0.202 30.007 30.300 -0.151 0.000 0.850 123 R HN 0.216 nan 8.270 nan 0.000 0.433 124 F N -1.838 118.006 119.950 -0.176 0.000 2.473 124 F HA 0.055 4.583 4.527 0.003 0.000 0.294 124 F C 1.075 176.538 175.800 -0.561 0.000 1.103 124 F CA 0.560 58.367 58.000 -0.322 0.000 1.442 124 F CB 0.318 39.135 39.000 -0.305 0.000 1.097 124 F HN 0.021 nan 8.300 nan 0.000 0.547 125 Y N -0.991 119.069 120.300 -0.399 0.000 2.430 125 Y HA 0.342 4.893 4.550 0.002 0.000 0.248 125 Y C 1.778 177.476 175.900 -0.336 0.000 1.108 125 Y CA 0.143 57.918 58.100 -0.543 0.000 1.264 125 Y CB 0.462 38.109 38.460 -1.355 0.000 1.172 125 Y HN -0.023 nan 8.280 nan 0.000 0.520 126 G N 1.370 110.095 108.800 -0.126 0.000 2.198 126 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 126 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 126 G C 0.043 174.954 174.900 0.018 0.000 1.025 126 G CA 0.553 45.623 45.100 -0.051 0.000 0.769 126 G HN 0.507 nan 8.290 nan 0.000 0.507 127 S N -1.933 113.832 115.700 0.108 0.000 2.651 127 S HA 0.805 5.277 4.470 0.003 0.000 0.279 127 S C -0.146 174.671 174.600 0.362 0.000 1.148 127 S CA 0.078 58.403 58.200 0.208 0.000 0.837 127 S CB 1.694 65.016 63.200 0.203 0.000 1.138 127 S HN 0.860 nan 8.310 nan 0.000 0.478 128 S N 1.699 117.533 115.700 0.223 0.000 2.549 128 S HA 0.162 4.633 4.470 0.003 0.000 0.283 128 S C 0.192 174.853 174.600 0.101 0.000 1.320 128 S CA -0.318 57.989 58.200 0.178 0.000 1.058 128 S CB -0.321 62.918 63.200 0.066 0.000 0.882 128 S HN 0.702 nan 8.310 nan 0.000 0.498 129 H N 1.684 120.705 119.070 -0.081 0.000 2.964 129 H HA 0.110 4.668 4.556 0.003 0.000 0.328 129 H C 1.026 176.060 175.328 -0.490 0.000 1.030 129 H CA -0.008 55.708 56.048 -0.555 0.000 1.445 129 H CB 0.486 30.097 29.762 -0.253 0.000 1.449 129 H HN 0.757 nan 8.280 nan 0.000 0.581 130 A N 3.882 126.091 122.820 -1.019 0.000 2.178 130 A HA 0.292 4.614 4.320 0.003 0.000 0.211 130 A C 1.242 178.416 177.584 -0.683 0.000 1.157 130 A CA 0.893 52.472 52.037 -0.763 0.000 0.780 130 A CB -0.075 18.366 19.000 -0.932 0.000 0.828 130 A HN 1.117 nan 8.150 nan 0.000 0.476 131 G N -1.235 106.803 108.800 -1.271 0.000 2.447 131 G HA2 0.302 4.264 3.960 0.003 0.000 0.220 131 G HA3 0.302 4.264 3.960 0.003 0.000 0.220 131 G C -0.257 174.406 174.900 -0.395 0.000 1.261 131 G CA -0.053 44.625 45.100 -0.704 0.000 1.000 131 G HN 1.728 nan 8.290 nan 0.000 0.515 132 S N -1.331 114.364 115.700 -0.008 0.000 2.546 132 S HA 0.822 5.293 4.470 0.003 0.000 0.274 132 S C -1.372 173.406 174.600 0.298 0.000 1.121 132 S CA -0.648 57.617 58.200 0.108 0.000 0.887 132 S CB 2.198 65.474 63.200 0.126 0.000 1.094 132 S HN 1.209 nan 8.310 nan 0.000 0.474 133 W N 0.401 121.762 121.300 0.102 0.000 2.736 133 W HA 0.554 5.216 4.660 0.003 0.000 0.355 133 W C -2.855 173.692 176.519 0.047 0.000 1.102 133 W CA -2.610 54.732 57.345 -0.004 0.000 1.164 133 W CB -0.486 28.914 29.460 -0.101 0.000 1.422 133 W HN 0.433 nan 8.180 nan 0.000 0.572 134 P HA -0.154 nan 4.420 nan 0.000 0.258 134 P C -0.618 176.818 177.300 0.225 0.000 1.172 134 P CA 0.608 63.808 63.100 0.166 0.000 0.762 134 P CB -0.043 31.695 31.700 0.062 0.000 0.764 135 Y N 3.100 123.441 120.300 0.067 0.000 2.402 135 Y HA 0.327 4.879 4.550 0.003 0.000 0.333 135 Y C 1.496 177.419 175.900 0.039 0.000 1.076 135 Y CA 0.050 58.183 58.100 0.056 0.000 1.299 135 Y CB 0.376 38.855 38.460 0.032 0.000 1.197 135 Y HN 0.491 nan 8.280 nan 0.000 0.517 136 G N 6.831 115.503 108.800 -0.213 0.000 3.471 136 G HA2 0.239 4.201 3.960 0.003 0.000 0.254 136 G HA3 0.239 4.201 3.960 0.003 0.000 0.254 136 G C -0.771 174.010 174.900 -0.199 0.000 1.199 136 G CA -0.188 44.818 45.100 -0.156 0.000 1.683 136 G HN 0.430 nan 8.290 nan 0.000 0.625 137 L N 0.894 122.034 121.223 -0.138 0.000 2.445 137 L HA 0.490 4.832 4.340 0.003 0.000 0.252 137 L C -1.943 174.961 176.870 0.057 0.000 1.105 137 L CA -2.969 51.845 54.840 -0.043 0.000 0.943 137 L CB 1.840 43.895 42.059 -0.007 0.000 1.277 137 L HN -0.093 nan 8.230 nan 0.000 0.465 138 P HA -0.103 nan 4.420 nan 0.000 0.221 138 P C 0.599 177.967 177.300 0.112 0.000 1.145 138 P CA 1.096 64.247 63.100 0.086 0.000 0.795 138 P CB 0.529 32.291 31.700 0.103 0.000 0.775 139 E N -1.131 119.164 120.200 0.159 0.000 2.371 139 E HA 0.035 4.387 4.350 0.003 0.000 0.194 139 E C 0.558 177.261 176.600 0.171 0.000 1.012 139 E CA 0.074 56.620 56.400 0.244 0.000 0.860 139 E CB -0.427 29.498 29.700 0.375 0.000 0.811 139 E HN 0.255 nan 8.360 nan 0.000 0.502 140 L N 2.230 123.454 121.223 0.003 0.000 2.456 140 L HA 0.143 4.485 4.340 0.003 0.000 0.272 140 L C -2.023 174.679 176.870 -0.280 0.000 1.189 140 L CA -1.924 52.711 54.840 -0.341 0.000 0.846 140 L CB 0.050 41.995 42.059 -0.191 0.000 1.111 140 L HN -0.163 nan 8.230 nan 0.000 0.475 141 P HA -0.001 nan 4.420 nan 0.000 0.262 141 P C 0.741 177.970 177.300 -0.118 0.000 1.182 141 P CA 0.860 63.842 63.100 -0.197 0.000 0.761 141 P CB 0.658 32.238 31.700 -0.200 0.000 0.795 142 G N 2.859 111.626 108.800 -0.055 0.000 2.234 142 G HA2 -0.368 3.593 3.960 0.003 0.000 0.260 142 G HA3 -0.368 3.593 3.960 0.003 0.000 0.260 142 G C 1.168 176.062 174.900 -0.010 0.000 0.987 142 G CA 0.508 45.590 45.100 -0.029 0.000 0.625 142 G HN 0.667 nan 8.290 nan 0.000 0.532 143 A N 0.214 123.031 122.820 -0.006 0.000 1.897 143 A HA 0.255 4.577 4.320 0.003 0.000 0.215 143 A C 2.136 179.741 177.584 0.036 0.000 1.181 143 A CA 2.189 54.245 52.037 0.032 0.000 0.620 143 A CB -0.456 18.580 19.000 0.060 0.000 0.821 143 A HN 0.576 nan 8.150 nan 0.000 0.443 144 R N -0.133 120.387 120.500 0.034 0.000 2.091 144 R HA -0.188 4.154 4.340 0.003 0.000 0.238 144 R C 1.319 177.633 176.300 0.023 0.000 1.136 144 R CA 1.952 58.075 56.100 0.038 0.000 0.959 144 R CB -0.361 29.968 30.300 0.048 0.000 0.856 144 R HN 0.424 nan 8.270 nan 0.000 0.437 145 D N 0.354 120.764 120.400 0.016 0.000 2.182 145 D HA -0.172 4.470 4.640 0.003 0.000 0.201 145 D C 1.793 178.093 176.300 -0.000 0.000 0.986 145 D CA 1.225 55.229 54.000 0.006 0.000 0.847 145 D CB -0.129 40.673 40.800 0.003 0.000 0.942 145 D HN 0.459 nan 8.370 nan 0.000 0.467 146 Q N -0.439 119.364 119.800 0.005 0.000 2.311 146 Q HA 0.057 4.399 4.340 0.003 0.000 0.203 146 Q C 2.120 178.114 176.000 -0.011 0.000 0.954 146 Q CA 0.369 56.173 55.803 0.001 0.000 0.885 146 Q CB 0.254 29.004 28.738 0.020 0.000 0.963 146 Q HN 0.315 nan 8.270 nan 0.000 0.471 147 L N -0.144 121.076 121.223 -0.005 0.000 2.307 147 L HA 0.057 4.399 4.340 0.003 0.000 0.211 147 L C 0.644 177.489 176.870 -0.041 0.000 1.099 147 L CA 0.049 54.876 54.840 -0.021 0.000 0.816 147 L CB 0.115 42.172 42.059 -0.002 0.000 0.952 147 L HN -0.005 nan 8.230 nan 0.000 0.455 148 R N 1.147 121.631 120.500 -0.027 0.000 2.473 148 R HA 0.108 4.449 4.340 0.003 0.000 0.315 148 R C 1.092 177.356 176.300 -0.059 0.000 0.972 148 R CA 0.794 56.874 56.100 -0.033 0.000 1.047 148 R CB -0.146 30.145 30.300 -0.015 0.000 0.932 148 R HN 0.364 nan 8.270 nan 0.000 0.411 149 G N 2.438 111.188 108.800 -0.083 0.000 2.168 149 G HA2 -0.330 3.631 3.960 0.003 0.000 0.263 149 G HA3 -0.330 3.631 3.960 0.003 0.000 0.263 149 G C 0.472 175.295 174.900 -0.127 0.000 0.977 149 G CA 0.764 45.801 45.100 -0.104 0.000 0.659 149 G HN 0.641 nan 8.290 nan 0.000 0.533 150 T N -0.389 114.085 114.554 -0.133 0.000 2.855 150 T HA 0.435 4.787 4.350 0.003 0.000 0.314 150 T C 1.475 176.042 174.700 -0.222 0.000 1.077 150 T CA 0.253 62.252 62.100 -0.168 0.000 1.095 150 T CB 0.318 69.093 68.868 -0.154 0.000 0.987 150 T HN 0.195 nan 8.240 nan 0.000 0.546 151 R N 2.519 122.853 120.500 -0.277 0.000 2.472 151 R HA 0.269 4.611 4.340 0.003 0.000 0.279 151 R C -0.104 175.907 176.300 -0.482 0.000 0.953 151 R CA -0.056 55.844 56.100 -0.333 0.000 1.088 151 R CB 0.270 30.390 30.300 -0.300 0.000 1.197 151 R HN 0.415 nan 8.270 nan 0.000 0.536 152 R N 0.486 120.674 120.500 -0.521 0.000 2.533 152 R HA 0.520 4.862 4.340 0.003 0.000 0.288 152 R C -0.727 175.374 176.300 -0.331 0.000 1.039 152 R CA -0.520 55.111 56.100 -0.780 0.000 0.909 152 R CB 2.040 31.480 30.300 -1.433 0.000 1.195 152 R HN -0.047 nan 8.270 nan 0.000 0.438 153 I N 1.347 121.854 120.570 -0.106 0.000 2.534 153 I HA 0.447 4.619 4.170 0.003 0.000 0.288 153 I C -0.285 176.021 176.117 0.314 0.000 1.077 153 I CA -0.910 60.442 61.300 0.088 0.000 1.051 153 I CB 2.361 40.349 38.000 -0.020 0.000 1.234 153 I HN 0.589 nan 8.210 nan 0.000 0.425 154 A N 6.566 129.570 122.820 0.307 0.000 2.253 154 A HA 0.660 4.982 4.320 0.003 0.000 0.316 154 A C -0.321 177.297 177.584 0.057 0.000 1.327 154 A CA -0.478 51.702 52.037 0.238 0.000 0.917 154 A CB 0.506 19.671 19.000 0.274 0.000 1.162 154 A HN 0.455 nan 8.150 nan 0.000 0.535 155 V N 5.117 125.040 119.914 0.014 0.000 2.637 155 V HA 0.167 4.289 4.120 0.003 0.000 0.296 155 V C -1.954 174.019 176.094 -0.202 0.000 1.046 155 V CA -1.042 61.198 62.300 -0.101 0.000 1.066 155 V CB 0.853 32.661 31.823 -0.025 0.000 0.968 155 V HN 0.747 nan 8.190 nan 0.000 0.483 156 P HA 0.172 nan 4.420 nan 0.000 0.269 156 P C 0.447 177.637 177.300 -0.184 0.000 1.215 156 P CA 0.186 63.021 63.100 -0.442 0.000 0.780 156 P CB 0.446 31.797 31.700 -0.580 0.000 0.898 160 P HA -0.115 nan 4.420 nan 0.000 0.216 160 P C 1.378 178.711 177.300 0.055 0.000 1.150 160 P CA 2.750 65.829 63.100 -0.035 0.000 0.837 160 P CB -0.024 31.645 31.700 -0.052 0.000 0.786 161 T N -0.354 114.221 114.554 0.034 0.000 2.652 161 T HA -0.210 4.142 4.350 0.003 0.000 0.267 161 T C 1.902 176.660 174.700 0.097 0.000 1.039 161 T CA 1.939 64.072 62.100 0.055 0.000 1.153 161 T CB -1.059 67.804 68.868 -0.008 0.000 0.863 161 T HN 0.067 nan 8.240 nan 0.000 0.428 162 A N 1.361 124.235 122.820 0.090 0.000 1.877 162 A HA 0.152 4.473 4.320 0.003 0.000 0.216 162 A C 2.645 180.318 177.584 0.149 0.000 1.186 162 A CA 1.952 54.059 52.037 0.116 0.000 0.620 162 A CB -1.151 17.924 19.000 0.125 0.000 0.822 162 A HN 0.522 nan 8.150 nan 0.000 0.443 163 A N -0.456 122.448 122.820 0.140 0.000 1.898 163 A HA 0.029 4.351 4.320 0.003 0.000 0.216 163 A C 2.173 179.867 177.584 0.185 0.000 1.181 163 A CA 1.411 53.533 52.037 0.141 0.000 0.620 163 A CB -0.556 18.487 19.000 0.072 0.000 0.819 163 A HN 0.461 nan 8.150 nan 0.000 0.442 164 L N -0.681 120.659 121.223 0.196 0.000 2.056 164 L HA -0.134 4.207 4.340 0.003 0.000 0.207 164 L C 2.502 179.635 176.870 0.438 0.000 1.078 164 L CA 0.886 55.899 54.840 0.288 0.000 0.749 164 L CB -0.502 41.710 42.059 0.254 0.000 0.901 164 L HN 0.353 nan 8.230 nan 0.000 0.433 165 L N -0.410 121.038 121.223 0.374 0.000 2.083 165 L HA -0.184 4.158 4.340 0.003 0.000 0.209 165 L C 2.830 179.928 176.870 0.380 0.000 1.083 165 L CA 1.081 56.169 54.840 0.414 0.000 0.752 165 L CB -0.676 41.522 42.059 0.233 0.000 0.899 165 L HN 0.245 nan 8.230 nan 0.000 0.433 166 A N -0.394 122.610 122.820 0.306 0.000 1.930 166 A HA -0.077 4.244 4.320 0.003 0.000 0.217 166 A C 2.151 179.996 177.584 0.434 0.000 1.175 166 A CA 1.362 53.589 52.037 0.316 0.000 0.627 166 A CB -0.271 18.847 19.000 0.196 0.000 0.815 166 A HN 0.396 nan 8.150 nan 0.000 0.443 167 L N -1.873 119.562 121.223 0.353 0.000 2.537 167 L HA 0.127 4.468 4.340 0.003 0.000 0.224 167 L C 2.261 179.264 176.870 0.223 0.000 1.065 167 L CA 0.472 55.520 54.840 0.346 0.000 0.860 167 L CB -0.225 41.997 42.059 0.273 0.000 1.086 167 L HN 0.558 nan 8.230 nan 0.000 0.482 168 F N 1.489 121.522 119.950 0.138 0.000 2.171 168 F HA 0.013 4.542 4.527 0.003 0.000 0.300 168 F C -0.803 174.923 175.800 -0.123 0.000 1.090 168 F CA 0.634 58.645 58.000 0.018 0.000 1.293 168 F CB -2.387 36.631 39.000 0.030 0.000 1.013 168 F HN 0.009 nan 8.300 nan 0.000 0.486 169 P HA -0.099 nan 4.420 nan 0.000 0.217 169 P C 1.788 178.764 177.300 -0.541 0.000 1.150 169 P CA 2.504 65.008 63.100 -0.993 0.000 0.832 169 P CB -0.273 30.329 31.700 -1.829 0.000 0.787 170 A N -0.791 121.801 122.820 -0.380 0.000 1.898 170 A HA -0.155 4.167 4.320 0.003 0.000 0.216 170 A C 2.110 179.595 177.584 -0.165 0.000 1.181 170 A CA 1.346 53.240 52.037 -0.239 0.000 0.620 170 A CB -1.583 17.185 19.000 -0.387 0.000 0.819 170 A HN 0.140 nan 8.150 nan 0.000 0.442 171 L N -0.445 120.736 121.223 -0.071 0.000 2.109 171 L HA 0.083 4.424 4.340 0.003 0.000 0.207 171 L C 2.673 179.538 176.870 -0.009 0.000 1.086 171 L CA 1.864 56.695 54.840 -0.015 0.000 0.760 171 L CB -0.764 41.326 42.059 0.051 0.000 0.910 171 L HN 0.329 nan 8.230 nan 0.000 0.437 172 A N -0.479 122.347 122.820 0.011 0.000 1.940 172 A HA -0.107 4.215 4.320 0.003 0.000 0.219 172 A C 2.287 179.856 177.584 -0.026 0.000 1.176 172 A CA 1.624 53.674 52.037 0.022 0.000 0.631 172 A CB -0.990 18.065 19.000 0.091 0.000 0.814 172 A HN 0.506 nan 8.150 nan 0.000 0.446 173 A N -1.607 121.171 122.820 -0.070 0.000 2.238 173 A HA 0.259 4.581 4.320 0.003 0.000 0.208 173 A C 0.841 178.389 177.584 -0.061 0.000 1.177 173 A CA 1.142 53.135 52.037 -0.074 0.000 0.804 173 A CB -0.397 18.539 19.000 -0.107 0.000 0.823 173 A HN 0.559 nan 8.150 nan 0.000 0.482 174 D N -2.081 118.287 120.400 -0.054 0.000 2.772 174 D HA -0.151 4.491 4.640 0.003 0.000 0.233 174 D C 0.342 176.608 176.300 -0.057 0.000 1.143 174 D CA 0.924 54.898 54.000 -0.043 0.000 0.700 174 D CB -1.554 39.230 40.800 -0.027 0.000 1.076 174 D HN 0.468 nan 8.370 nan 0.000 0.430 175 L N -0.464 120.703 121.223 -0.093 0.000 2.640 175 L HA 0.287 4.629 4.340 0.003 0.000 0.230 175 L C 1.234 178.024 176.870 -0.133 0.000 1.123 175 L CA -0.012 54.761 54.840 -0.112 0.000 0.900 175 L CB -0.110 41.864 42.059 -0.143 0.000 1.146 175 L HN 0.275 nan 8.230 nan 0.000 0.484 176 I N -4.972 115.525 120.570 -0.121 0.000 2.934 176 I HA 0.474 4.645 4.170 0.003 0.000 0.306 176 I C -0.380 175.728 176.117 -0.016 0.000 1.110 176 I CA -1.002 60.253 61.300 -0.075 0.000 1.019 176 I CB 1.774 39.712 38.000 -0.103 0.000 1.227 176 I HN -0.224 nan 8.210 nan 0.000 0.434 177 E N 3.632 123.842 120.200 0.017 0.000 2.404 177 E HA 0.165 4.517 4.350 0.003 0.000 0.261 177 E C -1.886 174.737 176.600 0.038 0.000 1.074 177 E CA -1.450 54.965 56.400 0.026 0.000 0.917 177 E CB 0.690 30.410 29.700 0.035 0.000 0.965 177 E HN 0.493 nan 8.360 nan 0.000 0.433 178 P HA 0.048 nan 4.420 nan 0.000 0.249 178 P C -0.251 177.078 177.300 0.049 0.000 1.229 178 P CA 0.297 63.421 63.100 0.040 0.000 0.788 178 P CB 0.357 32.074 31.700 0.030 0.000 1.072 179 A N 1.225 124.076 122.820 0.051 0.000 2.316 179 A HA 0.470 4.791 4.320 0.003 0.000 0.311 179 A C 0.368 177.994 177.584 0.070 0.000 1.339 179 A CA -0.471 51.599 52.037 0.055 0.000 0.960 179 A CB -0.058 18.970 19.000 0.046 0.000 1.152 179 A HN 0.098 nan 8.150 nan 0.000 0.547 180 V N 0.790 120.751 119.914 0.078 0.000 2.769 180 V HA 0.899 5.020 4.120 0.003 0.000 0.312 180 V C -0.110 176.038 176.094 0.090 0.000 1.058 180 V CA -0.385 61.973 62.300 0.097 0.000 0.952 180 V CB 1.703 33.595 31.823 0.115 0.000 1.019 180 V HN 0.589 nan 8.190 nan 0.000 0.445 181 T N 3.037 117.646 114.554 0.092 0.000 2.824 181 T HA 0.705 5.057 4.350 0.003 0.000 0.282 181 T C -0.730 174.026 174.700 0.094 0.000 0.993 181 T CA -0.378 61.770 62.100 0.080 0.000 0.967 181 T CB 1.546 70.445 68.868 0.052 0.000 0.960 181 T HN 0.780 nan 8.240 nan 0.000 0.441 182 V N 3.576 123.563 119.914 0.121 0.000 2.525 182 V HA 0.532 4.654 4.120 0.003 0.000 0.299 182 V C -0.632 175.521 176.094 0.098 0.000 1.034 182 V CA -0.765 61.630 62.300 0.159 0.000 0.863 182 V CB 1.983 33.973 31.823 0.277 0.000 0.999 182 V HN 0.719 nan 8.190 nan 0.000 0.423 183 V N 4.002 123.941 119.914 0.041 0.000 2.407 183 V HA 0.827 4.949 4.120 0.003 0.000 0.291 183 V C 0.193 176.294 176.094 0.011 0.000 1.018 183 V CA -0.438 61.833 62.300 -0.049 0.000 0.842 183 V CB 1.616 33.406 31.823 -0.055 0.000 0.996 183 V HN 0.980 nan 8.190 nan 0.000 0.426 184 A N 4.890 127.705 122.820 -0.008 0.000 2.330 184 A HA 0.860 5.182 4.320 0.003 0.000 0.313 184 A C -0.406 177.274 177.584 0.161 0.000 1.124 184 A CA -0.621 51.511 52.037 0.157 0.000 0.774 184 A CB 1.640 20.881 19.000 0.402 0.000 1.198 184 A HN 1.221 nan 8.150 nan 0.000 0.465 185 V N 0.747 120.761 119.914 0.167 0.000 2.567 185 V HA 0.859 4.981 4.120 0.003 0.000 0.289 185 V C 0.156 176.381 176.094 0.218 0.000 1.049 185 V CA -0.206 62.190 62.300 0.159 0.000 0.969 185 V CB 1.234 33.110 31.823 0.089 0.000 0.995 185 V HN 0.992 nan 8.190 nan 0.000 0.471 186 S N 2.731 118.568 115.700 0.229 0.000 2.541 186 S HA 0.776 5.247 4.470 0.003 0.000 0.280 186 S C 0.198 174.859 174.600 0.102 0.000 1.112 186 S CA 0.056 58.359 58.200 0.172 0.000 0.925 186 S CB 1.408 64.757 63.200 0.247 0.000 1.067 186 S HN 1.647 nan 8.310 nan 0.000 0.479 187 G N 1.238 110.059 108.800 0.034 0.000 2.667 187 G HA2 0.324 4.286 3.960 0.003 0.000 0.250 187 G HA3 0.324 4.286 3.960 0.003 0.000 0.250 187 G C 1.127 176.028 174.900 0.002 0.000 1.212 187 G CA 0.233 45.333 45.100 0.001 0.000 0.874 187 G HN 0.994 nan 8.290 nan 0.000 0.561 188 T N -2.671 111.870 114.554 -0.022 0.000 3.088 188 T HA -0.058 4.294 4.350 0.003 0.000 0.259 188 T C 2.340 177.037 174.700 -0.006 0.000 1.122 188 T CA 1.133 63.226 62.100 -0.011 0.000 1.095 188 T CB -0.186 68.672 68.868 -0.017 0.000 0.930 188 T HN 0.622 nan 8.240 nan 0.000 0.508 189 S N 1.230 116.880 115.700 -0.084 0.000 2.442 189 S HA 0.077 4.548 4.470 0.003 0.000 0.236 189 S C 2.298 176.953 174.600 0.092 0.000 1.007 189 S CA 0.739 58.855 58.200 -0.140 0.000 0.965 189 S CB -1.195 61.744 63.200 -0.434 0.000 0.773 189 S HN 0.611 nan 8.310 nan 0.000 0.504 190 G N 1.097 109.940 108.800 0.072 0.000 2.471 190 G HA2 0.161 4.122 3.960 0.003 0.000 0.219 190 G HA3 0.161 4.122 3.960 0.003 0.000 0.219 190 G C 1.394 176.456 174.900 0.271 0.000 1.125 190 G CA 0.460 45.651 45.100 0.151 0.000 0.775 190 G HN 0.778 nan 8.290 nan 0.000 0.548 191 A N -0.378 122.530 122.820 0.147 0.000 2.238 191 A HA 0.532 4.854 4.320 0.003 0.000 0.208 191 A C 1.519 179.017 177.584 -0.143 0.000 1.177 191 A CA 1.303 53.339 52.037 -0.002 0.000 0.804 191 A CB -0.526 18.433 19.000 -0.069 0.000 0.823 191 A HN 1.731 nan 8.150 nan 0.000 0.482 192 G N -1.182 107.696 108.800 0.129 0.000 2.728 192 G HA2 -0.171 3.791 3.960 0.003 0.000 0.294 192 G HA3 -0.171 3.791 3.960 0.003 0.000 0.294 192 G C 0.190 175.126 174.900 0.060 0.000 1.342 192 G CA -0.016 45.163 45.100 0.131 0.000 0.866 192 G HN 0.447 nan 8.290 nan 0.000 0.534 193 R N 0.007 120.424 120.500 -0.138 0.000 2.472 193 R HA 0.536 4.877 4.340 0.003 0.000 0.279 193 R C 1.270 177.482 176.300 -0.147 0.000 0.953 193 R CA 0.688 56.609 56.100 -0.298 0.000 1.088 193 R CB -0.128 29.754 30.300 -0.696 0.000 1.197 193 R HN 1.146 nan 8.270 nan 0.000 0.536 194 A N 1.050 123.813 122.820 -0.095 0.000 2.404 194 A HA 0.500 4.821 4.320 0.003 0.000 0.273 194 A C 0.072 177.625 177.584 -0.051 0.000 1.144 194 A CA -0.195 51.802 52.037 -0.066 0.000 0.806 194 A CB 0.423 19.388 19.000 -0.058 0.000 1.080 194 A HN 0.368 nan 8.150 nan 0.000 0.509 195 A N 3.523 126.320 122.820 -0.038 0.000 2.444 195 A HA 0.546 4.867 4.320 0.003 0.000 0.273 195 A C 0.777 178.345 177.584 -0.027 0.000 1.136 195 A CA 0.611 52.633 52.037 -0.025 0.000 0.799 195 A CB -0.510 18.479 19.000 -0.019 0.000 1.081 195 A HN 1.617 nan 8.150 nan 0.000 0.509 196 T N -0.856 113.682 114.554 -0.028 0.000 2.906 196 T HA 0.478 4.830 4.350 0.003 0.000 0.295 196 T C 1.022 175.706 174.700 -0.026 0.000 1.075 196 T CA 0.107 62.189 62.100 -0.030 0.000 1.005 196 T CB 1.121 69.963 68.868 -0.042 0.000 1.136 196 T HN 0.373 nan 8.240 nan 0.000 0.498 197 T N 0.972 115.512 114.554 -0.024 0.000 2.699 197 T HA -0.119 4.232 4.350 0.003 0.000 0.268 197 T C 1.324 176.009 174.700 -0.025 0.000 1.036 197 T CA 1.655 63.742 62.100 -0.021 0.000 1.147 197 T CB -0.530 68.327 68.868 -0.018 0.000 0.862 197 T HN 0.697 nan 8.240 nan 0.000 0.446 198 D N 0.650 121.029 120.400 -0.035 0.000 2.310 198 D HA 0.040 4.681 4.640 0.003 0.000 0.212 198 D C 1.519 177.789 176.300 -0.050 0.000 0.965 198 D CA 0.572 54.546 54.000 -0.044 0.000 0.879 198 D CB -0.029 40.736 40.800 -0.059 0.000 0.921 198 D HN 0.368 nan 8.370 nan 0.000 0.510 199 L N -0.122 121.076 121.223 -0.043 0.000 2.693 199 L HA 0.206 4.548 4.340 0.003 0.000 0.235 199 L C 0.633 177.495 176.870 -0.013 0.000 1.127 199 L CA -0.232 54.588 54.840 -0.034 0.000 0.914 199 L CB 0.503 42.543 42.059 -0.033 0.000 1.193 199 L HN -0.142 nan 8.230 nan 0.000 0.502 200 L N 0.071 121.287 121.223 -0.013 0.000 2.485 200 L HA 0.038 4.380 4.340 0.003 0.000 0.275 200 L C 1.775 178.643 176.870 -0.005 0.000 1.207 200 L CA 0.200 55.037 54.840 -0.005 0.000 0.855 200 L CB 0.923 42.978 42.059 -0.008 0.000 1.114 200 L HN 0.126 nan 8.230 nan 0.000 0.485 201 G N 1.868 110.668 108.800 0.000 0.000 2.476 201 G HA2 -0.315 3.647 3.960 0.003 0.000 0.218 201 G HA3 -0.315 3.647 3.960 0.003 0.000 0.218 201 G C 1.536 176.433 174.900 -0.004 0.000 1.164 201 G CA 0.892 45.991 45.100 -0.001 0.000 0.768 201 G HN 0.844 nan 8.290 nan 0.000 0.560 202 A N 0.400 123.218 122.820 -0.004 0.000 1.972 202 A HA -0.021 4.301 4.320 0.003 0.000 0.219 202 A C 2.269 179.849 177.584 -0.006 0.000 1.169 202 A CA 1.987 54.021 52.037 -0.005 0.000 0.635 202 A CB -0.248 18.749 19.000 -0.005 0.000 0.810 202 A HN 0.323 nan 8.150 nan 0.000 0.446 203 E N -0.185 120.010 120.200 -0.008 0.000 2.047 203 E HA -0.125 4.227 4.350 0.003 0.000 0.191 203 E C 2.367 178.961 176.600 -0.011 0.000 0.987 203 E CA 1.789 58.183 56.400 -0.011 0.000 0.799 203 E CB -0.739 28.952 29.700 -0.015 0.000 0.752 203 E HN 0.654 nan 8.360 nan 0.000 0.449 204 V N -0.584 119.323 119.914 -0.012 0.000 2.535 204 V HA 0.058 4.180 4.120 0.003 0.000 0.246 204 V C 1.619 177.709 176.094 -0.007 0.000 1.045 204 V CA 0.287 62.580 62.300 -0.011 0.000 1.058 204 V CB -0.525 31.290 31.823 -0.015 0.000 0.689 204 V HN -0.021 nan 8.190 nan 0.000 0.461 205 I N 2.671 123.237 120.570 -0.007 0.000 2.752 205 I HA 0.375 4.546 4.170 0.003 0.000 0.289 205 I C 1.556 177.671 176.117 -0.004 0.000 1.197 205 I CA 1.504 62.800 61.300 -0.006 0.000 1.432 205 I CB 0.109 38.105 38.000 -0.006 0.000 1.359 205 I HN 0.569 nan 8.210 nan 0.000 0.571 206 G N 3.814 112.612 108.800 -0.003 0.000 2.153 206 G HA2 -0.258 3.704 3.960 0.003 0.000 0.252 206 G HA3 -0.258 3.704 3.960 0.003 0.000 0.252 206 G C 0.147 175.047 174.900 0.000 0.000 0.994 206 G CA 0.363 45.462 45.100 -0.001 0.000 0.698 206 G HN 0.730 nan 8.290 nan 0.000 0.521 207 S N -1.114 114.587 115.700 0.001 0.000 2.564 207 S HA 0.909 5.381 4.470 0.003 0.000 0.274 207 S C -0.289 174.316 174.600 0.009 0.000 1.124 207 S CA 0.631 58.833 58.200 0.003 0.000 0.869 207 S CB 1.798 64.999 63.200 0.001 0.000 1.105 207 S HN 1.886 nan 8.310 nan 0.000 0.472 208 A N 3.087 125.915 122.820 0.013 0.000 2.414 208 A HA 0.943 5.265 4.320 0.003 0.000 0.306 208 A C -0.835 176.766 177.584 0.028 0.000 1.054 208 A CA -0.924 51.127 52.037 0.024 0.000 0.724 208 A CB 1.247 20.260 19.000 0.022 0.000 1.267 208 A HN 0.968 nan 8.150 nan 0.000 0.418 209 R N 1.186 121.716 120.500 0.050 0.000 2.566 209 R HA 0.740 5.081 4.340 0.003 0.000 0.271 209 R C -0.507 175.860 176.300 0.111 0.000 1.071 209 R CA -0.362 55.774 56.100 0.060 0.000 0.915 209 R CB 1.501 31.831 30.300 0.050 0.000 1.228 209 R HN 1.100 nan 8.270 nan 0.000 0.449 210 A N 2.768 125.626 122.820 0.063 0.000 2.351 210 A HA 0.540 4.862 4.320 0.003 0.000 0.257 210 A C -0.870 176.788 177.584 0.123 0.000 1.087 210 A CA -0.297 51.756 52.037 0.027 0.000 0.798 210 A CB 0.115 19.073 19.000 -0.069 0.000 1.033 210 A HN 0.790 nan 8.150 nan 0.000 0.488 211 Y N -1.374 118.877 120.300 -0.081 0.000 2.625 211 Y HA 0.566 5.117 4.550 0.003 0.000 0.338 211 Y C -0.088 175.785 175.900 -0.046 0.000 1.123 211 Y CA -1.578 56.496 58.100 -0.044 0.000 1.046 211 Y CB 0.786 39.243 38.460 -0.005 0.000 1.299 211 Y HN 0.619 nan 8.280 nan 0.000 0.464 212 N N 1.151 119.882 118.700 0.052 0.000 2.705 212 N HA -0.225 4.517 4.740 0.003 0.000 0.255 212 N C -0.598 174.842 175.510 -0.116 0.000 1.008 212 N CA 1.337 54.380 53.050 -0.012 0.000 0.742 212 N CB -1.193 37.332 38.487 0.063 0.000 0.906 212 N HN 0.879 nan 8.380 nan 0.000 0.541 213 I N -4.457 116.046 120.570 -0.111 0.000 2.970 213 I HA 0.588 4.760 4.170 0.003 0.000 0.310 213 I C 1.286 177.362 176.117 -0.069 0.000 1.010 213 I CA -0.360 60.853 61.300 -0.144 0.000 1.228 213 I CB 1.065 38.988 38.000 -0.129 0.000 1.433 213 I HN 0.171 nan 8.210 nan 0.000 0.573 214 A N 2.641 125.422 122.820 -0.065 0.000 2.872 214 A HA 0.007 4.329 4.320 0.003 0.000 0.273 214 A C 1.391 178.992 177.584 0.028 0.000 1.442 214 A CA 1.144 53.170 52.037 -0.017 0.000 0.801 214 A CB -2.328 16.660 19.000 -0.019 0.000 1.031 214 A HN 2.700 nan 8.150 nan 0.000 0.582 215 G N -3.635 105.205 108.800 0.066 0.000 2.176 215 G HA2 -0.037 3.925 3.960 0.003 0.000 0.232 215 G HA3 -0.037 3.925 3.960 0.003 0.000 0.232 215 G C 1.610 176.650 174.900 0.234 0.000 0.986 215 G CA 1.253 46.451 45.100 0.163 0.000 0.643 215 G HN 2.197 nan 8.290 nan 0.000 0.522 216 V N -2.206 117.791 119.914 0.138 0.000 2.951 216 V HA 0.267 4.389 4.120 0.003 0.000 0.255 216 V C 1.311 177.504 176.094 0.166 0.000 1.088 216 V CA 1.191 63.563 62.300 0.121 0.000 1.109 216 V CB -0.368 31.465 31.823 0.017 0.000 0.724 216 V HN 0.514 nan 8.190 nan 0.000 0.471 217 H N 1.657 120.781 119.070 0.089 0.000 2.886 217 H HA 0.248 4.806 4.556 0.003 0.000 0.329 217 H C 1.210 176.596 175.328 0.096 0.000 1.044 217 H CA 0.542 56.637 56.048 0.077 0.000 1.456 217 H CB 0.953 30.762 29.762 0.078 0.000 1.464 217 H HN 0.343 nan 8.280 nan 0.000 0.573 218 R N 2.631 123.063 120.500 -0.114 0.000 2.285 218 R HA -0.091 4.251 4.340 0.003 0.000 0.213 218 R C 1.049 177.439 176.300 0.151 0.000 1.068 218 R CA 0.551 56.588 56.100 -0.105 0.000 1.004 218 R CB 0.127 30.198 30.300 -0.381 0.000 0.873 218 R HN 0.619 nan 8.270 nan 0.000 0.467 219 H N -0.507 118.783 119.070 0.367 0.000 2.547 219 H HA 0.060 4.617 4.556 0.003 0.000 0.272 219 H C 1.716 176.940 175.328 -0.173 0.000 0.989 219 H CA 0.747 56.859 56.048 0.108 0.000 1.214 219 H CB -0.102 29.699 29.762 0.065 0.000 1.389 219 H HN 0.065 nan 8.280 nan 0.000 0.577 220 T N 1.991 116.551 114.554 0.009 0.000 2.622 220 T HA -0.109 4.243 4.350 0.003 0.000 0.266 220 T C -0.472 174.117 174.700 -0.186 0.000 1.047 220 T CA 1.758 63.812 62.100 -0.077 0.000 1.159 220 T CB -0.992 67.930 68.868 0.091 0.000 0.863 220 T HN 0.418 nan 8.240 nan 0.000 0.422 221 P HA -0.028 nan 4.420 nan 0.000 0.223 221 P C 1.274 178.476 177.300 -0.163 0.000 1.151 221 P CA 1.065 63.972 63.100 -0.322 0.000 0.787 221 P CB 0.039 31.378 31.700 -0.602 0.000 0.788 222 E N 0.209 120.336 120.200 -0.122 0.000 2.072 222 E HA -0.096 4.256 4.350 0.003 0.000 0.190 222 E C 2.089 178.638 176.600 -0.086 0.000 0.982 222 E CA 0.603 56.963 56.400 -0.067 0.000 0.803 222 E CB -0.420 29.281 29.700 0.001 0.000 0.755 222 E HN 0.135 nan 8.360 nan 0.000 0.453 223 I N 1.158 121.664 120.570 -0.106 0.000 2.163 223 I HA -0.282 3.889 4.170 0.003 0.000 0.243 223 I C 2.629 178.717 176.117 -0.049 0.000 1.085 223 I CA 1.123 62.374 61.300 -0.082 0.000 1.347 223 I CB -0.425 37.493 38.000 -0.137 0.000 1.044 223 I HN 0.176 nan 8.210 nan 0.000 0.408 224 A N 0.150 122.937 122.820 -0.056 0.000 1.908 224 A HA -0.320 4.002 4.320 0.003 0.000 0.218 224 A C 2.340 179.900 177.584 -0.041 0.000 1.181 224 A CA 2.155 54.174 52.037 -0.030 0.000 0.627 224 A CB -0.827 18.158 19.000 -0.024 0.000 0.818 224 A HN 0.557 nan 8.150 nan 0.000 0.445 225 Q N -0.767 118.990 119.800 -0.072 0.000 2.084 225 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 225 Q C 2.055 177.983 176.000 -0.119 0.000 0.978 225 Q CA 1.728 57.473 55.803 -0.096 0.000 0.844 225 Q CB -0.543 28.117 28.738 -0.129 0.000 0.898 225 Q HN 0.570 nan 8.270 nan 0.000 0.426 226 G N 0.766 109.486 108.800 -0.133 0.000 2.422 226 G HA2 -0.187 3.775 3.960 0.003 0.000 0.218 226 G HA3 -0.187 3.775 3.960 0.003 0.000 0.218 226 G C 1.360 176.228 174.900 -0.053 0.000 1.140 226 G CA 0.589 45.614 45.100 -0.125 0.000 0.775 226 G HN 0.304 nan 8.290 nan 0.000 0.545 227 L N -0.439 120.778 121.223 -0.010 0.000 2.109 227 L HA 0.062 4.404 4.340 0.003 0.000 0.207 227 L C 3.053 179.927 176.870 0.007 0.000 1.086 227 L CA 0.545 55.402 54.840 0.029 0.000 0.760 227 L CB -0.294 41.796 42.059 0.051 0.000 0.910 227 L HN 0.120 nan 8.230 nan 0.000 0.437 228 R N 0.201 120.693 120.500 -0.013 0.000 2.193 228 R HA -0.107 4.235 4.340 0.003 0.000 0.229 228 R C 2.221 178.505 176.300 -0.027 0.000 1.110 228 R CA 1.067 57.158 56.100 -0.015 0.000 0.988 228 R CB -0.341 29.947 30.300 -0.019 0.000 0.871 228 R HN 0.326 nan 8.270 nan 0.000 0.458 229 A N 0.741 123.533 122.820 -0.047 0.000 2.119 229 A HA -0.049 4.273 4.320 0.003 0.000 0.217 229 A C 1.970 179.523 177.584 -0.051 0.000 1.153 229 A CA 1.143 53.143 52.037 -0.061 0.000 0.692 229 A CB 0.039 18.981 19.000 -0.098 0.000 0.799 229 A HN 0.248 nan 8.150 nan 0.000 0.458 230 V N -4.582 115.314 119.914 -0.030 0.000 3.528 230 V HA 0.373 4.495 4.120 0.003 0.000 0.294 230 V C 0.412 176.510 176.094 0.008 0.000 1.404 230 V CA 0.750 63.045 62.300 -0.008 0.000 1.065 230 V CB -0.280 31.563 31.823 0.034 0.000 0.904 230 V HN 0.292 nan 8.190 nan 0.000 0.435 231 T N -0.688 113.867 114.554 0.003 0.000 2.868 231 T HA 0.411 4.763 4.350 0.003 0.000 0.306 231 T C -0.460 174.240 174.700 0.001 0.000 1.224 231 T CA -0.089 62.014 62.100 0.004 0.000 1.012 231 T CB 2.139 71.014 68.868 0.011 0.000 1.221 231 T HN 0.219 nan 8.240 nan 0.000 0.499 232 D N 1.432 121.832 120.400 0.000 0.000 2.350 232 D HA 0.122 4.764 4.640 0.003 0.000 0.213 232 D C 0.788 177.090 176.300 0.004 0.000 1.031 232 D CA 0.237 54.238 54.000 0.001 0.000 0.861 232 D CB 0.381 41.181 40.800 -0.000 0.000 0.926 232 D HN 0.355 nan 8.370 nan 0.000 0.520 233 R N 1.302 121.806 120.500 0.006 0.000 2.615 233 R HA 0.143 4.485 4.340 0.003 0.000 0.270 233 R C -0.185 176.122 176.300 0.012 0.000 1.081 233 R CA -0.404 55.702 56.100 0.009 0.000 1.154 233 R CB 0.595 30.901 30.300 0.010 0.000 1.063 233 R HN -0.102 nan 8.270 nan 0.000 0.519 234 D N 1.465 121.874 120.400 0.015 0.000 2.339 234 D HA 0.100 4.741 4.640 0.003 0.000 0.256 234 D C -0.327 175.987 176.300 0.023 0.000 1.214 234 D CA 0.061 54.072 54.000 0.018 0.000 0.877 234 D CB 1.104 41.915 40.800 0.019 0.000 1.111 234 D HN 0.037 nan 8.370 nan 0.000 0.478 235 V N 2.354 122.282 119.914 0.024 0.000 2.509 235 V HA 0.401 4.523 4.120 0.003 0.000 0.284 235 V C 0.463 176.578 176.094 0.036 0.000 1.047 235 V CA -0.388 61.930 62.300 0.031 0.000 0.952 235 V CB 1.562 33.401 31.823 0.027 0.000 0.988 235 V HN 0.674 nan 8.190 nan 0.000 0.469 236 S N 3.629 119.355 115.700 0.043 0.000 2.548 236 S HA 0.849 5.320 4.470 0.003 0.000 0.286 236 S C -1.144 173.491 174.600 0.057 0.000 1.098 236 S CA -0.756 57.474 58.200 0.049 0.000 0.930 236 S CB 2.021 65.250 63.200 0.048 0.000 1.070 236 S HN 0.399 nan 8.310 nan 0.000 0.480 237 V N 1.913 121.866 119.914 0.065 0.000 2.482 237 V HA 0.627 4.748 4.120 0.003 0.000 0.295 237 V C -0.162 175.991 176.094 0.099 0.000 1.026 237 V CA -0.621 61.726 62.300 0.078 0.000 0.856 237 V CB 1.562 33.421 31.823 0.060 0.000 1.001 237 V HN 1.001 nan 8.190 nan 0.000 0.424 238 S N 5.683 121.442 115.700 0.099 0.000 2.420 238 S HA 0.649 5.121 4.470 0.003 0.000 0.313 238 S C -1.080 173.600 174.600 0.133 0.000 1.079 238 S CA -0.360 57.894 58.200 0.090 0.000 1.104 238 S CB 0.106 63.336 63.200 0.050 0.000 0.969 238 S HN 0.582 nan 8.310 nan 0.000 0.471 239 F N 4.603 124.521 119.950 -0.053 0.000 2.477 239 F HA 0.607 5.135 4.527 0.002 0.000 0.335 239 F C -0.593 175.101 175.800 -0.177 0.000 1.130 239 F CA -0.449 57.483 58.000 -0.114 0.000 0.948 239 F CB 1.818 40.743 39.000 -0.124 0.000 1.154 239 F HN 0.411 nan 8.300 nan 0.000 0.439 240 T N 8.178 122.231 114.554 -0.835 0.000 2.864 240 T HA 0.417 4.769 4.350 0.003 0.000 0.299 240 T C -2.931 171.101 174.700 -1.113 0.000 1.011 240 T CA -1.275 60.305 62.100 -0.867 0.000 0.975 240 T CB 1.626 70.251 68.868 -0.405 0.000 0.962 240 T HN 0.336 nan 8.240 nan 0.000 0.448 241 P HA 0.565 nan 4.420 nan 0.000 0.292 241 P C -1.120 175.880 177.300 -0.501 0.000 1.283 241 P CA -0.667 61.787 63.100 -1.078 0.000 0.835 241 P CB 1.385 32.156 31.700 -1.549 0.000 1.017 242 V N 4.196 124.058 119.914 -0.087 0.000 2.525 242 V HA 0.277 4.399 4.120 0.003 0.000 0.299 242 V C 0.303 176.537 176.094 0.232 0.000 1.034 242 V CA -0.682 61.669 62.300 0.086 0.000 0.863 242 V CB 1.659 33.492 31.823 0.016 0.000 0.999 242 V HN 0.407 nan 8.190 nan 0.000 0.423 243 L N 6.372 127.761 121.223 0.278 0.000 2.331 243 L HA 0.598 4.939 4.340 0.003 0.000 0.278 243 L C -0.085 176.840 176.870 0.092 0.000 1.106 243 L CA -0.030 54.913 54.840 0.172 0.000 0.824 243 L CB 0.914 43.005 42.059 0.053 0.000 1.142 243 L HN 0.668 nan 8.230 nan 0.000 0.443 244 I N 1.056 121.669 120.570 0.071 0.000 3.002 244 I HA 0.533 4.705 4.170 0.003 0.000 0.310 244 I C -2.402 173.727 176.117 0.020 0.000 1.087 244 I CA -2.544 58.781 61.300 0.041 0.000 1.017 244 I CB 2.137 40.162 38.000 0.041 0.000 1.226 244 I HN 0.271 nan 8.210 nan 0.000 0.443 245 P HA 0.308 nan 4.420 nan 0.000 0.230 245 P C -0.726 176.569 177.300 -0.010 0.000 1.791 245 P CA 0.177 63.275 63.100 -0.002 0.000 1.020 245 P CB -0.232 31.467 31.700 -0.003 0.000 1.977 246 A N 0.292 123.104 122.820 -0.014 0.000 2.498 246 A HA 0.565 4.887 4.320 0.003 0.000 0.298 246 A C 1.146 178.703 177.584 -0.046 0.000 1.075 246 A CA -0.360 51.661 52.037 -0.027 0.000 0.714 246 A CB 1.063 20.050 19.000 -0.021 0.000 1.299 246 A HN 0.038 nan 8.150 nan 0.000 0.407 247 S N 0.097 115.754 115.700 -0.071 0.000 2.395 247 S HA 0.085 4.557 4.470 0.003 0.000 0.225 247 S C 0.912 175.433 174.600 -0.132 0.000 1.027 247 S CA 0.917 59.047 58.200 -0.116 0.000 0.965 247 S CB -0.054 63.060 63.200 -0.143 0.000 0.812 247 S HN 0.665 nan 8.310 nan 0.000 0.482 248 R N -0.633 119.805 120.500 -0.104 0.000 2.867 248 R HA 0.617 4.959 4.340 0.003 0.000 0.268 248 R C -0.640 175.621 176.300 -0.066 0.000 1.014 248 R CA -0.293 55.748 56.100 -0.099 0.000 0.946 248 R CB 1.992 32.225 30.300 -0.111 0.000 1.208 248 R HN 0.291 nan 8.270 nan 0.000 0.477 249 G N 1.255 110.018 108.800 -0.063 0.000 2.742 249 G HA2 0.013 3.975 3.960 0.003 0.000 0.686 249 G HA3 0.013 3.975 3.960 0.003 0.000 0.686 249 G C -1.216 173.670 174.900 -0.023 0.000 1.220 249 G CA -1.043 44.029 45.100 -0.046 0.000 0.783 249 G HN 0.414 nan 8.290 nan 0.000 0.646 250 I N 1.224 121.786 120.570 -0.014 0.000 2.498 250 I HA 0.532 4.704 4.170 0.003 0.000 0.290 250 I C -0.441 175.709 176.117 0.056 0.000 1.032 250 I CA -0.960 60.361 61.300 0.035 0.000 1.073 250 I CB 1.993 40.001 38.000 0.014 0.000 1.251 250 I HN 0.497 nan 8.210 nan 0.000 0.426 251 L N 6.719 127.993 121.223 0.085 0.000 2.318 251 L HA 0.703 5.045 4.340 0.003 0.000 0.277 251 L C -0.146 176.788 176.870 0.107 0.000 1.008 251 L CA -0.103 54.782 54.840 0.075 0.000 0.846 251 L CB 1.196 43.286 42.059 0.051 0.000 1.220 251 L HN 0.675 nan 8.230 nan 0.000 0.423 252 A N 3.268 126.156 122.820 0.114 0.000 2.260 252 A HA 0.684 5.006 4.320 0.003 0.000 0.308 252 A C -0.093 177.539 177.584 0.080 0.000 1.254 252 A CA -0.330 51.787 52.037 0.134 0.000 0.874 252 A CB 0.266 19.366 19.000 0.167 0.000 1.153 252 A HN 0.637 nan 8.150 nan 0.000 0.527 253 T N 2.485 117.076 114.554 0.062 0.000 2.749 253 T HA 0.444 4.795 4.350 0.003 0.000 0.287 253 T C -0.547 174.170 174.700 0.029 0.000 0.970 253 T CA -0.051 62.060 62.100 0.019 0.000 0.980 253 T CB 0.077 68.946 68.868 0.002 0.000 0.924 253 T HN 0.661 nan 8.240 nan 0.000 0.456 254 C N 3.606 122.909 119.300 0.006 0.000 2.396 254 C HA 0.869 5.331 4.460 0.003 0.000 0.321 254 C C 0.645 175.634 174.990 -0.002 0.000 1.233 254 C CA -0.960 58.083 59.018 0.042 0.000 1.440 254 C CB 0.629 28.424 27.740 0.091 0.000 2.110 254 C HN 1.026 nan 8.230 nan 0.000 0.473 255 T N -0.021 114.563 114.554 0.050 0.000 2.906 255 T HA 0.938 5.289 4.350 0.003 0.000 0.295 255 T C -0.773 174.010 174.700 0.139 0.000 1.075 255 T CA -0.443 61.692 62.100 0.057 0.000 1.005 255 T CB 2.067 70.948 68.868 0.022 0.000 1.136 255 T HN 1.538 nan 8.240 nan 0.000 0.498 256 A N 1.441 124.373 122.820 0.188 0.000 2.605 256 A HA 0.740 5.062 4.320 0.003 0.000 0.294 256 A C -0.842 176.837 177.584 0.158 0.000 1.062 256 A CA -1.122 51.016 52.037 0.170 0.000 0.682 256 A CB 1.239 20.355 19.000 0.195 0.000 1.278 256 A HN 0.764 nan 8.150 nan 0.000 0.410 257 R N 0.569 121.131 120.500 0.103 0.000 2.623 257 R HA 0.527 4.869 4.340 0.003 0.000 0.271 257 R C -0.116 176.233 176.300 0.083 0.000 1.043 257 R CA 0.370 56.520 56.100 0.084 0.000 1.083 257 R CB 0.592 30.925 30.300 0.055 0.000 0.974 257 R HN 0.803 nan 8.270 nan 0.000 0.436 258 T N 0.754 115.356 114.554 0.080 0.000 2.894 258 T HA 0.453 4.805 4.350 0.003 0.000 0.309 258 T C -0.071 174.655 174.700 0.043 0.000 1.208 258 T CA -0.684 61.448 62.100 0.053 0.000 1.016 258 T CB 1.152 70.061 68.868 0.069 0.000 1.192 258 T HN 0.635 nan 8.240 nan 0.000 0.491 259 R N 1.265 121.778 120.500 0.022 0.000 2.600 259 R HA 0.342 4.684 4.340 0.003 0.000 0.392 259 R C -0.124 176.184 176.300 0.012 0.000 1.032 259 R CA -0.272 55.839 56.100 0.020 0.000 1.139 259 R CB 0.905 31.213 30.300 0.014 0.000 1.400 259 R HN 0.396 nan 8.270 nan 0.000 0.566 260 S N 2.122 117.826 115.700 0.006 0.000 2.562 260 S HA 0.325 4.797 4.470 0.003 0.000 0.275 260 S C -2.322 172.286 174.600 0.014 0.000 1.281 260 S CA -1.166 57.032 58.200 -0.003 0.000 1.045 260 S CB 1.293 64.473 63.200 -0.033 0.000 0.962 260 S HN -0.052 nan 8.310 nan 0.000 0.503 261 P HA 0.051 nan 4.420 nan 0.000 0.266 261 P C 0.945 178.264 177.300 0.031 0.000 1.195 261 P CA -0.399 62.714 63.100 0.020 0.000 0.768 261 P CB 0.387 32.094 31.700 0.012 0.000 0.838 262 L N 3.550 124.800 121.223 0.046 0.000 2.043 262 L HA -0.226 4.116 4.340 0.003 0.000 0.212 262 L C 2.260 179.160 176.870 0.050 0.000 1.075 262 L CA 2.285 57.163 54.840 0.063 0.000 0.752 262 L CB -1.401 40.690 42.059 0.053 0.000 0.891 262 L HN 0.359 nan 8.230 nan 0.000 0.432 263 S N -1.382 114.337 115.700 0.031 0.000 2.383 263 S HA -0.245 4.227 4.470 0.003 0.000 0.229 263 S C 1.932 176.546 174.600 0.024 0.000 1.030 263 S CA 1.618 59.832 58.200 0.024 0.000 1.002 263 S CB -0.203 63.005 63.200 0.013 0.000 0.829 263 S HN 0.714 nan 8.310 nan 0.000 0.467 264 Q N 0.012 119.823 119.800 0.017 0.000 2.123 264 Q HA 0.019 4.361 4.340 0.003 0.000 0.199 264 Q C 2.267 178.276 176.000 0.016 0.000 0.966 264 Q CA 1.296 57.102 55.803 0.006 0.000 0.845 264 Q CB -0.239 28.494 28.738 -0.009 0.000 0.907 264 Q HN 0.500 nan 8.270 nan 0.000 0.439 265 L N 0.278 121.519 121.223 0.030 0.000 2.017 265 L HA -0.209 4.132 4.340 0.003 0.000 0.208 265 L C 2.496 179.487 176.870 0.202 0.000 1.073 265 L CA 1.364 56.246 54.840 0.070 0.000 0.745 265 L CB -0.348 41.739 42.059 0.047 0.000 0.894 265 L HN 0.130 nan 8.230 nan 0.000 0.432 266 R N -0.223 120.360 120.500 0.137 0.000 2.105 266 R HA -0.160 4.182 4.340 0.003 0.000 0.239 266 R C 2.381 178.762 176.300 0.135 0.000 1.135 266 R CA 1.310 57.492 56.100 0.136 0.000 0.967 266 R CB -0.560 29.778 30.300 0.063 0.000 0.861 266 R HN 0.390 nan 8.270 nan 0.000 0.442 267 A N 1.246 124.109 122.820 0.073 0.000 1.933 267 A HA -0.089 4.233 4.320 0.003 0.000 0.218 267 A C 2.364 179.951 177.584 0.006 0.000 1.175 267 A CA 1.582 53.636 52.037 0.028 0.000 0.628 267 A CB -0.490 18.511 19.000 0.001 0.000 0.814 267 A HN 0.392 nan 8.150 nan 0.000 0.444 268 A N -1.458 121.362 122.820 -0.000 0.000 1.933 268 A HA -0.065 4.257 4.320 0.003 0.000 0.218 268 A C 2.056 179.466 177.584 -0.289 0.000 1.175 268 A CA 1.472 53.426 52.037 -0.140 0.000 0.628 268 A CB -0.733 18.152 19.000 -0.190 0.000 0.814 268 A HN 0.605 nan 8.150 nan 0.000 0.444 269 Y N 0.062 120.291 120.300 -0.119 0.000 2.263 269 Y HA -0.108 4.444 4.550 0.003 0.000 0.292 269 Y C 2.600 178.470 175.900 -0.050 0.000 1.130 269 Y CA 1.242 59.271 58.100 -0.119 0.000 1.179 269 Y CB 0.042 38.526 38.460 0.040 0.000 0.998 269 Y HN 0.255 nan 8.280 nan 0.000 0.532 270 E N 0.636 120.905 120.200 0.115 0.000 2.051 270 E HA -0.239 4.112 4.350 0.003 0.000 0.192 270 E C 2.070 178.735 176.600 0.109 0.000 0.991 270 E CA 1.099 57.561 56.400 0.104 0.000 0.799 270 E CB -0.324 29.402 29.700 0.044 0.000 0.748 270 E HN 0.414 nan 8.360 nan 0.000 0.449 271 K N 0.593 121.001 120.400 0.013 0.000 2.032 271 K HA -0.146 4.176 4.320 0.003 0.000 0.209 271 K C 2.049 178.680 176.600 0.051 0.000 1.048 271 K CA 1.465 57.776 56.287 0.041 0.000 0.927 271 K CB -0.078 32.397 32.500 -0.043 0.000 0.712 271 K HN 0.068 nan 8.250 nan 0.000 0.441 272 A N -0.280 122.414 122.820 -0.210 0.000 1.929 272 A HA -0.095 4.227 4.320 0.003 0.000 0.216 272 A C 1.166 178.612 177.584 -0.229 0.000 1.176 272 A CA 1.088 52.881 52.037 -0.406 0.000 0.628 272 A CB -0.274 18.047 19.000 -1.132 0.000 0.816 272 A HN 0.445 nan 8.150 nan 0.000 0.444 273 Y N -0.960 119.376 120.300 0.061 0.000 2.500 273 Y HA 0.090 4.642 4.550 0.003 0.000 0.246 273 Y C 1.955 177.867 175.900 0.021 0.000 1.146 273 Y CA -0.447 57.683 58.100 0.050 0.000 1.230 273 Y CB -0.585 37.921 38.460 0.077 0.000 1.214 273 Y HN 0.679 nan 8.280 nan 0.000 0.526 274 H N -0.870 118.287 119.070 0.145 0.000 2.422 274 H HA 0.049 4.607 4.556 0.003 0.000 0.298 274 H C 1.277 176.651 175.328 0.077 0.000 1.098 274 H CA 1.566 57.666 56.048 0.088 0.000 1.315 274 H CB -0.042 29.748 29.762 0.047 0.000 1.382 274 H HN 0.202 nan 8.280 nan 0.000 0.523 275 A N 1.001 123.464 122.820 -0.594 0.000 2.465 275 A HA 0.129 4.450 4.320 0.003 0.000 0.255 275 A C 0.174 177.682 177.584 -0.127 0.000 1.274 275 A CA -0.410 51.416 52.037 -0.352 0.000 0.920 275 A CB 0.316 19.041 19.000 -0.458 0.000 1.033 275 A HN 0.203 nan 8.150 nan 0.000 0.516 276 E N 1.164 121.348 120.200 -0.026 0.000 2.046 276 E HA 0.193 4.545 4.350 0.003 0.000 0.279 276 E C -1.876 174.717 176.600 -0.011 0.000 0.989 276 E CA -2.017 54.412 56.400 0.048 0.000 0.798 276 E CB 1.315 31.138 29.700 0.205 0.000 1.086 276 E HN 0.242 nan 8.360 nan 0.000 0.399 277 P HA -0.088 nan 4.420 nan 0.000 0.222 277 P C 0.832 177.939 177.300 -0.322 0.000 1.147 277 P CA 0.909 63.839 63.100 -0.284 0.000 0.790 277 P CB 0.131 31.536 31.700 -0.492 0.000 0.780 278 F N -0.419 119.565 119.950 0.056 0.000 2.743 278 F HA 0.124 4.653 4.527 0.003 0.000 0.297 278 F C 1.319 177.151 175.800 0.053 0.000 1.131 278 F CA 0.083 58.114 58.000 0.052 0.000 1.426 278 F CB -0.173 38.849 39.000 0.037 0.000 1.116 278 F HN -0.207 nan 8.300 nan 0.000 0.583 279 I N 0.286 120.940 120.570 0.139 0.000 2.312 279 I HA 0.117 4.289 4.170 0.003 0.000 0.290 279 I C -0.942 175.223 176.117 0.081 0.000 1.008 279 I CA -1.141 60.158 61.300 -0.002 0.000 1.226 279 I CB 0.096 37.854 38.000 -0.404 0.000 1.371 279 I HN -0.030 nan 8.210 nan 0.000 0.468 280 Y N 7.061 127.353 120.300 -0.013 0.000 2.334 280 Y HA 0.528 5.080 4.550 0.003 0.000 0.336 280 Y C -0.706 175.152 175.900 -0.070 0.000 0.960 280 Y CA -0.668 57.395 58.100 -0.063 0.000 1.164 280 Y CB 1.314 39.655 38.460 -0.198 0.000 1.155 280 Y HN 0.425 nan 8.280 nan 0.000 0.478 281 L N 7.113 128.091 121.223 -0.409 0.000 2.281 281 L HA 0.268 4.610 4.340 0.003 0.000 0.285 281 L C -0.193 176.334 176.870 -0.570 0.000 1.074 281 L CA -0.662 53.996 54.840 -0.305 0.000 0.817 281 L CB 0.602 42.592 42.059 -0.115 0.000 1.168 281 L HN 0.587 nan 8.230 nan 0.000 0.434 282 M N 3.854 123.274 119.600 -0.300 0.000 2.248 282 M HA 0.177 4.658 4.480 0.003 0.000 0.345 282 M C -1.955 174.235 176.300 -0.184 0.000 1.243 282 M CA -1.809 53.370 55.300 -0.202 0.000 1.090 282 M CB -0.688 31.893 32.600 -0.031 0.000 1.683 282 M HN 0.216 nan 8.290 nan 0.000 0.450 283 P HA -0.015 nan 4.420 nan 0.000 0.269 283 P C -0.202 177.074 177.300 -0.039 0.000 1.211 283 P CA -0.004 63.056 63.100 -0.066 0.000 0.781 283 P CB 0.349 32.044 31.700 -0.008 0.000 0.877 284 E N 1.061 121.243 120.200 -0.031 0.000 2.465 284 E HA 0.156 4.508 4.350 0.003 0.000 0.260 284 E C 1.504 178.098 176.600 -0.011 0.000 0.980 284 E CA 1.447 57.834 56.400 -0.021 0.000 0.927 284 E CB -0.316 29.374 29.700 -0.016 0.000 0.934 284 E HN 0.781 nan 8.360 nan 0.000 0.459 285 G N 3.205 111.998 108.800 -0.011 0.000 2.176 285 G HA2 -0.285 3.677 3.960 0.003 0.000 0.253 285 G HA3 -0.285 3.677 3.960 0.003 0.000 0.253 285 G C 0.227 175.128 174.900 0.002 0.000 0.979 285 G CA 0.173 45.270 45.100 -0.004 0.000 0.641 285 G HN 0.465 nan 8.290 nan 0.000 0.530 286 Q N -0.656 119.146 119.800 0.003 0.000 2.345 286 Q HA 0.824 5.165 4.340 0.003 0.000 0.268 286 Q C -0.277 175.733 176.000 0.016 0.000 1.054 286 Q CA -0.698 55.117 55.803 0.019 0.000 0.835 286 Q CB 2.187 30.949 28.738 0.040 0.000 1.339 286 Q HN 0.320 nan 8.270 nan 0.000 0.447 287 L N 1.630 122.871 121.223 0.030 0.000 2.371 287 L HA 0.606 4.947 4.340 0.003 0.000 0.262 287 L C -2.375 174.536 176.870 0.068 0.000 1.006 287 L CA -2.309 52.549 54.840 0.030 0.000 0.818 287 L CB 2.034 44.100 42.059 0.011 0.000 1.354 287 L HN 0.403 nan 8.230 nan 0.000 0.415 288 P HA 0.262 nan 4.420 nan 0.000 0.272 288 P C -1.534 175.817 177.300 0.086 0.000 1.223 288 P CA -0.432 62.748 63.100 0.135 0.000 0.784 288 P CB 0.502 32.281 31.700 0.131 0.000 0.923 289 R N -0.906 119.645 120.500 0.085 0.000 2.621 289 R HA 0.429 4.771 4.340 0.003 0.000 0.284 289 R C 0.615 176.911 176.300 -0.006 0.000 0.998 289 R CA -0.711 55.409 56.100 0.034 0.000 0.895 289 R CB 0.583 30.901 30.300 0.031 0.000 1.195 289 R HN 0.424 nan 8.270 nan 0.000 0.450 290 T N -0.597 113.948 114.554 -0.016 0.000 2.833 290 T HA -0.107 4.245 4.350 0.003 0.000 0.269 290 T C 1.994 176.655 174.700 -0.064 0.000 1.054 290 T CA 1.325 63.398 62.100 -0.045 0.000 1.135 290 T CB -0.477 68.374 68.868 -0.029 0.000 0.869 290 T HN 0.774 nan 8.240 nan 0.000 0.466 291 G N 1.353 110.128 108.800 -0.042 0.000 2.475 291 G HA2 -0.011 3.950 3.960 0.003 0.000 0.220 291 G HA3 -0.011 3.950 3.960 0.003 0.000 0.220 291 G C 1.782 176.646 174.900 -0.060 0.000 1.125 291 G CA 0.738 45.812 45.100 -0.044 0.000 0.755 291 G HN 0.786 nan 8.290 nan 0.000 0.565 292 A N 0.043 122.822 122.820 -0.070 0.000 2.119 292 A HA 0.286 4.607 4.320 0.003 0.000 0.216 292 A C 2.284 179.747 177.584 -0.202 0.000 1.152 292 A CA 1.709 53.696 52.037 -0.083 0.000 0.708 292 A CB -0.126 18.878 19.000 0.006 0.000 0.805 292 A HN 0.902 nan 8.150 nan 0.000 0.460 293 V N -3.566 116.196 119.914 -0.254 0.000 3.605 293 V HA 0.324 4.446 4.120 0.003 0.000 0.284 293 V C 0.353 176.355 176.094 -0.153 0.000 1.386 293 V CA -0.795 61.336 62.300 -0.282 0.000 1.053 293 V CB -0.619 30.985 31.823 -0.365 0.000 0.857 293 V HN 0.185 nan 8.190 nan 0.000 0.436 294 I N 3.236 123.735 120.570 -0.117 0.000 2.752 294 I HA 0.364 4.536 4.170 0.003 0.000 0.289 294 I C 1.678 177.748 176.117 -0.079 0.000 1.197 294 I CA 1.765 63.010 61.300 -0.091 0.000 1.432 294 I CB -0.439 37.514 38.000 -0.078 0.000 1.359 294 I HN 0.580 nan 8.210 nan 0.000 0.571 295 G N 4.562 113.316 108.800 -0.077 0.000 2.179 295 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 295 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 295 G C 0.310 175.179 174.900 -0.052 0.000 0.977 295 G CA 0.494 45.556 45.100 -0.062 0.000 0.641 295 G HN 0.962 nan 8.290 nan 0.000 0.533 296 S N -1.299 114.365 115.700 -0.060 0.000 2.648 296 S HA 0.660 5.132 4.470 0.003 0.000 0.305 296 S C 0.357 174.920 174.600 -0.061 0.000 1.094 296 S CA 0.059 58.236 58.200 -0.038 0.000 0.983 296 S CB 1.926 65.110 63.200 -0.027 0.000 1.101 296 S HN 0.248 nan 8.310 nan 0.000 0.514 297 N N 0.312 118.982 118.700 -0.051 0.000 2.313 297 N HA 0.346 5.088 4.740 0.003 0.000 0.207 297 N C 0.044 175.500 175.510 -0.089 0.000 1.141 297 N CA 0.009 52.946 53.050 -0.189 0.000 0.830 297 N CB 0.013 38.200 38.487 -0.500 0.000 1.008 297 N HN 0.800 nan 8.380 nan 0.000 0.481 298 A N -0.144 122.705 122.820 0.048 0.000 2.302 298 A HA 0.762 5.084 4.320 0.003 0.000 0.285 298 A C -0.233 177.384 177.584 0.055 0.000 1.105 298 A CA -0.465 51.659 52.037 0.145 0.000 0.816 298 A CB 0.654 19.745 19.000 0.152 0.000 1.067 298 A HN 0.285 nan 8.150 nan 0.000 0.489 299 A N 1.321 124.224 122.820 0.139 0.000 2.330 299 A HA 0.636 4.958 4.320 0.003 0.000 0.313 299 A C -0.575 177.179 177.584 0.285 0.000 1.124 299 A CA -0.464 51.637 52.037 0.106 0.000 0.774 299 A CB 0.454 19.484 19.000 0.050 0.000 1.198 299 A HN 0.946 nan 8.150 nan 0.000 0.465 300 H N 1.704 120.818 119.070 0.074 0.000 2.459 300 H HA 0.588 5.146 4.556 0.003 0.000 0.332 300 H C -0.911 174.463 175.328 0.076 0.000 1.094 300 H CA -0.415 55.714 56.048 0.134 0.000 1.224 300 H CB 1.514 31.360 29.762 0.140 0.000 1.449 300 H HN 0.529 nan 8.280 nan 0.000 0.484 301 I N 2.265 122.927 120.570 0.154 0.000 2.582 301 I HA 0.520 4.692 4.170 0.003 0.000 0.292 301 I C -0.615 175.500 176.117 -0.003 0.000 1.066 301 I CA -0.698 60.641 61.300 0.064 0.000 1.053 301 I CB 2.035 40.077 38.000 0.070 0.000 1.241 301 I HN 0.561 nan 8.210 nan 0.000 0.421 302 A N 5.362 128.153 122.820 -0.048 0.000 2.454 302 A HA 0.922 5.244 4.320 0.003 0.000 0.302 302 A C -0.917 176.550 177.584 -0.195 0.000 1.079 302 A CA -0.620 51.356 52.037 -0.102 0.000 0.731 302 A CB 2.055 21.016 19.000 -0.065 0.000 1.299 302 A HN 0.630 nan 8.150 nan 0.000 0.413 303 V N -1.923 117.854 119.914 -0.229 0.000 3.001 303 V HA 1.045 5.167 4.120 0.003 0.000 0.314 303 V C -0.175 175.805 176.094 -0.189 0.000 1.099 303 V CA -0.201 61.912 62.300 -0.312 0.000 0.989 303 V CB 1.189 32.810 31.823 -0.336 0.000 1.040 303 V HN 2.388 nan 8.190 nan 0.000 0.434 304 A N 2.001 124.684 122.820 -0.228 0.000 2.610 304 A HA 0.894 5.216 4.320 0.003 0.000 0.291 304 A C -1.418 176.141 177.584 -0.042 0.000 1.086 304 A CA -0.548 51.428 52.037 -0.101 0.000 0.677 304 A CB 1.921 20.856 19.000 -0.108 0.000 1.278 304 A HN 1.606 nan 8.150 nan 0.000 0.414 305 V N 1.588 121.517 119.914 0.025 0.000 2.487 305 V HA 0.407 4.528 4.120 0.003 0.000 0.298 305 V C -1.000 175.110 176.094 0.027 0.000 1.028 305 V CA -0.506 61.835 62.300 0.069 0.000 0.860 305 V CB 1.816 33.702 31.823 0.105 0.000 0.991 305 V HN 0.877 nan 8.190 nan 0.000 0.427 306 D N 3.613 124.027 120.400 0.023 0.000 2.441 306 D HA 0.200 4.842 4.640 0.003 0.000 0.221 306 D C 1.028 177.344 176.300 0.025 0.000 1.156 306 D CA -0.009 53.998 54.000 0.013 0.000 0.896 306 D CB 1.176 41.978 40.800 0.004 0.000 1.028 306 D HN 0.643 nan 8.370 nan 0.000 0.509 307 E N 1.994 122.208 120.200 0.022 0.000 2.072 307 E HA -0.153 4.199 4.350 0.003 0.000 0.191 307 E C 0.750 177.362 176.600 0.020 0.000 0.985 307 E CA 0.822 57.236 56.400 0.024 0.000 0.801 307 E CB 0.330 30.041 29.700 0.019 0.000 0.750 307 E HN 0.484 nan 8.360 nan 0.000 0.452 308 D N 0.525 120.933 120.400 0.014 0.000 2.123 308 D HA -0.133 4.508 4.640 0.003 0.000 0.196 308 D C 1.546 177.855 176.300 0.014 0.000 0.992 308 D CA 1.335 55.343 54.000 0.012 0.000 0.833 308 D CB -0.118 40.687 40.800 0.008 0.000 0.954 308 D HN 0.153 nan 8.370 nan 0.000 0.455 309 A N -0.118 122.712 122.820 0.016 0.000 2.275 309 A HA 0.021 4.343 4.320 0.003 0.000 0.212 309 A C 0.532 178.133 177.584 0.028 0.000 1.201 309 A CA 0.062 52.111 52.037 0.019 0.000 0.843 309 A CB -0.303 18.706 19.000 0.016 0.000 0.873 309 A HN 0.189 nan 8.150 nan 0.000 0.492 310 Q N 0.062 119.881 119.800 0.032 0.000 2.439 310 Q HA -0.150 4.192 4.340 0.003 0.000 0.325 310 Q C -0.809 175.228 176.000 0.061 0.000 1.372 310 Q CA 1.018 56.847 55.803 0.042 0.000 0.909 310 Q CB -2.057 26.701 28.738 0.034 0.000 1.167 310 Q HN 0.499 nan 8.270 nan 0.000 0.418 311 T N 0.481 115.076 114.554 0.069 0.000 2.881 311 T HA 0.503 4.855 4.350 0.003 0.000 0.290 311 T C -0.834 173.945 174.700 0.132 0.000 1.000 311 T CA -0.633 61.522 62.100 0.091 0.000 0.978 311 T CB 0.771 69.670 68.868 0.051 0.000 0.997 311 T HN 0.279 nan 8.240 nan 0.000 0.443 312 F N 4.294 124.252 119.950 0.014 0.000 2.412 312 F HA 0.621 5.149 4.527 0.003 0.000 0.348 312 F C -0.677 175.127 175.800 0.007 0.000 1.102 312 F CA -0.657 57.349 58.000 0.010 0.000 1.196 312 F CB 0.611 39.627 39.000 0.027 0.000 1.144 312 F HN 0.257 nan 8.300 nan 0.000 0.541 313 V N 5.586 125.067 119.914 -0.722 0.000 2.531 313 V HA 0.763 4.885 4.120 0.003 0.000 0.301 313 V C -0.476 175.066 176.094 -0.920 0.000 1.034 313 V CA -0.721 61.214 62.300 -0.608 0.000 0.865 313 V CB 1.083 32.735 31.823 -0.285 0.000 0.995 313 V HN 1.054 nan 8.190 nan 0.000 0.424 314 A N 6.249 128.661 122.820 -0.681 0.000 2.343 314 A HA 0.907 5.229 4.320 0.003 0.000 0.316 314 A C -0.970 176.504 177.584 -0.183 0.000 1.104 314 A CA -0.506 51.259 52.037 -0.453 0.000 0.768 314 A CB 0.979 19.826 19.000 -0.255 0.000 1.213 314 A HN 0.598 nan 8.150 nan 0.000 0.456 315 I N 1.719 122.212 120.570 -0.127 0.000 2.378 315 I HA 0.648 4.820 4.170 0.003 0.000 0.291 315 I C 0.339 176.463 176.117 0.012 0.000 0.992 315 I CA -0.467 60.809 61.300 -0.040 0.000 1.154 315 I CB 1.094 39.072 38.000 -0.036 0.000 1.315 315 I HN 0.734 nan 8.210 nan 0.000 0.448 316 A N 5.052 127.902 122.820 0.050 0.000 2.356 316 A HA 0.900 5.221 4.320 0.003 0.000 0.310 316 A C -0.587 177.039 177.584 0.070 0.000 1.075 316 A CA -0.566 51.516 52.037 0.076 0.000 0.746 316 A CB 1.583 20.642 19.000 0.098 0.000 1.221 316 A HN 0.816 nan 8.150 nan 0.000 0.443 317 A N 2.556 125.417 122.820 0.068 0.000 2.318 317 A HA 0.837 5.159 4.320 0.003 0.000 0.324 317 A C -0.257 177.320 177.584 -0.011 0.000 1.170 317 A CA -0.468 51.585 52.037 0.026 0.000 0.810 317 A CB 0.299 19.305 19.000 0.010 0.000 1.198 317 A HN 1.694 nan 8.150 nan 0.000 0.484 318 I N -1.241 119.313 120.570 -0.026 0.000 3.095 318 I HA 0.554 4.725 4.170 0.003 0.000 0.310 318 I C -1.178 174.896 176.117 -0.071 0.000 1.196 318 I CA -0.964 60.303 61.300 -0.055 0.000 0.985 318 I CB 2.200 40.180 38.000 -0.033 0.000 1.250 318 I HN 0.449 nan 8.210 nan 0.000 0.446 319 D N 3.390 123.737 120.400 -0.088 0.000 2.325 319 D HA 0.075 4.717 4.640 0.003 0.000 0.251 319 D C 1.071 177.322 176.300 -0.083 0.000 1.196 319 D CA -0.116 53.831 54.000 -0.087 0.000 0.866 319 D CB 0.900 41.643 40.800 -0.094 0.000 1.101 319 D HN 0.738 nan 8.370 nan 0.000 0.476 320 N N 4.591 123.241 118.700 -0.083 0.000 2.205 320 N HA -0.199 4.542 4.740 0.003 0.000 0.186 320 N C 1.580 177.046 175.510 -0.073 0.000 1.015 320 N CA 0.920 53.917 53.050 -0.089 0.000 0.862 320 N CB -0.171 38.255 38.487 -0.103 0.000 0.986 320 N HN 0.493 nan 8.380 nan 0.000 0.429 321 L N 0.087 121.265 121.223 -0.074 0.000 2.446 321 L HA 0.095 4.437 4.340 0.003 0.000 0.219 321 L C 1.852 178.681 176.870 -0.070 0.000 1.116 321 L CA 0.009 54.813 54.840 -0.060 0.000 0.844 321 L CB 0.173 42.191 42.059 -0.067 0.000 0.970 321 L HN -0.013 nan 8.230 nan 0.000 0.457 322 V N -0.853 119.010 119.914 -0.085 0.000 3.064 322 V HA -0.010 4.112 4.120 0.003 0.000 0.215 322 V C 2.052 178.077 176.094 -0.116 0.000 1.167 322 V CA 0.535 62.776 62.300 -0.099 0.000 1.286 322 V CB -0.352 31.409 31.823 -0.102 0.000 1.103 322 V HN 0.103 nan 8.190 nan 0.000 0.510 323 K N 1.655 121.979 120.400 -0.126 0.000 2.209 323 K HA -0.067 4.255 4.320 0.003 0.000 0.204 323 K C 1.772 178.311 176.600 -0.102 0.000 1.048 323 K CA 1.659 57.864 56.287 -0.136 0.000 0.940 323 K CB -1.012 31.417 32.500 -0.118 0.000 0.729 323 K HN 0.502 nan 8.250 nan 0.000 0.451 324 G N -1.634 107.114 108.800 -0.087 0.000 2.650 324 G HA2 -0.044 3.917 3.960 0.003 0.000 0.214 324 G HA3 -0.044 3.917 3.960 0.003 0.000 0.214 324 G C 0.674 175.528 174.900 -0.077 0.000 1.136 324 G CA 1.127 46.179 45.100 -0.080 0.000 0.789 324 G HN 0.423 nan 8.290 nan 0.000 0.536 325 T N -0.784 113.727 114.554 -0.072 0.000 3.442 325 T HA 0.341 4.693 4.350 0.003 0.000 0.135 325 T C 2.330 177.003 174.700 -0.045 0.000 0.806 325 T CA 0.536 62.605 62.100 -0.052 0.000 0.810 325 T CB -0.563 68.287 68.868 -0.030 0.000 1.131 325 T HN 0.096 nan 8.240 nan 0.000 0.264 326 A N 1.116 123.906 122.820 -0.050 0.000 1.968 326 A HA 0.313 4.635 4.320 0.003 0.000 0.217 326 A C 2.295 179.843 177.584 -0.059 0.000 1.169 326 A CA 2.107 54.109 52.037 -0.059 0.000 0.638 326 A CB -1.354 17.593 19.000 -0.089 0.000 0.812 326 A HN 0.584 nan 8.150 nan 0.000 0.446 327 G N -0.378 108.370 108.800 -0.086 0.000 2.402 327 G HA2 0.041 4.003 3.960 0.003 0.000 0.216 327 G HA3 0.041 4.003 3.960 0.003 0.000 0.216 327 G C 1.742 176.568 174.900 -0.124 0.000 1.162 327 G CA 1.295 46.322 45.100 -0.121 0.000 0.777 327 G HN 0.735 nan 8.290 nan 0.000 0.539 328 A N 1.315 124.067 122.820 -0.113 0.000 1.908 328 A HA 0.185 4.507 4.320 0.003 0.000 0.218 328 A C 2.828 180.395 177.584 -0.028 0.000 1.181 328 A CA 2.425 54.404 52.037 -0.096 0.000 0.627 328 A CB -0.867 18.067 19.000 -0.109 0.000 0.818 328 A HN 0.802 nan 8.150 nan 0.000 0.445 329 A N -0.705 122.131 122.820 0.026 0.000 1.877 329 A HA -0.024 4.298 4.320 0.003 0.000 0.216 329 A C 2.244 179.959 177.584 0.218 0.000 1.186 329 A CA 1.925 54.052 52.037 0.150 0.000 0.620 329 A CB -0.942 18.220 19.000 0.269 0.000 0.822 329 A HN 0.428 nan 8.150 nan 0.000 0.443 330 V N -0.206 119.810 119.914 0.171 0.000 2.453 330 V HA -0.270 3.852 4.120 0.003 0.000 0.247 330 V C 2.671 178.864 176.094 0.165 0.000 1.048 330 V CA 2.132 64.556 62.300 0.207 0.000 1.049 330 V CB -0.777 31.136 31.823 0.151 0.000 0.672 330 V HN 0.737 nan 8.190 nan 0.000 0.457 331 Q N 0.044 119.885 119.800 0.070 0.000 2.061 331 Q HA -0.215 4.126 4.340 0.003 0.000 0.204 331 Q C 2.404 178.453 176.000 0.082 0.000 0.984 331 Q CA 2.294 58.135 55.803 0.065 0.000 0.846 331 Q CB -0.106 28.603 28.738 -0.048 0.000 0.902 331 Q HN 0.643 nan 8.270 nan 0.000 0.421 332 S N 0.490 116.217 115.700 0.045 0.000 2.383 332 S HA -0.157 4.315 4.470 0.003 0.000 0.227 332 S C 1.766 176.362 174.600 -0.008 0.000 1.026 332 S CA 1.271 59.480 58.200 0.016 0.000 0.981 332 S CB -0.275 62.920 63.200 -0.008 0.000 0.818 332 S HN 0.455 nan 8.310 nan 0.000 0.472 333 M N 2.035 121.643 119.600 0.013 0.000 2.080 333 M HA -0.196 4.286 4.480 0.003 0.000 0.260 333 M C 1.548 177.808 176.300 -0.066 0.000 1.068 333 M CA 1.561 56.831 55.300 -0.051 0.000 1.109 333 M CB -0.413 32.220 32.600 0.055 0.000 1.342 333 M HN 0.182 nan 8.290 nan 0.000 0.405 334 N N 0.936 119.690 118.700 0.090 0.000 2.069 334 N HA -0.161 4.580 4.740 0.003 0.000 0.191 334 N C 1.777 177.315 175.510 0.048 0.000 1.031 334 N CA 1.542 54.695 53.050 0.172 0.000 0.852 334 N CB -0.703 37.976 38.487 0.321 0.000 1.018 334 N HN 0.419 nan 8.380 nan 0.000 0.423 335 L N 0.715 121.961 121.223 0.039 0.000 2.046 335 L HA -0.134 4.208 4.340 0.003 0.000 0.208 335 L C 2.424 179.252 176.870 -0.070 0.000 1.077 335 L CA 1.206 56.050 54.840 0.007 0.000 0.747 335 L CB -0.500 41.572 42.059 0.021 0.000 0.896 335 L HN 0.123 nan 8.230 nan 0.000 0.432 336 A N -0.107 122.640 122.820 -0.121 0.000 1.940 336 A HA -0.148 4.174 4.320 0.003 0.000 0.219 336 A C 2.119 179.554 177.584 -0.249 0.000 1.176 336 A CA 1.504 53.432 52.037 -0.180 0.000 0.631 336 A CB -0.578 18.294 19.000 -0.214 0.000 0.814 336 A HN 0.425 nan 8.150 nan 0.000 0.446 337 L N -1.528 119.470 121.223 -0.375 0.000 2.592 337 L HA 0.235 4.577 4.340 0.003 0.000 0.227 337 L C 1.546 178.133 176.870 -0.472 0.000 1.127 337 L CA 0.448 54.922 54.840 -0.610 0.000 0.884 337 L CB -0.108 41.187 42.059 -1.274 0.000 1.065 337 L HN 0.576 nan 8.230 nan 0.000 0.457 338 G N -1.034 107.642 108.800 -0.207 0.000 2.147 338 G HA2 -0.235 3.726 3.960 0.003 0.000 0.244 338 G HA3 -0.235 3.726 3.960 0.003 0.000 0.244 338 G C -0.283 174.741 174.900 0.207 0.000 1.005 338 G CA -0.377 44.721 45.100 -0.004 0.000 0.713 338 G HN 0.147 nan 8.290 nan 0.000 0.515 339 W N -0.369 120.965 121.300 0.058 0.000 2.436 339 W HA 0.583 5.245 4.660 0.003 0.000 0.347 339 W C -1.956 174.612 176.519 0.082 0.000 1.136 339 W CA -3.238 54.156 57.345 0.083 0.000 1.286 339 W CB -0.306 29.234 29.460 0.134 0.000 1.253 339 W HN -0.052 nan 8.180 nan 0.000 0.617 340 P HA -0.095 nan 4.420 nan 0.000 0.262 340 P C 0.922 178.346 177.300 0.206 0.000 1.182 340 P CA 0.605 63.812 63.100 0.179 0.000 0.761 340 P CB 0.574 32.336 31.700 0.103 0.000 0.795 341 E N 2.280 122.585 120.200 0.175 0.000 2.160 341 E HA -0.197 4.154 4.350 0.003 0.000 0.195 341 E C 1.103 177.871 176.600 0.280 0.000 0.991 341 E CA 1.708 58.236 56.400 0.214 0.000 0.810 341 E CB -0.035 29.778 29.700 0.188 0.000 0.742 341 E HN 0.542 nan 8.360 nan 0.000 0.466 342 T N -1.413 113.270 114.554 0.215 0.000 3.148 342 T HA 0.003 4.355 4.350 0.003 0.000 0.253 342 T C 0.244 175.042 174.700 0.164 0.000 1.134 342 T CA -0.114 62.145 62.100 0.265 0.000 1.051 342 T CB -0.087 68.799 68.868 0.030 0.000 0.959 342 T HN -0.090 nan 8.240 nan 0.000 0.525 343 D N 2.097 122.544 120.400 0.078 0.000 2.472 343 D HA 0.387 5.029 4.640 0.003 0.000 0.248 343 D C 1.498 177.608 176.300 -0.316 0.000 1.174 343 D CA 1.488 55.396 54.000 -0.152 0.000 0.883 343 D CB 0.209 40.897 40.800 -0.187 0.000 1.149 343 D HN 0.456 nan 8.370 nan 0.000 0.488 344 G N 2.349 110.963 108.800 -0.310 0.000 2.179 344 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 344 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 344 G C 0.173 175.063 174.900 -0.016 0.000 0.977 344 G CA -0.089 44.895 45.100 -0.192 0.000 0.641 344 G HN 0.480 nan 8.290 nan 0.000 0.533 345 L N 1.701 122.956 121.223 0.052 0.000 2.401 345 L HA 0.581 4.923 4.340 0.003 0.000 0.263 345 L C 0.505 177.518 176.870 0.239 0.000 1.004 345 L CA -0.519 54.392 54.840 0.117 0.000 0.881 345 L CB 1.809 43.929 42.059 0.102 0.000 1.219 345 L HN 0.167 nan 8.230 nan 0.000 0.441 346 S N 0.968 116.749 115.700 0.135 0.000 2.584 346 S HA 0.257 4.729 4.470 0.003 0.000 0.273 346 S C 1.040 175.750 174.600 0.183 0.000 1.311 346 S CA -0.600 57.677 58.200 0.128 0.000 1.034 346 S CB 1.544 64.776 63.200 0.053 0.000 0.939 346 S HN 0.448 nan 8.310 nan 0.000 0.513 347 V N 2.898 122.907 119.914 0.157 0.000 3.649 347 V HA 0.376 4.498 4.120 0.003 0.000 0.275 347 V C 0.179 176.312 176.094 0.066 0.000 1.281 347 V CA 0.026 62.417 62.300 0.153 0.000 1.143 347 V CB -0.186 31.706 31.823 0.115 0.000 0.892 347 V HN 0.502 nan 8.190 nan 0.000 0.441 348 V N 2.430 122.365 119.914 0.034 0.000 2.406 348 V HA 0.729 4.850 4.120 0.003 0.000 0.272 348 V C 1.193 177.279 176.094 -0.014 0.000 1.043 348 V CA 0.230 62.531 62.300 0.002 0.000 0.915 348 V CB 0.498 32.320 31.823 -0.002 0.000 0.988 348 V HN 0.465 nan 8.190 nan 0.000 0.466 349 G N 3.316 112.096 108.800 -0.033 0.000 2.572 349 G HA2 0.439 4.401 3.960 0.003 0.000 0.261 349 G HA3 0.439 4.401 3.960 0.003 0.000 0.261 349 G C -0.434 174.443 174.900 -0.038 0.000 1.197 349 G CA -0.401 44.668 45.100 -0.052 0.000 0.870 349 G HN 0.586 nan 8.290 nan 0.000 0.548 350 V N 1.296 121.185 119.914 -0.042 0.000 2.259 350 V HA 0.586 4.708 4.120 0.003 0.000 0.267 350 V C 0.542 176.615 176.094 -0.035 0.000 1.051 350 V CA -0.306 61.974 62.300 -0.033 0.000 0.830 350 V CB -0.114 31.689 31.823 -0.034 0.000 1.080 350 V HN 0.997 nan 8.190 nan 0.000 0.467 351 A N 5.686 128.489 122.820 -0.028 0.000 2.413 351 A HA 1.026 5.347 4.320 0.003 0.000 0.307 351 A C -1.800 175.774 177.584 -0.017 0.000 1.087 351 A CA -1.114 50.908 52.037 -0.024 0.000 0.750 351 A CB 0.936 19.922 19.000 -0.023 0.000 1.296 351 A HN 0.657 nan 8.150 nan 0.000 0.423 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.011 0.000 0.726