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 1u7t_1_B DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLAT AERLVGQGAS AVLLDLPNSG GEAQAKKLGN DATA SEQUENCE NCVFAPADVT SEKDVQTALA LAKGKFGRVD VAVNCAGIAV ASKTYNLKKG DATA SEQUENCE QTHTLEDFQR VLDVNLMGTF NVIRLVAGEM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVMTI APGLFGTPLL DATA SEQUENCE TSLPEKVRNF LASQVPFPSR LGDPAEYAHL VQAIIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.582 174.600 -0.030 0.000 1.055 7 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 7 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 8 V N -1.435 118.458 119.914 -0.036 0.000 3.647 8 V HA 0.624 4.744 4.120 0.000 0.000 0.279 8 V C 0.859 176.927 176.094 -0.043 0.000 1.314 8 V CA 0.845 63.119 62.300 -0.042 0.000 1.125 8 V CB -0.939 30.855 31.823 -0.049 0.000 0.907 8 V HN 1.449 nan 8.190 nan 0.000 0.434 9 K N 1.150 121.529 120.400 -0.035 0.000 2.491 9 K HA 0.429 4.749 4.320 0.000 0.000 0.279 9 K C 1.527 178.104 176.600 -0.038 0.000 1.026 9 K CA 0.763 57.029 56.287 -0.034 0.000 1.070 9 K CB -0.970 31.516 32.500 -0.024 0.000 0.887 9 K HN 1.868 nan 8.250 nan 0.000 0.481 10 G N 0.856 109.626 108.800 -0.050 0.000 2.225 10 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 10 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 10 G C 0.417 175.279 174.900 -0.064 0.000 0.988 10 G CA 0.285 45.355 45.100 -0.050 0.000 0.625 10 G HN 0.773 nan 8.290 nan 0.000 0.527 11 L N 0.791 121.973 121.223 -0.068 0.000 2.467 11 L HA 0.488 4.828 4.340 0.000 0.000 0.270 11 L C 0.678 177.479 176.870 -0.115 0.000 1.205 11 L CA -0.542 54.255 54.840 -0.072 0.000 0.828 11 L CB 1.166 43.190 42.059 -0.059 0.000 1.101 11 L HN -0.027 nan 8.230 nan 0.000 0.479 12 V N 1.994 121.845 119.914 -0.105 0.000 2.384 12 V HA 0.584 4.704 4.120 0.000 0.000 0.287 12 V C 0.187 176.227 176.094 -0.089 0.000 1.020 12 V CA -0.497 61.716 62.300 -0.145 0.000 0.850 12 V CB 1.310 33.077 31.823 -0.093 0.000 0.987 12 V HN 0.841 nan 8.190 nan 0.000 0.436 13 A N 4.880 127.641 122.820 -0.098 0.000 2.331 13 A HA 0.819 5.139 4.320 0.000 0.000 0.320 13 A C -0.714 176.859 177.584 -0.018 0.000 1.138 13 A CA -0.545 51.463 52.037 -0.048 0.000 0.790 13 A CB 1.544 20.517 19.000 -0.045 0.000 1.206 13 A HN 0.613 nan 8.150 nan 0.000 0.470 14 V N 4.065 123.979 119.914 0.001 0.000 2.364 14 V HA 0.347 4.467 4.120 0.000 0.000 0.272 14 V C -0.346 175.758 176.094 0.017 0.000 1.036 14 V CA 0.045 62.355 62.300 0.017 0.000 0.880 14 V CB 0.768 32.599 31.823 0.013 0.000 0.991 14 V HN 0.692 nan 8.190 nan 0.000 0.460 15 I N 4.948 125.537 120.570 0.030 0.000 2.411 15 I HA 0.318 4.488 4.170 0.000 0.000 0.284 15 I C 0.593 176.734 176.117 0.040 0.000 1.012 15 I CA -0.357 60.965 61.300 0.037 0.000 1.119 15 I CB 2.045 40.072 38.000 0.045 0.000 1.261 15 I HN 0.664 nan 8.210 nan 0.000 0.448 16 T N 1.694 116.266 114.554 0.029 0.000 2.899 16 T HA 0.449 4.799 4.350 0.000 0.000 0.295 16 T C 1.175 175.892 174.700 0.027 0.000 1.033 16 T CA 0.284 62.401 62.100 0.028 0.000 1.084 16 T CB 1.498 70.374 68.868 0.014 0.000 0.979 16 T HN 1.052 nan 8.240 nan 0.000 0.532 17 G N 1.331 110.151 108.800 0.034 0.000 2.203 17 G HA2 -0.197 3.763 3.960 0.000 0.000 0.263 17 G HA3 -0.197 3.763 3.960 0.000 0.000 0.263 17 G C 0.987 175.905 174.900 0.030 0.000 1.012 17 G CA 0.309 45.423 45.100 0.024 0.000 0.749 17 G HN 1.483 nan 8.290 nan 0.000 0.512 18 G N -0.304 108.532 108.800 0.061 0.000 2.559 18 G HA2 0.292 4.252 3.960 0.000 0.000 0.216 18 G HA3 0.292 4.252 3.960 0.000 0.000 0.216 18 G C 1.663 176.598 174.900 0.060 0.000 1.126 18 G CA 1.678 46.817 45.100 0.066 0.000 0.778 18 G HN 1.499 nan 8.290 nan 0.000 0.543 19 A N -0.717 122.136 122.820 0.055 0.000 2.119 19 A HA 0.487 4.807 4.320 0.000 0.000 0.216 19 A C 1.306 178.885 177.584 -0.008 0.000 1.152 19 A CA 1.212 53.254 52.037 0.009 0.000 0.708 19 A CB 0.020 19.012 19.000 -0.014 0.000 0.805 19 A HN 0.451 nan 8.150 nan 0.000 0.460 20 S N -4.241 111.458 115.700 -0.002 0.000 2.656 20 S HA 0.542 5.012 4.470 0.000 0.000 0.273 20 S C 0.819 175.405 174.600 -0.022 0.000 1.168 20 S CA 0.457 58.650 58.200 -0.012 0.000 0.817 20 S CB 0.649 63.840 63.200 -0.015 0.000 1.146 20 S HN 1.821 nan 8.310 nan 0.000 0.475 21 G N 1.961 110.746 108.800 -0.024 0.000 2.698 21 G HA2 -0.312 3.648 3.960 0.000 0.000 0.337 21 G HA3 -0.312 3.648 3.960 0.000 0.000 0.337 21 G C 0.974 175.832 174.900 -0.071 0.000 1.286 21 G CA 1.047 46.123 45.100 -0.040 0.000 1.000 21 G HN 0.977 nan 8.290 nan 0.000 0.547 22 L N 1.246 122.363 121.223 -0.177 0.000 2.056 22 L HA 0.082 4.422 4.340 0.000 0.000 0.207 22 L C 3.358 180.143 176.870 -0.142 0.000 1.078 22 L CA 1.677 56.329 54.840 -0.313 0.000 0.749 22 L CB -1.052 40.510 42.059 -0.827 0.000 0.901 22 L HN 0.668 nan 8.230 nan 0.000 0.433 23 G N 0.364 109.103 108.800 -0.102 0.000 2.421 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 23 G C 1.574 176.492 174.900 0.029 0.000 1.171 23 G CA 0.750 45.849 45.100 -0.002 0.000 0.775 23 G HN 0.199 nan 8.290 nan 0.000 0.543 24 L N 1.578 122.809 121.223 0.013 0.000 2.012 24 L HA 0.074 4.415 4.340 0.000 0.000 0.210 24 L C 3.051 179.944 176.870 0.038 0.000 1.073 24 L CA 2.273 57.128 54.840 0.025 0.000 0.748 24 L CB -0.903 41.163 42.059 0.013 0.000 0.891 24 L HN 0.246 nan 8.230 nan 0.000 0.431 25 A N -1.754 121.093 122.820 0.044 0.000 1.940 25 A HA -0.216 4.104 4.320 0.000 0.000 0.219 25 A C 2.253 179.891 177.584 0.090 0.000 1.176 25 A CA 2.327 54.407 52.037 0.071 0.000 0.631 25 A CB -1.185 17.871 19.000 0.093 0.000 0.814 25 A HN 0.545 nan 8.150 nan 0.000 0.446 26 T N 0.157 114.777 114.554 0.110 0.000 2.737 26 T HA 0.027 4.377 4.350 0.000 0.000 0.265 26 T C 2.282 177.016 174.700 0.057 0.000 1.038 26 T CA 1.512 63.676 62.100 0.106 0.000 1.144 26 T CB -0.499 68.460 68.868 0.152 0.000 0.866 26 T HN 0.611 nan 8.240 nan 0.000 0.434 27 A N 1.737 124.587 122.820 0.050 0.000 1.873 27 A HA -0.214 4.106 4.320 0.000 0.000 0.218 27 A C 2.185 179.784 177.584 0.026 0.000 1.193 27 A CA 2.027 54.084 52.037 0.033 0.000 0.629 27 A CB -0.775 18.250 19.000 0.041 0.000 0.826 27 A HN 0.580 nan 8.150 nan 0.000 0.447 28 E N -1.093 119.127 120.200 0.033 0.000 2.049 28 E HA -0.256 4.094 4.350 0.000 0.000 0.198 28 E C 2.371 178.987 176.600 0.026 0.000 1.007 28 E CA 1.557 57.975 56.400 0.029 0.000 0.809 28 E CB -0.184 29.536 29.700 0.034 0.000 0.749 28 E HN 0.598 nan 8.360 nan 0.000 0.450 29 R N 0.609 121.129 120.500 0.034 0.000 2.075 29 R HA -0.109 4.231 4.340 0.000 0.000 0.232 29 R C 2.374 178.680 176.300 0.010 0.000 1.126 29 R CA 0.959 57.077 56.100 0.030 0.000 0.963 29 R CB -0.114 30.213 30.300 0.045 0.000 0.858 29 R HN 0.158 nan 8.270 nan 0.000 0.435 30 L N 0.048 121.272 121.223 0.001 0.000 2.056 30 L HA -0.133 4.207 4.340 0.000 0.000 0.207 30 L C 2.457 179.311 176.870 -0.028 0.000 1.078 30 L CA 0.828 55.656 54.840 -0.020 0.000 0.749 30 L CB -0.417 41.624 42.059 -0.029 0.000 0.901 30 L HN 0.074 nan 8.230 nan 0.000 0.433 31 V N 0.541 120.441 119.914 -0.022 0.000 2.343 31 V HA -0.225 3.895 4.120 0.000 0.000 0.247 31 V C 2.632 178.718 176.094 -0.014 0.000 1.051 31 V CA 2.068 64.352 62.300 -0.026 0.000 1.036 31 V CB -1.199 30.617 31.823 -0.011 0.000 0.654 31 V HN 0.585 nan 8.190 nan 0.000 0.451 32 G N -1.053 107.745 108.800 -0.002 0.000 2.479 32 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 32 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 32 G C 1.313 176.212 174.900 -0.001 0.000 1.115 32 G CA 0.441 45.543 45.100 0.003 0.000 0.757 32 G HN 0.535 nan 8.290 nan 0.000 0.560 33 Q N -0.296 119.499 119.800 -0.008 0.000 2.280 33 Q HA 0.223 4.563 4.340 0.000 0.000 0.201 33 Q C 1.609 177.597 176.000 -0.021 0.000 0.890 33 Q CA 0.567 56.362 55.803 -0.012 0.000 0.947 33 Q CB 0.824 29.552 28.738 -0.016 0.000 1.081 33 Q HN 0.547 nan 8.270 nan 0.000 0.502 34 G N 0.514 109.298 108.800 -0.026 0.000 2.176 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 34 G C 0.376 175.243 174.900 -0.056 0.000 0.986 34 G CA 0.020 45.101 45.100 -0.033 0.000 0.643 34 G HN 0.559 nan 8.290 nan 0.000 0.522 35 A N -0.080 122.698 122.820 -0.069 0.000 2.259 35 A HA 0.842 5.163 4.320 0.000 0.000 0.278 35 A C 0.688 178.169 177.584 -0.171 0.000 1.107 35 A CA 0.746 52.718 52.037 -0.108 0.000 0.828 35 A CB 0.721 19.666 19.000 -0.092 0.000 1.111 35 A HN 1.027 nan 8.150 nan 0.000 0.498 36 S N -0.740 114.788 115.700 -0.287 0.000 2.549 36 S HA 0.721 5.191 4.470 0.000 0.000 0.297 36 S C -0.232 174.112 174.600 -0.428 0.000 1.115 36 S CA 0.008 57.892 58.200 -0.528 0.000 1.059 36 S CB 1.573 64.099 63.200 -1.124 0.000 1.046 36 S HN 1.361 nan 8.310 nan 0.000 0.506 37 A N 1.861 124.491 122.820 -0.317 0.000 2.449 37 A HA 0.741 5.061 4.320 0.000 0.000 0.302 37 A C -1.174 176.448 177.584 0.062 0.000 1.048 37 A CA -0.649 51.327 52.037 -0.101 0.000 0.708 37 A CB 1.189 20.170 19.000 -0.032 0.000 1.274 37 A HN 0.595 nan 8.150 nan 0.000 0.410 38 V N 3.212 123.183 119.914 0.096 0.000 2.347 38 V HA 0.305 4.426 4.120 0.000 0.000 0.280 38 V C -0.225 175.932 176.094 0.105 0.000 1.021 38 V CA -0.273 62.116 62.300 0.149 0.000 0.847 38 V CB 1.128 33.033 31.823 0.137 0.000 0.990 38 V HN 0.715 nan 8.190 nan 0.000 0.444 39 L N 6.200 127.510 121.223 0.144 0.000 2.295 39 L HA 0.438 4.779 4.340 0.000 0.000 0.288 39 L C -0.213 176.754 176.870 0.161 0.000 1.079 39 L CA -0.050 54.895 54.840 0.174 0.000 0.830 39 L CB 0.636 42.848 42.059 0.255 0.000 1.200 39 L HN 0.499 nan 8.230 nan 0.000 0.438 40 L N 4.578 125.855 121.223 0.090 0.000 2.255 40 L HA 0.486 4.826 4.340 0.000 0.000 0.289 40 L C -0.607 176.318 176.870 0.093 0.000 1.046 40 L CA 0.260 55.118 54.840 0.030 0.000 0.816 40 L CB 0.756 42.815 42.059 0.000 0.000 1.197 40 L HN 0.635 nan 8.230 nan 0.000 0.427 41 D N 3.168 123.658 120.400 0.150 0.000 2.692 41 D HA 0.328 4.968 4.640 0.000 0.000 0.303 41 D C -0.934 175.503 176.300 0.228 0.000 1.278 41 D CA -0.475 53.649 54.000 0.207 0.000 0.852 41 D CB 1.667 42.623 40.800 0.260 0.000 1.375 41 D HN 0.287 nan 8.370 nan 0.000 0.453 42 L N 1.599 122.927 121.223 0.176 0.000 2.452 42 L HA 0.221 4.561 4.340 0.000 0.000 0.267 42 L C -1.216 175.802 176.870 0.247 0.000 1.188 42 L CA -1.257 53.673 54.840 0.150 0.000 0.821 42 L CB 0.474 42.584 42.059 0.084 0.000 1.102 42 L HN 0.322 nan 8.230 nan 0.000 0.470 43 P HA -0.129 nan 4.420 nan 0.000 0.218 43 P C 0.646 178.028 177.300 0.136 0.000 1.149 43 P CA 1.217 64.469 63.100 0.254 0.000 0.817 43 P CB -0.057 31.728 31.700 0.142 0.000 0.785 44 N N -0.794 117.951 118.700 0.076 0.000 2.461 44 N HA -0.018 4.722 4.740 0.000 0.000 0.188 44 N C 0.591 176.096 175.510 -0.009 0.000 1.134 44 N CA 0.157 53.222 53.050 0.026 0.000 0.878 44 N CB -0.278 38.223 38.487 0.023 0.000 0.972 44 N HN 0.175 nan 8.380 nan 0.000 0.456 45 S N -0.086 115.605 115.700 -0.015 0.000 2.640 45 S HA 0.366 4.837 4.470 0.000 0.000 0.262 45 S C 1.155 175.664 174.600 -0.151 0.000 1.232 45 S CA -0.241 57.923 58.200 -0.060 0.000 0.988 45 S CB 0.782 63.965 63.200 -0.028 0.000 1.034 45 S HN 0.181 nan 8.310 nan 0.000 0.569 46 G N -0.904 107.803 108.800 -0.155 0.000 3.496 46 G HA2 0.432 4.392 3.960 0.000 0.000 0.273 46 G HA3 0.432 4.392 3.960 0.000 0.000 0.273 46 G C 0.883 175.600 174.900 -0.306 0.000 1.279 46 G CA -0.085 44.897 45.100 -0.198 0.000 1.041 46 G HN 0.909 nan 8.290 nan 0.000 0.539 47 G N 0.798 109.272 108.800 -0.544 0.000 2.418 47 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 47 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 47 G C 1.474 175.956 174.900 -0.698 0.000 1.158 47 G CA 1.123 45.817 45.100 -0.677 0.000 0.771 47 G HN 0.472 nan 8.290 nan 0.000 0.545 48 E N 1.226 120.868 120.200 -0.930 0.000 2.058 48 E HA -0.035 4.316 4.350 0.000 0.000 0.194 48 E C 2.719 179.225 176.600 -0.155 0.000 0.997 48 E CA 1.580 57.762 56.400 -0.364 0.000 0.801 48 E CB -0.709 28.860 29.700 -0.219 0.000 0.746 48 E HN 0.275 nan 8.360 nan 0.000 0.450 49 A N 0.516 123.237 122.820 -0.166 0.000 1.908 49 A HA -0.223 4.097 4.320 0.000 0.000 0.218 49 A C 2.110 179.659 177.584 -0.058 0.000 1.181 49 A CA 1.764 53.749 52.037 -0.086 0.000 0.627 49 A CB -0.569 18.381 19.000 -0.082 0.000 0.818 49 A HN 0.267 nan 8.150 nan 0.000 0.445 50 Q N -0.492 119.263 119.800 -0.076 0.000 2.119 50 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 50 Q C 2.388 178.392 176.000 0.007 0.000 0.972 50 Q CA 1.515 57.300 55.803 -0.029 0.000 0.847 50 Q CB -0.793 27.928 28.738 -0.027 0.000 0.903 50 Q HN 0.663 nan 8.270 nan 0.000 0.433 51 A N 1.960 124.793 122.820 0.022 0.000 1.898 51 A HA -0.186 4.134 4.320 0.000 0.000 0.216 51 A C 2.157 179.779 177.584 0.062 0.000 1.181 51 A CA 1.745 53.829 52.037 0.078 0.000 0.620 51 A CB -0.461 18.630 19.000 0.152 0.000 0.819 51 A HN 0.280 nan 8.150 nan 0.000 0.442 52 K N 0.047 120.469 120.400 0.037 0.000 2.032 52 K HA -0.226 4.094 4.320 0.000 0.000 0.209 52 K C 2.215 178.830 176.600 0.026 0.000 1.048 52 K CA 2.258 58.563 56.287 0.031 0.000 0.927 52 K CB -0.474 32.034 32.500 0.014 0.000 0.712 52 K HN 0.341 nan 8.250 nan 0.000 0.441 53 K N 1.426 121.835 120.400 0.015 0.000 2.152 53 K HA -0.067 4.253 4.320 0.000 0.000 0.206 53 K C 2.218 178.831 176.600 0.022 0.000 1.048 53 K CA 1.638 57.934 56.287 0.014 0.000 0.933 53 K CB -0.765 31.738 32.500 0.006 0.000 0.721 53 K HN 0.325 nan 8.250 nan 0.000 0.447 54 L N -1.295 119.947 121.223 0.032 0.000 2.558 54 L HA 0.263 4.603 4.340 0.000 0.000 0.225 54 L C 1.248 178.142 176.870 0.040 0.000 1.128 54 L CA 0.428 55.288 54.840 0.034 0.000 0.868 54 L CB -0.183 41.900 42.059 0.039 0.000 1.006 54 L HN 0.766 nan 8.230 nan 0.000 0.454 55 G N -0.111 108.718 108.800 0.048 0.000 2.483 55 G HA2 -0.248 3.713 3.960 0.000 0.000 0.521 55 G HA3 -0.248 3.713 3.960 0.000 0.000 0.521 55 G C -0.084 174.863 174.900 0.078 0.000 1.278 55 G CA -0.069 45.062 45.100 0.052 0.000 0.965 55 G HN 0.198 nan 8.290 nan 0.000 0.504 56 N N -0.086 118.661 118.700 0.079 0.000 2.364 56 N HA -0.084 4.656 4.740 0.000 0.000 0.183 56 N C 1.610 177.234 175.510 0.190 0.000 1.022 56 N CA 1.248 54.364 53.050 0.109 0.000 0.883 56 N CB -0.105 38.432 38.487 0.085 0.000 0.965 56 N HN 0.522 nan 8.380 nan 0.000 0.438 57 N N -0.427 118.361 118.700 0.146 0.000 2.370 57 N HA 0.099 4.839 4.740 0.000 0.000 0.198 57 N C -0.892 174.691 175.510 0.123 0.000 1.156 57 N CA -0.123 53.002 53.050 0.125 0.000 0.839 57 N CB 0.405 38.882 38.487 -0.017 0.000 0.989 57 N HN 0.134 nan 8.380 nan 0.000 0.468 58 C N 1.094 120.525 119.300 0.220 0.000 2.481 58 C HA 0.644 5.105 4.460 0.000 0.000 0.324 58 C C -0.493 174.644 174.990 0.245 0.000 1.170 58 C CA -0.652 58.490 59.018 0.206 0.000 1.361 58 C CB -0.070 27.733 27.740 0.106 0.000 1.977 58 C HN 0.102 nan 8.230 nan 0.000 0.459 59 V N 3.428 123.512 119.914 0.283 0.000 3.074 59 V HA 0.774 4.894 4.120 0.000 0.000 0.314 59 V C -0.957 175.272 176.094 0.225 0.000 1.117 59 V CA -0.765 61.658 62.300 0.204 0.000 1.014 59 V CB 1.863 33.749 31.823 0.105 0.000 1.057 59 V HN 0.858 nan 8.190 nan 0.000 0.438 60 F N 2.677 122.655 119.950 0.047 0.000 2.420 60 F HA 0.859 5.387 4.527 0.000 0.000 0.342 60 F C 0.204 176.017 175.800 0.022 0.000 1.113 60 F CA -0.741 57.279 58.000 0.033 0.000 1.059 60 F CB 1.065 40.078 39.000 0.022 0.000 1.128 60 F HN 0.962 nan 8.300 nan 0.000 0.475 61 A N 8.456 130.862 122.820 -0.691 0.000 2.323 61 A HA 0.585 4.905 4.320 0.000 0.000 0.305 61 A C -2.847 174.155 177.584 -0.970 0.000 1.275 61 A CA -1.743 49.886 52.037 -0.679 0.000 0.804 61 A CB 0.089 18.924 19.000 -0.276 0.000 1.152 61 A HN 0.510 nan 8.150 nan 0.000 0.487 62 P HA 0.396 nan 4.420 nan 0.000 0.267 62 P C -0.341 176.820 177.300 -0.232 0.000 1.205 62 P CA 0.407 63.173 63.100 -0.556 0.000 0.765 62 P CB 1.267 32.823 31.700 -0.240 0.000 0.828 63 A N 2.423 125.180 122.820 -0.104 0.000 2.582 63 A HA 0.406 4.726 4.320 0.000 0.000 0.297 63 A C -1.507 176.071 177.584 -0.010 0.000 1.059 63 A CA -0.610 51.393 52.037 -0.057 0.000 0.705 63 A CB 1.062 20.017 19.000 -0.074 0.000 1.279 63 A HN 0.432 nan 8.150 nan 0.000 0.404 64 D N 1.792 122.189 120.400 -0.004 0.000 2.274 64 D HA 0.347 4.987 4.640 0.000 0.000 0.239 64 D C 1.410 177.711 176.300 0.001 0.000 1.104 64 D CA 0.277 54.281 54.000 0.007 0.000 0.840 64 D CB 1.737 42.543 40.800 0.011 0.000 1.100 64 D HN 0.827 nan 8.370 nan 0.000 0.477 65 V N 1.989 121.906 119.914 0.004 0.000 3.078 65 V HA -0.093 4.027 4.120 0.000 0.000 0.265 65 V C 1.684 177.782 176.094 0.006 0.000 1.122 65 V CA 1.800 64.100 62.300 0.000 0.000 1.141 65 V CB -1.389 30.436 31.823 0.002 0.000 0.735 65 V HN 0.678 nan 8.190 nan 0.000 0.498 66 T N -2.003 112.557 114.554 0.010 0.000 3.148 66 T HA 0.120 4.470 4.350 0.000 0.000 0.253 66 T C 0.906 175.615 174.700 0.014 0.000 1.134 66 T CA 0.704 62.813 62.100 0.016 0.000 1.051 66 T CB -0.299 68.579 68.868 0.016 0.000 0.959 66 T HN 0.693 nan 8.240 nan 0.000 0.525 67 S N 0.433 116.137 115.700 0.007 0.000 2.498 67 S HA 0.325 4.795 4.470 0.000 0.000 0.317 67 S C 0.872 175.471 174.600 -0.003 0.000 1.090 67 S CA -0.710 57.492 58.200 0.004 0.000 1.089 67 S CB 1.795 64.996 63.200 0.001 0.000 0.997 67 S HN 0.444 nan 8.310 nan 0.000 0.470 68 E N 4.466 124.666 120.200 -0.000 0.000 2.038 68 E HA -0.194 4.156 4.350 0.000 0.000 0.195 68 E C 2.179 178.771 176.600 -0.014 0.000 1.000 68 E CA 1.774 58.170 56.400 -0.007 0.000 0.803 68 E CB -0.441 29.259 29.700 -0.000 0.000 0.750 68 E HN 0.798 nan 8.360 nan 0.000 0.448 69 K N 1.027 121.420 120.400 -0.011 0.000 2.032 69 K HA -0.221 4.099 4.320 0.000 0.000 0.209 69 K C 1.780 178.366 176.600 -0.023 0.000 1.048 69 K CA 2.043 58.320 56.287 -0.016 0.000 0.927 69 K CB -1.205 31.288 32.500 -0.012 0.000 0.712 69 K HN 0.251 nan 8.250 nan 0.000 0.441 70 D N 0.146 120.532 120.400 -0.022 0.000 2.104 70 D HA -0.103 4.537 4.640 0.000 0.000 0.194 70 D C 1.938 178.214 176.300 -0.041 0.000 0.994 70 D CA 1.528 55.509 54.000 -0.032 0.000 0.830 70 D CB -0.258 40.527 40.800 -0.025 0.000 0.959 70 D HN 0.205 nan 8.370 nan 0.000 0.452 71 V N 0.518 120.412 119.914 -0.034 0.000 2.427 71 V HA -0.217 3.903 4.120 0.000 0.000 0.248 71 V C 2.417 178.486 176.094 -0.042 0.000 1.051 71 V CA 1.412 63.688 62.300 -0.040 0.000 1.048 71 V CB -0.474 31.327 31.823 -0.037 0.000 0.666 71 V HN 0.197 nan 8.190 nan 0.000 0.456 72 Q N -0.278 119.500 119.800 -0.037 0.000 2.061 72 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 72 Q C 2.389 178.366 176.000 -0.039 0.000 0.984 72 Q CA 2.260 58.042 55.803 -0.035 0.000 0.846 72 Q CB -0.409 28.311 28.738 -0.029 0.000 0.902 72 Q HN 0.626 nan 8.270 nan 0.000 0.421 73 T N 0.753 115.281 114.554 -0.042 0.000 2.684 73 T HA -0.214 4.137 4.350 0.000 0.000 0.267 73 T C 1.861 176.523 174.700 -0.063 0.000 1.036 73 T CA 1.384 63.454 62.100 -0.050 0.000 1.148 73 T CB -0.366 68.471 68.868 -0.053 0.000 0.863 73 T HN 0.431 nan 8.240 nan 0.000 0.436 74 A N 0.939 123.716 122.820 -0.071 0.000 1.933 74 A HA 0.034 4.354 4.320 0.000 0.000 0.218 74 A C 2.309 179.859 177.584 -0.056 0.000 1.175 74 A CA 1.153 53.140 52.037 -0.084 0.000 0.628 74 A CB -0.752 18.194 19.000 -0.090 0.000 0.814 74 A HN 0.484 nan 8.150 nan 0.000 0.444 75 L N -1.076 120.121 121.223 -0.043 0.000 2.109 75 L HA -0.118 4.222 4.340 0.000 0.000 0.207 75 L C 3.068 179.923 176.870 -0.026 0.000 1.086 75 L CA 0.828 55.651 54.840 -0.028 0.000 0.760 75 L CB -0.536 41.506 42.059 -0.029 0.000 0.910 75 L HN 0.444 nan 8.230 nan 0.000 0.437 76 A N 0.225 123.024 122.820 -0.034 0.000 1.933 76 A HA -0.229 4.091 4.320 0.000 0.000 0.218 76 A C 2.289 179.847 177.584 -0.043 0.000 1.175 76 A CA 1.512 53.529 52.037 -0.034 0.000 0.628 76 A CB -0.663 18.316 19.000 -0.036 0.000 0.814 76 A HN 0.394 nan 8.150 nan 0.000 0.444 77 L N -0.773 120.418 121.223 -0.055 0.000 2.046 77 L HA -0.140 4.200 4.340 0.000 0.000 0.208 77 L C 2.802 179.630 176.870 -0.071 0.000 1.077 77 L CA 1.518 56.314 54.840 -0.073 0.000 0.747 77 L CB -0.325 41.681 42.059 -0.089 0.000 0.896 77 L HN 0.386 nan 8.230 nan 0.000 0.432 78 A N 0.058 122.861 122.820 -0.028 0.000 1.898 78 A HA -0.205 4.115 4.320 0.000 0.000 0.216 78 A C 2.550 180.154 177.584 0.034 0.000 1.181 78 A CA 2.285 54.343 52.037 0.035 0.000 0.620 78 A CB -0.873 18.176 19.000 0.082 0.000 0.819 78 A HN 0.428 nan 8.150 nan 0.000 0.442 79 K N -0.864 119.543 120.400 0.011 0.000 2.002 79 K HA -0.009 4.311 4.320 0.000 0.000 0.209 79 K C 2.430 179.019 176.600 -0.017 0.000 1.048 79 K CA 1.905 58.200 56.287 0.013 0.000 0.930 79 K CB -1.986 30.515 32.500 0.002 0.000 0.714 79 K HN 0.734 nan 8.250 nan 0.000 0.438 80 G N 0.884 109.655 108.800 -0.047 0.000 2.469 80 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 80 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 80 G C 1.886 176.710 174.900 -0.127 0.000 1.136 80 G CA 1.666 46.723 45.100 -0.072 0.000 0.759 80 G HN 0.608 nan 8.290 nan 0.000 0.562 81 K N -0.653 119.621 120.400 -0.210 0.000 2.128 81 K HA 0.220 4.540 4.320 0.000 0.000 0.202 81 K C 1.279 177.576 176.600 -0.504 0.000 1.050 81 K CA 0.676 56.693 56.287 -0.450 0.000 0.966 81 K CB -0.157 31.919 32.500 -0.707 0.000 0.759 81 K HN 0.257 nan 8.250 nan 0.000 0.454 82 F N -1.013 118.932 119.950 -0.008 0.000 2.706 82 F HA 0.380 4.907 4.527 0.000 0.000 0.313 82 F C 1.314 177.109 175.800 -0.008 0.000 1.096 82 F CA 0.004 58.000 58.000 -0.006 0.000 1.219 82 F CB 1.258 40.255 39.000 -0.005 0.000 1.051 82 F HN 0.264 nan 8.300 nan 0.000 0.568 83 G N 1.343 110.213 108.800 0.117 0.000 2.284 83 G HA2 -0.312 3.648 3.960 0.000 0.000 0.247 83 G HA3 -0.312 3.648 3.960 0.000 0.000 0.247 83 G C 0.464 175.399 174.900 0.059 0.000 1.012 83 G CA 0.337 45.478 45.100 0.068 0.000 0.618 83 G HN 0.561 nan 8.290 nan 0.000 0.521 84 R N -2.081 118.466 120.500 0.079 0.000 2.728 84 R HA 0.719 5.059 4.340 0.000 0.000 0.274 84 R C -1.604 174.726 176.300 0.050 0.000 1.030 84 R CA -0.773 55.355 56.100 0.047 0.000 0.876 84 R CB 1.241 31.558 30.300 0.029 0.000 1.259 84 R HN 0.515 nan 8.270 nan 0.000 0.468 85 V N 1.216 121.145 119.914 0.024 0.000 2.531 85 V HA 0.302 4.422 4.120 0.000 0.000 0.301 85 V C -0.572 175.520 176.094 -0.005 0.000 1.034 85 V CA -0.557 61.750 62.300 0.012 0.000 0.865 85 V CB 1.741 33.569 31.823 0.009 0.000 0.995 85 V HN 0.918 nan 8.190 nan 0.000 0.424 86 D N 2.374 122.765 120.400 -0.015 0.000 2.380 86 D HA 0.168 4.808 4.640 0.000 0.000 0.212 86 D C 0.100 176.385 176.300 -0.024 0.000 1.021 86 D CA 0.919 54.907 54.000 -0.021 0.000 0.884 86 D CB 1.839 42.622 40.800 -0.027 0.000 1.001 86 D HN 0.336 nan 8.370 nan 0.000 0.506 87 V N 0.683 120.581 119.914 -0.026 0.000 2.808 87 V HA 0.661 4.781 4.120 0.000 0.000 0.308 87 V C -0.968 175.114 176.094 -0.021 0.000 1.099 87 V CA -0.996 61.287 62.300 -0.027 0.000 0.920 87 V CB 2.166 33.968 31.823 -0.034 0.000 1.014 87 V HN 0.113 nan 8.190 nan 0.000 0.425 88 A N 3.627 126.435 122.820 -0.019 0.000 2.371 88 A HA 0.937 5.257 4.320 0.000 0.000 0.311 88 A C -1.296 176.284 177.584 -0.006 0.000 1.068 88 A CA -0.597 51.432 52.037 -0.013 0.000 0.744 88 A CB 1.976 20.964 19.000 -0.021 0.000 1.239 88 A HN 0.803 nan 8.150 nan 0.000 0.435 89 V N 2.495 122.414 119.914 0.009 0.000 2.482 89 V HA 0.274 4.394 4.120 0.000 0.000 0.295 89 V C -0.526 175.590 176.094 0.037 0.000 1.026 89 V CA -0.765 61.553 62.300 0.032 0.000 0.856 89 V CB 1.616 33.472 31.823 0.055 0.000 1.001 89 V HN 0.915 nan 8.190 nan 0.000 0.424 90 N N 2.808 121.529 118.700 0.035 0.000 2.439 90 N HA 0.315 5.055 4.740 0.000 0.000 0.243 90 N C 0.310 175.835 175.510 0.025 0.000 1.088 90 N CA -0.235 52.828 53.050 0.022 0.000 0.940 90 N CB 0.865 39.359 38.487 0.011 0.000 1.180 90 N HN 0.705 nan 8.380 nan 0.000 0.505 91 C N 1.067 120.371 119.300 0.007 0.000 3.364 91 C HA 0.375 4.835 4.460 0.000 0.000 0.340 91 C C 1.272 176.239 174.990 -0.037 0.000 1.336 91 C CA -0.418 58.578 59.018 -0.037 0.000 1.778 91 C CB -0.712 26.990 27.740 -0.063 0.000 2.398 91 C HN 0.785 nan 8.230 nan 0.000 0.667 92 A N 1.165 123.978 122.820 -0.011 0.000 2.580 92 A HA 0.466 4.786 4.320 0.000 0.000 0.244 92 A C 0.575 178.156 177.584 -0.005 0.000 1.045 92 A CA 1.499 53.534 52.037 -0.002 0.000 0.761 92 A CB -0.519 18.485 19.000 0.007 0.000 0.962 92 A HN 0.781 nan 8.150 nan 0.000 0.512 93 G N 0.941 109.745 108.800 0.005 0.000 2.601 93 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 93 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 93 G C -0.837 174.092 174.900 0.048 0.000 1.456 93 G CA -0.133 44.982 45.100 0.025 0.000 0.804 93 G HN 1.501 nan 8.290 nan 0.000 0.499 94 I N -2.119 118.499 120.570 0.081 0.000 3.145 94 I HA 0.977 5.147 4.170 0.000 0.000 0.313 94 I C -0.126 176.075 176.117 0.140 0.000 1.122 94 I CA -1.565 59.780 61.300 0.075 0.000 0.987 94 I CB 2.356 40.383 38.000 0.045 0.000 1.236 94 I HN 0.916 nan 8.210 nan 0.000 0.453 95 A N 2.347 125.188 122.820 0.035 0.000 2.401 95 A HA 0.910 5.230 4.320 0.000 0.000 0.310 95 A C -0.745 176.812 177.584 -0.045 0.000 1.075 95 A CA -0.498 51.495 52.037 -0.074 0.000 0.746 95 A CB 1.859 20.693 19.000 -0.277 0.000 1.277 95 A HN 1.472 nan 8.150 nan 0.000 0.425 96 V N -2.038 117.851 119.914 -0.042 0.000 3.049 96 V HA 0.963 5.083 4.120 0.000 0.000 0.309 96 V C -0.336 175.736 176.094 -0.035 0.000 1.148 96 V CA -0.379 61.906 62.300 -0.025 0.000 0.990 96 V CB 1.489 33.321 31.823 0.014 0.000 1.039 96 V HN 2.062 nan 8.190 nan 0.000 0.430 97 A N 2.132 124.926 122.820 -0.043 0.000 2.311 97 A HA 0.912 5.232 4.320 0.000 0.000 0.306 97 A C -0.236 177.320 177.584 -0.046 0.000 1.189 97 A CA -0.022 51.997 52.037 -0.030 0.000 0.791 97 A CB 1.099 20.076 19.000 -0.037 0.000 1.172 97 A HN 1.890 nan 8.150 nan 0.000 0.481 98 S N 2.482 118.166 115.700 -0.026 0.000 2.605 98 S HA 0.360 4.830 4.470 0.000 0.000 0.279 98 S C -0.950 173.687 174.600 0.061 0.000 1.166 98 S CA -0.659 57.481 58.200 -0.101 0.000 0.975 98 S CB 0.545 63.501 63.200 -0.406 0.000 1.111 98 S HN 0.679 nan 8.310 nan 0.000 0.465 99 K N 2.302 122.738 120.400 0.060 0.000 2.355 99 K HA 0.220 4.541 4.320 0.000 0.000 0.270 99 K C 1.295 178.025 176.600 0.218 0.000 1.003 99 K CA -0.100 56.260 56.287 0.122 0.000 0.957 99 K CB 0.356 32.886 32.500 0.049 0.000 0.939 99 K HN 0.632 nan 8.250 nan 0.000 0.482 100 T N 1.044 115.731 114.554 0.222 0.000 2.684 100 T HA -0.196 4.154 4.350 0.000 0.000 0.267 100 T C -0.109 174.751 174.700 0.267 0.000 1.036 100 T CA 1.482 63.714 62.100 0.218 0.000 1.148 100 T CB -0.180 68.765 68.868 0.129 0.000 0.863 100 T HN 0.570 nan 8.240 nan 0.000 0.436 101 Y N 0.406 120.749 120.300 0.071 0.000 2.513 101 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 101 Y C -1.437 174.487 175.900 0.039 0.000 1.055 101 Y CA -1.438 56.691 58.100 0.050 0.000 1.020 101 Y CB 1.456 39.933 38.460 0.030 0.000 1.301 101 Y HN -0.162 nan 8.280 nan 0.000 0.453 102 N N 5.936 124.159 118.700 -0.795 0.000 2.518 102 N HA 0.120 4.860 4.740 0.000 0.000 0.254 102 N C -0.202 174.754 175.510 -0.923 0.000 0.979 102 N CA -0.293 52.390 53.050 -0.612 0.000 0.930 102 N CB 1.797 40.099 38.487 -0.308 0.000 1.152 102 N HN 0.911 nan 8.380 nan 0.000 0.505 103 L N 5.638 126.522 121.223 -0.566 0.000 2.044 103 L HA 0.009 4.349 4.340 0.000 0.000 0.205 103 L C 2.443 179.236 176.870 -0.128 0.000 1.075 103 L CA 2.309 57.016 54.840 -0.222 0.000 0.747 103 L CB -0.729 41.376 42.059 0.075 0.000 0.903 103 L HN 0.627 nan 8.230 nan 0.000 0.435 104 K N -0.170 120.165 120.400 -0.107 0.000 2.103 104 K HA -0.198 4.122 4.320 0.000 0.000 0.207 104 K C 2.246 178.800 176.600 -0.077 0.000 1.048 104 K CA 2.112 58.359 56.287 -0.066 0.000 0.930 104 K CB -0.819 31.649 32.500 -0.053 0.000 0.716 104 K HN 0.536 nan 8.250 nan 0.000 0.444 105 K N -2.089 118.236 120.400 -0.125 0.000 2.356 105 K HA 0.138 4.458 4.320 0.000 0.000 0.195 105 K C 1.010 177.549 176.600 -0.101 0.000 1.037 105 K CA 0.528 56.753 56.287 -0.104 0.000 1.014 105 K CB 0.393 32.826 32.500 -0.112 0.000 0.815 105 K HN 0.561 nan 8.250 nan 0.000 0.507 106 G N 0.781 109.489 108.800 -0.154 0.000 2.198 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 106 G C -0.103 174.769 174.900 -0.046 0.000 1.025 106 G CA 0.766 45.831 45.100 -0.057 0.000 0.769 106 G HN 0.499 nan 8.290 nan 0.000 0.507 107 Q N -0.757 118.922 119.800 -0.202 0.000 2.309 107 Q HA 0.837 5.177 4.340 0.000 0.000 0.264 107 Q C -0.065 175.925 176.000 -0.017 0.000 1.008 107 Q CA 0.225 55.983 55.803 -0.076 0.000 0.853 107 Q CB 1.587 30.273 28.738 -0.085 0.000 1.314 107 Q HN 0.749 nan 8.270 nan 0.000 0.448 108 T N 1.860 116.498 114.554 0.140 0.000 2.797 108 T HA 0.337 4.687 4.350 0.000 0.000 0.279 108 T C -0.357 174.454 174.700 0.185 0.000 0.991 108 T CA -0.443 61.805 62.100 0.245 0.000 0.979 108 T CB 0.592 69.598 68.868 0.231 0.000 0.943 108 T HN 0.729 nan 8.240 nan 0.000 0.444 109 H N 3.173 122.304 119.070 0.102 0.000 3.094 109 H HA 0.035 4.591 4.556 0.000 0.000 0.320 109 H C 0.556 175.928 175.328 0.074 0.000 1.000 109 H CA 0.489 56.587 56.048 0.083 0.000 1.413 109 H CB 0.437 30.256 29.762 0.095 0.000 1.405 109 H HN 0.735 nan 8.280 nan 0.000 0.586 110 T N 2.565 117.281 114.554 0.270 0.000 2.913 110 T HA 0.068 4.418 4.350 0.000 0.000 0.297 110 T C 1.673 176.553 174.700 0.298 0.000 1.029 110 T CA -0.823 61.408 62.100 0.218 0.000 1.104 110 T CB 1.039 69.978 68.868 0.119 0.000 0.964 110 T HN 0.473 nan 8.240 nan 0.000 0.532 111 L N 1.169 122.491 121.223 0.165 0.000 2.012 111 L HA -0.014 4.326 4.340 0.000 0.000 0.210 111 L C 2.426 179.413 176.870 0.195 0.000 1.073 111 L CA 1.883 56.804 54.840 0.136 0.000 0.748 111 L CB -1.067 41.032 42.059 0.068 0.000 0.891 111 L HN 0.719 nan 8.230 nan 0.000 0.431 112 E N -0.453 119.839 120.200 0.152 0.000 2.274 112 E HA -0.151 4.200 4.350 0.000 0.000 0.194 112 E C 1.885 178.579 176.600 0.157 0.000 0.996 112 E CA 0.679 57.159 56.400 0.133 0.000 0.840 112 E CB -0.281 29.470 29.700 0.086 0.000 0.772 112 E HN 0.521 nan 8.360 nan 0.000 0.491 113 D N -0.327 120.193 120.400 0.201 0.000 2.144 113 D HA -0.144 4.497 4.640 0.000 0.000 0.199 113 D C 1.655 178.143 176.300 0.314 0.000 0.984 113 D CA 0.577 54.706 54.000 0.216 0.000 0.834 113 D CB -0.250 40.645 40.800 0.159 0.000 0.955 113 D HN 0.173 nan 8.370 nan 0.000 0.465 114 F N 0.973 121.068 119.950 0.241 0.000 2.128 114 F HA -0.163 4.365 4.527 0.000 0.000 0.295 114 F C 2.475 178.308 175.800 0.056 0.000 1.100 114 F CA 1.172 59.234 58.000 0.103 0.000 1.260 114 F CB -0.043 38.916 39.000 -0.068 0.000 1.009 114 F HN -0.165 nan 8.300 nan 0.000 0.476 115 Q N 0.839 120.779 119.800 0.233 0.000 2.084 115 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 115 Q C 2.459 178.475 176.000 0.026 0.000 0.978 115 Q CA 2.787 58.663 55.803 0.122 0.000 0.844 115 Q CB -0.408 28.407 28.738 0.128 0.000 0.898 115 Q HN 0.366 nan 8.270 nan 0.000 0.426 116 R N -0.410 120.114 120.500 0.040 0.000 2.081 116 R HA -0.050 4.290 4.340 0.000 0.000 0.235 116 R C 2.364 178.656 176.300 -0.014 0.000 1.131 116 R CA 1.737 57.849 56.100 0.020 0.000 0.960 116 R CB -1.571 28.751 30.300 0.037 0.000 0.856 116 R HN 0.249 nan 8.270 nan 0.000 0.436 117 V N 1.127 121.014 119.914 -0.044 0.000 2.379 117 V HA -0.140 3.980 4.120 0.000 0.000 0.245 117 V C 2.626 178.640 176.094 -0.133 0.000 1.044 117 V CA 1.588 63.849 62.300 -0.065 0.000 1.036 117 V CB -0.432 31.359 31.823 -0.054 0.000 0.664 117 V HN 0.496 nan 8.190 nan 0.000 0.453 118 L N -0.213 120.876 121.223 -0.223 0.000 1.989 118 L HA -0.237 4.103 4.340 0.000 0.000 0.211 118 L C 2.438 179.252 176.870 -0.094 0.000 1.071 118 L CA 1.979 56.696 54.840 -0.204 0.000 0.749 118 L CB -0.882 41.051 42.059 -0.209 0.000 0.890 118 L HN 0.339 nan 8.230 nan 0.000 0.431 119 D N -0.286 120.081 120.400 -0.055 0.000 2.106 119 D HA -0.169 4.471 4.640 0.000 0.000 0.191 119 D C 2.231 178.524 176.300 -0.012 0.000 0.997 119 D CA 1.277 55.266 54.000 -0.017 0.000 0.834 119 D CB -0.288 40.512 40.800 0.000 0.000 0.956 119 D HN 0.074 nan 8.370 nan 0.000 0.448 120 V N 0.909 120.813 119.914 -0.016 0.000 2.323 120 V HA -0.170 3.950 4.120 0.000 0.000 0.244 120 V C 1.937 178.020 176.094 -0.018 0.000 1.041 120 V CA 1.519 63.815 62.300 -0.007 0.000 1.025 120 V CB -0.446 31.378 31.823 0.002 0.000 0.656 120 V HN 0.112 nan 8.190 nan 0.000 0.451 121 N N -0.324 118.350 118.700 -0.043 0.000 2.171 121 N HA -0.048 4.692 4.740 0.000 0.000 0.184 121 N C 1.419 176.890 175.510 -0.066 0.000 1.021 121 N CA 1.116 54.126 53.050 -0.067 0.000 0.854 121 N CB -0.154 38.256 38.487 -0.128 0.000 0.994 121 N HN 0.365 nan 8.380 nan 0.000 0.426 122 L N -0.292 120.892 121.223 -0.065 0.000 2.379 122 L HA 0.257 4.597 4.340 0.000 0.000 0.190 122 L C 1.916 178.796 176.870 0.017 0.000 1.111 122 L CA 0.943 55.756 54.840 -0.046 0.000 0.820 122 L CB -0.930 41.078 42.059 -0.085 0.000 1.046 122 L HN 0.021 nan 8.230 nan 0.000 0.485 123 M N -0.132 119.475 119.600 0.013 0.000 2.080 123 M HA -0.139 4.341 4.480 0.000 0.000 0.260 123 M C 2.017 178.375 176.300 0.097 0.000 1.068 123 M CA 2.237 57.577 55.300 0.066 0.000 1.109 123 M CB -1.325 31.297 32.600 0.036 0.000 1.342 123 M HN 0.401 nan 8.290 nan 0.000 0.405 124 G N -0.538 108.290 108.800 0.046 0.000 2.446 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 124 G C 1.386 176.306 174.900 0.033 0.000 1.168 124 G CA 1.610 46.730 45.100 0.033 0.000 0.771 124 G HN 0.509 nan 8.290 nan 0.000 0.551 125 T N 0.478 115.054 114.554 0.036 0.000 2.746 125 T HA -0.118 4.232 4.350 0.000 0.000 0.267 125 T C 1.930 176.667 174.700 0.062 0.000 1.039 125 T CA 1.203 63.323 62.100 0.034 0.000 1.142 125 T CB -0.278 68.606 68.868 0.027 0.000 0.866 125 T HN 0.247 nan 8.240 nan 0.000 0.444 126 F N 2.595 122.528 119.950 -0.028 0.000 2.171 126 F HA -0.082 4.445 4.527 0.000 0.000 0.300 126 F C 2.170 177.959 175.800 -0.017 0.000 1.090 126 F CA 1.088 59.075 58.000 -0.023 0.000 1.293 126 F CB -0.482 38.504 39.000 -0.023 0.000 1.013 126 F HN 0.059 nan 8.300 nan 0.000 0.486 127 N N 0.416 119.118 118.700 0.004 0.000 2.061 127 N HA -0.189 4.551 4.740 0.000 0.000 0.193 127 N C 1.779 177.201 175.510 -0.147 0.000 1.030 127 N CA 2.055 55.060 53.050 -0.075 0.000 0.856 127 N CB -0.562 37.932 38.487 0.012 0.000 1.023 127 N HN 0.217 nan 8.380 nan 0.000 0.424 128 V N 0.743 120.596 119.914 -0.102 0.000 2.358 128 V HA -0.158 3.962 4.120 0.000 0.000 0.246 128 V C 2.269 178.276 176.094 -0.144 0.000 1.047 128 V CA 1.288 63.530 62.300 -0.097 0.000 1.035 128 V CB -0.422 31.369 31.823 -0.053 0.000 0.658 128 V HN 0.318 nan 8.190 nan 0.000 0.452 129 I N 0.581 121.034 120.570 -0.195 0.000 2.179 129 I HA -0.273 3.897 4.170 0.000 0.000 0.242 129 I C 2.824 178.764 176.117 -0.296 0.000 1.088 129 I CA 2.097 63.266 61.300 -0.220 0.000 1.357 129 I CB -0.501 37.368 38.000 -0.219 0.000 1.051 129 I HN 0.374 nan 8.210 nan 0.000 0.409 130 R N 1.604 121.803 120.500 -0.502 0.000 2.092 130 R HA -0.132 4.209 4.340 0.000 0.000 0.231 130 R C 2.069 178.234 176.300 -0.225 0.000 1.119 130 R CA 1.412 57.249 56.100 -0.438 0.000 0.970 130 R CB -0.658 29.258 30.300 -0.640 0.000 0.864 130 R HN 0.339 nan 8.270 nan 0.000 0.440 131 L N 0.761 121.871 121.223 -0.188 0.000 2.095 131 L HA -0.028 4.312 4.340 0.000 0.000 0.204 131 L C 2.598 179.415 176.870 -0.089 0.000 1.080 131 L CA 0.499 55.272 54.840 -0.112 0.000 0.759 131 L CB -0.322 41.683 42.059 -0.090 0.000 0.914 131 L HN 0.068 nan 8.230 nan 0.000 0.439 132 V N 0.096 119.954 119.914 -0.094 0.000 2.667 132 V HA -0.181 3.940 4.120 0.000 0.000 0.252 132 V C 2.606 178.662 176.094 -0.063 0.000 1.065 132 V CA 1.573 63.834 62.300 -0.066 0.000 1.083 132 V CB 0.030 31.818 31.823 -0.058 0.000 0.692 132 V HN 0.411 nan 8.190 nan 0.000 0.468 133 A N 0.047 122.818 122.820 -0.083 0.000 1.933 133 A HA -0.069 4.251 4.320 0.000 0.000 0.218 133 A C 2.327 179.881 177.584 -0.050 0.000 1.175 133 A CA 1.851 53.848 52.037 -0.066 0.000 0.628 133 A CB -1.226 17.726 19.000 -0.079 0.000 0.814 133 A HN 0.618 nan 8.150 nan 0.000 0.444 134 G N -0.632 108.135 108.800 -0.055 0.000 2.422 134 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 134 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 134 G C 1.383 176.265 174.900 -0.030 0.000 1.140 134 G CA 0.879 45.955 45.100 -0.039 0.000 0.775 134 G HN 0.507 nan 8.290 nan 0.000 0.545 135 E N 0.372 120.553 120.200 -0.032 0.000 2.072 135 E HA -0.025 4.326 4.350 0.000 0.000 0.191 135 E C 2.562 179.151 176.600 -0.017 0.000 0.985 135 E CA 0.684 57.071 56.400 -0.022 0.000 0.801 135 E CB -0.337 29.351 29.700 -0.020 0.000 0.750 135 E HN 0.456 nan 8.360 nan 0.000 0.452 136 M N 0.210 119.796 119.600 -0.022 0.000 2.296 136 M HA -0.027 4.453 4.480 0.000 0.000 0.265 136 M C 2.184 178.475 176.300 -0.015 0.000 1.064 136 M CA 1.304 56.593 55.300 -0.018 0.000 1.109 136 M CB -0.289 32.298 32.600 -0.022 0.000 1.396 136 M HN 0.088 nan 8.290 nan 0.000 0.430 137 G N -0.285 108.505 108.800 -0.017 0.000 2.498 137 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 137 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 137 G C 1.525 176.420 174.900 -0.010 0.000 1.119 137 G CA 1.101 46.193 45.100 -0.014 0.000 0.766 137 G HN 0.576 nan 8.290 nan 0.000 0.552 138 Q N 0.159 119.953 119.800 -0.009 0.000 2.432 138 Q HA 0.175 4.515 4.340 0.000 0.000 0.205 138 Q C 1.158 177.156 176.000 -0.004 0.000 0.945 138 Q CA 0.146 55.945 55.803 -0.006 0.000 0.924 138 Q CB -0.392 28.343 28.738 -0.006 0.000 1.016 138 Q HN 0.477 nan 8.270 nan 0.000 0.503 139 N N 1.475 120.172 118.700 -0.004 0.000 2.518 139 N HA 0.399 5.139 4.740 0.000 0.000 0.266 139 N C -0.103 175.406 175.510 -0.002 0.000 1.196 139 N CA 0.626 53.675 53.050 -0.002 0.000 0.947 139 N CB 0.766 39.251 38.487 -0.003 0.000 1.098 139 N HN 0.683 nan 8.380 nan 0.000 0.450 140 E N 1.759 121.959 120.200 -0.000 0.000 2.384 140 E HA 0.219 4.569 4.350 0.000 0.000 0.266 140 E C -2.311 174.289 176.600 -0.001 0.000 1.012 140 E CA -1.467 54.933 56.400 -0.000 0.000 0.901 140 E CB -0.623 29.078 29.700 0.001 0.000 0.967 140 E HN 0.322 nan 8.360 nan 0.000 0.435 141 P HA 0.124 nan 4.420 nan 0.000 0.269 141 P C -0.518 176.783 177.300 0.001 0.000 1.209 141 P CA -0.174 62.927 63.100 0.000 0.000 0.776 141 P CB 0.696 32.397 31.700 0.002 0.000 0.876 142 D N 0.840 121.240 120.400 0.001 0.000 2.398 142 D HA 0.112 4.753 4.640 0.000 0.000 0.264 142 D C 1.625 177.927 176.300 0.003 0.000 1.263 142 D CA -0.063 53.938 54.000 0.001 0.000 1.037 142 D CB -0.821 39.979 40.800 -0.000 0.000 1.101 142 D HN 0.321 nan 8.370 nan 0.000 0.551 143 Q N -0.836 118.965 119.800 0.002 0.000 2.297 143 Q HA 0.035 4.375 4.340 0.000 0.000 0.208 143 Q C 2.026 178.030 176.000 0.006 0.000 0.981 143 Q CA 1.981 57.786 55.803 0.003 0.000 0.876 143 Q CB -1.319 27.420 28.738 0.001 0.000 0.921 143 Q HN 0.736 nan 8.270 nan 0.000 0.446 144 G N -1.853 106.952 108.800 0.009 0.000 3.042 144 G HA2 0.395 4.355 3.960 0.000 0.000 0.212 144 G HA3 0.395 4.355 3.960 0.000 0.000 0.212 144 G C 1.262 176.173 174.900 0.019 0.000 1.166 144 G CA 0.487 45.597 45.100 0.017 0.000 0.767 144 G HN 1.609 nan 8.290 nan 0.000 0.546 145 G N -0.759 108.048 108.800 0.012 0.000 2.136 145 G HA2 -0.278 3.683 3.960 0.000 0.000 0.242 145 G HA3 -0.278 3.683 3.960 0.000 0.000 0.242 145 G C 0.171 175.076 174.900 0.008 0.000 0.989 145 G CA 0.419 45.525 45.100 0.011 0.000 0.682 145 G HN 0.736 nan 8.290 nan 0.000 0.522 146 Q N -0.538 119.266 119.800 0.007 0.000 2.241 146 Q HA 0.642 4.983 4.340 0.000 0.000 0.254 146 Q C 1.343 177.342 176.000 -0.002 0.000 0.917 146 Q CA -0.857 54.948 55.803 0.003 0.000 0.919 146 Q CB 0.576 29.317 28.738 0.004 0.000 1.237 146 Q HN 0.398 nan 8.270 nan 0.000 0.434 147 R N 1.797 122.294 120.500 -0.005 0.000 2.307 147 R HA 0.305 4.645 4.340 0.000 0.000 0.200 147 R C 0.018 176.311 176.300 -0.011 0.000 0.893 147 R CA 0.386 56.482 56.100 -0.007 0.000 1.042 147 R CB 1.268 31.563 30.300 -0.008 0.000 1.059 147 R HN 0.717 nan 8.270 nan 0.000 0.530 148 G N -0.224 108.568 108.800 -0.013 0.000 2.489 148 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 148 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 148 G C -1.793 173.095 174.900 -0.020 0.000 1.487 148 G CA -0.540 44.550 45.100 -0.018 0.000 0.795 148 G HN -0.095 nan 8.290 nan 0.000 0.513 149 V N 0.838 120.737 119.914 -0.023 0.000 2.623 149 V HA 0.581 4.701 4.120 0.000 0.000 0.304 149 V C -0.370 175.708 176.094 -0.027 0.000 1.054 149 V CA -0.557 61.728 62.300 -0.026 0.000 0.882 149 V CB 1.585 33.391 31.823 -0.029 0.000 1.002 149 V HN 0.687 nan 8.190 nan 0.000 0.424 150 I N 5.597 126.151 120.570 -0.026 0.000 2.406 150 I HA 0.558 4.728 4.170 0.000 0.000 0.290 150 I C -0.800 175.305 176.117 -0.019 0.000 0.999 150 I CA -0.446 60.840 61.300 -0.023 0.000 1.124 150 I CB 1.908 39.892 38.000 -0.026 0.000 1.289 150 I HN 0.451 nan 8.210 nan 0.000 0.441 151 I N 5.906 126.468 120.570 -0.014 0.000 2.418 151 I HA 0.357 4.527 4.170 0.000 0.000 0.287 151 I C -0.550 175.577 176.117 0.017 0.000 1.008 151 I CA -0.485 60.809 61.300 -0.010 0.000 1.104 151 I CB 1.572 39.553 38.000 -0.033 0.000 1.264 151 I HN 0.585 nan 8.210 nan 0.000 0.438 152 N N 3.038 121.751 118.700 0.022 0.000 2.477 152 N HA 0.561 5.301 4.740 0.000 0.000 0.284 152 N C -0.953 174.595 175.510 0.063 0.000 1.182 152 N CA -0.717 52.353 53.050 0.033 0.000 0.949 152 N CB 1.466 39.964 38.487 0.018 0.000 1.204 152 N HN 0.436 nan 8.380 nan 0.000 0.526 153 T N 0.617 115.201 114.554 0.051 0.000 2.809 153 T HA 0.563 4.913 4.350 0.000 0.000 0.296 153 T C 0.174 174.866 174.700 -0.014 0.000 1.015 153 T CA -0.582 61.553 62.100 0.058 0.000 0.954 153 T CB 1.222 70.100 68.868 0.018 0.000 0.950 153 T HN 0.597 nan 8.240 nan 0.000 0.450 154 A N 2.964 125.779 122.820 -0.009 0.000 3.748 154 A HA 0.946 5.267 4.320 0.000 0.000 0.180 154 A C 0.569 178.107 177.584 -0.075 0.000 1.758 154 A CA -0.342 51.647 52.037 -0.081 0.000 1.736 154 A CB 0.118 19.069 19.000 -0.081 0.000 1.559 154 A HN 0.881 nan 8.150 nan 0.000 0.575 155 S N -3.309 112.357 115.700 -0.057 0.000 2.680 155 S HA 0.254 4.724 4.470 0.000 0.000 0.284 155 S C 0.339 174.973 174.600 0.056 0.000 1.055 155 S CA 0.109 58.329 58.200 0.033 0.000 0.849 155 S CB 0.578 63.817 63.200 0.065 0.000 1.068 155 S HN 1.861 nan 8.310 nan 0.000 0.453 156 V N 1.931 121.941 119.914 0.161 0.000 2.867 156 V HA 0.172 4.292 4.120 0.000 0.000 0.260 156 V C 2.355 178.538 176.094 0.148 0.000 1.099 156 V CA 2.110 64.549 62.300 0.231 0.000 1.122 156 V CB -1.603 30.355 31.823 0.226 0.000 0.708 156 V HN 1.212 nan 8.190 nan 0.000 0.490 157 A N 0.602 123.487 122.820 0.108 0.000 2.125 157 A HA 0.155 4.475 4.320 0.000 0.000 0.219 157 A C 2.425 179.979 177.584 -0.049 0.000 1.156 157 A CA 1.683 53.777 52.037 0.094 0.000 0.671 157 A CB -0.769 18.376 19.000 0.240 0.000 0.794 157 A HN 0.980 nan 8.150 nan 0.000 0.459 158 A N -1.284 121.389 122.820 -0.245 0.000 2.019 158 A HA 0.045 4.365 4.320 0.000 0.000 0.219 158 A C 1.768 179.022 177.584 -0.550 0.000 1.164 158 A CA 1.504 53.227 52.037 -0.525 0.000 0.644 158 A CB -0.519 17.932 19.000 -0.914 0.000 0.805 158 A HN 0.577 nan 8.150 nan 0.000 0.449 159 F N -1.670 118.301 119.950 0.035 0.000 2.637 159 F HA 0.224 4.751 4.527 0.000 0.000 0.284 159 F C 0.548 176.373 175.800 0.041 0.000 1.105 159 F CA 0.056 58.077 58.000 0.034 0.000 1.356 159 F CB 0.545 39.565 39.000 0.033 0.000 1.096 159 F HN 0.053 nan 8.300 nan 0.000 0.616 160 E N 0.531 120.854 120.200 0.205 0.000 4.052 160 E HA 0.252 4.602 4.350 0.000 0.000 0.219 160 E C 0.207 176.872 176.600 0.108 0.000 1.166 160 E CA -0.308 56.176 56.400 0.140 0.000 1.338 160 E CB 0.768 30.547 29.700 0.131 0.000 1.212 160 E HN 0.166 nan 8.360 nan 0.000 0.432 161 G N 1.149 110.005 108.800 0.093 0.000 2.353 161 G HA2 -0.007 3.953 3.960 0.000 0.000 0.239 161 G HA3 -0.007 3.953 3.960 0.000 0.000 0.239 161 G C 0.023 174.977 174.900 0.090 0.000 1.295 161 G CA -0.179 44.978 45.100 0.096 0.000 0.884 161 G HN 0.178 nan 8.290 nan 0.000 0.537 162 Q N 0.175 120.028 119.800 0.089 0.000 2.199 162 Q HA 0.325 4.665 4.340 0.000 0.000 0.232 162 Q C 0.199 176.245 176.000 0.076 0.000 0.969 162 Q CA -0.977 54.871 55.803 0.075 0.000 0.925 162 Q CB 1.633 30.409 28.738 0.063 0.000 1.198 162 Q HN 0.336 nan 8.270 nan 0.000 0.494 163 V N 1.140 121.094 119.914 0.067 0.000 2.644 163 V HA 0.016 4.136 4.120 0.000 0.000 0.305 163 V C 1.312 177.446 176.094 0.066 0.000 1.053 163 V CA 2.107 64.447 62.300 0.066 0.000 1.186 163 V CB -0.054 31.801 31.823 0.054 0.000 0.895 163 V HN 1.134 nan 8.190 nan 0.000 0.490 164 G N 3.619 112.468 108.800 0.083 0.000 2.241 164 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 164 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 164 G C 0.563 175.533 174.900 0.116 0.000 0.998 164 G CA 0.401 45.552 45.100 0.085 0.000 0.621 164 G HN 0.657 nan 8.290 nan 0.000 0.519 165 Q N 0.160 120.032 119.800 0.121 0.000 2.222 165 Q HA 0.589 4.929 4.340 0.000 0.000 0.206 165 Q C 2.464 178.578 176.000 0.190 0.000 0.877 165 Q CA 0.456 56.349 55.803 0.150 0.000 0.958 165 Q CB 0.425 29.246 28.738 0.138 0.000 1.075 165 Q HN 0.666 nan 8.270 nan 0.000 0.483 166 A N 1.140 124.082 122.820 0.204 0.000 1.883 166 A HA -0.227 4.093 4.320 0.000 0.000 0.217 166 A C 2.230 179.954 177.584 0.233 0.000 1.186 166 A CA 1.953 54.113 52.037 0.204 0.000 0.624 166 A CB -0.555 18.558 19.000 0.188 0.000 0.822 166 A HN 0.454 nan 8.150 nan 0.000 0.444 167 A N -1.860 121.111 122.820 0.251 0.000 1.873 167 A HA -0.075 4.246 4.320 0.000 0.000 0.215 167 A C 2.176 179.701 177.584 -0.098 0.000 1.186 167 A CA 1.660 53.666 52.037 -0.052 0.000 0.616 167 A CB -0.875 18.131 19.000 0.010 0.000 0.823 167 A HN 0.685 nan 8.150 nan 0.000 0.442 168 Y N 1.155 121.417 120.300 -0.065 0.000 2.128 168 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 168 Y C 2.843 178.698 175.900 -0.075 0.000 1.154 168 Y CA 1.819 59.876 58.100 -0.071 0.000 1.149 168 Y CB -0.442 38.002 38.460 -0.025 0.000 0.976 168 Y HN 0.298 nan 8.280 nan 0.000 0.505 169 S N -0.033 115.707 115.700 0.065 0.000 2.383 169 S HA -0.225 4.245 4.470 0.000 0.000 0.229 169 S C 2.238 176.776 174.600 -0.103 0.000 1.030 169 S CA 0.978 59.160 58.200 -0.029 0.000 1.002 169 S CB -0.761 62.470 63.200 0.051 0.000 0.829 169 S HN 0.636 nan 8.310 nan 0.000 0.467 170 A N 1.668 124.447 122.820 -0.067 0.000 1.877 170 A HA -0.130 4.190 4.320 0.000 0.000 0.216 170 A C 2.388 179.876 177.584 -0.159 0.000 1.186 170 A CA 2.157 54.155 52.037 -0.065 0.000 0.620 170 A CB -1.086 17.919 19.000 0.007 0.000 0.822 170 A HN 0.643 nan 8.150 nan 0.000 0.443 171 S N -0.584 114.966 115.700 -0.250 0.000 2.368 171 S HA -0.132 4.338 4.470 0.000 0.000 0.224 171 S C 1.823 176.263 174.600 -0.267 0.000 1.029 171 S CA 1.395 59.439 58.200 -0.260 0.000 0.988 171 S CB -0.219 62.807 63.200 -0.290 0.000 0.838 171 S HN 0.414 nan 8.310 nan 0.000 0.462 172 K N 1.316 121.503 120.400 -0.354 0.000 2.167 172 K HA 0.187 4.508 4.320 0.000 0.000 0.203 172 K C 2.328 178.763 176.600 -0.275 0.000 1.052 172 K CA 1.061 57.141 56.287 -0.345 0.000 0.956 172 K CB -1.240 30.986 32.500 -0.456 0.000 0.735 172 K HN 0.533 nan 8.250 nan 0.000 0.451 173 G N 0.841 109.490 108.800 -0.252 0.000 2.422 173 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 173 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 173 G C 1.653 176.464 174.900 -0.148 0.000 1.140 173 G CA 0.969 45.934 45.100 -0.224 0.000 0.775 173 G HN 0.397 nan 8.290 nan 0.000 0.545 174 G N 1.260 109.983 108.800 -0.129 0.000 2.418 174 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 174 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 174 G C 1.661 176.511 174.900 -0.083 0.000 1.158 174 G CA 0.869 45.911 45.100 -0.096 0.000 0.771 174 G HN 0.310 nan 8.290 nan 0.000 0.545 175 I N 0.918 121.429 120.570 -0.099 0.000 2.179 175 I HA -0.120 4.050 4.170 0.000 0.000 0.242 175 I C 2.963 179.050 176.117 -0.050 0.000 1.088 175 I CA 0.724 61.985 61.300 -0.065 0.000 1.357 175 I CB -1.247 36.706 38.000 -0.078 0.000 1.051 175 I HN 0.029 nan 8.210 nan 0.000 0.409 176 V N 1.494 121.357 119.914 -0.085 0.000 2.287 176 V HA -0.235 3.885 4.120 0.000 0.000 0.248 176 V C 2.722 178.810 176.094 -0.011 0.000 1.053 176 V CA 2.249 64.522 62.300 -0.044 0.000 1.027 176 V CB -1.459 30.301 31.823 -0.105 0.000 0.646 176 V HN 0.528 nan 8.190 nan 0.000 0.447 177 G N 0.302 109.084 108.800 -0.031 0.000 2.422 177 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 177 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 177 G C 1.481 176.376 174.900 -0.008 0.000 1.146 177 G CA 1.166 46.258 45.100 -0.014 0.000 0.769 177 G HN 0.650 nan 8.290 nan 0.000 0.547 178 M N -0.387 119.206 119.600 -0.012 0.000 2.561 178 M HA 0.287 4.767 4.480 0.000 0.000 0.238 178 M C 1.871 178.187 176.300 0.026 0.000 1.131 178 M CA 0.965 56.267 55.300 0.003 0.000 1.046 178 M CB -0.297 32.303 32.600 -0.000 0.000 1.532 178 M HN -0.099 nan 8.290 nan 0.000 0.497 179 T N 2.219 116.786 114.554 0.021 0.000 2.708 179 T HA -0.114 4.236 4.350 0.000 0.000 0.266 179 T C 1.694 176.404 174.700 0.018 0.000 1.037 179 T CA 1.764 63.878 62.100 0.024 0.000 1.146 179 T CB -0.219 68.663 68.868 0.023 0.000 0.865 179 T HN 0.419 nan 8.240 nan 0.000 0.435 180 L N 2.609 123.840 121.223 0.014 0.000 2.005 180 L HA 0.048 4.388 4.340 0.000 0.000 0.207 180 L C -0.809 176.066 176.870 0.008 0.000 1.072 180 L CA 1.788 56.631 54.840 0.006 0.000 0.744 180 L CB -1.335 40.726 42.059 0.005 0.000 0.895 180 L HN 0.107 nan 8.230 nan 0.000 0.433 181 P HA -0.175 nan 4.420 nan 0.000 0.216 181 P C 2.089 179.407 177.300 0.030 0.000 1.150 181 P CA 1.796 64.906 63.100 0.016 0.000 0.837 181 P CB -0.054 31.654 31.700 0.013 0.000 0.786 182 I N 0.009 120.607 120.570 0.046 0.000 2.252 182 I HA -0.194 3.977 4.170 0.000 0.000 0.245 182 I C 2.624 178.757 176.117 0.026 0.000 1.102 182 I CA 1.327 62.663 61.300 0.060 0.000 1.385 182 I CB -0.852 37.202 38.000 0.089 0.000 1.064 182 I HN -0.096 nan 8.210 nan 0.000 0.414 183 A N 1.021 123.848 122.820 0.011 0.000 1.908 183 A HA -0.221 4.099 4.320 0.000 0.000 0.218 183 A C 2.385 179.964 177.584 -0.010 0.000 1.181 183 A CA 1.601 53.633 52.037 -0.007 0.000 0.627 183 A CB -0.559 18.429 19.000 -0.020 0.000 0.818 183 A HN 0.320 nan 8.150 nan 0.000 0.445 184 R N -0.460 120.038 120.500 -0.004 0.000 2.073 184 R HA -0.112 4.228 4.340 0.000 0.000 0.234 184 R C 1.753 178.053 176.300 0.002 0.000 1.134 184 R CA 1.411 57.508 56.100 -0.005 0.000 0.952 184 R CB -0.435 29.864 30.300 -0.002 0.000 0.850 184 R HN 0.434 nan 8.270 nan 0.000 0.433 185 D N 0.616 121.023 120.400 0.012 0.000 2.133 185 D HA -0.154 4.486 4.640 0.000 0.000 0.195 185 D C 1.640 177.944 176.300 0.008 0.000 0.997 185 D CA 1.295 55.305 54.000 0.017 0.000 0.840 185 D CB 0.032 40.853 40.800 0.035 0.000 0.947 185 D HN 0.207 nan 8.370 nan 0.000 0.452 186 L N -0.264 120.960 121.223 0.002 0.000 2.585 186 L HA 0.264 4.605 4.340 0.000 0.000 0.226 186 L C 2.223 179.088 176.870 -0.009 0.000 1.113 186 L CA 0.057 54.894 54.840 -0.005 0.000 0.876 186 L CB -0.012 42.041 42.059 -0.011 0.000 1.072 186 L HN -0.087 nan 8.230 nan 0.000 0.468 187 A N 1.615 124.429 122.820 -0.011 0.000 1.892 187 A HA -0.153 4.168 4.320 0.000 0.000 0.218 187 A C -0.100 177.480 177.584 -0.008 0.000 1.188 187 A CA 1.765 53.793 52.037 -0.014 0.000 0.631 187 A CB -1.744 17.245 19.000 -0.018 0.000 0.822 187 A HN 0.284 nan 8.150 nan 0.000 0.447 188 P HA -0.084 nan 4.420 nan 0.000 0.225 188 P C 1.010 178.309 177.300 -0.002 0.000 1.148 188 P CA 1.055 64.154 63.100 -0.001 0.000 0.779 188 P CB -0.182 31.518 31.700 -0.000 0.000 0.780 189 I N -6.730 113.838 120.570 -0.004 0.000 3.974 189 I HA 0.514 4.684 4.170 0.000 0.000 0.334 189 I C 0.762 176.876 176.117 -0.006 0.000 1.437 189 I CA 0.069 61.366 61.300 -0.005 0.000 1.113 189 I CB -0.376 37.620 38.000 -0.007 0.000 1.063 189 I HN -0.027 nan 8.210 nan 0.000 0.400 190 G N 2.803 111.600 108.800 -0.006 0.000 2.182 190 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 190 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 190 G C -0.220 174.674 174.900 -0.010 0.000 1.042 190 G CA 0.082 45.179 45.100 -0.005 0.000 0.775 190 G HN 0.509 nan 8.290 nan 0.000 0.501 191 I N 0.773 121.334 120.570 -0.014 0.000 2.354 191 I HA 0.365 4.536 4.170 0.000 0.000 0.286 191 I C 0.937 177.041 176.117 -0.022 0.000 1.007 191 I CA -0.830 60.459 61.300 -0.018 0.000 1.167 191 I CB 0.991 38.979 38.000 -0.021 0.000 1.320 191 I HN 0.042 nan 8.210 nan 0.000 0.458 192 R N 4.628 125.113 120.500 -0.024 0.000 2.539 192 R HA 0.577 4.917 4.340 0.000 0.000 0.275 192 R C -0.902 175.381 176.300 -0.029 0.000 1.077 192 R CA -0.517 55.565 56.100 -0.032 0.000 1.097 192 R CB 1.452 31.732 30.300 -0.034 0.000 1.018 192 R HN 0.323 nan 8.270 nan 0.000 0.483 193 V N 4.509 124.406 119.914 -0.029 0.000 2.525 193 V HA 0.397 4.517 4.120 0.000 0.000 0.299 193 V C -0.310 175.772 176.094 -0.020 0.000 1.034 193 V CA -0.643 61.645 62.300 -0.019 0.000 0.863 193 V CB 1.634 33.452 31.823 -0.009 0.000 0.999 193 V HN 0.654 nan 8.190 nan 0.000 0.423 194 M N 2.805 122.395 119.600 -0.017 0.000 2.619 194 M HA 0.640 5.121 4.480 0.000 0.000 0.297 194 M C -0.513 175.784 176.300 -0.004 0.000 1.229 194 M CA -0.300 54.991 55.300 -0.016 0.000 0.860 194 M CB 2.623 35.206 32.600 -0.029 0.000 1.741 194 M HN 0.587 nan 8.290 nan 0.000 0.462 195 T N 2.273 116.832 114.554 0.008 0.000 2.916 195 T HA 0.727 5.077 4.350 0.000 0.000 0.298 195 T C -0.587 174.134 174.700 0.035 0.000 1.031 195 T CA -0.437 61.677 62.100 0.024 0.000 0.993 195 T CB 1.746 70.634 68.868 0.034 0.000 1.045 195 T HN 0.459 nan 8.240 nan 0.000 0.454 196 I N 2.189 122.788 120.570 0.048 0.000 2.377 196 I HA 0.627 4.797 4.170 0.000 0.000 0.293 196 I C 0.177 176.365 176.117 0.119 0.000 0.987 196 I CA -0.975 60.367 61.300 0.071 0.000 1.185 196 I CB 1.617 39.634 38.000 0.029 0.000 1.341 196 I HN 0.694 nan 8.210 nan 0.000 0.455 197 A N 8.098 131.003 122.820 0.141 0.000 2.654 197 A HA 0.638 4.958 4.320 0.000 0.000 0.345 197 A C -2.589 175.102 177.584 0.178 0.000 1.368 197 A CA -1.552 50.580 52.037 0.158 0.000 0.895 197 A CB -0.295 18.853 19.000 0.247 0.000 1.143 197 A HN 0.322 nan 8.150 nan 0.000 0.490 198 P HA 0.237 nan 4.420 nan 0.000 0.271 198 P C 1.003 178.463 177.300 0.267 0.000 1.218 198 P CA 0.283 63.495 63.100 0.188 0.000 0.780 198 P CB 1.358 33.008 31.700 -0.083 0.000 0.901 199 G N 2.425 111.445 108.800 0.366 0.000 2.672 199 G HA2 0.226 4.186 3.960 0.000 0.000 0.200 199 G HA3 0.226 4.186 3.960 0.000 0.000 0.200 199 G C -0.549 174.505 174.900 0.257 0.000 1.819 199 G CA -0.199 45.050 45.100 0.248 0.000 0.902 199 G HN 0.401 nan 8.290 nan 0.000 0.512 200 L N 0.472 121.797 121.223 0.170 0.000 2.298 200 L HA 0.560 4.900 4.340 0.000 0.000 0.284 200 L C -1.396 175.496 176.870 0.036 0.000 1.013 200 L CA -0.456 54.447 54.840 0.105 0.000 0.824 200 L CB 1.761 43.813 42.059 -0.012 0.000 1.221 200 L HN 0.122 nan 8.230 nan 0.000 0.418 201 F N 0.153 120.095 119.950 -0.014 0.000 2.563 201 F HA 0.506 5.033 4.527 0.000 0.000 0.316 201 F C 0.950 176.735 175.800 -0.024 0.000 1.076 201 F CA -0.712 57.279 58.000 -0.015 0.000 0.921 201 F CB 2.173 41.164 39.000 -0.015 0.000 1.209 201 F HN 0.411 nan 8.300 nan 0.000 0.462 202 G N 1.759 110.620 108.800 0.102 0.000 3.102 202 G HA2 0.362 4.322 3.960 0.000 0.000 0.264 202 G HA3 0.362 4.322 3.960 0.000 0.000 0.264 202 G C 0.088 175.037 174.900 0.082 0.000 0.788 202 G CA -0.099 45.036 45.100 0.058 0.000 2.029 202 G HN 0.651 nan 8.290 nan 0.000 0.608 203 T N -1.360 113.242 114.554 0.081 0.000 2.897 203 T HA 0.483 4.833 4.350 0.000 0.000 0.278 203 T C -1.411 173.300 174.700 0.018 0.000 0.981 203 T CA -1.811 60.313 62.100 0.039 0.000 0.973 203 T CB 2.329 71.204 68.868 0.012 0.000 1.092 203 T HN -0.090 nan 8.240 nan 0.000 0.543 204 P HA -0.101 nan 4.420 nan 0.000 0.217 204 P C 1.639 178.937 177.300 -0.004 0.000 1.148 204 P CA 0.368 63.467 63.100 -0.001 0.000 0.834 204 P CB -0.115 31.581 31.700 -0.007 0.000 0.783 205 L N -1.362 119.857 121.223 -0.007 0.000 2.089 205 L HA -0.183 4.157 4.340 0.000 0.000 0.213 205 L C 1.952 178.816 176.870 -0.010 0.000 1.079 205 L CA 2.018 56.849 54.840 -0.015 0.000 0.758 205 L CB -1.089 40.958 42.059 -0.021 0.000 0.891 205 L HN -0.013 nan 8.230 nan 0.000 0.433 206 L N -2.868 118.357 121.223 0.003 0.000 2.547 206 L HA 0.061 4.401 4.340 0.000 0.000 0.218 206 L C 2.137 179.010 176.870 0.005 0.000 1.048 206 L CA 0.851 55.693 54.840 0.004 0.000 0.859 206 L CB -0.972 41.093 42.059 0.010 0.000 1.128 206 L HN 0.201 nan 8.230 nan 0.000 0.483 207 T N -2.153 112.405 114.554 0.007 0.000 2.929 207 T HA -0.130 4.220 4.350 0.000 0.000 0.271 207 T C 1.711 176.412 174.700 0.002 0.000 1.085 207 T CA 1.266 63.368 62.100 0.004 0.000 1.125 207 T CB -0.460 68.412 68.868 0.006 0.000 0.874 207 T HN 0.366 nan 8.240 nan 0.000 0.494 208 S N 0.432 116.133 115.700 0.001 0.000 2.631 208 S HA 0.356 4.826 4.470 0.000 0.000 0.217 208 S C 0.412 175.012 174.600 -0.001 0.000 0.958 208 S CA -0.705 57.494 58.200 -0.001 0.000 0.920 208 S CB -0.714 62.483 63.200 -0.004 0.000 0.776 208 S HN 0.476 nan 8.310 nan 0.000 0.517 209 L N 1.464 122.688 121.223 0.003 0.000 2.399 209 L HA 0.503 4.843 4.340 0.000 0.000 0.265 209 L C -2.352 174.524 176.870 0.010 0.000 1.089 209 L CA -2.758 52.086 54.840 0.007 0.000 0.802 209 L CB 0.116 42.183 42.059 0.013 0.000 1.180 209 L HN -0.068 nan 8.230 nan 0.000 0.454 210 P HA -0.080 nan 4.420 nan 0.000 0.265 210 P C 0.360 177.671 177.300 0.018 0.000 1.187 210 P CA 0.110 63.216 63.100 0.011 0.000 0.766 210 P CB 0.487 32.191 31.700 0.008 0.000 0.820 211 E N 3.166 123.375 120.200 0.014 0.000 2.097 211 E HA -0.302 4.048 4.350 0.000 0.000 0.196 211 E C 1.941 178.559 176.600 0.030 0.000 1.000 211 E CA 2.104 58.514 56.400 0.018 0.000 0.804 211 E CB -0.272 29.435 29.700 0.011 0.000 0.740 211 E HN 0.337 nan 8.360 nan 0.000 0.454 212 K N 0.638 121.055 120.400 0.027 0.000 2.057 212 K HA -0.083 4.238 4.320 0.000 0.000 0.207 212 K C 2.161 178.809 176.600 0.080 0.000 1.049 212 K CA 1.553 57.863 56.287 0.038 0.000 0.931 212 K CB -1.154 31.352 32.500 0.010 0.000 0.714 212 K HN 0.130 nan 8.250 nan 0.000 0.440 213 V N 1.390 121.347 119.914 0.071 0.000 2.358 213 V HA -0.265 3.856 4.120 0.000 0.000 0.246 213 V C 2.637 178.806 176.094 0.126 0.000 1.047 213 V CA 2.029 64.403 62.300 0.124 0.000 1.035 213 V CB -0.579 31.294 31.823 0.083 0.000 0.658 213 V HN 0.559 nan 8.190 nan 0.000 0.452 214 R N 0.427 120.967 120.500 0.066 0.000 2.080 214 R HA -0.182 4.158 4.340 0.000 0.000 0.236 214 R C 2.249 178.572 176.300 0.039 0.000 1.137 214 R CA 1.831 57.953 56.100 0.036 0.000 0.943 214 R CB -0.645 29.665 30.300 0.017 0.000 0.846 214 R HN 0.509 nan 8.270 nan 0.000 0.431 215 N N 0.634 119.369 118.700 0.058 0.000 2.094 215 N HA -0.201 4.539 4.740 0.000 0.000 0.191 215 N C 1.488 177.059 175.510 0.102 0.000 1.023 215 N CA 1.198 54.286 53.050 0.063 0.000 0.857 215 N CB -0.477 38.051 38.487 0.068 0.000 1.013 215 N HN 0.131 nan 8.380 nan 0.000 0.426 216 F N 1.443 121.388 119.950 -0.009 0.000 2.102 216 F HA -0.002 4.525 4.527 0.000 0.000 0.298 216 F C 2.037 177.833 175.800 -0.007 0.000 1.105 216 F CA 0.944 58.941 58.000 -0.006 0.000 1.239 216 F CB -0.573 38.424 39.000 -0.005 0.000 0.991 216 F HN -0.055 nan 8.300 nan 0.000 0.474 217 L N -0.059 121.054 121.223 -0.183 0.000 2.017 217 L HA -0.196 4.144 4.340 0.000 0.000 0.208 217 L C 2.817 179.556 176.870 -0.218 0.000 1.073 217 L CA 1.324 56.000 54.840 -0.273 0.000 0.745 217 L CB -1.195 40.801 42.059 -0.105 0.000 0.894 217 L HN 0.232 nan 8.230 nan 0.000 0.432 218 A N 0.022 122.766 122.820 -0.126 0.000 1.908 218 A HA -0.260 4.060 4.320 0.000 0.000 0.218 218 A C 2.488 180.005 177.584 -0.112 0.000 1.181 218 A CA 2.080 54.051 52.037 -0.109 0.000 0.627 218 A CB -0.865 18.093 19.000 -0.070 0.000 0.818 218 A HN 0.545 nan 8.150 nan 0.000 0.445 219 S N -0.388 115.248 115.700 -0.108 0.000 2.465 219 S HA -0.211 4.259 4.470 0.000 0.000 0.241 219 S C 1.633 176.159 174.600 -0.123 0.000 1.000 219 S CA 1.427 59.580 58.200 -0.078 0.000 0.964 219 S CB -0.476 62.717 63.200 -0.012 0.000 0.763 219 S HN 0.685 nan 8.310 nan 0.000 0.512 220 Q N 0.509 120.180 119.800 -0.215 0.000 2.398 220 Q HA 0.213 4.553 4.340 0.000 0.000 0.204 220 Q C 0.074 176.010 176.000 -0.108 0.000 0.932 220 Q CA 0.254 55.941 55.803 -0.193 0.000 0.916 220 Q CB 0.046 28.611 28.738 -0.289 0.000 1.024 220 Q HN 0.479 nan 8.270 nan 0.000 0.504 221 V N 3.395 123.249 119.914 -0.099 0.000 2.432 221 V HA 0.044 4.164 4.120 0.000 0.000 0.271 221 V C -1.547 174.531 176.094 -0.027 0.000 1.046 221 V CA -0.980 61.277 62.300 -0.071 0.000 0.945 221 V CB 0.947 32.705 31.823 -0.108 0.000 0.992 221 V HN 0.017 nan 8.190 nan 0.000 0.471 222 P HA -0.076 nan 4.420 nan 0.000 0.214 222 P C -0.182 177.216 177.300 0.163 0.000 1.163 222 P CA 1.286 64.426 63.100 0.066 0.000 0.883 222 P CB 0.223 31.963 31.700 0.066 0.000 0.788 223 F N -1.215 118.715 119.950 -0.033 0.000 2.639 223 F HA 0.411 4.938 4.527 0.000 0.000 0.320 223 F C -2.908 172.868 175.800 -0.039 0.000 1.128 223 F CA -2.558 55.422 58.000 -0.034 0.000 1.037 223 F CB 1.078 40.063 39.000 -0.024 0.000 1.288 223 F HN -0.237 nan 8.300 nan 0.000 0.463 224 P HA 0.224 nan 4.420 nan 0.000 0.275 224 P C -0.796 176.294 177.300 -0.349 0.000 1.228 224 P CA -0.304 62.173 63.100 -1.038 0.000 0.786 224 P CB 1.331 32.493 31.700 -0.897 0.000 0.927 225 S N 2.540 118.149 115.700 -0.151 0.000 4.183 225 S HA 0.226 4.696 4.470 0.000 0.000 0.195 225 S C 0.505 175.044 174.600 -0.101 0.000 1.421 225 S CA -0.451 57.706 58.200 -0.072 0.000 0.920 225 S CB -0.936 62.269 63.200 0.008 0.000 1.525 225 S HN 0.498 nan 8.310 nan 0.000 0.447 226 R N -0.433 119.977 120.500 -0.150 0.000 2.712 226 R HA 0.527 4.867 4.340 0.000 0.000 0.272 226 R C -1.365 174.824 176.300 -0.186 0.000 1.032 226 R CA -1.122 54.891 56.100 -0.144 0.000 0.874 226 R CB 0.415 30.632 30.300 -0.139 0.000 1.256 226 R HN 0.105 nan 8.270 nan 0.000 0.468 227 L N 1.208 122.331 121.223 -0.166 0.000 2.499 227 L HA 0.277 4.617 4.340 0.000 0.000 0.281 227 L C 1.131 177.791 176.870 -0.349 0.000 1.234 227 L CA 0.384 55.096 54.840 -0.214 0.000 0.839 227 L CB 0.166 42.149 42.059 -0.127 0.000 1.104 227 L HN 0.910 nan 8.230 nan 0.000 0.500 228 G N 0.438 108.835 108.800 -0.672 0.000 2.483 228 G HA2 0.104 4.064 3.960 0.000 0.000 0.248 228 G HA3 0.104 4.064 3.960 0.000 0.000 0.248 228 G C -0.657 173.931 174.900 -0.520 0.000 1.248 228 G CA -0.377 44.079 45.100 -1.073 0.000 0.838 228 G HN 0.672 nan 8.290 nan 0.000 0.566 229 D N 1.861 122.143 120.400 -0.198 0.000 2.277 229 D HA 0.235 4.875 4.640 0.000 0.000 0.249 229 D C -1.334 175.159 176.300 0.321 0.000 1.134 229 D CA -2.212 51.824 54.000 0.060 0.000 0.863 229 D CB 1.828 42.641 40.800 0.022 0.000 1.143 229 D HN -0.040 nan 8.370 nan 0.000 0.458 230 P HA -0.171 nan 4.420 nan 0.000 0.217 230 P C 0.873 178.326 177.300 0.255 0.000 1.148 230 P CA 1.659 64.934 63.100 0.292 0.000 0.834 230 P CB 0.169 31.954 31.700 0.142 0.000 0.783 231 A N -0.487 122.449 122.820 0.193 0.000 2.070 231 A HA -0.214 4.106 4.320 0.000 0.000 0.220 231 A C 2.058 179.762 177.584 0.200 0.000 1.159 231 A CA 1.498 53.632 52.037 0.161 0.000 0.656 231 A CB -0.959 18.103 19.000 0.103 0.000 0.800 231 A HN 0.229 nan 8.150 nan 0.000 0.453 232 E N -1.837 118.515 120.200 0.254 0.000 2.112 232 E HA -0.134 4.216 4.350 0.000 0.000 0.190 232 E C 1.735 178.527 176.600 0.320 0.000 0.979 232 E CA 1.049 57.603 56.400 0.258 0.000 0.814 232 E CB -0.278 29.557 29.700 0.226 0.000 0.762 232 E HN 0.805 nan 8.360 nan 0.000 0.460 233 Y N 1.560 121.991 120.300 0.219 0.000 2.128 233 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 233 Y C 2.261 178.184 175.900 0.039 0.000 1.154 233 Y CA 1.688 59.794 58.100 0.012 0.000 1.149 233 Y CB -0.358 37.949 38.460 -0.255 0.000 0.976 233 Y HN 0.006 nan 8.280 nan 0.000 0.505 234 A N -0.357 122.583 122.820 0.201 0.000 1.883 234 A HA -0.325 3.995 4.320 0.000 0.000 0.217 234 A C 2.073 179.673 177.584 0.027 0.000 1.186 234 A CA 2.144 54.239 52.037 0.097 0.000 0.624 234 A CB -1.544 17.539 19.000 0.139 0.000 0.822 234 A HN 0.795 nan 8.150 nan 0.000 0.444 235 H N -0.901 118.170 119.070 0.002 0.000 2.390 235 H HA -0.138 4.418 4.556 0.000 0.000 0.298 235 H C 1.757 177.052 175.328 -0.055 0.000 1.106 235 H CA 1.901 57.942 56.048 -0.012 0.000 1.297 235 H CB -0.162 29.609 29.762 0.016 0.000 1.375 235 H HN 0.343 nan 8.280 nan 0.000 0.509 236 L N -0.197 121.014 121.223 -0.020 0.000 2.109 236 L HA -0.059 4.281 4.340 0.000 0.000 0.207 236 L C 2.277 179.008 176.870 -0.232 0.000 1.086 236 L CA 1.094 55.862 54.840 -0.119 0.000 0.760 236 L CB -0.685 41.317 42.059 -0.096 0.000 0.910 236 L HN 0.264 nan 8.230 nan 0.000 0.437 237 V N -0.118 119.608 119.914 -0.313 0.000 2.287 237 V HA -0.381 3.739 4.120 0.000 0.000 0.248 237 V C 2.623 178.612 176.094 -0.176 0.000 1.053 237 V CA 2.190 64.331 62.300 -0.265 0.000 1.027 237 V CB -0.679 30.998 31.823 -0.244 0.000 0.646 237 V HN 0.675 nan 8.190 nan 0.000 0.447 238 Q N -0.250 119.445 119.800 -0.176 0.000 2.084 238 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 238 Q C 2.218 178.111 176.000 -0.178 0.000 0.978 238 Q CA 1.997 57.703 55.803 -0.162 0.000 0.844 238 Q CB -0.320 28.315 28.738 -0.172 0.000 0.898 238 Q HN 0.636 nan 8.270 nan 0.000 0.426 239 A N 0.672 123.345 122.820 -0.244 0.000 1.902 239 A HA -0.176 4.144 4.320 0.000 0.000 0.217 239 A C 1.996 179.515 177.584 -0.108 0.000 1.181 239 A CA 1.479 53.401 52.037 -0.192 0.000 0.623 239 A CB -0.677 18.202 19.000 -0.202 0.000 0.818 239 A HN 0.505 nan 8.150 nan 0.000 0.443 240 I N -0.460 120.046 120.570 -0.106 0.000 2.252 240 I HA -0.241 3.929 4.170 0.000 0.000 0.245 240 I C 2.249 178.330 176.117 -0.060 0.000 1.102 240 I CA 1.205 62.461 61.300 -0.073 0.000 1.385 240 I CB -0.319 37.631 38.000 -0.084 0.000 1.064 240 I HN 0.295 nan 8.210 nan 0.000 0.414 241 I N 0.613 121.139 120.570 -0.073 0.000 2.208 241 I HA -0.286 3.884 4.170 0.000 0.000 0.245 241 I C 2.324 178.415 176.117 -0.044 0.000 1.097 241 I CA 1.618 62.884 61.300 -0.056 0.000 1.363 241 I CB -0.340 37.623 38.000 -0.062 0.000 1.051 241 I HN 0.250 nan 8.210 nan 0.000 0.413 242 E N -0.029 120.140 120.200 -0.053 0.000 2.230 242 E HA -0.068 4.282 4.350 0.000 0.000 0.192 242 E C 0.829 177.418 176.600 -0.018 0.000 0.987 242 E CA 0.118 56.495 56.400 -0.039 0.000 0.841 242 E CB -0.016 29.652 29.700 -0.052 0.000 0.783 242 E HN 0.292 nan 8.360 nan 0.000 0.481 243 N N 1.405 120.098 118.700 -0.013 0.000 2.415 243 N HA 0.041 4.781 4.740 0.000 0.000 0.246 243 N C -2.109 173.429 175.510 0.046 0.000 1.078 243 N CA -1.622 51.440 53.050 0.019 0.000 0.942 243 N CB 1.263 39.764 38.487 0.023 0.000 1.140 243 N HN -0.151 nan 8.380 nan 0.000 0.501 244 P HA 0.007 nan 4.420 nan 0.000 0.230 244 P C 0.538 177.943 177.300 0.175 0.000 1.158 244 P CA 0.768 63.924 63.100 0.094 0.000 0.769 244 P CB 0.036 31.790 31.700 0.089 0.000 0.807 245 F N -1.137 118.804 119.950 -0.015 0.000 2.695 245 F HA 0.257 4.784 4.527 0.000 0.000 0.303 245 F C 0.546 176.340 175.800 -0.010 0.000 1.091 245 F CA -0.333 57.660 58.000 -0.011 0.000 1.300 245 F CB 0.399 39.394 39.000 -0.008 0.000 1.071 245 F HN -0.301 nan 8.300 nan 0.000 0.578 246 L N 1.919 123.161 121.223 0.032 0.000 2.325 246 L HA 0.223 4.563 4.340 0.000 0.000 0.284 246 L C -0.580 176.244 176.870 -0.076 0.000 1.089 246 L CA -0.103 54.718 54.840 -0.031 0.000 0.836 246 L CB 0.228 42.283 42.059 -0.005 0.000 1.184 246 L HN 0.105 nan 8.230 nan 0.000 0.444 247 N N 1.657 120.285 118.700 -0.119 0.000 2.446 247 N HA 0.398 5.138 4.740 0.000 0.000 0.272 247 N C 0.158 175.613 175.510 -0.091 0.000 1.127 247 N CA 0.342 53.328 53.050 -0.107 0.000 0.896 247 N CB 2.084 40.484 38.487 -0.146 0.000 1.658 247 N HN 0.553 nan 8.380 nan 0.000 0.483 248 G N 1.108 109.874 108.800 -0.056 0.000 2.160 248 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 248 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 248 G C -0.088 174.799 174.900 -0.021 0.000 1.008 248 G CA 0.946 46.023 45.100 -0.037 0.000 0.724 248 G HN 0.785 nan 8.290 nan 0.000 0.514 249 E N -0.773 119.417 120.200 -0.017 0.000 2.299 249 E HA 0.722 5.072 4.350 0.000 0.000 0.265 249 E C -0.392 176.221 176.600 0.023 0.000 0.911 249 E CA -0.806 55.594 56.400 0.001 0.000 0.789 249 E CB 2.131 31.824 29.700 -0.012 0.000 1.246 249 E HN 0.409 nan 8.360 nan 0.000 0.427 250 V N 3.853 123.797 119.914 0.050 0.000 2.448 250 V HA 0.477 4.597 4.120 0.000 0.000 0.295 250 V C -0.234 175.906 176.094 0.076 0.000 1.025 250 V CA -0.594 61.758 62.300 0.086 0.000 0.859 250 V CB 1.255 33.181 31.823 0.171 0.000 0.988 250 V HN 0.627 nan 8.190 nan 0.000 0.431 251 I N 4.849 125.462 120.570 0.072 0.000 2.389 251 I HA 0.477 4.647 4.170 0.000 0.000 0.288 251 I C 0.326 176.499 176.117 0.094 0.000 0.999 251 I CA -0.589 60.747 61.300 0.060 0.000 1.129 251 I CB 1.561 39.581 38.000 0.034 0.000 1.288 251 I HN 0.482 nan 8.210 nan 0.000 0.444 252 R N 5.134 125.689 120.500 0.091 0.000 2.401 252 R HA 0.326 4.666 4.340 0.000 0.000 0.299 252 R C -0.796 175.582 176.300 0.129 0.000 1.064 252 R CA -0.470 55.704 56.100 0.123 0.000 1.000 252 R CB 0.720 31.072 30.300 0.086 0.000 0.973 252 R HN 0.343 nan 8.270 nan 0.000 0.438 253 L N 4.859 126.194 121.223 0.186 0.000 2.384 253 L HA 0.281 4.621 4.340 0.000 0.000 0.261 253 L C -0.855 176.200 176.870 0.308 0.000 1.024 253 L CA 0.091 55.073 54.840 0.237 0.000 0.899 253 L CB 0.918 43.146 42.059 0.280 0.000 1.243 253 L HN 0.721 nan 8.230 nan 0.000 0.449 254 D N 1.457 121.958 120.400 0.168 0.000 2.619 254 D HA 0.165 4.805 4.640 0.000 0.000 0.300 254 D C 0.929 177.238 176.300 0.016 0.000 1.502 254 D CA 0.311 54.380 54.000 0.115 0.000 0.865 254 D CB -0.308 40.574 40.800 0.136 0.000 1.343 254 D HN 0.605 nan 8.370 nan 0.000 0.447 255 G N 0.833 109.628 108.800 -0.008 0.000 2.225 255 G HA2 0.005 3.965 3.960 0.000 0.000 0.267 255 G HA3 0.005 3.965 3.960 0.000 0.000 0.267 255 G C 1.120 176.026 174.900 0.010 0.000 1.024 255 G CA 1.119 46.195 45.100 -0.039 0.000 0.784 255 G HN 1.532 nan 8.290 nan 0.000 0.507 256 A N -2.383 120.456 122.820 0.032 0.000 2.952 256 A HA -0.241 4.079 4.320 0.000 0.000 0.252 256 A C 0.915 178.518 177.584 0.031 0.000 1.323 256 A CA 1.570 53.631 52.037 0.039 0.000 0.957 256 A CB -1.937 17.095 19.000 0.053 0.000 1.130 256 A HN 1.999 nan 8.150 nan 0.000 0.799 257 I N 0.240 120.825 120.570 0.025 0.000 2.779 257 I HA 0.359 4.529 4.170 0.000 0.000 0.285 257 I C 0.355 176.494 176.117 0.036 0.000 1.134 257 I CA -0.289 61.023 61.300 0.019 0.000 1.398 257 I CB 0.343 38.345 38.000 0.004 0.000 1.404 257 I HN 0.335 nan 8.210 nan 0.000 0.587 258 R N 7.535 128.055 120.500 0.032 0.000 2.513 258 R HA 0.411 4.751 4.340 0.000 0.000 0.301 258 R C -1.060 175.267 176.300 0.044 0.000 0.968 258 R CA -0.948 55.180 56.100 0.046 0.000 0.872 258 R CB 1.721 32.044 30.300 0.039 0.000 1.177 258 R HN 0.539 nan 8.270 nan 0.000 0.444 259 M N 2.245 121.882 119.600 0.061 0.000 2.217 259 M HA 0.218 4.699 4.480 0.000 0.000 0.354 259 M C 0.586 176.917 176.300 0.052 0.000 1.225 259 M CA -0.294 55.036 55.300 0.051 0.000 1.137 259 M CB 0.295 32.935 32.600 0.068 0.000 1.576 259 M HN 0.206 nan 8.290 nan 0.000 0.461 260 Q N 2.755 122.580 119.800 0.042 0.000 2.185 260 Q HA 0.580 4.920 4.340 0.000 0.000 0.225 260 Q C -1.973 174.061 176.000 0.057 0.000 0.983 260 Q CA -1.771 54.062 55.803 0.049 0.000 0.950 260 Q CB 0.143 28.909 28.738 0.047 0.000 1.176 260 Q HN 0.386 nan 8.270 nan 0.000 0.510 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.135 63.100 0.059 0.000 0.800 261 P CB 0.000 31.732 31.700 0.054 0.000 0.726