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 1l4k_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.314 118.753 119.070 -0.005 0.000 2.395 5 H HA 0.463 5.020 4.556 0.001 0.000 0.299 5 H C 1.930 177.255 175.328 -0.006 0.000 1.070 5 H CA 2.481 58.527 56.048 -0.003 0.000 1.356 5 H CB -0.530 29.231 29.762 -0.001 0.000 1.401 5 H HN 0.581 nan 8.280 nan 0.000 0.524 6 A N 0.564 123.379 122.820 -0.007 0.000 1.877 6 A HA 0.068 4.389 4.320 0.001 0.000 0.216 6 A C 2.585 180.161 177.584 -0.014 0.000 1.186 6 A CA 1.743 53.774 52.037 -0.009 0.000 0.620 6 A CB -0.806 18.188 19.000 -0.010 0.000 0.822 6 A HN 0.646 nan 8.150 nan 0.000 0.443 7 L N 0.138 121.350 121.223 -0.017 0.000 1.971 7 L HA -0.206 4.134 4.340 0.001 0.000 0.215 7 L C 2.345 179.199 176.870 -0.026 0.000 1.072 7 L CA 2.193 57.018 54.840 -0.026 0.000 0.758 7 L CB -0.603 41.439 42.059 -0.029 0.000 0.889 7 L HN 0.429 nan 8.230 nan 0.000 0.433 8 L N -0.678 120.534 121.223 -0.019 0.000 2.079 8 L HA -0.218 4.123 4.340 0.001 0.000 0.210 8 L C 2.827 179.692 176.870 -0.008 0.000 1.081 8 L CA 1.672 56.504 54.840 -0.014 0.000 0.752 8 L CB -0.768 41.286 42.059 -0.007 0.000 0.896 8 L HN 0.409 nan 8.230 nan 0.000 0.433 9 R N 0.393 120.889 120.500 -0.006 0.000 2.092 9 R HA -0.145 4.195 4.340 0.001 0.000 0.231 9 R C 0.979 177.278 176.300 -0.002 0.000 1.119 9 R CA 1.538 57.637 56.100 -0.002 0.000 0.970 9 R CB -0.027 30.272 30.300 -0.002 0.000 0.864 9 R HN 0.319 nan 8.270 nan 0.000 0.440 10 D N 0.494 120.889 120.400 -0.009 0.000 2.328 10 D HA 0.079 4.720 4.640 0.001 0.000 0.226 10 D C 0.110 176.401 176.300 -0.015 0.000 1.066 10 D CA 0.238 54.231 54.000 -0.010 0.000 0.861 10 D CB 0.089 40.879 40.800 -0.017 0.000 0.912 10 D HN 0.267 nan 8.370 nan 0.000 0.521 11 I N 3.788 124.350 120.570 -0.013 0.000 2.505 11 I HA 0.041 4.212 4.170 0.001 0.000 0.287 11 I C -1.703 174.438 176.117 0.038 0.000 1.104 11 I CA -1.331 59.960 61.300 -0.016 0.000 1.387 11 I CB 0.446 38.445 38.000 -0.002 0.000 1.404 11 I HN -0.220 nan 8.210 nan 0.000 0.528 12 P HA 0.183 nan 4.420 nan 0.000 0.271 12 P C -0.642 176.765 177.300 0.178 0.000 1.218 12 P CA -0.430 62.731 63.100 0.101 0.000 0.780 12 P CB 1.030 32.784 31.700 0.090 0.000 0.901 13 A N 4.082 126.966 122.820 0.107 0.000 2.304 13 A HA 0.560 4.880 4.320 0.001 0.000 0.271 13 A C -2.101 175.517 177.584 0.058 0.000 1.091 13 A CA -1.389 50.692 52.037 0.074 0.000 0.812 13 A CB -1.225 17.796 19.000 0.034 0.000 1.056 13 A HN 0.421 nan 8.150 nan 0.000 0.489 14 P HA 0.124 nan 4.420 nan 0.000 0.269 14 P C -0.862 176.428 177.300 -0.018 0.000 1.215 14 P CA -0.102 62.962 63.100 -0.060 0.000 0.780 14 P CB 0.433 32.051 31.700 -0.137 0.000 0.898 15 D N 1.809 122.203 120.400 -0.009 0.000 2.453 15 D HA 0.189 4.829 4.640 0.001 0.000 0.223 15 D C 1.111 177.406 176.300 -0.009 0.000 1.183 15 D CA -0.212 53.788 54.000 -0.000 0.000 0.933 15 D CB 0.258 41.063 40.800 0.008 0.000 1.038 15 D HN 0.267 nan 8.370 nan 0.000 0.513 16 A N 4.132 126.948 122.820 -0.008 0.000 2.024 16 A HA -0.183 4.138 4.320 0.001 0.000 0.220 16 A C 1.935 179.519 177.584 0.001 0.000 1.164 16 A CA 1.000 53.033 52.037 -0.007 0.000 0.643 16 A CB -0.262 18.735 19.000 -0.005 0.000 0.806 16 A HN 0.583 nan 8.150 nan 0.000 0.451 17 E N 0.428 120.631 120.200 0.004 0.000 2.047 17 E HA -0.126 4.224 4.350 0.001 0.000 0.191 17 E C 2.217 178.824 176.600 0.013 0.000 0.987 17 E CA 1.304 57.710 56.400 0.010 0.000 0.799 17 E CB -0.349 29.358 29.700 0.011 0.000 0.752 17 E HN 0.468 nan 8.360 nan 0.000 0.449 18 A N 0.917 123.741 122.820 0.007 0.000 1.930 18 A HA -0.134 4.187 4.320 0.001 0.000 0.217 18 A C 2.363 179.950 177.584 0.005 0.000 1.175 18 A CA 1.666 53.706 52.037 0.005 0.000 0.627 18 A CB -0.515 18.480 19.000 -0.009 0.000 0.815 18 A HN 0.289 nan 8.150 nan 0.000 0.443 19 M N -0.530 119.068 119.600 -0.002 0.000 2.159 19 M HA -0.127 4.354 4.480 0.001 0.000 0.263 19 M C 2.510 178.826 176.300 0.027 0.000 1.063 19 M CA 1.353 56.653 55.300 0.001 0.000 1.110 19 M CB -0.426 32.168 32.600 -0.011 0.000 1.374 19 M HN 0.475 nan 8.290 nan 0.000 0.411 20 A N 0.581 123.417 122.820 0.027 0.000 1.873 20 A HA -0.137 4.183 4.320 0.001 0.000 0.215 20 A C 2.180 179.798 177.584 0.057 0.000 1.186 20 A CA 1.468 53.526 52.037 0.035 0.000 0.616 20 A CB -0.594 18.421 19.000 0.025 0.000 0.823 20 A HN 0.407 nan 8.150 nan 0.000 0.442 21 R N -1.007 119.530 120.500 0.061 0.000 2.120 21 R HA -0.083 4.257 4.340 0.001 0.000 0.234 21 R C 2.217 178.609 176.300 0.154 0.000 1.123 21 R CA 1.711 57.864 56.100 0.087 0.000 0.975 21 R CB -0.568 29.775 30.300 0.071 0.000 0.866 21 R HN 0.542 nan 8.270 nan 0.000 0.446 22 T N 0.569 115.220 114.554 0.161 0.000 2.701 22 T HA -0.183 4.167 4.350 0.001 0.000 0.263 22 T C 1.695 176.562 174.700 0.280 0.000 1.040 22 T CA 1.366 63.645 62.100 0.298 0.000 1.147 22 T CB -0.171 68.771 68.868 0.124 0.000 0.865 22 T HN 0.159 nan 8.240 nan 0.000 0.426 23 Q N 1.365 121.255 119.800 0.149 0.000 2.061 23 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 23 Q C 2.590 178.643 176.000 0.089 0.000 0.984 23 Q CA 2.719 58.586 55.803 0.106 0.000 0.846 23 Q CB -0.888 27.887 28.738 0.061 0.000 0.902 23 Q HN 0.650 nan 8.270 nan 0.000 0.421 24 Q N -0.065 119.786 119.800 0.086 0.000 2.096 24 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 24 Q C 2.059 178.088 176.000 0.047 0.000 0.982 24 Q CA 1.933 57.770 55.803 0.056 0.000 0.850 24 Q CB -1.354 27.418 28.738 0.057 0.000 0.901 24 Q HN 0.807 nan 8.270 nan 0.000 0.422 25 H N -0.540 118.517 119.070 -0.021 0.000 2.389 25 H HA 0.058 4.614 4.556 0.000 0.000 0.299 25 H C 2.131 177.356 175.328 -0.172 0.000 1.081 25 H CA 1.390 57.359 56.048 -0.131 0.000 1.345 25 H CB 0.075 29.693 29.762 -0.240 0.000 1.393 25 H HN 0.523 nan 8.280 nan 0.000 0.520 26 I N 0.909 121.446 120.570 -0.055 0.000 2.252 26 I HA -0.244 3.927 4.170 0.001 0.000 0.245 26 I C 1.942 177.992 176.117 -0.112 0.000 1.102 26 I CA 1.219 62.469 61.300 -0.084 0.000 1.385 26 I CB -0.204 37.846 38.000 0.082 0.000 1.064 26 I HN 0.166 nan 8.210 nan 0.000 0.414 27 D N 0.786 121.145 120.400 -0.067 0.000 2.218 27 D HA -0.118 4.522 4.640 0.001 0.000 0.204 27 D C 2.007 178.249 176.300 -0.096 0.000 0.976 27 D CA 1.335 55.298 54.000 -0.060 0.000 0.853 27 D CB -0.301 40.481 40.800 -0.030 0.000 0.939 27 D HN 0.403 nan 8.370 nan 0.000 0.481 28 G N -0.275 108.433 108.800 -0.154 0.000 3.042 28 G HA2 0.164 4.124 3.960 0.001 0.000 0.212 28 G HA3 0.164 4.124 3.960 0.001 0.000 0.212 28 G C 0.692 175.468 174.900 -0.206 0.000 1.166 28 G CA -0.252 44.750 45.100 -0.164 0.000 0.767 28 G HN 0.152 nan 8.290 nan 0.000 0.546 29 L N 0.146 121.228 121.223 -0.234 0.000 2.464 29 L HA 0.214 4.554 4.340 0.001 0.000 0.264 29 L C 0.682 177.478 176.870 -0.124 0.000 1.199 29 L CA -1.121 53.591 54.840 -0.215 0.000 0.818 29 L CB 0.836 42.765 42.059 -0.217 0.000 1.102 29 L HN -0.091 nan 8.230 nan 0.000 0.473 30 L N 3.498 124.661 121.223 -0.100 0.000 2.752 30 L HA 0.016 4.357 4.340 0.001 0.000 0.251 30 L C 0.114 176.954 176.870 -0.049 0.000 1.436 30 L CA 0.919 55.721 54.840 -0.065 0.000 1.181 30 L CB -2.012 40.015 42.059 -0.053 0.000 1.414 30 L HN 0.617 nan 8.230 nan 0.000 0.448 31 K N 1.129 121.500 120.400 -0.048 0.000 2.685 31 K HA 0.529 4.850 4.320 0.001 0.000 0.290 31 K C -3.118 173.463 176.600 -0.032 0.000 1.018 31 K CA -1.644 54.622 56.287 -0.035 0.000 0.860 31 K CB 0.445 32.926 32.500 -0.031 0.000 1.498 31 K HN -0.246 nan 8.250 nan 0.000 0.390 32 P HA 0.218 nan 4.420 nan 0.000 0.271 32 P C -2.531 174.757 177.300 -0.019 0.000 1.216 32 P CA -0.918 62.170 63.100 -0.019 0.000 0.771 32 P CB -0.006 31.686 31.700 -0.013 0.000 0.864 33 P HA -0.009 nan 4.420 nan 0.000 0.262 33 P C 1.080 178.376 177.300 -0.008 0.000 1.182 33 P CA 1.421 64.511 63.100 -0.017 0.000 0.761 33 P CB 0.098 31.789 31.700 -0.016 0.000 0.795 34 G N 2.829 111.627 108.800 -0.003 0.000 2.189 34 G HA2 -0.347 3.613 3.960 0.001 0.000 0.267 34 G HA3 -0.347 3.613 3.960 0.001 0.000 0.267 34 G C 1.322 176.226 174.900 0.007 0.000 0.975 34 G CA 0.756 45.859 45.100 0.006 0.000 0.644 34 G HN 0.601 nan 8.290 nan 0.000 0.537 35 S N -0.918 114.782 115.700 0.001 0.000 2.469 35 S HA 0.145 4.616 4.470 0.001 0.000 0.238 35 S C 1.777 176.380 174.600 0.006 0.000 0.998 35 S CA 1.455 59.656 58.200 0.002 0.000 0.957 35 S CB -0.029 63.168 63.200 -0.004 0.000 0.764 35 S HN 0.444 nan 8.310 nan 0.000 0.514 36 L N 1.872 123.099 121.223 0.007 0.000 2.629 36 L HA 0.401 4.741 4.340 0.001 0.000 0.230 36 L C 1.751 178.632 176.870 0.019 0.000 1.151 36 L CA 0.270 55.117 54.840 0.011 0.000 0.924 36 L CB -1.049 41.016 42.059 0.009 0.000 1.137 36 L HN 0.505 nan 8.230 nan 0.000 0.457 37 G N 0.700 109.514 108.800 0.024 0.000 2.698 37 G HA2 -0.495 3.465 3.960 0.001 0.000 0.346 37 G HA3 -0.495 3.465 3.960 0.001 0.000 0.346 37 G C 1.431 176.362 174.900 0.051 0.000 1.287 37 G CA 0.900 46.022 45.100 0.037 0.000 0.990 37 G HN 0.336 nan 8.290 nan 0.000 0.545 38 R N -0.412 120.133 120.500 0.075 0.000 2.293 38 R HA 0.160 4.500 4.340 0.001 0.000 0.219 38 R C 2.609 178.940 176.300 0.052 0.000 1.091 38 R CA 1.023 57.193 56.100 0.116 0.000 1.004 38 R CB -0.375 30.073 30.300 0.247 0.000 0.865 38 R HN 0.347 nan 8.270 nan 0.000 0.469 39 L N 0.826 122.052 121.223 0.006 0.000 2.109 39 L HA -0.103 4.237 4.340 0.001 0.000 0.207 39 L C 1.557 178.437 176.870 0.016 0.000 1.086 39 L CA 1.760 56.584 54.840 -0.028 0.000 0.760 39 L CB -0.174 41.872 42.059 -0.022 0.000 0.910 39 L HN 0.174 nan 8.230 nan 0.000 0.437 40 E N -1.605 118.617 120.200 0.036 0.000 2.046 40 E HA -0.168 4.182 4.350 0.001 0.000 0.190 40 E C 1.937 178.570 176.600 0.055 0.000 0.982 40 E CA 1.619 58.052 56.400 0.056 0.000 0.800 40 E CB -0.253 29.477 29.700 0.048 0.000 0.756 40 E HN 0.421 nan 8.360 nan 0.000 0.449 41 T N 1.965 116.551 114.554 0.053 0.000 2.720 41 T HA -0.152 4.199 4.350 0.001 0.000 0.268 41 T C 1.848 176.580 174.700 0.052 0.000 1.037 41 T CA 0.896 63.028 62.100 0.054 0.000 1.144 41 T CB -0.217 68.692 68.868 0.070 0.000 0.864 41 T HN 0.020 nan 8.240 nan 0.000 0.444 42 L N 1.477 122.736 121.223 0.059 0.000 2.056 42 L HA 0.139 4.479 4.340 0.001 0.000 0.207 42 L C 2.592 179.468 176.870 0.009 0.000 1.078 42 L CA 1.853 56.722 54.840 0.049 0.000 0.749 42 L CB -1.118 40.946 42.059 0.007 0.000 0.901 42 L HN 0.208 nan 8.230 nan 0.000 0.433 43 A N -1.162 121.661 122.820 0.004 0.000 1.933 43 A HA -0.147 4.174 4.320 0.001 0.000 0.218 43 A C 2.262 179.801 177.584 -0.075 0.000 1.175 43 A CA 1.995 54.011 52.037 -0.036 0.000 0.628 43 A CB -1.049 17.976 19.000 0.041 0.000 0.814 43 A HN 0.323 nan 8.150 nan 0.000 0.444 44 V N -0.164 119.741 119.914 -0.015 0.000 2.379 44 V HA -0.278 3.843 4.120 0.001 0.000 0.245 44 V C 2.685 178.753 176.094 -0.043 0.000 1.044 44 V CA 2.159 64.446 62.300 -0.020 0.000 1.036 44 V CB -0.731 31.102 31.823 0.017 0.000 0.664 44 V HN 0.774 nan 8.190 nan 0.000 0.453 45 Q N -0.161 119.621 119.800 -0.030 0.000 2.061 45 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 45 Q C 2.289 178.255 176.000 -0.058 0.000 0.984 45 Q CA 1.961 57.738 55.803 -0.044 0.000 0.846 45 Q CB -0.180 28.548 28.738 -0.018 0.000 0.902 45 Q HN 0.601 nan 8.270 nan 0.000 0.421 46 L N 0.254 121.448 121.223 -0.048 0.000 2.042 46 L HA -0.190 4.151 4.340 0.001 0.000 0.210 46 L C 2.584 179.411 176.870 -0.071 0.000 1.076 46 L CA 1.073 55.886 54.840 -0.046 0.000 0.749 46 L CB -0.662 41.364 42.059 -0.055 0.000 0.893 46 L HN 0.303 nan 8.230 nan 0.000 0.432 47 A N 0.156 122.904 122.820 -0.120 0.000 2.076 47 A HA -0.118 4.203 4.320 0.001 0.000 0.220 47 A C 2.268 179.810 177.584 -0.069 0.000 1.160 47 A CA 1.614 53.572 52.037 -0.132 0.000 0.653 47 A CB -0.962 17.930 19.000 -0.179 0.000 0.801 47 A HN 0.478 nan 8.150 nan 0.000 0.455 48 G N -1.349 107.414 108.800 -0.062 0.000 2.712 48 G HA2 0.222 4.182 3.960 0.001 0.000 0.212 48 G HA3 0.222 4.182 3.960 0.001 0.000 0.212 48 G C 0.666 175.548 174.900 -0.030 0.000 1.142 48 G CA -0.194 44.875 45.100 -0.053 0.000 0.789 48 G HN 0.472 nan 8.290 nan 0.000 0.535 49 M N 1.316 120.917 119.600 0.002 0.000 2.193 49 M HA 0.190 4.671 4.480 0.001 0.000 0.342 49 M C -1.601 174.777 176.300 0.129 0.000 1.413 49 M CA -1.570 53.809 55.300 0.132 0.000 1.191 49 M CB 1.695 34.407 32.600 0.187 0.000 1.633 49 M HN -0.136 nan 8.290 nan 0.000 0.458 50 P HA -0.193 nan 4.420 nan 0.000 0.218 50 P C 1.333 178.672 177.300 0.064 0.000 1.152 50 P CA 1.430 64.583 63.100 0.088 0.000 0.857 50 P CB 0.053 31.809 31.700 0.094 0.000 0.787 51 G N -1.069 107.779 108.800 0.079 0.000 2.509 51 G HA2 -0.144 3.817 3.960 0.001 0.000 0.218 51 G HA3 -0.144 3.817 3.960 0.001 0.000 0.218 51 G C 1.148 176.069 174.900 0.034 0.000 1.124 51 G CA 0.165 45.294 45.100 0.048 0.000 0.776 51 G HN 0.274 nan 8.290 nan 0.000 0.547 52 L N 0.083 121.329 121.223 0.037 0.000 2.611 52 L HA 0.159 4.500 4.340 0.001 0.000 0.229 52 L C 0.262 177.131 176.870 -0.000 0.000 1.137 52 L CA -0.299 54.547 54.840 0.011 0.000 0.901 52 L CB -0.291 41.770 42.059 0.004 0.000 1.098 52 L HN 0.104 nan 8.230 nan 0.000 0.456 53 N N 0.959 119.664 118.700 0.007 0.000 2.727 53 N HA -0.187 4.553 4.740 0.001 0.000 0.251 53 N C 1.047 176.556 175.510 -0.002 0.000 1.040 53 N CA 0.968 54.020 53.050 0.004 0.000 0.712 53 N CB -1.733 36.755 38.487 0.001 0.000 0.912 53 N HN 0.557 nan 8.380 nan 0.000 0.545 54 G N -1.702 107.094 108.800 -0.007 0.000 2.233 54 G HA2 -0.302 3.658 3.960 0.001 0.000 0.270 54 G HA3 -0.302 3.658 3.960 0.001 0.000 0.270 54 G C 0.146 175.014 174.900 -0.054 0.000 1.011 54 G CA 1.341 46.430 45.100 -0.020 0.000 0.762 54 G HN 1.058 nan 8.290 nan 0.000 0.511 55 T N -0.220 114.285 114.554 -0.082 0.000 2.885 55 T HA 0.612 4.963 4.350 0.001 0.000 0.322 55 T C -3.112 171.472 174.700 -0.193 0.000 1.387 55 T CA -0.743 61.251 62.100 -0.177 0.000 1.041 55 T CB 2.620 71.479 68.868 -0.015 0.000 1.287 55 T HN -0.009 nan 8.240 nan 0.000 0.491 56 P HA 0.273 nan 4.420 nan 0.000 0.280 56 P C -1.224 176.079 177.300 0.006 0.000 1.300 56 P CA -0.065 62.898 63.100 -0.228 0.000 0.785 56 P CB 0.234 31.690 31.700 -0.406 0.000 0.874 57 Q N 1.709 121.509 119.800 -0.001 0.000 2.511 57 Q HA 0.708 5.049 4.340 0.001 0.000 0.289 57 Q C -1.929 174.058 176.000 -0.022 0.000 1.021 57 Q CA -1.223 54.581 55.803 0.002 0.000 0.785 57 Q CB 1.784 30.503 28.738 -0.031 0.000 1.472 57 Q HN 0.101 nan 8.270 nan 0.000 0.411 58 V N 1.306 121.201 119.914 -0.033 0.000 2.569 58 V HA 0.590 4.710 4.120 0.001 0.000 0.301 58 V C 0.087 176.148 176.094 -0.055 0.000 1.044 58 V CA 0.134 62.408 62.300 -0.043 0.000 0.874 58 V CB 1.233 33.038 31.823 -0.030 0.000 1.002 58 V HN 0.997 nan 8.190 nan 0.000 0.424 59 G N 3.380 112.138 108.800 -0.071 0.000 3.226 59 G HA2 0.304 4.264 3.960 0.001 0.000 0.190 59 G HA3 0.304 4.264 3.960 0.001 0.000 0.190 59 G C -0.023 174.832 174.900 -0.075 0.000 1.988 59 G CA -0.120 44.939 45.100 -0.069 0.000 0.859 59 G HN 0.536 nan 8.290 nan 0.000 0.631 60 E N 0.810 120.956 120.200 -0.090 0.000 2.349 60 E HA 0.400 4.750 4.350 0.001 0.000 0.265 60 E C -0.565 175.952 176.600 -0.137 0.000 1.064 60 E CA 0.125 56.472 56.400 -0.089 0.000 0.886 60 E CB 1.492 31.146 29.700 -0.077 0.000 1.036 60 E HN 0.260 nan 8.360 nan 0.000 0.413 61 K N 0.397 120.735 120.400 -0.103 0.000 2.378 61 K HA 0.717 5.038 4.320 0.001 0.000 0.252 61 K C -1.007 175.552 176.600 -0.068 0.000 0.931 61 K CA -0.770 55.444 56.287 -0.120 0.000 0.794 61 K CB 2.267 34.732 32.500 -0.059 0.000 1.181 61 K HN 0.479 nan 8.250 nan 0.000 0.425 62 A N 1.901 124.665 122.820 -0.094 0.000 2.414 62 A HA 0.641 4.962 4.320 0.001 0.000 0.306 62 A C -1.153 176.506 177.584 0.126 0.000 1.054 62 A CA -0.715 51.353 52.037 0.051 0.000 0.724 62 A CB 1.442 20.445 19.000 0.005 0.000 1.267 62 A HN 0.383 nan 8.150 nan 0.000 0.418 63 V N 2.817 122.840 119.914 0.182 0.000 2.409 63 V HA 0.387 4.507 4.120 0.001 0.000 0.291 63 V C -0.927 175.293 176.094 0.211 0.000 1.020 63 V CA -0.379 62.025 62.300 0.174 0.000 0.848 63 V CB 1.099 33.001 31.823 0.132 0.000 0.990 63 V HN 0.703 nan 8.190 nan 0.000 0.430 64 L N 6.100 127.439 121.223 0.194 0.000 2.257 64 L HA 0.501 4.841 4.340 0.001 0.000 0.290 64 L C -0.086 176.860 176.870 0.127 0.000 1.044 64 L CA 0.083 55.032 54.840 0.183 0.000 0.810 64 L CB 1.682 43.833 42.059 0.154 0.000 1.193 64 L HN 0.411 nan 8.230 nan 0.000 0.425 65 V N 4.758 124.742 119.914 0.117 0.000 2.347 65 V HA 0.432 4.552 4.120 0.001 0.000 0.280 65 V C 0.140 176.267 176.094 0.056 0.000 1.021 65 V CA -0.674 61.675 62.300 0.081 0.000 0.847 65 V CB 1.347 33.215 31.823 0.076 0.000 0.990 65 V HN 0.568 nan 8.190 nan 0.000 0.444 66 M N 4.572 124.202 119.600 0.049 0.000 2.084 66 M HA 0.374 4.855 4.480 0.001 0.000 0.351 66 M C -0.489 175.842 176.300 0.051 0.000 1.240 66 M CA -0.066 55.256 55.300 0.037 0.000 1.083 66 M CB 0.561 33.185 32.600 0.040 0.000 1.593 66 M HN 0.551 nan 8.290 nan 0.000 0.463 67 C N 2.953 122.276 119.300 0.039 0.000 2.382 67 C HA 1.011 5.472 4.460 0.001 0.000 0.327 67 C C 0.302 175.322 174.990 0.050 0.000 1.250 67 C CA -0.651 58.396 59.018 0.048 0.000 1.707 67 C CB 0.878 28.636 27.740 0.029 0.000 2.272 67 C HN 0.981 nan 8.230 nan 0.000 0.506 68 A N 2.348 125.205 122.820 0.061 0.000 2.590 68 A HA 0.671 4.992 4.320 0.001 0.000 0.294 68 A C -1.777 175.784 177.584 -0.039 0.000 1.046 68 A CA -0.481 51.574 52.037 0.029 0.000 0.684 68 A CB 0.860 19.900 19.000 0.067 0.000 1.279 68 A HN 0.760 nan 8.150 nan 0.000 0.415 69 D N 0.656 121.003 120.400 -0.089 0.000 2.326 69 D HA 0.525 5.166 4.640 0.001 0.000 0.251 69 D C -0.855 175.262 176.300 -0.305 0.000 1.023 69 D CA 0.071 54.029 54.000 -0.069 0.000 0.966 69 D CB 0.861 41.635 40.800 -0.043 0.000 1.156 69 D HN 0.558 nan 8.370 nan 0.000 0.494 70 H N -0.552 118.525 119.070 0.012 0.000 2.589 70 H HA 0.238 4.794 4.556 0.001 0.000 0.351 70 H C 0.905 176.269 175.328 0.060 0.000 1.074 70 H CA -0.631 55.416 56.048 -0.001 0.000 1.203 70 H CB 2.149 31.926 29.762 0.024 0.000 1.558 70 H HN 0.579 nan 8.280 nan 0.000 0.522 71 G N 1.599 110.457 108.800 0.095 0.000 2.432 71 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 71 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 71 G C 1.434 176.426 174.900 0.152 0.000 1.135 71 G CA 0.666 45.829 45.100 0.104 0.000 0.767 71 G HN 0.461 nan 8.290 nan 0.000 0.550 72 V N -0.110 119.888 119.914 0.140 0.000 3.186 72 V HA -0.051 4.070 4.120 0.001 0.000 0.270 72 V C 2.041 178.201 176.094 0.110 0.000 1.149 72 V CA 1.466 63.822 62.300 0.093 0.000 1.160 72 V CB -0.433 31.419 31.823 0.048 0.000 0.758 72 V HN 0.634 nan 8.190 nan 0.000 0.516 73 W N 0.954 122.272 121.300 0.030 0.000 2.350 73 W HA -0.187 4.474 4.660 0.001 0.000 0.289 73 W C 1.836 178.362 176.519 0.011 0.000 1.215 73 W CA 1.750 59.108 57.345 0.022 0.000 1.236 73 W CB -0.024 29.459 29.460 0.039 0.000 1.130 73 W HN 0.349 nan 8.180 nan 0.000 0.541 74 D N 0.268 120.812 120.400 0.240 0.000 2.392 74 D HA -0.128 4.513 4.640 0.001 0.000 0.228 74 D C 1.311 177.564 176.300 -0.078 0.000 1.003 74 D CA 0.928 54.994 54.000 0.111 0.000 0.917 74 D CB -0.203 40.707 40.800 0.183 0.000 0.890 74 D HN 0.357 nan 8.370 nan 0.000 0.532 75 E N -0.108 120.021 120.200 -0.118 0.000 2.465 75 E HA 0.128 4.479 4.350 0.001 0.000 0.191 75 E C 1.296 177.782 176.600 -0.191 0.000 1.053 75 E CA -0.002 56.327 56.400 -0.118 0.000 0.869 75 E CB 0.335 29.989 29.700 -0.076 0.000 0.977 75 E HN 0.262 nan 8.360 nan 0.000 0.483 76 G N 1.630 110.227 108.800 -0.339 0.000 2.176 76 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 76 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 76 G C 1.003 175.724 174.900 -0.299 0.000 1.024 76 G CA 0.547 45.428 45.100 -0.364 0.000 0.755 76 G HN 0.338 nan 8.290 nan 0.000 0.507 77 V N -3.648 116.086 119.914 -0.300 0.000 3.623 77 V HA 0.731 4.851 4.120 0.001 0.000 0.271 77 V C 0.990 176.973 176.094 -0.186 0.000 1.248 77 V CA 1.092 63.276 62.300 -0.194 0.000 1.156 77 V CB 0.093 31.839 31.823 -0.129 0.000 0.870 77 V HN 1.905 nan 8.190 nan 0.000 0.453 78 A N 0.147 122.792 122.820 -0.292 0.000 2.427 78 A HA 0.691 5.011 4.320 0.001 0.000 0.298 78 A C 0.293 177.798 177.584 -0.131 0.000 1.036 78 A CA 0.176 52.120 52.037 -0.154 0.000 0.701 78 A CB 2.043 21.036 19.000 -0.013 0.000 1.250 78 A HN 0.900 nan 8.150 nan 0.000 0.412 79 V N -0.141 119.762 119.914 -0.018 0.000 3.406 79 V HA 0.121 4.242 4.120 0.001 0.000 0.263 79 V C 0.804 176.973 176.094 0.125 0.000 1.172 79 V CA 0.961 63.275 62.300 0.023 0.000 1.140 79 V CB -0.616 31.213 31.823 0.010 0.000 0.784 79 V HN 0.550 nan 8.190 nan 0.000 0.467 80 S N 2.369 118.178 115.700 0.183 0.000 2.548 80 S HA 0.427 4.898 4.470 0.001 0.000 0.277 80 S C -2.184 172.622 174.600 0.344 0.000 1.315 80 S CA -0.432 57.892 58.200 0.207 0.000 1.050 80 S CB 0.886 64.186 63.200 0.166 0.000 0.918 80 S HN 0.347 nan 8.310 nan 0.000 0.497 81 P HA 0.102 nan 4.420 nan 0.000 0.268 81 P C 0.813 178.072 177.300 -0.069 0.000 1.208 81 P CA -0.275 62.919 63.100 0.157 0.000 0.777 81 P CB 0.518 32.255 31.700 0.063 0.000 0.875 82 K N 1.685 121.779 120.400 -0.510 0.000 2.057 82 K HA -0.154 4.167 4.320 0.001 0.000 0.207 82 K C 1.618 178.025 176.600 -0.321 0.000 1.049 82 K CA 1.658 57.512 56.287 -0.721 0.000 0.931 82 K CB -0.566 31.277 32.500 -1.094 0.000 0.714 82 K HN 0.419 nan 8.250 nan 0.000 0.440 83 I N -0.673 119.763 120.570 -0.223 0.000 2.657 83 I HA -0.176 3.995 4.170 0.001 0.000 0.261 83 I C 1.859 177.932 176.117 -0.073 0.000 1.212 83 I CA 0.821 62.047 61.300 -0.125 0.000 1.453 83 I CB -0.871 37.076 38.000 -0.088 0.000 1.092 83 I HN -0.203 nan 8.210 nan 0.000 0.452 84 V N 1.277 121.157 119.914 -0.056 0.000 2.469 84 V HA -0.299 3.822 4.120 0.001 0.000 0.251 84 V C 2.566 178.655 176.094 -0.009 0.000 1.064 84 V CA 2.563 64.854 62.300 -0.014 0.000 1.066 84 V CB -1.362 30.471 31.823 0.017 0.000 0.667 84 V HN 0.587 nan 8.190 nan 0.000 0.461 85 T N 0.491 115.033 114.554 -0.020 0.000 2.674 85 T HA -0.195 4.156 4.350 0.001 0.000 0.265 85 T C 2.097 176.793 174.700 -0.007 0.000 1.039 85 T CA 1.728 63.828 62.100 -0.000 0.000 1.150 85 T CB -0.481 68.387 68.868 0.001 0.000 0.864 85 T HN 0.591 nan 8.240 nan 0.000 0.427 86 A N 1.097 123.901 122.820 -0.025 0.000 1.877 86 A HA -0.023 4.298 4.320 0.001 0.000 0.216 86 A C 2.336 179.911 177.584 -0.016 0.000 1.186 86 A CA 1.271 53.294 52.037 -0.023 0.000 0.620 86 A CB -0.842 18.137 19.000 -0.036 0.000 0.822 86 A HN 0.522 nan 8.150 nan 0.000 0.443 87 I N -0.866 119.694 120.570 -0.016 0.000 2.142 87 I HA -0.276 3.895 4.170 0.001 0.000 0.240 87 I C 2.784 178.900 176.117 -0.002 0.000 1.078 87 I CA 1.343 62.638 61.300 -0.009 0.000 1.343 87 I CB -0.402 37.593 38.000 -0.009 0.000 1.046 87 I HN 0.310 nan 8.210 nan 0.000 0.405 88 Q N 0.606 120.409 119.800 0.004 0.000 2.124 88 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 88 Q C 2.400 178.406 176.000 0.011 0.000 0.977 88 Q CA 1.825 57.635 55.803 0.011 0.000 0.850 88 Q CB -0.391 28.358 28.738 0.019 0.000 0.901 88 Q HN 0.572 nan 8.270 nan 0.000 0.429 89 A N 0.667 123.492 122.820 0.008 0.000 1.902 89 A HA -0.110 4.211 4.320 0.001 0.000 0.217 89 A C 2.282 179.868 177.584 0.002 0.000 1.181 89 A CA 1.911 53.953 52.037 0.007 0.000 0.623 89 A CB -0.619 18.383 19.000 0.003 0.000 0.818 89 A HN 0.371 nan 8.150 nan 0.000 0.443 90 A N 0.219 123.038 122.820 -0.002 0.000 1.898 90 A HA -0.173 4.148 4.320 0.001 0.000 0.216 90 A C 1.861 179.444 177.584 -0.001 0.000 1.181 90 A CA 1.668 53.702 52.037 -0.004 0.000 0.620 90 A CB -0.604 18.392 19.000 -0.006 0.000 0.819 90 A HN 0.526 nan 8.150 nan 0.000 0.442 91 N N -0.139 118.563 118.700 0.002 0.000 2.289 91 N HA -0.109 4.632 4.740 0.001 0.000 0.184 91 N C 1.599 177.113 175.510 0.006 0.000 1.016 91 N CA 1.286 54.338 53.050 0.004 0.000 0.872 91 N CB -0.385 38.106 38.487 0.007 0.000 0.973 91 N HN 0.455 nan 8.380 nan 0.000 0.433 92 M N 0.224 119.829 119.600 0.008 0.000 2.213 92 M HA -0.077 4.403 4.480 0.001 0.000 0.263 92 M C 1.901 178.202 176.300 0.003 0.000 1.062 92 M CA 1.338 56.645 55.300 0.010 0.000 1.105 92 M CB -1.295 31.314 32.600 0.016 0.000 1.385 92 M HN 0.226 nan 8.290 nan 0.000 0.417 93 T N -2.140 112.412 114.554 -0.002 0.000 3.072 93 T HA -0.022 4.328 4.350 0.001 0.000 0.266 93 T C 1.639 176.334 174.700 -0.008 0.000 1.127 93 T CA 0.635 62.729 62.100 -0.009 0.000 1.107 93 T CB -0.199 68.663 68.868 -0.011 0.000 0.910 93 T HN 0.410 nan 8.240 nan 0.000 0.513 94 R N 0.191 120.689 120.500 -0.004 0.000 2.397 94 R HA 0.404 4.745 4.340 0.001 0.000 0.241 94 R C 1.638 177.938 176.300 -0.001 0.000 0.914 94 R CA 0.269 56.367 56.100 -0.003 0.000 1.071 94 R CB 0.291 30.590 30.300 -0.001 0.000 1.116 94 R HN 0.445 nan 8.270 nan 0.000 0.524 95 G N 1.525 110.326 108.800 0.001 0.000 2.198 95 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 95 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 95 G C 0.731 175.635 174.900 0.007 0.000 1.025 95 G CA 0.988 46.090 45.100 0.004 0.000 0.769 95 G HN 0.463 nan 8.290 nan 0.000 0.507 96 T N -2.525 112.033 114.554 0.007 0.000 3.069 96 T HA 0.392 4.743 4.350 0.001 0.000 0.252 96 T C 1.324 176.030 174.700 0.011 0.000 1.053 96 T CA 1.145 63.250 62.100 0.008 0.000 0.964 96 T CB 0.387 69.258 68.868 0.007 0.000 1.005 96 T HN 1.238 nan 8.240 nan 0.000 0.532 97 T N -1.412 113.150 114.554 0.013 0.000 2.847 97 T HA 0.569 4.919 4.350 0.001 0.000 0.279 97 T C 1.820 176.530 174.700 0.017 0.000 0.984 97 T CA -0.035 62.075 62.100 0.016 0.000 0.988 97 T CB 0.999 69.879 68.868 0.020 0.000 1.040 97 T HN 0.083 nan 8.240 nan 0.000 0.528 98 G N 0.096 108.907 108.800 0.017 0.000 2.476 98 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 98 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 98 G C 1.471 176.381 174.900 0.018 0.000 1.164 98 G CA 1.292 46.401 45.100 0.015 0.000 0.768 98 G HN 0.840 nan 8.290 nan 0.000 0.560 99 V N 0.025 119.953 119.914 0.025 0.000 2.407 99 V HA -0.188 3.932 4.120 0.001 0.000 0.248 99 V C 2.894 179.007 176.094 0.032 0.000 1.055 99 V CA 1.540 63.860 62.300 0.032 0.000 1.049 99 V CB -1.341 30.509 31.823 0.045 0.000 0.662 99 V HN 0.451 nan 8.190 nan 0.000 0.455 100 C N -0.009 119.308 119.300 0.027 0.000 2.429 100 C HA -0.074 4.387 4.460 0.001 0.000 0.277 100 C C 2.881 177.883 174.990 0.019 0.000 1.262 100 C CA 0.975 60.007 59.018 0.023 0.000 1.733 100 C CB -0.891 26.859 27.740 0.017 0.000 2.010 100 C HN 0.462 nan 8.230 nan 0.000 0.483 101 V N 0.790 120.714 119.914 0.017 0.000 2.379 101 V HA -0.160 3.961 4.120 0.001 0.000 0.245 101 V C 2.276 178.379 176.094 0.016 0.000 1.044 101 V CA 1.705 64.013 62.300 0.014 0.000 1.036 101 V CB -0.513 31.317 31.823 0.012 0.000 0.664 101 V HN 0.549 nan 8.190 nan 0.000 0.453 102 L N -0.147 121.086 121.223 0.017 0.000 2.156 102 L HA -0.032 4.308 4.340 0.001 0.000 0.208 102 L C 2.679 179.563 176.870 0.024 0.000 1.095 102 L CA 1.214 56.065 54.840 0.019 0.000 0.770 102 L CB -0.715 41.354 42.059 0.016 0.000 0.914 102 L HN 0.340 nan 8.230 nan 0.000 0.439 103 A N 0.287 123.124 122.820 0.029 0.000 1.898 103 A HA -0.129 4.192 4.320 0.001 0.000 0.216 103 A C 2.552 180.151 177.584 0.026 0.000 1.181 103 A CA 1.577 53.635 52.037 0.034 0.000 0.620 103 A CB -0.630 18.396 19.000 0.044 0.000 0.819 103 A HN 0.364 nan 8.150 nan 0.000 0.442 104 A N -0.986 121.846 122.820 0.021 0.000 1.940 104 A HA -0.223 4.097 4.320 0.001 0.000 0.219 104 A C 2.127 179.719 177.584 0.013 0.000 1.176 104 A CA 2.118 54.164 52.037 0.015 0.000 0.631 104 A CB -0.514 18.493 19.000 0.012 0.000 0.814 104 A HN 0.522 nan 8.150 nan 0.000 0.446 105 Q N -0.469 119.340 119.800 0.015 0.000 2.226 105 Q HA 0.031 4.371 4.340 0.001 0.000 0.204 105 Q C 1.747 177.755 176.000 0.014 0.000 0.975 105 Q CA 1.682 57.493 55.803 0.014 0.000 0.866 105 Q CB -0.430 28.317 28.738 0.015 0.000 0.915 105 Q HN 0.595 nan 8.270 nan 0.000 0.440 106 A N -1.327 121.503 122.820 0.017 0.000 2.275 106 A HA 0.444 4.765 4.320 0.001 0.000 0.212 106 A C 1.309 178.899 177.584 0.011 0.000 1.201 106 A CA 0.540 52.587 52.037 0.016 0.000 0.843 106 A CB -0.427 18.587 19.000 0.023 0.000 0.873 106 A HN 0.504 nan 8.150 nan 0.000 0.492 107 G N -1.440 107.366 108.800 0.011 0.000 2.198 107 G HA2 0.112 4.073 3.960 0.001 0.000 0.257 107 G HA3 0.112 4.073 3.960 0.001 0.000 0.257 107 G C 0.267 175.171 174.900 0.007 0.000 1.042 107 G CA 0.491 45.595 45.100 0.006 0.000 0.791 107 G HN 1.578 nan 8.290 nan 0.000 0.502 108 A N -1.138 121.692 122.820 0.017 0.000 2.320 108 A HA 1.043 5.363 4.320 0.001 0.000 0.334 108 A C 0.228 177.838 177.584 0.043 0.000 1.147 108 A CA 0.635 52.687 52.037 0.025 0.000 0.820 108 A CB 1.216 20.236 19.000 0.032 0.000 1.218 108 A HN 1.702 nan 8.150 nan 0.000 0.482 109 K N 0.442 120.885 120.400 0.071 0.000 2.138 109 K HA 0.659 4.980 4.320 0.001 0.000 0.263 109 K C -0.732 175.961 176.600 0.156 0.000 0.965 109 K CA -0.528 55.810 56.287 0.085 0.000 0.868 109 K CB 1.281 33.836 32.500 0.091 0.000 1.083 109 K HN 0.888 nan 8.250 nan 0.000 0.443 110 V N 4.051 124.016 119.914 0.085 0.000 2.407 110 V HA 0.306 4.427 4.120 0.001 0.000 0.278 110 V C -0.215 175.917 176.094 0.062 0.000 1.037 110 V CA -0.713 61.657 62.300 0.117 0.000 0.900 110 V CB 0.885 32.746 31.823 0.062 0.000 0.983 110 V HN 0.901 nan 8.190 nan 0.000 0.459 111 H N 3.461 122.590 119.070 0.098 0.000 2.551 111 H HA 0.425 4.982 4.556 0.001 0.000 0.321 111 H C -0.911 174.462 175.328 0.075 0.000 1.028 111 H CA -0.523 55.595 56.048 0.116 0.000 1.215 111 H CB 2.062 31.950 29.762 0.210 0.000 1.414 111 H HN 0.417 nan 8.280 nan 0.000 0.480 112 V N 6.459 126.433 119.914 0.100 0.000 2.364 112 V HA 0.271 4.392 4.120 0.001 0.000 0.272 112 V C 0.430 176.537 176.094 0.021 0.000 1.036 112 V CA -0.426 61.907 62.300 0.055 0.000 0.880 112 V CB 0.814 32.651 31.823 0.023 0.000 0.991 112 V HN 0.558 nan 8.190 nan 0.000 0.460 113 I N 3.711 124.281 120.570 -0.001 0.000 2.406 113 I HA 0.382 4.552 4.170 0.001 0.000 0.290 113 I C -0.505 175.580 176.117 -0.053 0.000 0.999 113 I CA -0.438 60.822 61.300 -0.066 0.000 1.124 113 I CB 1.978 39.899 38.000 -0.132 0.000 1.289 113 I HN 0.496 nan 8.210 nan 0.000 0.441 114 D N 6.178 126.539 120.400 -0.065 0.000 2.347 114 D HA 0.211 4.851 4.640 0.001 0.000 0.235 114 D C 0.544 176.794 176.300 -0.082 0.000 1.149 114 D CA -0.269 53.699 54.000 -0.054 0.000 0.850 114 D CB 1.641 42.410 40.800 -0.050 0.000 1.061 114 D HN 0.359 nan 8.370 nan 0.000 0.487 115 V N 1.480 121.355 119.914 -0.064 0.000 3.427 115 V HA 0.592 4.713 4.120 0.001 0.000 0.305 115 V C 0.896 176.890 176.094 -0.166 0.000 1.412 115 V CA 0.287 62.516 62.300 -0.118 0.000 1.086 115 V CB 0.298 32.083 31.823 -0.063 0.000 0.964 115 V HN 0.639 nan 8.190 nan 0.000 0.439 116 G N 0.745 109.518 108.800 -0.045 0.000 4.154 116 G HA2 0.172 4.133 3.960 0.001 0.000 0.228 116 G HA3 0.172 4.133 3.960 0.001 0.000 0.228 116 G C -0.429 174.526 174.900 0.092 0.000 2.157 116 G CA -0.581 44.556 45.100 0.061 0.000 1.088 116 G HN 0.331 nan 8.290 nan 0.000 0.506 117 I N 0.850 121.431 120.570 0.018 0.000 2.529 117 I HA 0.165 4.336 4.170 0.001 0.000 0.284 117 I C 0.039 176.152 176.117 -0.008 0.000 1.082 117 I CA -0.273 61.028 61.300 0.002 0.000 1.406 117 I CB 1.199 39.192 38.000 -0.012 0.000 1.405 117 I HN 0.030 nan 8.210 nan 0.000 0.548 118 D N 6.256 126.642 120.400 -0.023 0.000 2.558 118 D HA 0.543 5.184 4.640 0.001 0.000 0.221 118 D C -0.424 175.848 176.300 -0.046 0.000 1.143 118 D CA 0.232 54.213 54.000 -0.032 0.000 1.010 118 D CB 0.033 40.802 40.800 -0.052 0.000 1.068 118 D HN 0.659 nan 8.370 nan 0.000 0.511 119 A N 2.243 125.042 122.820 -0.035 0.000 2.483 119 A HA 0.386 4.707 4.320 0.001 0.000 0.294 119 A C -0.559 177.007 177.584 -0.030 0.000 1.077 119 A CA -0.855 51.160 52.037 -0.037 0.000 0.633 119 A CB 0.602 19.577 19.000 -0.041 0.000 1.318 119 A HN 0.243 nan 8.150 nan 0.000 0.455 120 E N 0.613 120.796 120.200 -0.028 0.000 2.408 120 E HA 0.347 4.698 4.350 0.001 0.000 0.259 120 E C -2.206 174.379 176.600 -0.026 0.000 1.110 120 E CA -1.248 55.137 56.400 -0.025 0.000 0.929 120 E CB 0.029 29.716 29.700 -0.022 0.000 0.971 120 E HN 0.335 nan 8.360 nan 0.000 0.438 121 P HA -0.021 nan 4.420 nan 0.000 0.265 121 P C -0.787 176.499 177.300 -0.023 0.000 1.187 121 P CA 0.635 63.719 63.100 -0.027 0.000 0.766 121 P CB 0.357 32.041 31.700 -0.027 0.000 0.820 122 I N 5.058 125.614 120.570 -0.023 0.000 2.339 122 I HA 0.276 4.447 4.170 0.001 0.000 0.290 122 I C -2.045 174.062 176.117 -0.017 0.000 0.994 122 I CA -2.556 58.733 61.300 -0.019 0.000 1.191 122 I CB 1.372 39.361 38.000 -0.017 0.000 1.343 122 I HN 0.171 nan 8.210 nan 0.000 0.458 123 P HA 0.134 nan 4.420 nan 0.000 0.268 123 P C 0.868 178.160 177.300 -0.012 0.000 1.205 123 P CA 0.470 63.562 63.100 -0.013 0.000 0.771 123 P CB 0.737 32.430 31.700 -0.011 0.000 0.858 124 G N 0.691 109.484 108.800 -0.011 0.000 2.241 124 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 124 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 124 G C 0.040 174.931 174.900 -0.013 0.000 0.998 124 G CA -0.077 45.016 45.100 -0.012 0.000 0.621 124 G HN 0.555 nan 8.290 nan 0.000 0.519 125 V N 1.986 121.891 119.914 -0.015 0.000 2.439 125 V HA 0.514 4.635 4.120 0.001 0.000 0.282 125 V C 1.133 177.211 176.094 -0.026 0.000 1.039 125 V CA -0.658 61.631 62.300 -0.018 0.000 0.913 125 V CB 1.792 33.603 31.823 -0.020 0.000 0.983 125 V HN 0.347 nan 8.190 nan 0.000 0.460 126 V N 4.669 124.565 119.914 -0.032 0.000 2.540 126 V HA 0.040 4.161 4.120 0.001 0.000 0.297 126 V C 0.644 176.684 176.094 -0.089 0.000 1.024 126 V CA -0.041 62.221 62.300 -0.062 0.000 1.105 126 V CB 0.364 32.109 31.823 -0.130 0.000 0.938 126 V HN 0.876 nan 8.190 nan 0.000 0.482 127 N N 5.719 124.372 118.700 -0.078 0.000 2.437 127 N HA 0.400 5.140 4.740 0.001 0.000 0.243 127 N C -0.195 175.251 175.510 -0.107 0.000 1.041 127 N CA -0.139 52.861 53.050 -0.082 0.000 0.940 127 N CB 0.916 39.368 38.487 -0.059 0.000 1.133 127 N HN 0.711 nan 8.380 nan 0.000 0.506 128 M N 2.861 122.384 119.600 -0.129 0.000 2.848 128 M HA 0.160 4.641 4.480 0.001 0.000 0.420 128 M C -0.245 175.952 176.300 -0.172 0.000 1.304 128 M CA -0.474 54.739 55.300 -0.146 0.000 0.844 128 M CB 0.619 33.117 32.600 -0.169 0.000 1.451 128 M HN 0.267 nan 8.290 nan 0.000 0.511 129 R N -0.289 120.115 120.500 -0.160 0.000 2.522 129 R HA 0.178 4.518 4.340 0.001 0.000 0.284 129 R C 0.578 176.707 176.300 -0.285 0.000 1.032 129 R CA -0.293 55.682 56.100 -0.208 0.000 1.049 129 R CB 0.442 30.658 30.300 -0.140 0.000 0.956 129 R HN 0.007 nan 8.270 nan 0.000 0.422 130 V N 1.566 121.171 119.914 -0.515 0.000 2.535 130 V HA 0.112 4.232 4.120 0.001 0.000 0.246 130 V C 0.972 176.822 176.094 -0.407 0.000 1.045 130 V CA 1.825 63.773 62.300 -0.588 0.000 1.058 130 V CB -0.431 30.716 31.823 -1.126 0.000 0.689 130 V HN 1.003 nan 8.190 nan 0.000 0.461 131 A N -1.136 121.466 122.820 -0.364 0.000 2.540 131 A HA 0.551 4.872 4.320 0.001 0.000 0.291 131 A C -0.665 176.947 177.584 0.045 0.000 1.083 131 A CA -0.743 51.258 52.037 -0.061 0.000 0.650 131 A CB 0.684 19.737 19.000 0.089 0.000 1.292 131 A HN 0.037 nan 8.150 nan 0.000 0.435 132 R N 0.897 121.432 120.500 0.058 0.000 3.268 132 R HA 0.423 4.763 4.340 0.001 0.000 0.217 132 R C 0.522 176.873 176.300 0.085 0.000 1.568 132 R CA 1.098 57.228 56.100 0.050 0.000 1.322 132 R CB -0.489 29.820 30.300 0.015 0.000 1.280 132 R HN 1.940 nan 8.270 nan 0.000 0.667 133 G N 0.908 109.801 108.800 0.156 0.000 2.705 133 G HA2 -0.238 3.722 3.960 0.001 0.000 0.686 133 G HA3 -0.238 3.722 3.960 0.001 0.000 0.686 133 G C 0.109 175.038 174.900 0.048 0.000 1.285 133 G CA -0.594 44.547 45.100 0.068 0.000 0.800 133 G HN 0.690 nan 8.290 nan 0.000 0.611 134 C N 1.219 120.290 119.300 -0.382 0.000 2.403 134 C HA 0.971 5.432 4.460 0.001 0.000 0.361 134 C C 1.583 176.434 174.990 -0.231 0.000 1.274 134 C CA 0.122 58.762 59.018 -0.630 0.000 2.433 134 C CB 0.797 27.825 27.740 -1.188 0.000 2.323 134 C HN 2.283 nan 8.230 nan 0.000 0.614 135 G N 1.135 109.842 108.800 -0.155 0.000 2.614 135 G HA2 0.232 4.192 3.960 0.001 0.000 0.239 135 G HA3 0.232 4.192 3.960 0.001 0.000 0.239 135 G C 0.040 174.913 174.900 -0.045 0.000 1.240 135 G CA -0.210 44.854 45.100 -0.060 0.000 0.842 135 G HN 1.032 nan 8.290 nan 0.000 0.584 136 N N 1.024 119.721 118.700 -0.006 0.000 2.406 136 N HA -0.015 4.725 4.740 0.001 0.000 0.265 136 N C 1.814 177.323 175.510 -0.001 0.000 1.203 136 N CA -0.543 52.515 53.050 0.014 0.000 0.945 136 N CB 0.255 38.758 38.487 0.028 0.000 1.165 136 N HN 0.483 nan 8.380 nan 0.000 0.485 137 I N 1.163 121.731 120.570 -0.004 0.000 2.850 137 I HA -0.118 4.052 4.170 0.001 0.000 0.266 137 I C 1.548 177.657 176.117 -0.014 0.000 1.257 137 I CA 0.943 62.234 61.300 -0.015 0.000 1.465 137 I CB -0.277 37.713 38.000 -0.017 0.000 1.091 137 I HN 0.371 nan 8.210 nan 0.000 0.467 138 A N 1.674 124.488 122.820 -0.009 0.000 2.015 138 A HA -0.014 4.307 4.320 0.001 0.000 0.219 138 A C 2.178 179.756 177.584 -0.011 0.000 1.163 138 A CA 1.879 53.908 52.037 -0.012 0.000 0.646 138 A CB -0.546 18.446 19.000 -0.012 0.000 0.806 138 A HN 0.581 nan 8.150 nan 0.000 0.448 139 V N -5.389 114.521 119.914 -0.008 0.000 3.432 139 V HA 0.659 4.779 4.120 0.001 0.000 0.298 139 V C 0.604 176.694 176.094 -0.007 0.000 1.464 139 V CA 0.415 62.711 62.300 -0.007 0.000 1.046 139 V CB -0.408 31.413 31.823 -0.002 0.000 0.887 139 V HN 0.932 nan 8.190 nan 0.000 0.441 140 G N 0.506 109.300 108.800 -0.010 0.000 2.340 140 G HA2 0.457 4.417 3.960 0.001 0.000 0.299 140 G HA3 0.457 4.417 3.960 0.001 0.000 0.299 140 G C -3.537 171.354 174.900 -0.016 0.000 1.291 140 G CA -0.297 44.796 45.100 -0.011 0.000 0.841 140 G HN 0.070 nan 8.290 nan 0.000 0.500 141 P HA 0.385 nan 4.420 nan 0.000 0.274 141 P C 0.742 178.022 177.300 -0.032 0.000 1.231 141 P CA 0.631 63.719 63.100 -0.021 0.000 0.790 141 P CB 1.819 33.512 31.700 -0.011 0.000 0.951 142 A N 3.690 126.479 122.820 -0.053 0.000 1.968 142 A HA 0.052 4.373 4.320 0.001 0.000 0.217 142 A C 1.357 178.875 177.584 -0.110 0.000 1.169 142 A CA 1.557 53.526 52.037 -0.114 0.000 0.638 142 A CB -0.668 18.244 19.000 -0.146 0.000 0.812 142 A HN 0.778 nan 8.150 nan 0.000 0.446 143 M N -3.249 116.339 119.600 -0.020 0.000 3.147 143 M HA 0.465 4.945 4.480 0.001 0.000 0.276 143 M C -0.591 175.743 176.300 0.058 0.000 1.211 143 M CA -0.340 55.001 55.300 0.068 0.000 0.820 143 M CB 1.318 34.035 32.600 0.195 0.000 1.621 143 M HN 0.144 nan 8.290 nan 0.000 0.507 144 S N 0.070 115.812 115.700 0.071 0.000 2.652 144 S HA 0.436 4.906 4.470 0.001 0.000 0.270 144 S C 0.676 175.304 174.600 0.046 0.000 1.243 144 S CA -0.508 57.719 58.200 0.045 0.000 0.999 144 S CB 1.940 65.162 63.200 0.037 0.000 0.973 144 S HN 0.930 nan 8.310 nan 0.000 0.544 145 R N -0.430 120.088 120.500 0.031 0.000 2.096 145 R HA -0.056 4.284 4.340 0.001 0.000 0.235 145 R C 1.839 178.156 176.300 0.029 0.000 1.127 145 R CA 1.065 57.182 56.100 0.029 0.000 0.968 145 R CB -0.606 29.707 30.300 0.021 0.000 0.861 145 R HN 0.712 nan 8.270 nan 0.000 0.440 146 L N 1.266 122.503 121.223 0.023 0.000 2.012 146 L HA -0.209 4.132 4.340 0.001 0.000 0.210 146 L C 2.353 179.233 176.870 0.017 0.000 1.073 146 L CA 1.820 56.670 54.840 0.016 0.000 0.748 146 L CB -0.476 41.590 42.059 0.011 0.000 0.891 146 L HN 0.221 nan 8.230 nan 0.000 0.431 147 Q N -1.585 118.232 119.800 0.029 0.000 2.124 147 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 147 Q C 2.254 178.278 176.000 0.040 0.000 0.977 147 Q CA 1.481 57.300 55.803 0.027 0.000 0.850 147 Q CB -0.281 28.497 28.738 0.066 0.000 0.901 147 Q HN 0.625 nan 8.270 nan 0.000 0.429 148 A N 1.245 124.104 122.820 0.064 0.000 1.873 148 A HA -0.216 4.105 4.320 0.001 0.000 0.215 148 A C 1.821 179.427 177.584 0.036 0.000 1.186 148 A CA 1.401 53.479 52.037 0.068 0.000 0.616 148 A CB -0.401 18.641 19.000 0.069 0.000 0.823 148 A HN 0.305 nan 8.150 nan 0.000 0.442 149 E N -0.238 119.977 120.200 0.025 0.000 2.110 149 E HA -0.131 4.219 4.350 0.001 0.000 0.193 149 E C 2.264 178.865 176.600 0.001 0.000 0.988 149 E CA 0.930 57.337 56.400 0.013 0.000 0.804 149 E CB -0.267 29.439 29.700 0.011 0.000 0.745 149 E HN 0.623 nan 8.360 nan 0.000 0.458 150 A N 1.036 123.853 122.820 -0.005 0.000 1.898 150 A HA -0.147 4.174 4.320 0.001 0.000 0.216 150 A C 2.133 179.700 177.584 -0.029 0.000 1.181 150 A CA 0.912 52.937 52.037 -0.019 0.000 0.620 150 A CB -0.441 18.543 19.000 -0.028 0.000 0.819 150 A HN 0.209 nan 8.150 nan 0.000 0.442 151 L N -0.220 120.985 121.223 -0.031 0.000 2.056 151 L HA -0.043 4.297 4.340 0.001 0.000 0.207 151 L C 2.279 179.135 176.870 -0.024 0.000 1.078 151 L CA 1.409 56.224 54.840 -0.042 0.000 0.749 151 L CB -0.493 41.541 42.059 -0.042 0.000 0.901 151 L HN 0.401 nan 8.230 nan 0.000 0.433 152 L N -1.352 119.867 121.223 -0.007 0.000 2.013 152 L HA -0.272 4.068 4.340 0.001 0.000 0.212 152 L C 2.511 179.370 176.870 -0.018 0.000 1.073 152 L CA 1.424 56.259 54.840 -0.008 0.000 0.753 152 L CB -0.633 41.426 42.059 0.000 0.000 0.890 152 L HN 0.335 nan 8.230 nan 0.000 0.432 153 L N -0.029 121.184 121.223 -0.016 0.000 2.046 153 L HA -0.222 4.118 4.340 0.001 0.000 0.208 153 L C 2.470 179.331 176.870 -0.015 0.000 1.077 153 L CA 1.721 56.551 54.840 -0.017 0.000 0.747 153 L CB -0.361 41.689 42.059 -0.015 0.000 0.896 153 L HN 0.191 nan 8.230 nan 0.000 0.432 154 E N -0.855 119.334 120.200 -0.019 0.000 2.038 154 E HA -0.192 4.158 4.350 0.001 0.000 0.195 154 E C 2.079 178.681 176.600 0.003 0.000 1.000 154 E CA 2.032 58.423 56.400 -0.015 0.000 0.803 154 E CB -0.371 29.304 29.700 -0.041 0.000 0.750 154 E HN 0.296 nan 8.360 nan 0.000 0.448 155 V N 0.292 120.195 119.914 -0.017 0.000 2.407 155 V HA -0.249 3.872 4.120 0.001 0.000 0.248 155 V C 2.405 178.507 176.094 0.014 0.000 1.055 155 V CA 1.870 64.168 62.300 -0.003 0.000 1.049 155 V CB -0.662 31.143 31.823 -0.031 0.000 0.662 155 V HN 0.244 nan 8.190 nan 0.000 0.455 156 S N -0.260 115.427 115.700 -0.022 0.000 2.359 156 S HA -0.262 4.209 4.470 0.001 0.000 0.224 156 S C 2.464 177.036 174.600 -0.046 0.000 1.035 156 S CA 2.157 60.324 58.200 -0.055 0.000 1.018 156 S CB -0.445 62.723 63.200 -0.054 0.000 0.876 156 S HN 0.739 nan 8.310 nan 0.000 0.448 157 R N 0.258 120.753 120.500 -0.008 0.000 2.075 157 R HA -0.023 4.317 4.340 0.001 0.000 0.232 157 R C 1.968 178.279 176.300 0.018 0.000 1.126 157 R CA 1.856 57.955 56.100 -0.003 0.000 0.963 157 R CB -1.843 28.465 30.300 0.012 0.000 0.858 157 R HN 0.641 nan 8.270 nan 0.000 0.435 158 Y N 2.006 122.266 120.300 -0.067 0.000 2.165 158 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 158 Y C 2.542 178.391 175.900 -0.085 0.000 1.155 158 Y CA 2.511 60.577 58.100 -0.057 0.000 1.164 158 Y CB -0.289 38.142 38.460 -0.049 0.000 0.978 158 Y HN 0.319 nan 8.280 nan 0.000 0.513 159 T N -1.111 113.412 114.554 -0.051 0.000 2.674 159 T HA -0.270 4.080 4.350 0.001 0.000 0.265 159 T C 2.004 176.545 174.700 -0.266 0.000 1.039 159 T CA 1.620 63.563 62.100 -0.262 0.000 1.150 159 T CB -1.170 67.470 68.868 -0.380 0.000 0.864 159 T HN 0.558 nan 8.240 nan 0.000 0.427 160 c N 1.966 120.454 118.600 -0.186 0.000 2.448 160 c HA 0.051 4.621 4.570 0.001 0.000 0.280 160 c C 2.873 176.924 174.090 -0.066 0.000 1.398 160 c CA 0.907 57.172 56.329 -0.106 0.000 1.774 160 c CB -1.591 40.859 42.510 -0.101 0.000 1.888 160 c HN 0.753 nan 8.230 nan 0.000 0.519 161 D N -0.065 120.270 120.400 -0.108 0.000 2.149 161 D HA -0.045 4.596 4.640 0.001 0.000 0.201 161 D C 1.924 178.152 176.300 -0.119 0.000 0.972 161 D CA 1.251 55.185 54.000 -0.110 0.000 0.835 161 D CB -0.504 40.214 40.800 -0.137 0.000 0.966 161 D HN 0.569 nan 8.370 nan 0.000 0.476 162 L N -0.045 121.079 121.223 -0.164 0.000 2.131 162 L HA -0.009 4.332 4.340 0.001 0.000 0.210 162 L C 3.312 180.182 176.870 0.000 0.000 1.092 162 L CA 1.000 55.773 54.840 -0.111 0.000 0.759 162 L CB -0.256 41.741 42.059 -0.103 0.000 0.903 162 L HN 0.360 nan 8.230 nan 0.000 0.435 163 A N -0.387 122.484 122.820 0.085 0.000 1.940 163 A HA -0.270 4.050 4.320 0.001 0.000 0.219 163 A C 2.184 179.770 177.584 0.004 0.000 1.176 163 A CA 1.601 53.684 52.037 0.077 0.000 0.631 163 A CB -0.431 18.634 19.000 0.109 0.000 0.814 163 A HN 0.512 nan 8.150 nan 0.000 0.446 164 Q N -1.511 118.282 119.800 -0.012 0.000 2.364 164 Q HA -0.086 4.255 4.340 0.001 0.000 0.207 164 Q C 1.922 177.908 176.000 -0.024 0.000 0.970 164 Q CA 1.173 56.964 55.803 -0.020 0.000 0.888 164 Q CB -0.248 28.476 28.738 -0.024 0.000 0.951 164 Q HN 0.701 nan 8.270 nan 0.000 0.469 165 R N 0.254 120.736 120.500 -0.031 0.000 2.480 165 R HA 0.320 4.660 4.340 0.001 0.000 0.277 165 R C 1.159 177.438 176.300 -0.034 0.000 1.008 165 R CA 0.726 56.809 56.100 -0.029 0.000 1.090 165 R CB -0.482 29.801 30.300 -0.027 0.000 1.234 165 R HN 0.409 nan 8.270 nan 0.000 0.549 166 G N -1.131 107.644 108.800 -0.041 0.000 2.194 166 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 166 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 166 G C 0.287 175.133 174.900 -0.090 0.000 0.987 166 G CA 0.063 45.131 45.100 -0.053 0.000 0.635 166 G HN 0.695 nan 8.290 nan 0.000 0.520 167 V N 2.107 121.947 119.914 -0.124 0.000 2.508 167 V HA 0.497 4.617 4.120 0.001 0.000 0.281 167 V C 1.552 177.460 176.094 -0.311 0.000 1.041 167 V CA 1.306 63.450 62.300 -0.261 0.000 1.016 167 V CB 1.220 32.827 31.823 -0.361 0.000 0.984 167 V HN 0.772 nan 8.190 nan 0.000 0.478 168 T N 1.689 116.048 114.554 -0.325 0.000 3.004 168 T HA 0.347 4.697 4.350 0.001 0.000 0.266 168 T C -0.223 174.319 174.700 -0.263 0.000 0.986 168 T CA -0.082 61.883 62.100 -0.225 0.000 0.902 168 T CB 0.283 69.084 68.868 -0.112 0.000 1.118 168 T HN 0.307 nan 8.240 nan 0.000 0.522 169 L N 1.168 122.132 121.223 -0.432 0.000 2.439 169 L HA 0.753 5.093 4.340 0.001 0.000 0.270 169 L C -2.035 174.571 176.870 -0.440 0.000 0.972 169 L CA -1.395 53.275 54.840 -0.284 0.000 0.836 169 L CB 1.436 43.423 42.059 -0.120 0.000 1.255 169 L HN 0.115 nan 8.230 nan 0.000 0.404 170 F N 2.542 122.506 119.950 0.023 0.000 2.507 170 F HA 0.858 5.385 4.527 0.001 0.000 0.327 170 F C 0.971 176.797 175.800 0.044 0.000 1.068 170 F CA -0.388 57.625 58.000 0.021 0.000 0.965 170 F CB 2.324 41.328 39.000 0.007 0.000 1.192 170 F HN 0.597 nan 8.300 nan 0.000 0.476 171 G N 0.747 109.694 108.800 0.246 0.000 2.542 171 G HA2 0.579 4.540 3.960 0.001 0.000 0.311 171 G HA3 0.579 4.540 3.960 0.001 0.000 0.311 171 G C -2.091 172.910 174.900 0.170 0.000 1.298 171 G CA -0.810 44.395 45.100 0.174 0.000 0.973 171 G HN 0.610 nan 8.290 nan 0.000 0.487 172 V N 0.873 120.866 119.914 0.133 0.000 2.715 172 V HA 1.008 5.128 4.120 0.001 0.000 0.310 172 V C 0.350 176.497 176.094 0.087 0.000 1.054 172 V CA 0.478 62.840 62.300 0.102 0.000 0.928 172 V CB 1.866 33.733 31.823 0.073 0.000 1.007 172 V HN 1.370 nan 8.190 nan 0.000 0.437 173 G N 4.234 113.080 108.800 0.076 0.000 2.645 173 G HA2 0.758 4.719 3.960 0.001 0.000 0.292 173 G HA3 0.758 4.719 3.960 0.001 0.000 0.292 173 G C -1.725 173.210 174.900 0.059 0.000 1.415 173 G CA -0.232 44.908 45.100 0.067 0.000 0.785 173 G HN 0.973 nan 8.290 nan 0.000 0.483 174 E N -1.572 118.662 120.200 0.057 0.000 2.458 174 E HA 0.817 5.167 4.350 0.001 0.000 0.278 174 E C -1.721 174.919 176.600 0.066 0.000 1.004 174 E CA -1.111 55.327 56.400 0.063 0.000 0.823 174 E CB 2.141 31.880 29.700 0.065 0.000 1.396 174 E HN 1.055 nan 8.360 nan 0.000 0.463 175 L N -0.425 120.845 121.223 0.077 0.000 2.614 175 L HA 0.801 5.141 4.340 0.001 0.000 0.264 175 L C -1.304 175.630 176.870 0.106 0.000 0.940 175 L CA 0.604 55.490 54.840 0.076 0.000 0.903 175 L CB 1.939 44.033 42.059 0.058 0.000 1.306 175 L HN 0.959 nan 8.230 nan 0.000 0.410 176 G N 5.532 114.407 108.800 0.124 0.000 1.984 176 G HA2 0.393 4.353 3.960 0.001 0.000 0.313 176 G HA3 0.393 4.353 3.960 0.001 0.000 0.313 176 G C -1.079 173.923 174.900 0.170 0.000 1.632 176 G CA -0.894 44.323 45.100 0.195 0.000 0.963 176 G HN 0.318 nan 8.290 nan 0.000 0.595 177 M N 1.697 121.396 119.600 0.165 0.000 2.251 177 M HA 0.378 4.858 4.480 0.001 0.000 0.343 177 M C 1.420 177.860 176.300 0.234 0.000 1.245 177 M CA 1.111 56.527 55.300 0.194 0.000 1.061 177 M CB 0.184 32.904 32.600 0.201 0.000 1.723 177 M HN 1.964 nan 8.290 nan 0.000 0.449 178 A N 3.121 126.033 122.820 0.152 0.000 3.383 178 A HA -0.247 4.073 4.320 0.001 0.000 0.264 178 A C 1.115 178.582 177.584 -0.195 0.000 1.154 178 A CA 1.221 53.281 52.037 0.038 0.000 1.179 178 A CB -2.417 16.684 19.000 0.168 0.000 1.133 178 A HN 0.927 nan 8.150 nan 0.000 0.933 179 N N 0.794 119.312 118.700 -0.303 0.000 2.520 179 N HA -0.075 4.666 4.740 0.001 0.000 0.185 179 N C 1.179 176.594 175.510 -0.159 0.000 1.068 179 N CA 2.156 54.926 53.050 -0.468 0.000 0.911 179 N CB -1.511 36.765 38.487 -0.351 0.000 0.961 179 N HN 1.085 nan 8.380 nan 0.000 0.446 180 T N -5.066 109.468 114.554 -0.033 0.000 3.113 180 T HA 0.020 4.371 4.350 0.001 0.000 0.263 180 T C 1.509 176.263 174.700 0.089 0.000 1.143 180 T CA 1.011 63.174 62.100 0.105 0.000 1.090 180 T CB -0.634 68.304 68.868 0.115 0.000 0.922 180 T HN 0.102 nan 8.240 nan 0.000 0.521 181 T N 2.781 117.328 114.554 -0.012 0.000 2.735 181 T HA 0.058 4.408 4.350 0.001 0.000 0.256 181 T C -0.459 174.236 174.700 -0.008 0.000 1.042 181 T CA 1.034 63.128 62.100 -0.010 0.000 1.147 181 T CB -0.936 67.906 68.868 -0.043 0.000 0.865 181 T HN 0.408 nan 8.240 nan 0.000 0.421 182 P HA 0.072 nan 4.420 nan 0.000 0.221 182 P C 1.245 178.530 177.300 -0.024 0.000 1.150 182 P CA 0.951 64.032 63.100 -0.032 0.000 0.800 182 P CB -0.091 31.594 31.700 -0.024 0.000 0.787 183 A N 0.783 123.589 122.820 -0.023 0.000 1.898 183 A HA 0.013 4.333 4.320 0.001 0.000 0.216 183 A C 2.494 180.069 177.584 -0.015 0.000 1.181 183 A CA 1.880 53.868 52.037 -0.082 0.000 0.620 183 A CB -1.451 17.453 19.000 -0.160 0.000 0.819 183 A HN 0.216 nan 8.150 nan 0.000 0.442 184 A N -0.030 122.896 122.820 0.178 0.000 1.902 184 A HA 0.175 4.496 4.320 0.001 0.000 0.217 184 A C 2.501 180.136 177.584 0.086 0.000 1.181 184 A CA 2.015 54.196 52.037 0.240 0.000 0.623 184 A CB -1.013 18.107 19.000 0.200 0.000 0.818 184 A HN 1.020 nan 8.150 nan 0.000 0.443 185 A N -0.502 122.333 122.820 0.024 0.000 1.883 185 A HA -0.171 4.149 4.320 0.001 0.000 0.217 185 A C 2.288 179.829 177.584 -0.072 0.000 1.186 185 A CA 1.927 53.948 52.037 -0.027 0.000 0.624 185 A CB -0.568 18.408 19.000 -0.041 0.000 0.822 185 A HN 0.531 nan 8.150 nan 0.000 0.444 186 M N -0.824 118.732 119.600 -0.074 0.000 2.080 186 M HA -0.157 4.323 4.480 0.001 0.000 0.260 186 M C 2.176 178.449 176.300 -0.044 0.000 1.068 186 M CA 1.639 56.866 55.300 -0.122 0.000 1.109 186 M CB -0.485 32.107 32.600 -0.013 0.000 1.342 186 M HN 0.284 nan 8.290 nan 0.000 0.405 187 V N -0.533 119.397 119.914 0.026 0.000 2.287 187 V HA -0.288 3.832 4.120 0.001 0.000 0.248 187 V C 2.473 178.581 176.094 0.023 0.000 1.053 187 V CA 2.200 64.539 62.300 0.066 0.000 1.027 187 V CB -0.871 31.002 31.823 0.083 0.000 0.646 187 V HN 0.557 nan 8.190 nan 0.000 0.447 188 S N -0.321 115.382 115.700 0.005 0.000 2.365 188 S HA -0.200 4.271 4.470 0.001 0.000 0.225 188 S C 1.972 176.534 174.600 -0.065 0.000 1.039 188 S CA 2.179 60.366 58.200 -0.022 0.000 1.033 188 S CB -0.286 62.904 63.200 -0.016 0.000 0.887 188 S HN 0.330 nan 8.310 nan 0.000 0.447 189 V N 0.810 120.648 119.914 -0.127 0.000 2.307 189 V HA -0.068 4.052 4.120 0.001 0.000 0.245 189 V C 2.186 178.182 176.094 -0.163 0.000 1.045 189 V CA 1.859 64.039 62.300 -0.199 0.000 1.024 189 V CB -0.912 30.698 31.823 -0.356 0.000 0.651 189 V HN 0.485 nan 8.190 nan 0.000 0.449 190 F N 1.173 121.082 119.950 -0.068 0.000 2.259 190 F HA -0.097 4.430 4.527 0.001 0.000 0.298 190 F C 2.597 178.319 175.800 -0.130 0.000 1.088 190 F CA 1.651 59.607 58.000 -0.074 0.000 1.358 190 F CB -1.049 37.910 39.000 -0.069 0.000 1.040 190 F HN 0.332 nan 8.300 nan 0.000 0.505 191 T N -3.835 110.683 114.554 -0.060 0.000 3.060 191 T HA 0.363 4.714 4.350 0.001 0.000 0.249 191 T C 1.687 176.282 174.700 -0.175 0.000 1.079 191 T CA 0.482 62.332 62.100 -0.417 0.000 1.013 191 T CB -0.046 68.338 68.868 -0.807 0.000 0.975 191 T HN 0.402 nan 8.240 nan 0.000 0.518 192 G N 1.071 109.832 108.800 -0.064 0.000 2.179 192 G HA2 -0.239 3.721 3.960 0.001 0.000 0.257 192 G HA3 -0.239 3.721 3.960 0.001 0.000 0.257 192 G C 0.071 174.962 174.900 -0.015 0.000 1.010 192 G CA 0.223 45.311 45.100 -0.019 0.000 0.736 192 G HN 0.715 nan 8.290 nan 0.000 0.513 193 S N -0.495 115.184 115.700 -0.034 0.000 2.616 193 S HA 0.500 4.970 4.470 0.001 0.000 0.277 193 S C 0.113 174.712 174.600 -0.002 0.000 1.234 193 S CA -0.283 57.913 58.200 -0.007 0.000 1.028 193 S CB 1.647 64.844 63.200 -0.004 0.000 0.988 193 S HN 0.501 nan 8.310 nan 0.000 0.522 194 D N 0.858 121.262 120.400 0.007 0.000 2.372 194 D HA 0.423 5.064 4.640 0.001 0.000 0.243 194 D C 1.092 177.396 176.300 0.007 0.000 1.121 194 D CA 0.095 54.097 54.000 0.003 0.000 0.898 194 D CB 0.850 41.652 40.800 0.005 0.000 1.202 194 D HN 0.439 nan 8.370 nan 0.000 0.428 195 A N 3.600 126.421 122.820 0.001 0.000 1.903 195 A HA -0.251 4.070 4.320 0.001 0.000 0.219 195 A C 2.241 179.829 177.584 0.006 0.000 1.191 195 A CA 2.927 54.967 52.037 0.005 0.000 0.638 195 A CB -1.494 17.503 19.000 -0.004 0.000 0.823 195 A HN 0.703 nan 8.150 nan 0.000 0.451 196 K N -1.351 119.049 120.400 0.000 0.000 2.152 196 K HA -0.083 4.238 4.320 0.001 0.000 0.206 196 K C 2.039 178.639 176.600 0.000 0.000 1.048 196 K CA 2.432 58.717 56.287 -0.003 0.000 0.933 196 K CB -1.678 30.820 32.500 -0.004 0.000 0.721 196 K HN 0.913 nan 8.250 nan 0.000 0.447 197 E N 0.243 120.449 120.200 0.010 0.000 2.347 197 E HA 0.112 4.463 4.350 0.001 0.000 0.196 197 E C 1.975 178.590 176.600 0.024 0.000 1.008 197 E CA 1.466 57.877 56.400 0.017 0.000 0.852 197 E CB -0.429 29.287 29.700 0.027 0.000 0.783 197 E HN 1.007 nan 8.360 nan 0.000 0.505 198 V N -3.393 116.540 119.914 0.032 0.000 3.477 198 V HA 0.421 4.541 4.120 0.001 0.000 0.297 198 V C 0.802 176.904 176.094 0.013 0.000 1.433 198 V CA -0.249 62.086 62.300 0.058 0.000 1.052 198 V CB 0.492 32.399 31.823 0.141 0.000 0.895 198 V HN 0.145 nan 8.190 nan 0.000 0.438 199 V N 2.352 122.258 119.914 -0.013 0.000 2.461 199 V HA 0.804 4.925 4.120 0.001 0.000 0.275 199 V C 1.027 177.063 176.094 -0.098 0.000 1.047 199 V CA 0.765 63.041 62.300 -0.041 0.000 0.955 199 V CB 0.646 32.457 31.823 -0.020 0.000 0.988 199 V HN 0.546 nan 8.190 nan 0.000 0.471 200 G N 3.191 111.897 108.800 -0.155 0.000 3.075 200 G HA2 0.547 4.507 3.960 0.001 0.000 0.253 200 G HA3 0.547 4.507 3.960 0.001 0.000 0.253 200 G C 0.514 175.351 174.900 -0.105 0.000 1.353 200 G CA -0.531 44.475 45.100 -0.158 0.000 1.051 200 G HN 0.837 nan 8.290 nan 0.000 0.553 201 I N -1.451 119.066 120.570 -0.088 0.000 3.564 201 I HA 0.346 4.517 4.170 0.001 0.000 0.294 201 I C 1.393 177.482 176.117 -0.046 0.000 1.289 201 I CA 0.481 61.746 61.300 -0.057 0.000 1.325 201 I CB -0.669 37.306 38.000 -0.042 0.000 1.039 201 I HN 0.854 nan 8.210 nan 0.000 0.474 202 G N 2.218 110.983 108.800 -0.058 0.000 2.652 202 G HA2 -0.408 3.552 3.960 0.001 0.000 0.318 202 G HA3 -0.408 3.552 3.960 0.001 0.000 0.318 202 G C 0.470 175.367 174.900 -0.005 0.000 1.295 202 G CA 0.592 45.678 45.100 -0.024 0.000 0.999 202 G HN 1.058 nan 8.290 nan 0.000 0.548 203 A N 0.542 123.369 122.820 0.012 0.000 3.004 203 A HA 0.531 4.852 4.320 0.001 0.000 0.286 203 A C 0.979 178.572 177.584 0.015 0.000 1.632 203 A CA 0.881 52.931 52.037 0.022 0.000 1.339 203 A CB -0.901 18.123 19.000 0.040 0.000 1.136 203 A HN 1.503 nan 8.150 nan 0.000 0.577 204 N N -0.630 118.073 118.700 0.004 0.000 2.738 204 N HA -0.154 4.586 4.740 0.001 0.000 0.249 204 N C -0.450 175.056 175.510 -0.007 0.000 1.047 204 N CA 0.718 53.768 53.050 0.000 0.000 0.707 204 N CB -1.326 37.166 38.487 0.008 0.000 0.937 204 N HN 0.633 nan 8.380 nan 0.000 0.545 205 L N 1.071 122.283 121.223 -0.017 0.000 2.410 205 L HA 0.344 4.684 4.340 0.001 0.000 0.273 205 L C -1.690 175.164 176.870 -0.027 0.000 1.144 205 L CA -0.918 53.906 54.840 -0.028 0.000 0.863 205 L CB 0.316 42.352 42.059 -0.040 0.000 1.140 205 L HN -0.031 nan 8.230 nan 0.000 0.463 206 P HA 0.106 nan 4.420 nan 0.000 0.265 206 P C -2.141 175.143 177.300 -0.028 0.000 1.187 206 P CA -0.367 62.719 63.100 -0.024 0.000 0.766 206 P CB 0.124 31.809 31.700 -0.024 0.000 0.820 207 P HA -0.214 nan 4.420 nan 0.000 0.219 207 P C 1.619 178.904 177.300 -0.025 0.000 1.146 207 P CA 1.883 64.968 63.100 -0.024 0.000 0.808 207 P CB -0.364 31.325 31.700 -0.020 0.000 0.779 208 S N -1.382 114.303 115.700 -0.025 0.000 2.453 208 S HA 0.020 4.490 4.470 0.001 0.000 0.231 208 S C 2.087 176.668 174.600 -0.031 0.000 1.005 208 S CA 1.509 59.694 58.200 -0.025 0.000 0.949 208 S CB -0.739 62.447 63.200 -0.023 0.000 0.774 208 S HN 0.444 nan 8.310 nan 0.000 0.510 209 R N 0.868 121.346 120.500 -0.037 0.000 2.334 209 R HA 0.505 4.845 4.340 0.001 0.000 0.216 209 R C 1.756 178.027 176.300 -0.048 0.000 0.905 209 R CA 0.505 56.577 56.100 -0.047 0.000 1.064 209 R CB -1.123 29.143 30.300 -0.058 0.000 1.046 209 R HN 0.529 nan 8.270 nan 0.000 0.508 210 I N 1.646 122.191 120.570 -0.041 0.000 2.226 210 I HA -0.216 3.954 4.170 0.001 0.000 0.245 210 I C 1.218 177.313 176.117 -0.037 0.000 1.100 210 I CA 1.603 62.879 61.300 -0.040 0.000 1.374 210 I CB -0.800 37.179 38.000 -0.035 0.000 1.057 210 I HN 0.262 nan 8.210 nan 0.000 0.413 211 D N 0.807 121.187 120.400 -0.033 0.000 2.116 211 D HA -0.237 4.404 4.640 0.001 0.000 0.193 211 D C 1.940 178.220 176.300 -0.033 0.000 0.998 211 D CA 1.540 55.522 54.000 -0.029 0.000 0.836 211 D CB -0.488 40.296 40.800 -0.026 0.000 0.951 211 D HN 0.340 nan 8.370 nan 0.000 0.449 212 N N 0.635 119.311 118.700 -0.040 0.000 2.166 212 N HA -0.168 4.572 4.740 0.001 0.000 0.186 212 N C 1.520 177.001 175.510 -0.048 0.000 1.019 212 N CA 1.264 54.287 53.050 -0.045 0.000 0.856 212 N CB 0.031 38.484 38.487 -0.056 0.000 0.993 212 N HN 0.052 nan 8.380 nan 0.000 0.426 213 K N -0.298 120.071 120.400 -0.050 0.000 2.097 213 K HA -0.047 4.274 4.320 0.001 0.000 0.205 213 K C 1.627 178.206 176.600 -0.035 0.000 1.050 213 K CA 1.058 57.316 56.287 -0.048 0.000 0.938 213 K CB -0.034 32.436 32.500 -0.050 0.000 0.718 213 K HN 0.038 nan 8.250 nan 0.000 0.442 214 V N 1.549 121.445 119.914 -0.030 0.000 2.358 214 V HA -0.236 3.884 4.120 0.001 0.000 0.246 214 V C 2.436 178.517 176.094 -0.022 0.000 1.047 214 V CA 2.480 64.766 62.300 -0.022 0.000 1.035 214 V CB -0.905 30.906 31.823 -0.020 0.000 0.658 214 V HN 0.646 nan 8.190 nan 0.000 0.452 215 D N -0.574 119.811 120.400 -0.025 0.000 2.117 215 D HA -0.157 4.484 4.640 0.001 0.000 0.197 215 D C 2.145 178.430 176.300 -0.026 0.000 0.987 215 D CA 1.681 55.666 54.000 -0.024 0.000 0.829 215 D CB -0.442 40.343 40.800 -0.026 0.000 0.961 215 D HN 0.262 nan 8.370 nan 0.000 0.460 216 V N 0.555 120.451 119.914 -0.030 0.000 2.343 216 V HA -0.202 3.918 4.120 0.001 0.000 0.247 216 V C 2.974 179.053 176.094 -0.026 0.000 1.051 216 V CA 1.548 63.830 62.300 -0.031 0.000 1.036 216 V CB -0.155 31.645 31.823 -0.039 0.000 0.654 216 V HN 0.516 nan 8.190 nan 0.000 0.451 217 V N -0.137 119.763 119.914 -0.023 0.000 2.343 217 V HA -0.264 3.857 4.120 0.001 0.000 0.247 217 V C 2.591 178.671 176.094 -0.024 0.000 1.051 217 V CA 2.075 64.362 62.300 -0.020 0.000 1.036 217 V CB -0.792 31.025 31.823 -0.011 0.000 0.654 217 V HN 0.482 nan 8.190 nan 0.000 0.451 218 R N -0.212 120.275 120.500 -0.022 0.000 2.073 218 R HA -0.132 4.208 4.340 0.001 0.000 0.234 218 R C 2.544 178.829 176.300 -0.024 0.000 1.134 218 R CA 1.539 57.626 56.100 -0.022 0.000 0.952 218 R CB -0.373 29.916 30.300 -0.019 0.000 0.850 218 R HN 0.462 nan 8.270 nan 0.000 0.433 219 R N 0.329 120.816 120.500 -0.023 0.000 2.096 219 R HA -0.072 4.268 4.340 0.001 0.000 0.235 219 R C 2.352 178.638 176.300 -0.024 0.000 1.127 219 R CA 1.337 57.424 56.100 -0.022 0.000 0.968 219 R CB -0.353 29.935 30.300 -0.020 0.000 0.861 219 R HN 0.216 nan 8.270 nan 0.000 0.440 220 A N 1.063 123.867 122.820 -0.026 0.000 1.902 220 A HA -0.154 4.166 4.320 0.001 0.000 0.217 220 A C 2.118 179.681 177.584 -0.036 0.000 1.181 220 A CA 1.293 53.312 52.037 -0.029 0.000 0.623 220 A CB -0.442 18.540 19.000 -0.030 0.000 0.818 220 A HN 0.189 nan 8.150 nan 0.000 0.443 221 I N -0.485 120.061 120.570 -0.040 0.000 2.233 221 I HA -0.218 3.953 4.170 0.001 0.000 0.243 221 I C 2.995 179.089 176.117 -0.039 0.000 1.093 221 I CA 0.951 62.222 61.300 -0.048 0.000 1.380 221 I CB -0.393 37.577 38.000 -0.051 0.000 1.067 221 I HN 0.339 nan 8.210 nan 0.000 0.413 222 A N 1.100 123.902 122.820 -0.031 0.000 1.908 222 A HA -0.191 4.129 4.320 0.001 0.000 0.218 222 A C 2.311 179.881 177.584 -0.023 0.000 1.181 222 A CA 1.661 53.683 52.037 -0.025 0.000 0.627 222 A CB -0.850 18.138 19.000 -0.020 0.000 0.818 222 A HN 0.397 nan 8.150 nan 0.000 0.445 223 I N -0.354 120.202 120.570 -0.022 0.000 2.286 223 I HA -0.188 3.982 4.170 0.001 0.000 0.245 223 I C 1.912 178.016 176.117 -0.021 0.000 1.104 223 I CA 1.081 62.370 61.300 -0.019 0.000 1.397 223 I CB -0.348 37.641 38.000 -0.017 0.000 1.072 223 I HN 0.364 nan 8.210 nan 0.000 0.417 224 N N 0.210 118.893 118.700 -0.027 0.000 2.415 224 N HA -0.067 4.673 4.740 0.001 0.000 0.176 224 N C 0.032 175.522 175.510 -0.033 0.000 1.042 224 N CA 0.326 53.358 53.050 -0.030 0.000 0.902 224 N CB 0.164 38.629 38.487 -0.036 0.000 0.986 224 N HN 0.214 nan 8.380 nan 0.000 0.447 225 Q N 0.274 120.052 119.800 -0.037 0.000 2.439 225 Q HA -0.126 4.215 4.340 0.001 0.000 0.325 225 Q C -2.336 173.637 176.000 -0.046 0.000 1.372 225 Q CA 0.455 56.236 55.803 -0.038 0.000 0.909 225 Q CB -1.668 27.055 28.738 -0.026 0.000 1.167 225 Q HN 0.449 nan 8.270 nan 0.000 0.418 226 P HA 0.019 nan 4.420 nan 0.000 0.268 226 P C 0.087 177.338 177.300 -0.083 0.000 1.205 226 P CA -0.107 62.944 63.100 -0.082 0.000 0.771 226 P CB 0.598 32.222 31.700 -0.126 0.000 0.858 227 N N 4.115 122.780 118.700 -0.060 0.000 2.415 227 N HA 0.129 4.869 4.740 0.001 0.000 0.246 227 N C -1.674 173.812 175.510 -0.040 0.000 1.078 227 N CA -2.394 50.634 53.050 -0.036 0.000 0.942 227 N CB 0.255 38.737 38.487 -0.009 0.000 1.140 227 N HN 0.142 nan 8.380 nan 0.000 0.501 228 P HA -0.149 nan 4.420 nan 0.000 0.218 228 P C 0.865 178.247 177.300 0.137 0.000 1.146 228 P CA 1.532 64.624 63.100 -0.013 0.000 0.813 228 P CB 0.226 31.930 31.700 0.007 0.000 0.778 229 R N -0.395 120.159 120.500 0.091 0.000 2.320 229 R HA 0.075 4.415 4.340 0.001 0.000 0.211 229 R C 0.558 176.920 176.300 0.102 0.000 0.931 229 R CA 0.690 56.851 56.100 0.102 0.000 1.071 229 R CB -1.136 29.200 30.300 0.060 0.000 1.025 229 R HN 0.110 nan 8.270 nan 0.000 0.495 230 D N -1.129 119.338 120.400 0.111 0.000 2.389 230 D HA 0.289 4.930 4.640 0.001 0.000 0.256 230 D C 1.237 177.626 176.300 0.149 0.000 1.239 230 D CA -0.027 54.031 54.000 0.097 0.000 0.925 230 D CB 0.954 41.785 40.800 0.051 0.000 1.145 230 D HN 0.053 nan 8.370 nan 0.000 0.542 231 G N 2.811 111.737 108.800 0.210 0.000 2.442 231 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 231 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 231 G C 1.568 176.585 174.900 0.194 0.000 1.141 231 G CA 0.531 45.818 45.100 0.312 0.000 0.763 231 G HN 0.593 nan 8.290 nan 0.000 0.554 232 I N 0.489 121.124 120.570 0.108 0.000 2.353 232 I HA -0.092 4.079 4.170 0.001 0.000 0.248 232 I C 2.380 178.530 176.117 0.054 0.000 1.119 232 I CA 1.307 62.651 61.300 0.073 0.000 1.417 232 I CB -0.184 37.846 38.000 0.049 0.000 1.078 232 I HN 0.124 nan 8.210 nan 0.000 0.421 233 D N 0.719 121.145 120.400 0.044 0.000 2.117 233 D HA -0.155 4.486 4.640 0.001 0.000 0.197 233 D C 2.163 178.456 176.300 -0.011 0.000 0.987 233 D CA 1.229 55.237 54.000 0.014 0.000 0.829 233 D CB 0.157 40.961 40.800 0.006 0.000 0.961 233 D HN 0.055 nan 8.370 nan 0.000 0.460 234 V N 0.365 120.264 119.914 -0.026 0.000 2.295 234 V HA -0.219 3.901 4.120 0.001 0.000 0.246 234 V C 2.659 178.723 176.094 -0.051 0.000 1.049 234 V CA 1.332 63.563 62.300 -0.115 0.000 1.024 234 V CB -0.583 31.044 31.823 -0.325 0.000 0.648 234 V HN 0.294 nan 8.190 nan 0.000 0.447 235 L N 0.909 122.152 121.223 0.034 0.000 2.046 235 L HA -0.187 4.154 4.340 0.001 0.000 0.208 235 L C 2.762 179.646 176.870 0.024 0.000 1.077 235 L CA 2.032 56.901 54.840 0.048 0.000 0.747 235 L CB -0.675 41.434 42.059 0.082 0.000 0.896 235 L HN 0.571 nan 8.230 nan 0.000 0.432 236 S N -0.857 114.857 115.700 0.024 0.000 2.402 236 S HA -0.156 4.314 4.470 0.001 0.000 0.229 236 S C 1.919 176.516 174.600 -0.006 0.000 1.021 236 S CA 0.769 58.981 58.200 0.021 0.000 0.974 236 S CB -0.137 63.081 63.200 0.030 0.000 0.800 236 S HN 0.370 nan 8.310 nan 0.000 0.484 237 K N 0.678 121.066 120.400 -0.020 0.000 2.029 237 K HA 0.120 4.441 4.320 0.001 0.000 0.205 237 K C 1.618 178.193 176.600 -0.042 0.000 1.042 237 K CA 1.431 57.699 56.287 -0.032 0.000 0.949 237 K CB -0.056 32.419 32.500 -0.041 0.000 0.740 237 K HN 0.451 nan 8.250 nan 0.000 0.442 238 V N -2.400 117.482 119.914 -0.053 0.000 3.085 238 V HA 0.382 4.503 4.120 0.001 0.000 0.345 238 V C 0.465 176.536 176.094 -0.038 0.000 1.397 238 V CA -0.337 61.932 62.300 -0.052 0.000 1.165 238 V CB 0.267 32.047 31.823 -0.072 0.000 1.153 238 V HN 0.219 nan 8.190 nan 0.000 0.495 239 G N 0.233 109.018 108.800 -0.026 0.000 2.945 239 G HA2 0.792 4.752 3.960 0.001 0.000 0.156 239 G HA3 0.792 4.752 3.960 0.001 0.000 0.156 239 G C 0.065 174.970 174.900 0.009 0.000 1.375 239 G CA -0.329 44.772 45.100 0.003 0.000 1.039 239 G HN 1.173 nan 8.290 nan 0.000 0.586 240 G N -2.597 106.210 108.800 0.013 0.000 2.576 240 G HA2 0.423 4.384 3.960 0.001 0.000 0.290 240 G HA3 0.423 4.384 3.960 0.001 0.000 0.290 240 G C 0.122 175.004 174.900 -0.029 0.000 1.442 240 G CA -0.625 44.423 45.100 -0.086 0.000 0.792 240 G HN 0.303 nan 8.290 nan 0.000 0.491 241 F N 0.378 120.290 119.950 -0.064 0.000 2.095 241 F HA -0.133 4.394 4.527 0.001 0.000 0.298 241 F C 2.794 178.578 175.800 -0.026 0.000 1.104 241 F CA 1.528 59.494 58.000 -0.058 0.000 1.232 241 F CB 0.125 39.066 39.000 -0.098 0.000 0.987 241 F HN 0.560 nan 8.300 nan 0.000 0.475 242 D N 0.948 121.450 120.400 0.171 0.000 2.117 242 D HA -0.192 4.448 4.640 0.001 0.000 0.197 242 D C 1.985 178.350 176.300 0.107 0.000 0.987 242 D CA 1.354 55.433 54.000 0.132 0.000 0.829 242 D CB -1.090 39.803 40.800 0.155 0.000 0.961 242 D HN 0.299 nan 8.370 nan 0.000 0.460 243 L N 0.209 121.501 121.223 0.115 0.000 2.083 243 L HA -0.109 4.231 4.340 0.001 0.000 0.209 243 L C 2.732 179.642 176.870 0.067 0.000 1.083 243 L CA 0.623 55.508 54.840 0.074 0.000 0.752 243 L CB -0.334 41.764 42.059 0.066 0.000 0.899 243 L HN -0.014 nan 8.230 nan 0.000 0.433 244 V N 0.332 120.299 119.914 0.088 0.000 2.295 244 V HA -0.213 3.907 4.120 0.001 0.000 0.246 244 V C 2.662 178.786 176.094 0.051 0.000 1.049 244 V CA 2.067 64.414 62.300 0.079 0.000 1.024 244 V CB -1.259 30.633 31.823 0.114 0.000 0.648 244 V HN 0.565 nan 8.190 nan 0.000 0.447 245 G N -0.724 108.108 108.800 0.054 0.000 2.440 245 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 245 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 245 G C 1.616 176.523 174.900 0.011 0.000 1.154 245 G CA 1.162 46.275 45.100 0.021 0.000 0.767 245 G HN 0.429 nan 8.290 nan 0.000 0.552 246 M N 0.389 120.003 119.600 0.023 0.000 2.117 246 M HA -0.071 4.409 4.480 0.001 0.000 0.262 246 M C 2.788 179.088 176.300 0.000 0.000 1.065 246 M CA 1.707 57.016 55.300 0.014 0.000 1.114 246 M CB -0.663 31.948 32.600 0.018 0.000 1.361 246 M HN 0.141 nan 8.290 nan 0.000 0.408 247 T N 0.345 114.903 114.554 0.006 0.000 2.746 247 T HA -0.111 4.239 4.350 0.001 0.000 0.267 247 T C 1.816 176.504 174.700 -0.020 0.000 1.039 247 T CA 1.616 63.714 62.100 -0.004 0.000 1.142 247 T CB -0.786 68.089 68.868 0.012 0.000 0.866 247 T HN 0.649 nan 8.240 nan 0.000 0.444 248 G N 0.894 109.684 108.800 -0.018 0.000 2.432 248 G HA2 -0.160 3.800 3.960 0.001 0.000 0.219 248 G HA3 -0.160 3.800 3.960 0.001 0.000 0.219 248 G C 1.683 176.541 174.900 -0.070 0.000 1.135 248 G CA 0.759 45.837 45.100 -0.036 0.000 0.767 248 G HN 0.440 nan 8.290 nan 0.000 0.550 249 V N 1.003 120.873 119.914 -0.073 0.000 2.358 249 V HA -0.198 3.923 4.120 0.001 0.000 0.246 249 V C 2.890 178.884 176.094 -0.166 0.000 1.047 249 V CA 2.095 64.312 62.300 -0.138 0.000 1.035 249 V CB -0.394 31.372 31.823 -0.095 0.000 0.658 249 V HN 0.384 nan 8.190 nan 0.000 0.452 250 M N -0.763 118.783 119.600 -0.090 0.000 2.159 250 M HA -0.165 4.315 4.480 0.001 0.000 0.263 250 M C 2.113 178.358 176.300 -0.092 0.000 1.063 250 M CA 1.902 57.162 55.300 -0.067 0.000 1.110 250 M CB -0.451 32.136 32.600 -0.023 0.000 1.374 250 M HN 0.262 nan 8.290 nan 0.000 0.411 251 L N -0.836 120.333 121.223 -0.089 0.000 2.109 251 L HA -0.051 4.289 4.340 0.001 0.000 0.207 251 L C 2.710 179.496 176.870 -0.140 0.000 1.086 251 L CA 1.145 55.929 54.840 -0.093 0.000 0.760 251 L CB -1.214 40.807 42.059 -0.064 0.000 0.910 251 L HN 0.393 nan 8.230 nan 0.000 0.437 252 G N -0.200 108.501 108.800 -0.164 0.000 2.421 252 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 252 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 252 G C 1.783 176.521 174.900 -0.271 0.000 1.171 252 G CA 0.816 45.794 45.100 -0.203 0.000 0.775 252 G HN 0.442 nan 8.290 nan 0.000 0.543 253 A N 1.155 123.769 122.820 -0.342 0.000 1.902 253 A HA 0.276 4.596 4.320 0.001 0.000 0.217 253 A C 2.821 180.202 177.584 -0.338 0.000 1.181 253 A CA 2.265 54.110 52.037 -0.319 0.000 0.623 253 A CB -0.808 18.041 19.000 -0.253 0.000 0.818 253 A HN 0.787 nan 8.150 nan 0.000 0.443 254 A N -0.068 122.518 122.820 -0.391 0.000 1.877 254 A HA -0.173 4.147 4.320 0.001 0.000 0.216 254 A C 2.181 179.410 177.584 -0.591 0.000 1.186 254 A CA 2.196 53.792 52.037 -0.736 0.000 0.620 254 A CB -0.463 18.342 19.000 -0.325 0.000 0.822 254 A HN 0.472 nan 8.150 nan 0.000 0.443 255 R N -0.381 119.936 120.500 -0.305 0.000 2.096 255 R HA -0.106 4.235 4.340 0.001 0.000 0.235 255 R C 1.809 177.996 176.300 -0.188 0.000 1.127 255 R CA 2.054 58.035 56.100 -0.198 0.000 0.968 255 R CB -1.499 28.722 30.300 -0.132 0.000 0.861 255 R HN 0.467 nan 8.270 nan 0.000 0.440 256 c N -0.127 118.352 118.600 -0.203 0.000 2.522 256 c HA 0.305 4.875 4.570 0.001 0.000 0.271 256 c C 1.307 175.323 174.090 -0.123 0.000 1.425 256 c CA 0.801 57.055 56.329 -0.124 0.000 1.751 256 c CB -1.392 41.076 42.510 -0.070 0.000 1.775 256 c HN 0.791 nan 8.230 nan 0.000 0.557 257 G N 0.766 109.393 108.800 -0.289 0.000 2.198 257 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 257 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 257 G C -0.207 174.698 174.900 0.008 0.000 1.042 257 G CA 0.320 45.297 45.100 -0.205 0.000 0.791 257 G HN 0.530 nan 8.290 nan 0.000 0.502 258 L N 0.464 121.659 121.223 -0.046 0.000 2.319 258 L HA 0.649 4.989 4.340 0.001 0.000 0.267 258 L C -1.876 175.151 176.870 0.262 0.000 1.011 258 L CA -2.706 52.232 54.840 0.164 0.000 0.818 258 L CB 2.471 44.674 42.059 0.241 0.000 1.316 258 L HN -0.079 nan 8.230 nan 0.000 0.432 259 P HA 0.197 nan 4.420 nan 0.000 0.278 259 P C -1.271 176.193 177.300 0.273 0.000 1.238 259 P CA -0.262 62.992 63.100 0.257 0.000 0.794 259 P CB 1.694 33.494 31.700 0.166 0.000 0.955 260 V N 3.869 123.922 119.914 0.232 0.000 2.531 260 V HA 0.309 4.429 4.120 0.001 0.000 0.301 260 V C 0.370 176.565 176.094 0.170 0.000 1.034 260 V CA -0.768 61.663 62.300 0.218 0.000 0.865 260 V CB 1.711 33.626 31.823 0.153 0.000 0.995 260 V HN 0.411 nan 8.190 nan 0.000 0.424 261 L N 5.110 126.434 121.223 0.169 0.000 2.281 261 L HA 0.376 4.717 4.340 0.001 0.000 0.285 261 L C -0.205 176.750 176.870 0.143 0.000 1.074 261 L CA -0.433 54.499 54.840 0.154 0.000 0.817 261 L CB 1.159 43.310 42.059 0.152 0.000 1.168 261 L HN 0.436 nan 8.230 nan 0.000 0.434 262 L N 3.179 124.482 121.223 0.133 0.000 2.476 262 L HA 0.133 4.474 4.340 0.001 0.000 0.255 262 L C 0.490 177.450 176.870 0.149 0.000 1.218 262 L CA 0.740 55.657 54.840 0.128 0.000 0.819 262 L CB 0.487 42.630 42.059 0.139 0.000 1.119 262 L HN 0.617 nan 8.230 nan 0.000 0.485 263 D N -0.963 119.505 120.400 0.113 0.000 3.435 263 D HA 0.379 5.019 4.640 0.001 0.000 0.209 263 D C 0.349 176.654 176.300 0.008 0.000 1.157 263 D CA 0.483 54.575 54.000 0.153 0.000 1.322 263 D CB 0.239 41.109 40.800 0.118 0.000 0.924 263 D HN 0.495 nan 8.370 nan 0.000 0.180 264 G N -1.000 107.727 108.800 -0.122 0.000 2.849 264 G HA2 0.187 4.147 3.960 0.001 0.000 0.174 264 G HA3 0.187 4.147 3.960 0.001 0.000 0.174 264 G C 0.588 174.802 174.900 -1.143 0.000 1.370 264 G CA -0.239 44.551 45.100 -0.516 0.000 1.040 264 G HN 0.379 nan 8.290 nan 0.000 0.582 265 F N -0.082 119.318 119.950 -0.917 0.000 2.091 265 F HA -0.154 4.373 4.527 0.001 0.000 0.299 265 F C 2.499 178.053 175.800 -0.409 0.000 1.103 265 F CA 1.231 58.807 58.000 -0.707 0.000 1.228 265 F CB 0.141 39.002 39.000 -0.231 0.000 0.984 265 F HN -0.004 nan 8.300 nan 0.000 0.477 266 L N 0.247 121.296 121.223 -0.289 0.000 2.046 266 L HA -0.214 4.126 4.340 0.001 0.000 0.208 266 L C 2.804 179.528 176.870 -0.242 0.000 1.077 266 L CA 2.104 56.797 54.840 -0.246 0.000 0.747 266 L CB -2.244 39.767 42.059 -0.080 0.000 0.896 266 L HN 0.366 nan 8.230 nan 0.000 0.432 267 S N -1.265 114.291 115.700 -0.240 0.000 2.402 267 S HA -0.196 4.274 4.470 0.001 0.000 0.229 267 S C 2.110 176.678 174.600 -0.053 0.000 1.021 267 S CA 0.718 58.845 58.200 -0.121 0.000 0.974 267 S CB -0.865 62.298 63.200 -0.062 0.000 0.800 267 S HN 0.495 nan 8.310 nan 0.000 0.484 268 Y N 2.108 122.306 120.300 -0.170 0.000 2.181 268 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 268 Y C 3.214 178.988 175.900 -0.210 0.000 1.146 268 Y CA 0.707 58.691 58.100 -0.193 0.000 1.164 268 Y CB -0.575 37.755 38.460 -0.217 0.000 0.982 268 Y HN 0.300 nan 8.280 nan 0.000 0.515 269 S N 0.394 115.999 115.700 -0.159 0.000 2.353 269 S HA -0.278 4.192 4.470 0.001 0.000 0.222 269 S C 2.313 176.896 174.600 -0.029 0.000 1.035 269 S CA 1.196 59.324 58.200 -0.121 0.000 1.025 269 S CB -0.649 62.428 63.200 -0.204 0.000 0.902 269 S HN 0.537 nan 8.310 nan 0.000 0.440 270 A N 1.323 124.119 122.820 -0.040 0.000 1.933 270 A HA 0.100 4.421 4.320 0.001 0.000 0.218 270 A C 2.312 179.873 177.584 -0.038 0.000 1.175 270 A CA 1.738 53.767 52.037 -0.013 0.000 0.628 270 A CB -0.960 18.035 19.000 -0.009 0.000 0.814 270 A HN 0.527 nan 8.150 nan 0.000 0.444 271 A N -0.414 122.383 122.820 -0.039 0.000 1.929 271 A HA 0.059 4.380 4.320 0.001 0.000 0.216 271 A C 2.136 179.637 177.584 -0.138 0.000 1.176 271 A CA 1.263 53.267 52.037 -0.055 0.000 0.628 271 A CB -0.503 18.489 19.000 -0.014 0.000 0.816 271 A HN 0.460 nan 8.150 nan 0.000 0.444 272 L N -0.715 120.394 121.223 -0.191 0.000 2.017 272 L HA -0.214 4.127 4.340 0.001 0.000 0.208 272 L C 3.127 179.573 176.870 -0.707 0.000 1.073 272 L CA 1.148 55.744 54.840 -0.407 0.000 0.745 272 L CB -0.544 41.283 42.059 -0.386 0.000 0.894 272 L HN 0.441 nan 8.230 nan 0.000 0.432 273 A N -0.041 122.459 122.820 -0.534 0.000 1.877 273 A HA -0.199 4.121 4.320 0.001 0.000 0.216 273 A C 2.529 179.997 177.584 -0.193 0.000 1.186 273 A CA 1.823 53.655 52.037 -0.342 0.000 0.620 273 A CB -0.805 18.245 19.000 0.084 0.000 0.822 273 A HN 0.412 nan 8.150 nan 0.000 0.443 274 A N -1.016 121.728 122.820 -0.128 0.000 1.908 274 A HA -0.206 4.115 4.320 0.001 0.000 0.218 274 A C 2.279 179.809 177.584 -0.089 0.000 1.181 274 A CA 1.789 53.780 52.037 -0.077 0.000 0.627 274 A CB -1.307 17.663 19.000 -0.050 0.000 0.818 274 A HN 0.621 nan 8.150 nan 0.000 0.445 275 C N -1.349 117.872 119.300 -0.131 0.000 2.432 275 C HA -0.018 4.442 4.460 0.001 0.000 0.280 275 C C 2.777 177.695 174.990 -0.120 0.000 1.353 275 C CA 1.270 60.222 59.018 -0.110 0.000 1.766 275 C CB -0.946 26.722 27.740 -0.120 0.000 1.924 275 C HN 0.762 nan 8.230 nan 0.000 0.509 276 Q N 1.085 120.770 119.800 -0.192 0.000 2.083 276 Q HA 0.029 4.370 4.340 0.001 0.000 0.198 276 Q C 1.864 177.838 176.000 -0.043 0.000 0.969 276 Q CA 1.642 57.364 55.803 -0.134 0.000 0.838 276 Q CB -0.334 28.284 28.738 -0.200 0.000 0.900 276 Q HN 0.654 nan 8.270 nan 0.000 0.436 277 I N -0.214 120.333 120.570 -0.038 0.000 2.315 277 I HA -0.044 4.126 4.170 0.001 0.000 0.248 277 I C 0.349 176.461 176.117 -0.008 0.000 1.117 277 I CA 0.818 62.115 61.300 -0.004 0.000 1.404 277 I CB 0.035 38.036 38.000 0.001 0.000 1.071 277 I HN 0.163 nan 8.210 nan 0.000 0.419 278 A N -0.137 122.673 122.820 -0.017 0.000 2.611 278 A HA 0.468 4.789 4.320 0.001 0.000 0.282 278 A C -2.204 175.377 177.584 -0.005 0.000 1.114 278 A CA -0.846 51.187 52.037 -0.006 0.000 0.800 278 A CB 0.478 19.477 19.000 -0.001 0.000 1.325 278 A HN -0.124 nan 8.150 nan 0.000 0.411 279 P HA -0.150 nan 4.420 nan 0.000 0.218 279 P C 1.691 178.999 177.300 0.013 0.000 1.148 279 P CA 1.926 65.022 63.100 -0.007 0.000 0.822 279 P CB 0.320 32.015 31.700 -0.009 0.000 0.784 280 A N -0.787 122.052 122.820 0.032 0.000 2.186 280 A HA -0.128 4.193 4.320 0.001 0.000 0.219 280 A C 2.140 179.811 177.584 0.144 0.000 1.159 280 A CA 1.267 53.347 52.037 0.072 0.000 0.680 280 A CB -1.518 17.527 19.000 0.076 0.000 0.787 280 A HN 0.076 nan 8.150 nan 0.000 0.467 281 V N -0.498 119.481 119.914 0.108 0.000 2.591 281 V HA -0.166 3.954 4.120 0.001 0.000 0.249 281 V C 2.536 178.729 176.094 0.165 0.000 1.053 281 V CA 1.887 64.285 62.300 0.163 0.000 1.068 281 V CB -0.683 31.177 31.823 0.061 0.000 0.689 281 V HN 0.629 nan 8.190 nan 0.000 0.462 282 R N 1.485 122.019 120.500 0.057 0.000 2.113 282 R HA -0.178 4.162 4.340 0.001 0.000 0.244 282 R C -0.279 176.002 176.300 -0.031 0.000 1.142 282 R CA 2.369 58.471 56.100 0.005 0.000 0.953 282 R CB -1.916 28.367 30.300 -0.028 0.000 0.860 282 R HN 0.378 nan 8.270 nan 0.000 0.438 283 P HA -0.121 nan 4.420 nan 0.000 0.223 283 P C 0.284 177.364 177.300 -0.367 0.000 1.144 283 P CA 1.246 64.181 63.100 -0.275 0.000 0.783 283 P CB -0.088 31.363 31.700 -0.416 0.000 0.771 284 Y N -1.748 118.556 120.300 0.007 0.000 2.500 284 Y HA 0.156 4.707 4.550 0.001 0.000 0.270 284 Y C 1.236 177.156 175.900 0.034 0.000 1.134 284 Y CA -0.216 57.898 58.100 0.023 0.000 1.293 284 Y CB -0.406 38.067 38.460 0.021 0.000 1.063 284 Y HN -0.156 nan 8.280 nan 0.000 0.534 285 L N 1.858 123.154 121.223 0.121 0.000 2.380 285 L HA 0.285 4.625 4.340 0.001 0.000 0.273 285 L C -0.472 176.438 176.870 0.066 0.000 1.138 285 L CA 0.001 54.894 54.840 0.088 0.000 0.832 285 L CB 0.785 42.871 42.059 0.044 0.000 1.124 285 L HN 0.015 nan 8.230 nan 0.000 0.454 286 I N 4.651 125.275 120.570 0.090 0.000 2.478 286 I HA 0.329 4.499 4.170 0.001 0.000 0.287 286 I C -2.225 173.946 176.117 0.091 0.000 1.042 286 I CA -2.036 59.328 61.300 0.107 0.000 1.067 286 I CB 2.392 40.493 38.000 0.168 0.000 1.233 286 I HN 0.371 nan 8.210 nan 0.000 0.431 287 P HA 0.127 nan 4.420 nan 0.000 0.272 287 P C -0.077 177.265 177.300 0.070 0.000 1.223 287 P CA -0.076 62.995 63.100 -0.047 0.000 0.784 287 P CB 1.751 33.305 31.700 -0.244 0.000 0.923 288 S N 1.238 117.018 115.700 0.134 0.000 3.049 288 S HA 0.136 4.606 4.470 0.001 0.000 0.182 288 S C 0.852 175.624 174.600 0.286 0.000 0.725 288 S CA -0.117 58.241 58.200 0.264 0.000 0.811 288 S CB -0.631 62.749 63.200 0.300 0.000 0.801 288 S HN 0.760 nan 8.310 nan 0.000 0.627 289 H N -0.215 118.948 119.070 0.156 0.000 2.754 289 H HA 0.622 5.179 4.556 0.001 0.000 0.352 289 H C -1.865 173.562 175.328 0.165 0.000 1.213 289 H CA -1.199 54.948 56.048 0.164 0.000 1.244 289 H CB 0.876 30.734 29.762 0.160 0.000 1.843 289 H HN 0.370 nan 8.280 nan 0.000 0.587 290 F N 1.885 121.787 119.950 -0.079 0.000 2.313 290 F HA 0.235 4.763 4.527 0.001 0.000 0.369 290 F C 0.623 176.395 175.800 -0.047 0.000 1.109 290 F CA -0.436 57.456 58.000 -0.179 0.000 1.132 290 F CB 0.763 39.488 39.000 -0.459 0.000 1.291 290 F HN 0.588 nan 8.300 nan 0.000 0.496 291 S N 3.920 119.741 115.700 0.201 0.000 2.552 291 S HA 0.304 4.774 4.470 0.001 0.000 0.289 291 S C 1.229 176.015 174.600 0.310 0.000 1.304 291 S CA 0.092 58.431 58.200 0.232 0.000 1.063 291 S CB 0.740 63.998 63.200 0.095 0.000 0.848 291 S HN 0.829 nan 8.310 nan 0.000 0.499 292 A N 3.427 126.365 122.820 0.197 0.000 2.235 292 A HA 0.173 4.493 4.320 0.001 0.000 0.208 292 A C 0.712 178.317 177.584 0.035 0.000 1.172 292 A CA 0.201 52.302 52.037 0.107 0.000 0.786 292 A CB -0.395 18.648 19.000 0.072 0.000 0.804 292 A HN 0.853 nan 8.150 nan 0.000 0.479 293 E N 0.341 120.537 120.200 -0.006 0.000 2.360 293 E HA 0.174 4.524 4.350 0.001 0.000 0.269 293 E C 1.135 177.618 176.600 -0.195 0.000 1.022 293 E CA -0.020 56.256 56.400 -0.206 0.000 0.887 293 E CB 0.700 30.106 29.700 -0.491 0.000 0.990 293 E HN 0.292 nan 8.360 nan 0.000 0.426 294 K N 2.753 123.024 120.400 -0.215 0.000 2.034 294 K HA -0.189 4.132 4.320 0.001 0.000 0.214 294 K C 1.402 177.950 176.600 -0.088 0.000 1.051 294 K CA 1.824 58.037 56.287 -0.124 0.000 0.931 294 K CB -0.436 31.993 32.500 -0.118 0.000 0.715 294 K HN 0.669 nan 8.250 nan 0.000 0.446 295 G N -0.677 107.995 108.800 -0.214 0.000 2.956 295 G HA2 0.030 3.990 3.960 0.001 0.000 0.207 295 G HA3 0.030 3.990 3.960 0.001 0.000 0.207 295 G C 1.196 176.262 174.900 0.276 0.000 1.162 295 G CA 0.534 45.658 45.100 0.041 0.000 0.796 295 G HN 0.421 nan 8.290 nan 0.000 0.527 296 A N 1.053 124.008 122.820 0.224 0.000 1.877 296 A HA 0.033 4.354 4.320 0.001 0.000 0.216 296 A C 2.730 180.386 177.584 0.120 0.000 1.186 296 A CA 2.482 54.745 52.037 0.377 0.000 0.620 296 A CB -0.745 18.503 19.000 0.414 0.000 0.822 296 A HN 0.518 nan 8.150 nan 0.000 0.443 297 R N -0.033 120.603 120.500 0.226 0.000 2.091 297 R HA -0.066 4.274 4.340 0.001 0.000 0.238 297 R C 2.085 178.440 176.300 0.091 0.000 1.136 297 R CA 1.861 58.079 56.100 0.197 0.000 0.959 297 R CB -1.471 28.999 30.300 0.283 0.000 0.856 297 R HN 0.660 nan 8.270 nan 0.000 0.437 298 I N 0.437 121.085 120.570 0.131 0.000 2.179 298 I HA -0.195 3.975 4.170 0.001 0.000 0.242 298 I C 3.122 179.327 176.117 0.146 0.000 1.088 298 I CA 1.312 62.703 61.300 0.151 0.000 1.357 298 I CB -0.400 37.679 38.000 0.132 0.000 1.051 298 I HN 0.478 nan 8.210 nan 0.000 0.409 299 A N 0.859 123.745 122.820 0.109 0.000 1.902 299 A HA -0.170 4.151 4.320 0.001 0.000 0.217 299 A C 2.293 179.815 177.584 -0.103 0.000 1.181 299 A CA 1.457 53.520 52.037 0.043 0.000 0.623 299 A CB -0.892 18.183 19.000 0.125 0.000 0.818 299 A HN 0.385 nan 8.150 nan 0.000 0.443 300 L N -0.882 120.168 121.223 -0.288 0.000 2.083 300 L HA -0.183 4.158 4.340 0.001 0.000 0.209 300 L C 3.071 179.816 176.870 -0.207 0.000 1.083 300 L CA 0.930 55.514 54.840 -0.426 0.000 0.752 300 L CB -0.479 41.176 42.059 -0.672 0.000 0.899 300 L HN 0.451 nan 8.230 nan 0.000 0.433 301 A N -0.995 121.773 122.820 -0.086 0.000 1.902 301 A HA -0.220 4.100 4.320 0.001 0.000 0.217 301 A C 2.081 179.604 177.584 -0.102 0.000 1.181 301 A CA 1.306 53.306 52.037 -0.063 0.000 0.623 301 A CB -0.775 18.223 19.000 -0.004 0.000 0.818 301 A HN 0.446 nan 8.150 nan 0.000 0.443 302 H N -1.815 117.211 119.070 -0.073 0.000 2.524 302 H HA 0.027 4.584 4.556 0.001 0.000 0.282 302 H C 1.131 176.404 175.328 -0.091 0.000 1.016 302 H CA 0.959 56.970 56.048 -0.061 0.000 1.270 302 H CB 0.240 29.983 29.762 -0.032 0.000 1.394 302 H HN 0.318 nan 8.280 nan 0.000 0.568 303 L N 0.065 121.262 121.223 -0.043 0.000 2.585 303 L HA 0.084 4.425 4.340 0.001 0.000 0.226 303 L C 0.794 177.597 176.870 -0.112 0.000 1.113 303 L CA 0.575 55.358 54.840 -0.095 0.000 0.876 303 L CB 0.121 42.092 42.059 -0.147 0.000 1.072 303 L HN -0.042 nan 8.230 nan 0.000 0.468 304 S N 0.253 115.882 115.700 -0.118 0.000 3.682 304 S HA -0.215 4.255 4.470 0.001 0.000 0.354 304 S C 0.307 174.833 174.600 -0.124 0.000 1.034 304 S CA 0.733 58.867 58.200 -0.111 0.000 1.084 304 S CB -1.380 61.766 63.200 -0.090 0.000 0.903 304 S HN 0.393 nan 8.310 nan 0.000 0.470 305 M N 0.754 120.251 119.600 -0.171 0.000 2.465 305 M HA 0.571 5.051 4.480 0.001 0.000 0.316 305 M C 0.021 176.186 176.300 -0.226 0.000 1.121 305 M CA -0.120 55.057 55.300 -0.204 0.000 0.934 305 M CB 2.085 34.534 32.600 -0.252 0.000 1.692 305 M HN 0.278 nan 8.290 nan 0.000 0.444 306 E N 2.802 122.878 120.200 -0.207 0.000 2.186 306 E HA 0.586 4.936 4.350 0.001 0.000 0.255 306 E C -2.978 173.480 176.600 -0.237 0.000 0.881 306 E CA -1.949 54.362 56.400 -0.148 0.000 0.752 306 E CB 0.643 30.310 29.700 -0.055 0.000 1.176 306 E HN 0.365 nan 8.360 nan 0.000 0.421 307 P HA 0.120 nan 4.420 nan 0.000 0.268 307 P C -0.016 177.257 177.300 -0.045 0.000 1.208 307 P CA -0.047 62.941 63.100 -0.186 0.000 0.777 307 P CB 0.491 32.131 31.700 -0.100 0.000 0.875 308 Y N 0.234 120.644 120.300 0.184 0.000 2.314 308 Y HA 0.102 4.653 4.550 0.001 0.000 0.294 308 Y C 0.852 176.912 175.900 0.266 0.000 1.119 308 Y CA 0.737 58.952 58.100 0.190 0.000 1.179 308 Y CB -0.230 38.310 38.460 0.132 0.000 1.025 308 Y HN 0.143 nan 8.280 nan 0.000 0.541 309 L N 0.368 121.856 121.223 0.441 0.000 2.296 309 L HA 0.294 4.635 4.340 0.001 0.000 0.286 309 L C -1.135 176.017 176.870 0.470 0.000 1.023 309 L CA -1.014 54.075 54.840 0.414 0.000 0.812 309 L CB 0.830 43.079 42.059 0.318 0.000 1.223 309 L HN 0.071 nan 8.230 nan 0.000 0.421 310 H N 5.174 124.362 119.070 0.197 0.000 2.643 310 H HA 0.393 4.950 4.556 0.001 0.000 0.259 310 H C 0.300 175.706 175.328 0.129 0.000 1.298 310 H CA -0.292 55.856 56.048 0.167 0.000 1.301 310 H CB 0.789 30.598 29.762 0.078 0.000 1.422 310 H HN 0.385 nan 8.280 nan 0.000 0.521 311 M N 0.801 120.535 119.600 0.225 0.000 2.313 311 M HA 0.305 4.785 4.480 0.001 0.000 0.273 311 M C 1.098 177.467 176.300 0.115 0.000 1.049 311 M CA 0.090 55.475 55.300 0.143 0.000 1.004 311 M CB -0.216 32.441 32.600 0.094 0.000 1.461 311 M HN 0.625 nan 8.290 nan 0.000 0.514 312 A N 1.173 124.075 122.820 0.137 0.000 2.832 312 A HA -0.224 4.096 4.320 0.001 0.000 0.280 312 A C 0.348 178.001 177.584 0.115 0.000 1.464 312 A CA 0.790 52.891 52.037 0.107 0.000 0.804 312 A CB -2.233 16.803 19.000 0.060 0.000 1.020 312 A HN 0.552 nan 8.150 nan 0.000 0.563 313 M N -0.798 118.898 119.600 0.159 0.000 2.250 313 M HA 0.472 4.952 4.480 0.001 0.000 0.344 313 M C 1.357 177.764 176.300 0.178 0.000 1.150 313 M CA 0.637 55.993 55.300 0.095 0.000 1.147 313 M CB 0.711 33.248 32.600 -0.105 0.000 1.498 313 M HN 0.509 nan 8.290 nan 0.000 0.461 314 R N 1.764 122.329 120.500 0.108 0.000 2.481 314 R HA 0.147 4.488 4.340 0.001 0.000 0.396 314 R C -0.217 176.126 176.300 0.070 0.000 0.950 314 R CA -0.248 55.916 56.100 0.107 0.000 1.095 314 R CB -0.441 29.900 30.300 0.069 0.000 1.472 314 R HN 0.623 nan 8.270 nan 0.000 0.628 315 L N 0.609 121.866 121.223 0.058 0.000 2.168 315 L HA 0.418 4.759 4.340 0.001 0.000 0.203 315 L C 0.946 177.846 176.870 0.051 0.000 1.078 315 L CA 2.336 57.201 54.840 0.042 0.000 0.780 315 L CB -0.035 42.037 42.059 0.022 0.000 0.939 315 L HN 0.589 nan 8.230 nan 0.000 0.451 316 G N -0.625 108.213 108.800 0.064 0.000 2.508 316 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 316 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 316 G C 0.303 175.237 174.900 0.056 0.000 1.287 316 G CA 0.033 45.172 45.100 0.065 0.000 0.916 316 G HN 0.428 nan 8.290 nan 0.000 0.574 317 E N -1.688 118.545 120.200 0.055 0.000 3.975 317 E HA -0.252 4.099 4.350 0.001 0.000 0.342 317 E C 1.594 178.231 176.600 0.062 0.000 0.677 317 E CA 2.101 58.533 56.400 0.054 0.000 1.238 317 E CB -1.537 28.190 29.700 0.045 0.000 1.665 317 E HN 2.772 nan 8.360 nan 0.000 0.429 318 G N -0.204 108.638 108.800 0.069 0.000 2.131 318 G HA2 -0.349 3.611 3.960 0.001 0.000 0.223 318 G HA3 -0.349 3.611 3.960 0.001 0.000 0.223 318 G C 0.820 175.762 174.900 0.071 0.000 0.990 318 G CA 1.144 46.294 45.100 0.082 0.000 0.671 318 G HN 0.735 nan 8.290 nan 0.000 0.521 319 S N -0.509 115.217 115.700 0.044 0.000 2.382 319 S HA 0.081 4.552 4.470 0.001 0.000 0.228 319 S C 2.492 177.082 174.600 -0.018 0.000 1.027 319 S CA 1.751 59.957 58.200 0.010 0.000 0.991 319 S CB -0.654 62.537 63.200 -0.015 0.000 0.823 319 S HN 1.516 nan 8.310 nan 0.000 0.469 320 G N 1.625 110.395 108.800 -0.050 0.000 2.402 320 G HA2 0.100 4.060 3.960 0.001 0.000 0.216 320 G HA3 0.100 4.060 3.960 0.001 0.000 0.216 320 G C 1.673 176.649 174.900 0.126 0.000 1.162 320 G CA 0.790 45.843 45.100 -0.078 0.000 0.777 320 G HN 0.750 nan 8.290 nan 0.000 0.539 321 A N 1.368 124.281 122.820 0.155 0.000 1.883 321 A HA 0.163 4.483 4.320 0.001 0.000 0.217 321 A C 2.831 180.481 177.584 0.111 0.000 1.186 321 A CA 2.534 54.660 52.037 0.149 0.000 0.624 321 A CB -0.919 18.162 19.000 0.136 0.000 0.822 321 A HN 0.842 nan 8.150 nan 0.000 0.444 322 A N -0.974 121.896 122.820 0.083 0.000 1.933 322 A HA -0.011 4.310 4.320 0.001 0.000 0.218 322 A C 2.096 179.714 177.584 0.056 0.000 1.175 322 A CA 1.668 53.743 52.037 0.064 0.000 0.628 322 A CB -0.536 18.495 19.000 0.051 0.000 0.814 322 A HN 0.627 nan 8.150 nan 0.000 0.444 323 L N -0.705 120.549 121.223 0.052 0.000 2.201 323 L HA 0.032 4.372 4.340 0.001 0.000 0.212 323 L C 2.420 179.333 176.870 0.072 0.000 1.105 323 L CA 1.806 56.675 54.840 0.048 0.000 0.775 323 L CB -0.371 41.703 42.059 0.026 0.000 0.913 323 L HN 0.321 nan 8.230 nan 0.000 0.440 324 A N -1.697 121.184 122.820 0.102 0.000 2.178 324 A HA 0.019 4.340 4.320 0.001 0.000 0.211 324 A C 2.135 179.767 177.584 0.080 0.000 1.157 324 A CA 0.521 52.630 52.037 0.120 0.000 0.780 324 A CB -0.431 18.688 19.000 0.198 0.000 0.828 324 A HN 0.428 nan 8.150 nan 0.000 0.476 325 M N -0.121 119.519 119.600 0.067 0.000 2.149 325 M HA -0.123 4.358 4.480 0.001 0.000 0.261 325 M C -0.787 175.528 176.300 0.024 0.000 1.064 325 M CA 1.800 57.127 55.300 0.044 0.000 1.102 325 M CB -1.089 31.532 32.600 0.036 0.000 1.369 325 M HN 0.163 nan 8.290 nan 0.000 0.408 326 P HA -0.086 nan 4.420 nan 0.000 0.220 326 P C 1.236 178.535 177.300 -0.002 0.000 1.148 326 P CA 1.164 64.271 63.100 0.012 0.000 0.803 326 P CB -0.128 31.582 31.700 0.017 0.000 0.782 327 I N -1.482 119.080 120.570 -0.012 0.000 2.252 327 I HA -0.171 3.999 4.170 0.001 0.000 0.245 327 I C 2.056 178.128 176.117 -0.075 0.000 1.102 327 I CA 1.172 62.434 61.300 -0.065 0.000 1.385 327 I CB -0.653 37.276 38.000 -0.118 0.000 1.064 327 I HN -0.168 nan 8.210 nan 0.000 0.414 328 V N 1.020 120.911 119.914 -0.039 0.000 2.343 328 V HA -0.246 3.875 4.120 0.001 0.000 0.247 328 V C 2.304 178.394 176.094 -0.008 0.000 1.051 328 V CA 1.836 64.123 62.300 -0.023 0.000 1.036 328 V CB -0.725 31.104 31.823 0.011 0.000 0.654 328 V HN 0.455 nan 8.190 nan 0.000 0.451 329 E N 0.586 120.786 120.200 0.001 0.000 2.204 329 E HA -0.137 4.213 4.350 0.001 0.000 0.194 329 E C 2.294 178.909 176.600 0.025 0.000 0.989 329 E CA 1.139 57.548 56.400 0.014 0.000 0.824 329 E CB -0.291 29.415 29.700 0.010 0.000 0.756 329 E HN 0.614 nan 8.360 nan 0.000 0.477 330 A N 1.734 124.559 122.820 0.008 0.000 1.930 330 A HA -0.049 4.271 4.320 0.001 0.000 0.217 330 A C 2.422 180.023 177.584 0.029 0.000 1.175 330 A CA 1.483 53.528 52.037 0.014 0.000 0.627 330 A CB -0.465 18.530 19.000 -0.009 0.000 0.815 330 A HN 0.281 nan 8.150 nan 0.000 0.443 331 A N -1.039 121.788 122.820 0.012 0.000 1.969 331 A HA -0.126 4.194 4.320 0.001 0.000 0.218 331 A C 2.254 179.894 177.584 0.094 0.000 1.169 331 A CA 1.612 53.669 52.037 0.033 0.000 0.635 331 A CB -1.120 17.876 19.000 -0.007 0.000 0.810 331 A HN 0.600 nan 8.150 nan 0.000 0.445 332 C N -1.101 118.258 119.300 0.098 0.000 2.466 332 C HA 0.138 4.599 4.460 0.001 0.000 0.278 332 C C 3.295 178.465 174.990 0.301 0.000 1.288 332 C CA 0.601 59.736 59.018 0.195 0.000 1.722 332 C CB -1.265 26.565 27.740 0.149 0.000 2.017 332 C HN 0.706 nan 8.230 nan 0.000 0.488 333 A N 0.526 123.455 122.820 0.182 0.000 1.902 333 A HA -0.228 4.093 4.320 0.001 0.000 0.217 333 A C 2.217 179.897 177.584 0.159 0.000 1.181 333 A CA 1.994 54.128 52.037 0.162 0.000 0.623 333 A CB -0.746 18.308 19.000 0.089 0.000 0.818 333 A HN 0.655 nan 8.150 nan 0.000 0.443 334 M N -1.618 118.060 119.600 0.131 0.000 2.065 334 M HA -0.170 4.311 4.480 0.001 0.000 0.259 334 M C 2.120 178.493 176.300 0.121 0.000 1.069 334 M CA 2.464 57.825 55.300 0.100 0.000 1.110 334 M CB -0.377 32.273 32.600 0.082 0.000 1.328 334 M HN 0.419 nan 8.290 nan 0.000 0.405 335 F N 0.567 120.522 119.950 0.008 0.000 2.126 335 F HA -0.290 4.237 4.527 0.000 0.000 0.299 335 F C 2.287 178.043 175.800 -0.073 0.000 1.096 335 F CA 2.063 60.034 58.000 -0.050 0.000 1.255 335 F CB -0.337 38.549 39.000 -0.190 0.000 0.997 335 F HN 0.328 nan 8.300 nan 0.000 0.479 336 H N -1.122 118.121 119.070 0.288 0.000 2.486 336 H HA 0.131 4.688 4.556 0.001 0.000 0.287 336 H C 1.319 176.695 175.328 0.080 0.000 1.010 336 H CA 1.348 57.499 56.048 0.172 0.000 1.324 336 H CB -0.279 29.595 29.762 0.186 0.000 1.446 336 H HN 0.447 nan 8.280 nan 0.000 0.537 337 N N -0.071 118.735 118.700 0.176 0.000 2.322 337 N HA 0.087 4.827 4.740 0.001 0.000 0.181 337 N C 0.270 175.806 175.510 0.043 0.000 1.088 337 N CA -0.179 52.929 53.050 0.098 0.000 0.885 337 N CB 0.729 39.268 38.487 0.087 0.000 1.013 337 N HN 0.037 nan 8.380 nan 0.000 0.472 338 M N 1.228 120.839 119.600 0.018 0.000 2.240 338 M HA 0.147 4.627 4.480 0.001 0.000 0.333 338 M C 1.083 177.356 176.300 -0.045 0.000 1.110 338 M CA -0.175 55.113 55.300 -0.021 0.000 1.173 338 M CB 0.599 33.171 32.600 -0.046 0.000 1.458 338 M HN 0.077 nan 8.290 nan 0.000 0.458 339 G N 1.689 110.463 108.800 -0.045 0.000 2.588 339 G HA2 0.353 4.314 3.960 0.001 0.000 0.278 339 G HA3 0.353 4.314 3.960 0.001 0.000 0.278 339 G C -0.765 174.081 174.900 -0.091 0.000 1.307 339 G CA -0.572 44.497 45.100 -0.052 0.000 1.016 339 G HN 0.757 nan 8.290 nan 0.000 0.503 340 E N -0.674 119.475 120.200 -0.086 0.000 2.227 340 E HA 0.303 4.653 4.350 0.001 0.000 0.268 340 E C 1.060 177.614 176.600 -0.077 0.000 0.907 340 E CA -0.729 55.606 56.400 -0.109 0.000 0.786 340 E CB 2.576 32.207 29.700 -0.115 0.000 1.191 340 E HN 0.273 nan 8.360 nan 0.000 0.411 341 L N 1.354 122.529 121.223 -0.081 0.000 1.990 341 L HA -0.284 4.057 4.340 0.001 0.000 0.213 341 L C 2.387 179.229 176.870 -0.045 0.000 1.072 341 L CA 1.885 56.690 54.840 -0.058 0.000 0.755 341 L CB -0.523 41.502 42.059 -0.057 0.000 0.889 341 L HN 0.722 nan 8.230 nan 0.000 0.432 342 A N -0.154 122.638 122.820 -0.047 0.000 1.978 342 A HA -0.209 4.112 4.320 0.001 0.000 0.220 342 A C 2.440 180.007 177.584 -0.028 0.000 1.170 342 A CA 1.834 53.851 52.037 -0.034 0.000 0.636 342 A CB -0.707 18.273 19.000 -0.033 0.000 0.810 342 A HN 0.456 nan 8.150 nan 0.000 0.448 343 A N -1.296 121.505 122.820 -0.032 0.000 2.066 343 A HA 0.095 4.415 4.320 0.001 0.000 0.218 343 A C 2.021 179.593 177.584 -0.021 0.000 1.157 343 A CA 1.596 53.618 52.037 -0.024 0.000 0.670 343 A CB -0.312 18.672 19.000 -0.025 0.000 0.804 343 A HN 0.384 nan 8.150 nan 0.000 0.453 344 S N -0.531 115.154 115.700 -0.024 0.000 2.554 344 S HA 0.141 4.612 4.470 0.001 0.000 0.226 344 S C 0.192 174.781 174.600 -0.018 0.000 0.980 344 S CA -0.103 58.085 58.200 -0.020 0.000 0.939 344 S CB -0.454 62.733 63.200 -0.022 0.000 0.832 344 S HN 0.762 nan 8.310 nan 0.000 0.486 345 N N 1.053 119.742 118.700 -0.019 0.000 2.735 345 N HA -0.149 4.592 4.740 0.001 0.000 0.248 345 N C -0.935 174.565 175.510 -0.017 0.000 1.083 345 N CA 0.253 53.293 53.050 -0.016 0.000 0.703 345 N CB -1.125 37.355 38.487 -0.013 0.000 1.005 345 N HN 0.420 nan 8.380 nan 0.000 0.550 346 I N 1.032 121.589 120.570 -0.021 0.000 2.321 346 I HA 0.332 4.502 4.170 0.001 0.000 0.291 346 I C 0.149 176.253 176.117 -0.021 0.000 0.998 346 I CA -0.847 60.441 61.300 -0.020 0.000 1.227 346 I CB 1.484 39.470 38.000 -0.023 0.000 1.368 346 I HN -0.192 nan 8.210 nan 0.000 0.466 347 V N 7.729 127.633 119.914 -0.017 0.000 2.409 347 V HA 0.470 4.591 4.120 0.001 0.000 0.291 347 V C -0.051 176.034 176.094 -0.015 0.000 1.020 347 V CA -0.501 61.789 62.300 -0.017 0.000 0.848 347 V CB 1.732 33.547 31.823 -0.014 0.000 0.990 347 V HN 0.490 nan 8.190 nan 0.000 0.430 348 L N 5.007 126.220 121.223 -0.016 0.000 2.334 348 L HA 0.638 4.979 4.340 0.001 0.000 0.273 348 L C -1.613 175.250 176.870 -0.013 0.000 1.013 348 L CA -1.623 53.208 54.840 -0.015 0.000 0.816 348 L CB 1.185 43.234 42.059 -0.017 0.000 1.278 348 L HN 0.488 nan 8.230 nan 0.000 0.431 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726