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 1l5k_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 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 H N -0.217 118.849 119.070 -0.007 0.000 2.357 5 H HA 0.364 4.920 4.556 0.001 0.000 0.301 5 H C 1.961 177.284 175.328 -0.008 0.000 1.082 5 H CA 2.838 58.883 56.048 -0.005 0.000 1.342 5 H CB -0.682 29.078 29.762 -0.003 0.000 1.389 5 H HN 0.591 nan 8.280 nan 0.000 0.511 6 A N 0.582 123.396 122.820 -0.010 0.000 1.883 6 A HA 0.043 4.364 4.320 0.001 0.000 0.217 6 A C 2.615 180.189 177.584 -0.017 0.000 1.186 6 A CA 1.898 53.928 52.037 -0.012 0.000 0.624 6 A CB -0.827 18.165 19.000 -0.012 0.000 0.822 6 A HN 0.691 nan 8.150 nan 0.000 0.444 7 L N 0.101 121.311 121.223 -0.021 0.000 1.956 7 L HA -0.199 4.142 4.340 0.001 0.000 0.216 7 L C 2.328 179.179 176.870 -0.031 0.000 1.073 7 L CA 2.264 57.086 54.840 -0.030 0.000 0.762 7 L CB -0.699 41.340 42.059 -0.033 0.000 0.889 7 L HN 0.422 nan 8.230 nan 0.000 0.433 8 L N -0.600 120.608 121.223 -0.024 0.000 2.127 8 L HA -0.213 4.128 4.340 0.001 0.000 0.211 8 L C 2.830 179.692 176.870 -0.013 0.000 1.089 8 L CA 1.658 56.486 54.840 -0.020 0.000 0.757 8 L CB -0.779 41.273 42.059 -0.012 0.000 0.899 8 L HN 0.420 nan 8.230 nan 0.000 0.434 9 R N 0.467 120.960 120.500 -0.011 0.000 2.090 9 R HA -0.135 4.205 4.340 0.001 0.000 0.228 9 R C 0.862 177.158 176.300 -0.006 0.000 1.110 9 R CA 1.555 57.651 56.100 -0.006 0.000 0.973 9 R CB -0.023 30.274 30.300 -0.005 0.000 0.869 9 R HN 0.289 nan 8.270 nan 0.000 0.440 10 D N 0.591 120.983 120.400 -0.014 0.000 2.325 10 D HA 0.098 4.738 4.640 0.001 0.000 0.234 10 D C 0.003 176.289 176.300 -0.024 0.000 1.122 10 D CA 0.255 54.245 54.000 -0.016 0.000 0.850 10 D CB 0.035 40.823 40.800 -0.021 0.000 0.921 10 D HN 0.272 nan 8.370 nan 0.000 0.513 11 I N 3.515 124.071 120.570 -0.023 0.000 2.436 11 I HA 0.072 4.243 4.170 0.001 0.000 0.289 11 I C -1.718 174.410 176.117 0.018 0.000 1.083 11 I CA -1.494 59.785 61.300 -0.034 0.000 1.372 11 I CB 0.577 38.561 38.000 -0.025 0.000 1.408 11 I HN -0.223 nan 8.210 nan 0.000 0.516 12 P HA 0.176 nan 4.420 nan 0.000 0.271 12 P C -0.605 176.803 177.300 0.180 0.000 1.218 12 P CA -0.382 62.771 63.100 0.088 0.000 0.780 12 P CB 1.104 32.852 31.700 0.079 0.000 0.901 13 A N 4.585 127.474 122.820 0.114 0.000 2.287 13 A HA 0.571 4.891 4.320 0.001 0.000 0.273 13 A C -2.120 175.509 177.584 0.074 0.000 1.091 13 A CA -1.425 50.666 52.037 0.089 0.000 0.817 13 A CB -1.208 17.817 19.000 0.042 0.000 1.069 13 A HN 0.418 nan 8.150 nan 0.000 0.492 14 P HA 0.139 nan 4.420 nan 0.000 0.271 14 P C -0.925 176.367 177.300 -0.013 0.000 1.218 14 P CA -0.081 62.989 63.100 -0.050 0.000 0.780 14 P CB 0.439 32.064 31.700 -0.125 0.000 0.901 15 D N 1.842 122.238 120.400 -0.007 0.000 2.453 15 D HA 0.193 4.834 4.640 0.001 0.000 0.223 15 D C 1.100 177.395 176.300 -0.009 0.000 1.183 15 D CA -0.185 53.815 54.000 0.001 0.000 0.933 15 D CB 0.311 41.116 40.800 0.009 0.000 1.038 15 D HN 0.261 nan 8.370 nan 0.000 0.513 16 A N 4.217 127.033 122.820 -0.007 0.000 1.972 16 A HA -0.182 4.138 4.320 0.001 0.000 0.219 16 A C 1.942 179.527 177.584 0.001 0.000 1.169 16 A CA 1.008 53.041 52.037 -0.006 0.000 0.635 16 A CB -0.285 18.712 19.000 -0.004 0.000 0.810 16 A HN 0.589 nan 8.150 nan 0.000 0.446 17 E N 0.449 120.652 120.200 0.006 0.000 2.051 17 E HA -0.151 4.199 4.350 0.001 0.000 0.192 17 E C 2.229 178.838 176.600 0.015 0.000 0.991 17 E CA 1.362 57.769 56.400 0.011 0.000 0.799 17 E CB -0.364 29.344 29.700 0.012 0.000 0.748 17 E HN 0.469 nan 8.360 nan 0.000 0.449 18 A N 0.919 123.744 122.820 0.009 0.000 1.902 18 A HA -0.150 4.171 4.320 0.001 0.000 0.217 18 A C 2.382 179.969 177.584 0.005 0.000 1.181 18 A CA 1.798 53.839 52.037 0.006 0.000 0.623 18 A CB -0.546 18.450 19.000 -0.007 0.000 0.818 18 A HN 0.296 nan 8.150 nan 0.000 0.443 19 M N -0.494 119.103 119.600 -0.005 0.000 2.159 19 M HA -0.142 4.339 4.480 0.001 0.000 0.263 19 M C 2.501 178.816 176.300 0.025 0.000 1.063 19 M CA 1.387 56.685 55.300 -0.004 0.000 1.110 19 M CB -0.424 32.167 32.600 -0.016 0.000 1.374 19 M HN 0.480 nan 8.290 nan 0.000 0.411 20 A N 0.568 123.404 122.820 0.026 0.000 1.877 20 A HA -0.140 4.181 4.320 0.001 0.000 0.216 20 A C 2.176 179.795 177.584 0.058 0.000 1.186 20 A CA 1.480 53.538 52.037 0.035 0.000 0.620 20 A CB -0.580 18.435 19.000 0.026 0.000 0.822 20 A HN 0.418 nan 8.150 nan 0.000 0.443 21 R N -0.973 119.566 120.500 0.064 0.000 2.120 21 R HA -0.075 4.266 4.340 0.001 0.000 0.234 21 R C 2.204 178.602 176.300 0.163 0.000 1.123 21 R CA 1.675 57.830 56.100 0.093 0.000 0.975 21 R CB -0.601 29.745 30.300 0.078 0.000 0.866 21 R HN 0.535 nan 8.270 nan 0.000 0.446 22 T N 0.720 115.374 114.554 0.167 0.000 2.737 22 T HA -0.193 4.158 4.350 0.001 0.000 0.265 22 T C 1.713 176.587 174.700 0.290 0.000 1.038 22 T CA 1.421 63.701 62.100 0.299 0.000 1.144 22 T CB -0.170 68.757 68.868 0.097 0.000 0.866 22 T HN 0.165 nan 8.240 nan 0.000 0.434 23 Q N 1.369 121.260 119.800 0.152 0.000 2.061 23 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 23 Q C 2.627 178.683 176.000 0.093 0.000 0.984 23 Q CA 2.694 58.561 55.803 0.107 0.000 0.846 23 Q CB -0.907 27.868 28.738 0.061 0.000 0.902 23 Q HN 0.646 nan 8.270 nan 0.000 0.421 24 Q N 0.089 119.943 119.800 0.090 0.000 2.096 24 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 24 Q C 2.087 178.118 176.000 0.053 0.000 0.982 24 Q CA 1.966 57.806 55.803 0.061 0.000 0.850 24 Q CB -1.441 27.334 28.738 0.062 0.000 0.901 24 Q HN 0.808 nan 8.270 nan 0.000 0.422 25 H N -0.281 118.787 119.070 -0.003 0.000 2.353 25 H HA 0.000 4.557 4.556 0.001 0.000 0.300 25 H C 2.158 177.405 175.328 -0.136 0.000 1.090 25 H CA 1.625 57.612 56.048 -0.102 0.000 1.327 25 H CB 0.014 29.658 29.762 -0.197 0.000 1.383 25 H HN 0.530 nan 8.280 nan 0.000 0.508 26 I N 0.865 121.406 120.570 -0.048 0.000 2.286 26 I HA -0.242 3.928 4.170 0.001 0.000 0.248 26 I C 1.971 178.025 176.117 -0.104 0.000 1.115 26 I CA 1.212 62.466 61.300 -0.075 0.000 1.392 26 I CB -0.245 37.812 38.000 0.095 0.000 1.065 26 I HN 0.166 nan 8.210 nan 0.000 0.418 27 D N 0.870 121.234 120.400 -0.060 0.000 2.218 27 D HA -0.113 4.528 4.640 0.001 0.000 0.204 27 D C 2.035 178.280 176.300 -0.091 0.000 0.976 27 D CA 1.305 55.272 54.000 -0.055 0.000 0.853 27 D CB -0.286 40.499 40.800 -0.024 0.000 0.939 27 D HN 0.397 nan 8.370 nan 0.000 0.481 28 G N -0.333 108.378 108.800 -0.149 0.000 3.042 28 G HA2 0.161 4.122 3.960 0.001 0.000 0.212 28 G HA3 0.161 4.122 3.960 0.001 0.000 0.212 28 G C 0.685 175.466 174.900 -0.199 0.000 1.166 28 G CA -0.254 44.751 45.100 -0.159 0.000 0.767 28 G HN 0.154 nan 8.290 nan 0.000 0.546 29 L N 0.070 121.156 121.223 -0.228 0.000 2.472 29 L HA 0.206 4.547 4.340 0.001 0.000 0.260 29 L C 0.722 177.520 176.870 -0.119 0.000 1.209 29 L CA -1.062 53.654 54.840 -0.207 0.000 0.817 29 L CB 0.749 42.684 42.059 -0.206 0.000 1.106 29 L HN -0.082 nan 8.230 nan 0.000 0.479 30 L N 3.280 124.445 121.223 -0.096 0.000 2.752 30 L HA 0.031 4.372 4.340 0.001 0.000 0.251 30 L C 0.068 176.909 176.870 -0.048 0.000 1.436 30 L CA 0.918 55.720 54.840 -0.063 0.000 1.181 30 L CB -1.835 40.194 42.059 -0.051 0.000 1.414 30 L HN 0.605 nan 8.230 nan 0.000 0.448 31 K N 1.117 121.489 120.400 -0.048 0.000 2.660 31 K HA 0.521 4.842 4.320 0.001 0.000 0.285 31 K C -3.097 173.484 176.600 -0.031 0.000 0.997 31 K CA -1.680 54.586 56.287 -0.034 0.000 0.861 31 K CB 0.448 32.929 32.500 -0.032 0.000 1.469 31 K HN -0.254 nan 8.250 nan 0.000 0.395 32 P HA 0.180 nan 4.420 nan 0.000 0.267 32 P C -2.498 174.791 177.300 -0.019 0.000 1.205 32 P CA -0.792 62.297 63.100 -0.019 0.000 0.765 32 P CB -0.010 31.683 31.700 -0.013 0.000 0.828 33 P HA -0.039 nan 4.420 nan 0.000 0.261 33 P C 1.074 178.370 177.300 -0.008 0.000 1.173 33 P CA 1.546 64.637 63.100 -0.016 0.000 0.760 33 P CB 0.071 31.762 31.700 -0.015 0.000 0.783 34 G N 2.866 111.663 108.800 -0.004 0.000 2.189 34 G HA2 -0.342 3.619 3.960 0.001 0.000 0.267 34 G HA3 -0.342 3.619 3.960 0.001 0.000 0.267 34 G C 1.252 176.155 174.900 0.005 0.000 0.975 34 G CA 0.728 45.831 45.100 0.004 0.000 0.644 34 G HN 0.585 nan 8.290 nan 0.000 0.537 35 S N -1.072 114.627 115.700 -0.001 0.000 2.442 35 S HA 0.160 4.631 4.470 0.001 0.000 0.236 35 S C 1.732 176.334 174.600 0.003 0.000 1.007 35 S CA 1.309 59.509 58.200 0.000 0.000 0.965 35 S CB 0.015 63.212 63.200 -0.005 0.000 0.773 35 S HN 0.395 nan 8.310 nan 0.000 0.504 36 L N 1.991 123.217 121.223 0.005 0.000 2.629 36 L HA 0.394 4.735 4.340 0.001 0.000 0.230 36 L C 1.725 178.604 176.870 0.015 0.000 1.151 36 L CA 0.175 55.019 54.840 0.008 0.000 0.924 36 L CB -1.182 40.881 42.059 0.007 0.000 1.137 36 L HN 0.489 nan 8.230 nan 0.000 0.457 37 G N 0.748 109.560 108.800 0.020 0.000 2.698 37 G HA2 -0.494 3.467 3.960 0.001 0.000 0.346 37 G HA3 -0.494 3.467 3.960 0.001 0.000 0.346 37 G C 1.449 176.375 174.900 0.044 0.000 1.287 37 G CA 0.908 46.027 45.100 0.031 0.000 0.990 37 G HN 0.338 nan 8.290 nan 0.000 0.545 38 R N -0.561 119.978 120.500 0.066 0.000 2.200 38 R HA 0.076 4.417 4.340 0.001 0.000 0.234 38 R C 2.649 178.979 176.300 0.049 0.000 1.127 38 R CA 1.321 57.484 56.100 0.104 0.000 0.989 38 R CB -0.416 30.013 30.300 0.215 0.000 0.869 38 R HN 0.358 nan 8.270 nan 0.000 0.459 39 L N 0.871 122.095 121.223 0.001 0.000 2.141 39 L HA -0.116 4.224 4.340 0.001 0.000 0.209 39 L C 1.514 178.389 176.870 0.009 0.000 1.094 39 L CA 1.743 56.563 54.840 -0.033 0.000 0.763 39 L CB -0.119 41.922 42.059 -0.030 0.000 0.908 39 L HN 0.181 nan 8.230 nan 0.000 0.437 40 E N -1.351 118.867 120.200 0.030 0.000 2.046 40 E HA -0.171 4.180 4.350 0.001 0.000 0.190 40 E C 2.004 178.632 176.600 0.047 0.000 0.982 40 E CA 1.600 58.029 56.400 0.048 0.000 0.800 40 E CB -0.293 29.433 29.700 0.044 0.000 0.756 40 E HN 0.626 nan 8.360 nan 0.000 0.449 41 T N 0.510 115.092 114.554 0.046 0.000 2.833 41 T HA -0.149 4.202 4.350 0.001 0.000 0.269 41 T C 1.991 176.717 174.700 0.043 0.000 1.054 41 T CA 0.773 62.901 62.100 0.046 0.000 1.135 41 T CB -0.228 68.675 68.868 0.058 0.000 0.869 41 T HN 0.013 nan 8.240 nan 0.000 0.466 42 L N 1.849 123.103 121.223 0.051 0.000 2.027 42 L HA 0.285 4.626 4.340 0.001 0.000 0.206 42 L C 2.878 179.748 176.870 -0.000 0.000 1.074 42 L CA 1.771 56.638 54.840 0.045 0.000 0.745 42 L CB -1.306 40.760 42.059 0.010 0.000 0.898 42 L HN 0.344 nan 8.230 nan 0.000 0.433 43 A N -1.162 121.652 122.820 -0.011 0.000 1.933 43 A HA -0.151 4.169 4.320 0.001 0.000 0.218 43 A C 2.257 179.775 177.584 -0.110 0.000 1.175 43 A CA 2.009 54.008 52.037 -0.064 0.000 0.628 43 A CB -1.081 17.919 19.000 0.000 0.000 0.814 43 A HN 0.318 nan 8.150 nan 0.000 0.444 44 V N -0.131 119.759 119.914 -0.041 0.000 2.358 44 V HA -0.295 3.825 4.120 0.001 0.000 0.246 44 V C 2.686 178.744 176.094 -0.059 0.000 1.047 44 V CA 2.203 64.477 62.300 -0.042 0.000 1.035 44 V CB -0.785 31.040 31.823 0.003 0.000 0.658 44 V HN 0.751 nan 8.190 nan 0.000 0.452 45 Q N -0.221 119.554 119.800 -0.042 0.000 2.061 45 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 45 Q C 2.296 178.255 176.000 -0.068 0.000 0.984 45 Q CA 2.013 57.784 55.803 -0.053 0.000 0.846 45 Q CB -0.183 28.541 28.738 -0.023 0.000 0.902 45 Q HN 0.607 nan 8.270 nan 0.000 0.421 46 L N 0.148 121.336 121.223 -0.059 0.000 2.042 46 L HA -0.203 4.138 4.340 0.001 0.000 0.210 46 L C 2.595 179.418 176.870 -0.079 0.000 1.076 46 L CA 1.114 55.922 54.840 -0.054 0.000 0.749 46 L CB -0.688 41.334 42.059 -0.061 0.000 0.893 46 L HN 0.288 nan 8.230 nan 0.000 0.432 47 A N 0.265 123.003 122.820 -0.136 0.000 2.024 47 A HA -0.144 4.177 4.320 0.001 0.000 0.220 47 A C 2.295 179.834 177.584 -0.074 0.000 1.164 47 A CA 1.716 53.666 52.037 -0.144 0.000 0.643 47 A CB -1.083 17.796 19.000 -0.203 0.000 0.806 47 A HN 0.481 nan 8.150 nan 0.000 0.451 48 G N -1.293 107.465 108.800 -0.069 0.000 2.650 48 G HA2 0.198 4.158 3.960 0.001 0.000 0.214 48 G HA3 0.198 4.158 3.960 0.001 0.000 0.214 48 G C 0.677 175.557 174.900 -0.034 0.000 1.136 48 G CA -0.103 44.963 45.100 -0.057 0.000 0.789 48 G HN 0.484 nan 8.290 nan 0.000 0.536 49 M N 1.116 120.713 119.600 -0.005 0.000 2.156 49 M HA 0.195 4.676 4.480 0.001 0.000 0.345 49 M C -1.644 174.732 176.300 0.126 0.000 1.398 49 M CA -1.629 53.743 55.300 0.121 0.000 1.148 49 M CB 1.747 34.452 32.600 0.174 0.000 1.663 49 M HN -0.149 nan 8.290 nan 0.000 0.464 50 P HA -0.182 nan 4.420 nan 0.000 0.216 50 P C 1.372 178.712 177.300 0.068 0.000 1.154 50 P CA 1.468 64.622 63.100 0.089 0.000 0.865 50 P CB 0.041 31.797 31.700 0.093 0.000 0.789 51 G N -1.235 107.615 108.800 0.083 0.000 2.535 51 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 51 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 51 G C 1.050 175.978 174.900 0.046 0.000 1.122 51 G CA 0.288 45.422 45.100 0.056 0.000 0.769 51 G HN 0.200 nan 8.290 nan 0.000 0.549 52 L N 0.574 121.826 121.223 0.049 0.000 2.611 52 L HA 0.266 4.607 4.340 0.001 0.000 0.229 52 L C 0.521 177.398 176.870 0.012 0.000 1.137 52 L CA -0.404 54.451 54.840 0.025 0.000 0.901 52 L CB -0.653 41.417 42.059 0.020 0.000 1.098 52 L HN 0.203 nan 8.230 nan 0.000 0.456 53 N N 0.190 118.900 118.700 0.016 0.000 2.738 53 N HA -0.201 4.539 4.740 0.001 0.000 0.249 53 N C 1.133 176.648 175.510 0.009 0.000 1.047 53 N CA 0.906 53.963 53.050 0.012 0.000 0.707 53 N CB -1.765 36.727 38.487 0.009 0.000 0.937 53 N HN 0.454 nan 8.380 nan 0.000 0.545 54 G N -1.490 107.311 108.800 0.002 0.000 2.233 54 G HA2 -0.306 3.655 3.960 0.001 0.000 0.270 54 G HA3 -0.306 3.655 3.960 0.001 0.000 0.270 54 G C 0.100 174.978 174.900 -0.037 0.000 1.011 54 G CA 1.352 46.447 45.100 -0.009 0.000 0.762 54 G HN 1.067 nan 8.290 nan 0.000 0.511 55 T N -0.186 114.330 114.554 -0.063 0.000 2.942 55 T HA 0.587 4.938 4.350 0.001 0.000 0.327 55 T C -3.087 171.509 174.700 -0.174 0.000 1.360 55 T CA -0.659 61.353 62.100 -0.147 0.000 1.055 55 T CB 2.550 71.444 68.868 0.044 0.000 1.261 55 T HN 0.002 nan 8.240 nan 0.000 0.485 56 P HA 0.231 nan 4.420 nan 0.000 0.269 56 P C -1.128 176.189 177.300 0.029 0.000 1.252 56 P CA 0.062 63.022 63.100 -0.232 0.000 0.780 56 P CB 0.141 31.587 31.700 -0.423 0.000 0.829 57 Q N 1.805 121.623 119.800 0.029 0.000 2.462 57 Q HA 0.702 5.043 4.340 0.001 0.000 0.285 57 Q C -1.959 174.047 176.000 0.009 0.000 1.035 57 Q CA -1.203 54.626 55.803 0.044 0.000 0.799 57 Q CB 1.826 30.572 28.738 0.012 0.000 1.452 57 Q HN 0.109 nan 8.270 nan 0.000 0.404 58 V N 1.434 121.347 119.914 -0.002 0.000 2.569 58 V HA 0.589 4.709 4.120 0.001 0.000 0.301 58 V C 0.125 176.199 176.094 -0.033 0.000 1.044 58 V CA 0.115 62.404 62.300 -0.017 0.000 0.874 58 V CB 1.197 33.015 31.823 -0.008 0.000 1.002 58 V HN 0.998 nan 8.190 nan 0.000 0.424 59 G N 3.331 112.101 108.800 -0.049 0.000 3.380 59 G HA2 0.294 4.255 3.960 0.001 0.000 0.188 59 G HA3 0.294 4.255 3.960 0.001 0.000 0.188 59 G C -0.026 174.837 174.900 -0.062 0.000 1.892 59 G CA -0.142 44.926 45.100 -0.053 0.000 0.912 59 G HN 0.544 nan 8.290 nan 0.000 0.609 60 E N 0.763 120.915 120.200 -0.079 0.000 2.343 60 E HA 0.434 4.785 4.350 0.001 0.000 0.269 60 E C -0.762 175.763 176.600 -0.125 0.000 1.047 60 E CA 0.052 56.404 56.400 -0.081 0.000 0.874 60 E CB 1.640 31.296 29.700 -0.074 0.000 1.033 60 E HN 0.147 nan 8.360 nan 0.000 0.409 61 K N 0.324 120.668 120.400 -0.094 0.000 2.259 61 K HA 0.716 5.037 4.320 0.001 0.000 0.252 61 K C -0.990 175.569 176.600 -0.068 0.000 0.936 61 K CA -0.621 55.600 56.287 -0.110 0.000 0.810 61 K CB 2.257 34.727 32.500 -0.050 0.000 1.143 61 K HN 0.504 nan 8.250 nan 0.000 0.427 62 A N 1.482 124.249 122.820 -0.088 0.000 2.455 62 A HA 0.654 4.974 4.320 0.001 0.000 0.300 62 A C -1.358 176.316 177.584 0.150 0.000 1.040 62 A CA -0.736 51.346 52.037 0.074 0.000 0.697 62 A CB 1.280 20.330 19.000 0.083 0.000 1.265 62 A HN 0.385 nan 8.150 nan 0.000 0.407 63 V N 2.782 122.818 119.914 0.203 0.000 2.384 63 V HA 0.420 4.541 4.120 0.001 0.000 0.287 63 V C -0.904 175.333 176.094 0.237 0.000 1.020 63 V CA -0.408 62.005 62.300 0.190 0.000 0.850 63 V CB 1.184 33.084 31.823 0.129 0.000 0.987 63 V HN 0.702 nan 8.190 nan 0.000 0.436 64 L N 6.130 127.486 121.223 0.222 0.000 2.265 64 L HA 0.503 4.844 4.340 0.001 0.000 0.289 64 L C -0.134 176.818 176.870 0.137 0.000 1.033 64 L CA 0.042 55.006 54.840 0.206 0.000 0.814 64 L CB 1.732 43.905 42.059 0.191 0.000 1.203 64 L HN 0.417 nan 8.230 nan 0.000 0.423 65 V N 4.772 124.758 119.914 0.120 0.000 2.328 65 V HA 0.424 4.545 4.120 0.001 0.000 0.278 65 V C 0.138 176.267 176.094 0.059 0.000 1.021 65 V CA -0.686 61.664 62.300 0.082 0.000 0.838 65 V CB 1.245 33.111 31.823 0.073 0.000 0.999 65 V HN 0.560 nan 8.190 nan 0.000 0.447 66 M N 4.551 124.183 119.600 0.053 0.000 2.108 66 M HA 0.374 4.854 4.480 0.001 0.000 0.354 66 M C -0.441 175.890 176.300 0.052 0.000 1.229 66 M CA -0.131 55.193 55.300 0.039 0.000 1.081 66 M CB 0.460 33.086 32.600 0.043 0.000 1.606 66 M HN 0.541 nan 8.290 nan 0.000 0.467 67 C N 2.935 122.257 119.300 0.038 0.000 2.382 67 C HA 1.015 5.476 4.460 0.001 0.000 0.327 67 C C 0.322 175.340 174.990 0.047 0.000 1.250 67 C CA -0.635 58.411 59.018 0.046 0.000 1.707 67 C CB 0.880 28.637 27.740 0.029 0.000 2.272 67 C HN 0.989 nan 8.230 nan 0.000 0.506 68 A N 2.306 125.161 122.820 0.058 0.000 2.597 68 A HA 0.692 5.012 4.320 0.001 0.000 0.292 68 A C -1.887 175.682 177.584 -0.026 0.000 1.057 68 A CA -0.468 51.589 52.037 0.033 0.000 0.674 68 A CB 0.892 19.939 19.000 0.077 0.000 1.278 68 A HN 0.748 nan 8.150 nan 0.000 0.416 69 D N 0.641 120.998 120.400 -0.071 0.000 2.268 69 D HA 0.525 5.166 4.640 0.001 0.000 0.249 69 D C -0.878 175.260 176.300 -0.271 0.000 1.008 69 D CA 0.047 54.009 54.000 -0.063 0.000 0.939 69 D CB 0.942 41.717 40.800 -0.042 0.000 1.170 69 D HN 0.547 nan 8.370 nan 0.000 0.468 70 H N -0.460 118.613 119.070 0.006 0.000 2.538 70 H HA 0.263 4.819 4.556 0.001 0.000 0.353 70 H C 0.891 176.250 175.328 0.051 0.000 1.109 70 H CA -0.647 55.397 56.048 -0.006 0.000 1.192 70 H CB 2.192 31.970 29.762 0.026 0.000 1.555 70 H HN 0.575 nan 8.280 nan 0.000 0.518 71 G N 1.423 110.283 108.800 0.099 0.000 2.443 71 G HA2 -0.181 3.780 3.960 0.001 0.000 0.219 71 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 71 G C 1.407 176.397 174.900 0.149 0.000 1.131 71 G CA 0.448 45.609 45.100 0.103 0.000 0.775 71 G HN 0.458 nan 8.290 nan 0.000 0.547 72 V N -0.134 119.866 119.914 0.143 0.000 3.241 72 V HA -0.037 4.083 4.120 0.001 0.000 0.269 72 V C 2.008 178.173 176.094 0.118 0.000 1.151 72 V CA 1.259 63.617 62.300 0.097 0.000 1.158 72 V CB -0.426 31.427 31.823 0.051 0.000 0.764 72 V HN 0.628 nan 8.190 nan 0.000 0.508 73 W N 0.841 122.158 121.300 0.029 0.000 2.350 73 W HA -0.173 4.488 4.660 0.001 0.000 0.289 73 W C 1.924 178.449 176.519 0.010 0.000 1.215 73 W CA 1.730 59.087 57.345 0.020 0.000 1.236 73 W CB -0.013 29.470 29.460 0.037 0.000 1.130 73 W HN 0.344 nan 8.180 nan 0.000 0.541 74 D N 0.218 120.777 120.400 0.265 0.000 2.351 74 D HA -0.146 4.495 4.640 0.001 0.000 0.216 74 D C 1.410 177.683 176.300 -0.046 0.000 0.968 74 D CA 1.006 55.090 54.000 0.141 0.000 0.899 74 D CB -0.214 40.686 40.800 0.167 0.000 0.907 74 D HN 0.337 nan 8.370 nan 0.000 0.514 75 E N -0.064 120.085 120.200 -0.085 0.000 2.489 75 E HA 0.101 4.452 4.350 0.001 0.000 0.193 75 E C 1.306 177.799 176.600 -0.179 0.000 1.057 75 E CA 0.107 56.446 56.400 -0.102 0.000 0.866 75 E CB 0.172 29.831 29.700 -0.068 0.000 0.916 75 E HN 0.274 nan 8.360 nan 0.000 0.500 76 G N 1.560 110.167 108.800 -0.323 0.000 2.198 76 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 76 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 76 G C 0.949 175.663 174.900 -0.310 0.000 1.042 76 G CA 0.524 45.399 45.100 -0.374 0.000 0.791 76 G HN 0.328 nan 8.290 nan 0.000 0.502 77 V N -3.814 115.914 119.914 -0.310 0.000 3.649 77 V HA 0.749 4.869 4.120 0.001 0.000 0.275 77 V C 1.012 176.988 176.094 -0.197 0.000 1.281 77 V CA 1.015 63.193 62.300 -0.202 0.000 1.143 77 V CB 0.146 31.889 31.823 -0.134 0.000 0.892 77 V HN 1.861 nan 8.190 nan 0.000 0.441 78 A N -0.662 121.967 122.820 -0.318 0.000 2.422 78 A HA 0.743 5.064 4.320 0.001 0.000 0.302 78 A C -0.006 177.478 177.584 -0.167 0.000 1.041 78 A CA 0.183 52.115 52.037 -0.176 0.000 0.708 78 A CB 2.238 21.226 19.000 -0.021 0.000 1.257 78 A HN 0.387 nan 8.150 nan 0.000 0.414 79 V N 1.662 121.562 119.914 -0.023 0.000 3.608 79 V HA 0.124 4.245 4.120 0.001 0.000 0.269 79 V C 0.641 176.814 176.094 0.133 0.000 1.245 79 V CA 1.198 63.510 62.300 0.019 0.000 1.138 79 V CB -0.149 31.676 31.823 0.003 0.000 0.841 79 V HN 0.770 nan 8.190 nan 0.000 0.451 80 S N 2.311 118.134 115.700 0.206 0.000 2.513 80 S HA 0.421 4.892 4.470 0.001 0.000 0.276 80 S C -2.442 172.373 174.600 0.358 0.000 1.254 80 S CA -0.681 57.652 58.200 0.221 0.000 1.053 80 S CB 1.235 64.536 63.200 0.168 0.000 0.958 80 S HN 0.296 nan 8.310 nan 0.000 0.491 81 P HA 0.073 nan 4.420 nan 0.000 0.265 81 P C 0.642 177.877 177.300 -0.109 0.000 1.193 81 P CA -0.099 63.084 63.100 0.139 0.000 0.765 81 P CB 0.460 32.194 31.700 0.058 0.000 0.823 82 K N 3.655 123.693 120.400 -0.604 0.000 2.160 82 K HA -0.222 4.098 4.320 0.001 0.000 0.206 82 K C 1.898 178.286 176.600 -0.353 0.000 1.047 82 K CA 1.748 57.558 56.287 -0.796 0.000 0.930 82 K CB -0.736 30.996 32.500 -1.280 0.000 0.720 82 K HN 0.398 nan 8.250 nan 0.000 0.450 83 I N -0.003 120.419 120.570 -0.246 0.000 2.454 83 I HA -0.145 4.026 4.170 0.001 0.000 0.254 83 I C 2.163 178.232 176.117 -0.081 0.000 1.156 83 I CA 1.507 62.725 61.300 -0.137 0.000 1.433 83 I CB -1.095 36.846 38.000 -0.097 0.000 1.082 83 I HN 0.062 nan 8.210 nan 0.000 0.432 84 V N 0.777 120.654 119.914 -0.062 0.000 2.568 84 V HA -0.324 3.796 4.120 0.001 0.000 0.253 84 V C 2.788 178.874 176.094 -0.014 0.000 1.072 84 V CA 2.643 64.931 62.300 -0.019 0.000 1.084 84 V CB -1.569 30.261 31.823 0.012 0.000 0.676 84 V HN 0.759 nan 8.190 nan 0.000 0.469 85 T N 0.581 115.118 114.554 -0.027 0.000 2.652 85 T HA -0.201 4.150 4.350 0.001 0.000 0.267 85 T C 2.097 176.791 174.700 -0.011 0.000 1.039 85 T CA 1.839 63.935 62.100 -0.007 0.000 1.153 85 T CB -0.441 68.421 68.868 -0.011 0.000 0.863 85 T HN 0.606 nan 8.240 nan 0.000 0.428 86 A N 0.865 123.668 122.820 -0.028 0.000 1.898 86 A HA 0.022 4.343 4.320 0.001 0.000 0.216 86 A C 2.315 179.889 177.584 -0.016 0.000 1.181 86 A CA 1.108 53.130 52.037 -0.024 0.000 0.620 86 A CB -0.739 18.239 19.000 -0.035 0.000 0.819 86 A HN 0.522 nan 8.150 nan 0.000 0.442 87 I N -0.977 119.582 120.570 -0.017 0.000 2.142 87 I HA -0.272 3.899 4.170 0.001 0.000 0.240 87 I C 2.758 178.874 176.117 -0.002 0.000 1.078 87 I CA 1.855 63.148 61.300 -0.010 0.000 1.343 87 I CB -0.346 37.648 38.000 -0.010 0.000 1.046 87 I HN 0.373 nan 8.210 nan 0.000 0.405 88 Q N 1.147 120.948 119.800 0.002 0.000 2.224 88 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 88 Q C 2.079 178.084 176.000 0.010 0.000 0.970 88 Q CA 1.826 57.635 55.803 0.009 0.000 0.865 88 Q CB -0.196 28.552 28.738 0.017 0.000 0.922 88 Q HN 0.501 nan 8.270 nan 0.000 0.445 89 A N 0.030 122.854 122.820 0.007 0.000 1.898 89 A HA -0.025 4.296 4.320 0.001 0.000 0.216 89 A C 2.251 179.837 177.584 0.003 0.000 1.181 89 A CA 1.629 53.671 52.037 0.007 0.000 0.620 89 A CB -1.042 17.960 19.000 0.003 0.000 0.819 89 A HN 0.494 nan 8.150 nan 0.000 0.442 90 A N 0.395 123.214 122.820 -0.001 0.000 1.898 90 A HA -0.178 4.143 4.320 0.001 0.000 0.216 90 A C 1.859 179.443 177.584 -0.001 0.000 1.181 90 A CA 1.650 53.685 52.037 -0.003 0.000 0.620 90 A CB -0.633 18.364 19.000 -0.005 0.000 0.819 90 A HN 0.529 nan 8.150 nan 0.000 0.442 91 N N -0.130 118.571 118.700 0.001 0.000 2.272 91 N HA -0.138 4.603 4.740 0.001 0.000 0.185 91 N C 1.599 177.111 175.510 0.003 0.000 1.014 91 N CA 1.379 54.431 53.050 0.003 0.000 0.870 91 N CB -0.405 38.085 38.487 0.005 0.000 0.975 91 N HN 0.409 nan 8.380 nan 0.000 0.433 92 M N 0.428 120.032 119.600 0.005 0.000 2.149 92 M HA -0.093 4.388 4.480 0.001 0.000 0.261 92 M C 1.982 178.282 176.300 -0.001 0.000 1.064 92 M CA 1.432 56.736 55.300 0.006 0.000 1.102 92 M CB -1.516 31.091 32.600 0.012 0.000 1.369 92 M HN 0.256 nan 8.290 nan 0.000 0.408 93 T N -2.242 112.310 114.554 -0.003 0.000 3.072 93 T HA -0.036 4.314 4.350 0.001 0.000 0.266 93 T C 1.642 176.336 174.700 -0.009 0.000 1.127 93 T CA 0.662 62.757 62.100 -0.009 0.000 1.107 93 T CB -0.248 68.616 68.868 -0.008 0.000 0.910 93 T HN 0.421 nan 8.240 nan 0.000 0.513 94 R N 0.354 120.850 120.500 -0.006 0.000 2.362 94 R HA 0.399 4.740 4.340 0.001 0.000 0.227 94 R C 1.672 177.970 176.300 -0.004 0.000 0.905 94 R CA 0.269 56.366 56.100 -0.005 0.000 1.067 94 R CB 0.201 30.499 30.300 -0.003 0.000 1.078 94 R HN 0.455 nan 8.270 nan 0.000 0.516 95 G N 1.507 110.304 108.800 -0.004 0.000 2.198 95 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 95 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 95 G C 0.733 175.633 174.900 0.001 0.000 1.025 95 G CA 0.961 46.059 45.100 -0.003 0.000 0.769 95 G HN 0.466 nan 8.290 nan 0.000 0.507 96 T N -2.560 111.995 114.554 0.002 0.000 3.040 96 T HA 0.382 4.732 4.350 0.001 0.000 0.250 96 T C 1.372 176.076 174.700 0.007 0.000 1.058 96 T CA 1.164 63.266 62.100 0.004 0.000 0.988 96 T CB 0.363 69.233 68.868 0.004 0.000 0.993 96 T HN 1.236 nan 8.240 nan 0.000 0.519 97 T N -1.107 113.452 114.554 0.009 0.000 2.816 97 T HA 0.544 4.895 4.350 0.001 0.000 0.282 97 T C 1.811 176.518 174.700 0.012 0.000 0.993 97 T CA -0.019 62.088 62.100 0.012 0.000 0.994 97 T CB 0.935 69.812 68.868 0.015 0.000 1.025 97 T HN 0.100 nan 8.240 nan 0.000 0.529 98 G N -0.377 108.431 108.800 0.013 0.000 2.440 98 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 98 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 98 G C 1.517 176.424 174.900 0.011 0.000 1.154 98 G CA 0.849 45.955 45.100 0.011 0.000 0.767 98 G HN 0.731 nan 8.290 nan 0.000 0.552 99 V N 0.242 120.166 119.914 0.017 0.000 2.515 99 V HA -0.144 3.976 4.120 0.001 0.000 0.250 99 V C 2.843 178.950 176.094 0.021 0.000 1.058 99 V CA 2.071 64.384 62.300 0.022 0.000 1.064 99 V CB -0.651 31.192 31.823 0.033 0.000 0.675 99 V HN 0.475 nan 8.190 nan 0.000 0.461 100 C N -0.605 118.705 119.300 0.017 0.000 2.432 100 C HA -0.104 4.356 4.460 0.001 0.000 0.277 100 C C 2.638 177.634 174.990 0.009 0.000 1.249 100 C CA 1.318 60.343 59.018 0.011 0.000 1.725 100 C CB -0.965 26.779 27.740 0.007 0.000 2.028 100 C HN 0.493 nan 8.230 nan 0.000 0.477 101 V N 0.847 120.766 119.914 0.008 0.000 2.358 101 V HA -0.186 3.935 4.120 0.001 0.000 0.246 101 V C 2.290 178.389 176.094 0.009 0.000 1.047 101 V CA 1.751 64.055 62.300 0.007 0.000 1.035 101 V CB -0.570 31.257 31.823 0.007 0.000 0.658 101 V HN 0.552 nan 8.190 nan 0.000 0.452 102 L N -0.124 121.105 121.223 0.010 0.000 2.156 102 L HA -0.062 4.278 4.340 0.001 0.000 0.208 102 L C 2.686 179.565 176.870 0.016 0.000 1.095 102 L CA 1.282 56.129 54.840 0.012 0.000 0.770 102 L CB -0.722 41.342 42.059 0.009 0.000 0.914 102 L HN 0.351 nan 8.230 nan 0.000 0.439 103 A N 0.189 123.020 122.820 0.019 0.000 1.898 103 A HA -0.111 4.209 4.320 0.001 0.000 0.216 103 A C 2.534 180.126 177.584 0.014 0.000 1.181 103 A CA 1.528 53.579 52.037 0.022 0.000 0.620 103 A CB -0.588 18.428 19.000 0.027 0.000 0.819 103 A HN 0.368 nan 8.150 nan 0.000 0.442 104 A N -1.018 121.808 122.820 0.009 0.000 1.933 104 A HA -0.186 4.134 4.320 0.001 0.000 0.218 104 A C 2.119 179.706 177.584 0.006 0.000 1.175 104 A CA 2.041 54.081 52.037 0.004 0.000 0.628 104 A CB -0.451 18.550 19.000 0.002 0.000 0.814 104 A HN 0.520 nan 8.150 nan 0.000 0.444 105 Q N -0.365 119.440 119.800 0.008 0.000 2.167 105 Q HA 0.056 4.397 4.340 0.001 0.000 0.202 105 Q C 1.810 177.816 176.000 0.010 0.000 0.970 105 Q CA 1.724 57.532 55.803 0.009 0.000 0.855 105 Q CB -0.446 28.298 28.738 0.011 0.000 0.911 105 Q HN 0.574 nan 8.270 nan 0.000 0.438 106 A N -1.186 121.642 122.820 0.012 0.000 2.251 106 A HA 0.416 4.737 4.320 0.001 0.000 0.209 106 A C 1.335 178.924 177.584 0.008 0.000 1.187 106 A CA 0.619 52.664 52.037 0.013 0.000 0.823 106 A CB -0.486 18.526 19.000 0.020 0.000 0.846 106 A HN 0.543 nan 8.150 nan 0.000 0.486 107 G N -1.579 107.224 108.800 0.006 0.000 2.198 107 G HA2 0.134 4.094 3.960 0.001 0.000 0.257 107 G HA3 0.134 4.094 3.960 0.001 0.000 0.257 107 G C 0.221 175.120 174.900 -0.001 0.000 1.042 107 G CA 0.450 45.551 45.100 0.001 0.000 0.791 107 G HN 1.577 nan 8.290 nan 0.000 0.502 108 A N -1.112 121.712 122.820 0.006 0.000 2.337 108 A HA 1.045 5.365 4.320 0.001 0.000 0.331 108 A C 0.214 177.806 177.584 0.014 0.000 1.137 108 A CA 0.610 52.654 52.037 0.010 0.000 0.807 108 A CB 1.226 20.239 19.000 0.021 0.000 1.250 108 A HN 1.712 nan 8.150 nan 0.000 0.468 109 K N 0.539 120.954 120.400 0.024 0.000 2.156 109 K HA 0.648 4.968 4.320 0.001 0.000 0.271 109 K C -0.672 175.941 176.600 0.022 0.000 0.995 109 K CA -0.505 55.778 56.287 -0.006 0.000 0.890 109 K CB 1.166 33.648 32.500 -0.029 0.000 1.073 109 K HN 0.909 nan 8.250 nan 0.000 0.454 110 V N 4.091 123.980 119.914 -0.041 0.000 2.407 110 V HA 0.297 4.418 4.120 0.001 0.000 0.278 110 V C -0.193 175.847 176.094 -0.089 0.000 1.037 110 V CA -0.789 61.517 62.300 0.011 0.000 0.900 110 V CB 0.926 32.757 31.823 0.015 0.000 0.983 110 V HN 0.898 nan 8.190 nan 0.000 0.459 111 H N 3.485 122.610 119.070 0.092 0.000 2.595 111 H HA 0.387 4.944 4.556 0.001 0.000 0.313 111 H C -0.787 174.585 175.328 0.073 0.000 1.023 111 H CA -0.440 55.675 56.048 0.111 0.000 1.218 111 H CB 1.965 31.850 29.762 0.204 0.000 1.403 111 H HN 0.406 nan 8.280 nan 0.000 0.477 112 V N 6.634 126.612 119.914 0.106 0.000 2.385 112 V HA 0.215 4.336 4.120 0.001 0.000 0.269 112 V C 0.583 176.693 176.094 0.028 0.000 1.043 112 V CA -0.292 62.044 62.300 0.059 0.000 0.906 112 V CB 0.615 32.454 31.823 0.027 0.000 0.995 112 V HN 0.556 nan 8.190 nan 0.000 0.467 113 I N 3.876 124.448 120.570 0.003 0.000 2.389 113 I HA 0.367 4.538 4.170 0.001 0.000 0.288 113 I C -0.471 175.616 176.117 -0.050 0.000 0.999 113 I CA -0.467 60.794 61.300 -0.064 0.000 1.129 113 I CB 1.931 39.855 38.000 -0.127 0.000 1.288 113 I HN 0.483 nan 8.210 nan 0.000 0.444 114 D N 6.239 126.601 120.400 -0.063 0.000 2.347 114 D HA 0.209 4.849 4.640 0.001 0.000 0.235 114 D C 0.605 176.857 176.300 -0.081 0.000 1.149 114 D CA -0.294 53.675 54.000 -0.052 0.000 0.850 114 D CB 1.582 42.353 40.800 -0.048 0.000 1.061 114 D HN 0.362 nan 8.370 nan 0.000 0.487 115 V N 1.519 121.394 119.914 -0.065 0.000 3.578 115 V HA 0.566 4.686 4.120 0.001 0.000 0.290 115 V C 0.971 176.966 176.094 -0.165 0.000 1.376 115 V CA 0.368 62.597 62.300 -0.118 0.000 1.083 115 V CB 0.370 32.154 31.823 -0.065 0.000 0.911 115 V HN 0.613 nan 8.190 nan 0.000 0.433 116 G N 0.656 109.433 108.800 -0.039 0.000 4.445 116 G HA2 0.214 4.174 3.960 0.001 0.000 0.228 116 G HA3 0.214 4.174 3.960 0.001 0.000 0.228 116 G C -0.387 174.566 174.900 0.088 0.000 2.381 116 G CA -0.570 44.567 45.100 0.061 0.000 0.984 116 G HN 0.314 nan 8.290 nan 0.000 0.427 117 I N 0.928 121.509 120.570 0.018 0.000 2.588 117 I HA 0.137 4.307 4.170 0.001 0.000 0.283 117 I C 0.074 176.187 176.117 -0.006 0.000 1.119 117 I CA -0.181 61.121 61.300 0.002 0.000 1.419 117 I CB 1.182 39.175 38.000 -0.011 0.000 1.394 117 I HN 0.036 nan 8.210 nan 0.000 0.562 118 D N 6.377 126.765 120.400 -0.021 0.000 2.619 118 D HA 0.535 5.176 4.640 0.001 0.000 0.224 118 D C -0.450 175.824 176.300 -0.043 0.000 1.133 118 D CA 0.161 54.143 54.000 -0.029 0.000 1.017 118 D CB 0.012 40.784 40.800 -0.046 0.000 1.077 118 D HN 0.644 nan 8.370 nan 0.000 0.503 119 A N 1.948 124.748 122.820 -0.033 0.000 2.540 119 A HA 0.404 4.724 4.320 0.001 0.000 0.291 119 A C -0.530 177.037 177.584 -0.028 0.000 1.083 119 A CA -0.858 51.158 52.037 -0.034 0.000 0.650 119 A CB 0.641 19.617 19.000 -0.039 0.000 1.292 119 A HN 0.233 nan 8.150 nan 0.000 0.435 120 E N 0.697 120.882 120.200 -0.026 0.000 2.404 120 E HA 0.326 4.676 4.350 0.001 0.000 0.261 120 E C -2.192 174.394 176.600 -0.023 0.000 1.074 120 E CA -1.185 55.202 56.400 -0.023 0.000 0.917 120 E CB 0.003 29.691 29.700 -0.020 0.000 0.965 120 E HN 0.336 nan 8.360 nan 0.000 0.433 121 P HA -0.028 nan 4.420 nan 0.000 0.265 121 P C -0.766 176.522 177.300 -0.020 0.000 1.187 121 P CA 0.646 63.732 63.100 -0.024 0.000 0.766 121 P CB 0.350 32.035 31.700 -0.024 0.000 0.820 122 I N 5.116 125.675 120.570 -0.020 0.000 2.321 122 I HA 0.263 4.434 4.170 0.001 0.000 0.291 122 I C -2.043 174.066 176.117 -0.013 0.000 0.998 122 I CA -2.553 58.738 61.300 -0.015 0.000 1.227 122 I CB 1.334 39.325 38.000 -0.014 0.000 1.368 122 I HN 0.160 nan 8.210 nan 0.000 0.466 123 P HA 0.112 nan 4.420 nan 0.000 0.265 123 P C 0.869 178.165 177.300 -0.006 0.000 1.193 123 P CA 0.567 63.662 63.100 -0.008 0.000 0.765 123 P CB 0.718 32.414 31.700 -0.007 0.000 0.823 124 G N 0.957 109.755 108.800 -0.003 0.000 2.241 124 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 124 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 124 G C 0.072 174.973 174.900 0.001 0.000 0.998 124 G CA -0.071 45.028 45.100 -0.001 0.000 0.621 124 G HN 0.545 nan 8.290 nan 0.000 0.519 125 V N 1.903 121.814 119.914 -0.004 0.000 2.509 125 V HA 0.522 4.643 4.120 0.001 0.000 0.284 125 V C 1.169 177.255 176.094 -0.014 0.000 1.047 125 V CA -0.663 61.633 62.300 -0.006 0.000 0.952 125 V CB 1.815 33.631 31.823 -0.013 0.000 0.988 125 V HN 0.317 nan 8.190 nan 0.000 0.469 126 V N 4.483 124.385 119.914 -0.020 0.000 2.485 126 V HA 0.059 4.180 4.120 0.001 0.000 0.287 126 V C 0.636 176.677 176.094 -0.087 0.000 1.022 126 V CA -0.089 62.176 62.300 -0.057 0.000 1.067 126 V CB 0.471 32.217 31.823 -0.130 0.000 0.967 126 V HN 0.878 nan 8.190 nan 0.000 0.479 127 N N 5.782 124.436 118.700 -0.076 0.000 2.420 127 N HA 0.388 5.129 4.740 0.001 0.000 0.249 127 N C -0.177 175.270 175.510 -0.106 0.000 1.033 127 N CA -0.057 52.945 53.050 -0.080 0.000 0.944 127 N CB 0.940 39.393 38.487 -0.056 0.000 1.113 127 N HN 0.714 nan 8.380 nan 0.000 0.502 128 M N 2.857 122.381 119.600 -0.127 0.000 3.039 128 M HA 0.120 4.601 4.480 0.001 0.000 0.442 128 M C -0.321 175.877 176.300 -0.170 0.000 1.408 128 M CA -0.428 54.785 55.300 -0.146 0.000 0.804 128 M CB 0.709 33.206 32.600 -0.172 0.000 1.471 128 M HN 0.321 nan 8.290 nan 0.000 0.516 129 R N -0.328 120.078 120.500 -0.157 0.000 2.484 129 R HA 0.206 4.547 4.340 0.001 0.000 0.293 129 R C 0.516 176.650 176.300 -0.277 0.000 1.023 129 R CA -0.301 55.677 56.100 -0.202 0.000 1.037 129 R CB 0.485 30.704 30.300 -0.133 0.000 0.951 129 R HN 0.003 nan 8.270 nan 0.000 0.418 130 V N 1.829 121.444 119.914 -0.499 0.000 2.446 130 V HA 0.100 4.220 4.120 0.001 0.000 0.244 130 V C 1.001 176.863 176.094 -0.387 0.000 1.039 130 V CA 1.849 63.801 62.300 -0.579 0.000 1.045 130 V CB -0.477 30.650 31.823 -1.160 0.000 0.681 130 V HN 1.005 nan 8.190 nan 0.000 0.459 131 A N -1.148 121.469 122.820 -0.338 0.000 2.566 131 A HA 0.560 4.881 4.320 0.001 0.000 0.290 131 A C -0.591 177.026 177.584 0.056 0.000 1.071 131 A CA -0.767 51.242 52.037 -0.046 0.000 0.658 131 A CB 0.717 19.779 19.000 0.104 0.000 1.285 131 A HN 0.083 nan 8.150 nan 0.000 0.427 132 R N 0.903 121.439 120.500 0.060 0.000 2.878 132 R HA 0.420 4.761 4.340 0.001 0.000 0.239 132 R C 0.575 176.925 176.300 0.085 0.000 1.515 132 R CA 1.159 57.289 56.100 0.050 0.000 1.210 132 R CB -0.465 29.845 30.300 0.016 0.000 1.209 132 R HN 1.929 nan 8.270 nan 0.000 0.610 133 G N 1.014 109.903 108.800 0.149 0.000 2.705 133 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 133 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 133 G C 0.089 175.018 174.900 0.048 0.000 1.285 133 G CA -0.599 44.540 45.100 0.065 0.000 0.800 133 G HN 0.712 nan 8.290 nan 0.000 0.611 134 C N 1.085 120.180 119.300 -0.341 0.000 2.347 134 C HA 0.991 5.451 4.460 0.001 0.000 0.366 134 C C 1.563 176.421 174.990 -0.220 0.000 1.241 134 C CA 0.096 58.771 59.018 -0.572 0.000 2.360 134 C CB 0.878 27.913 27.740 -1.175 0.000 2.290 134 C HN 2.275 nan 8.230 nan 0.000 0.587 135 G N 0.979 109.685 108.800 -0.157 0.000 2.594 135 G HA2 0.252 4.213 3.960 0.001 0.000 0.243 135 G HA3 0.252 4.213 3.960 0.001 0.000 0.243 135 G C -0.027 174.846 174.900 -0.045 0.000 1.229 135 G CA -0.211 44.852 45.100 -0.061 0.000 0.843 135 G HN 1.011 nan 8.290 nan 0.000 0.578 136 N N 0.928 119.625 118.700 -0.005 0.000 2.406 136 N HA -0.016 4.725 4.740 0.001 0.000 0.265 136 N C 1.844 177.353 175.510 -0.000 0.000 1.203 136 N CA -0.545 52.513 53.050 0.014 0.000 0.945 136 N CB 0.295 38.798 38.487 0.027 0.000 1.165 136 N HN 0.476 nan 8.380 nan 0.000 0.485 137 I N 1.169 121.738 120.570 -0.002 0.000 2.700 137 I HA -0.125 4.045 4.170 0.001 0.000 0.261 137 I C 1.498 177.607 176.117 -0.013 0.000 1.219 137 I CA 1.011 62.304 61.300 -0.012 0.000 1.463 137 I CB -0.270 37.723 38.000 -0.013 0.000 1.092 137 I HN 0.375 nan 8.210 nan 0.000 0.452 138 A N 1.630 124.446 122.820 -0.007 0.000 2.066 138 A HA 0.015 4.336 4.320 0.001 0.000 0.218 138 A C 2.148 179.726 177.584 -0.010 0.000 1.157 138 A CA 1.706 53.737 52.037 -0.011 0.000 0.670 138 A CB -0.515 18.478 19.000 -0.011 0.000 0.804 138 A HN 0.581 nan 8.150 nan 0.000 0.453 139 V N -5.312 114.598 119.914 -0.007 0.000 3.432 139 V HA 0.662 4.783 4.120 0.001 0.000 0.298 139 V C 0.575 176.665 176.094 -0.007 0.000 1.464 139 V CA 0.437 62.733 62.300 -0.006 0.000 1.046 139 V CB -0.440 31.383 31.823 -0.001 0.000 0.887 139 V HN 0.962 nan 8.190 nan 0.000 0.441 140 G N 0.542 109.336 108.800 -0.010 0.000 2.325 140 G HA2 0.420 4.381 3.960 0.001 0.000 0.295 140 G HA3 0.420 4.381 3.960 0.001 0.000 0.295 140 G C -3.545 171.345 174.900 -0.016 0.000 1.274 140 G CA -0.165 44.928 45.100 -0.011 0.000 0.857 140 G HN 0.106 nan 8.290 nan 0.000 0.499 141 P HA 0.429 nan 4.420 nan 0.000 0.276 141 P C 0.672 177.951 177.300 -0.034 0.000 1.244 141 P CA 0.610 63.697 63.100 -0.022 0.000 0.801 141 P CB 1.946 33.639 31.700 -0.012 0.000 1.006 142 A N 3.146 125.932 122.820 -0.056 0.000 1.968 142 A HA 0.076 4.396 4.320 0.001 0.000 0.217 142 A C 1.353 178.862 177.584 -0.124 0.000 1.169 142 A CA 1.497 53.460 52.037 -0.124 0.000 0.638 142 A CB -0.663 18.241 19.000 -0.161 0.000 0.812 142 A HN 0.768 nan 8.150 nan 0.000 0.446 143 M N -3.265 116.318 119.600 -0.027 0.000 3.084 143 M HA 0.472 4.952 4.480 0.001 0.000 0.273 143 M C -0.638 175.697 176.300 0.059 0.000 1.242 143 M CA -0.375 54.966 55.300 0.067 0.000 0.819 143 M CB 1.369 34.090 32.600 0.202 0.000 1.625 143 M HN 0.121 nan 8.290 nan 0.000 0.493 144 S N -0.040 115.705 115.700 0.075 0.000 2.632 144 S HA 0.441 4.911 4.470 0.001 0.000 0.271 144 S C 0.659 175.287 174.600 0.048 0.000 1.260 144 S CA -0.506 57.722 58.200 0.047 0.000 1.010 144 S CB 2.010 65.233 63.200 0.039 0.000 0.965 144 S HN 0.943 nan 8.310 nan 0.000 0.534 145 R N 0.383 120.902 120.500 0.033 0.000 2.105 145 R HA -0.115 4.225 4.340 0.001 0.000 0.239 145 R C 2.397 178.715 176.300 0.030 0.000 1.135 145 R CA 1.730 57.848 56.100 0.030 0.000 0.967 145 R CB -1.407 28.906 30.300 0.021 0.000 0.861 145 R HN 0.793 nan 8.270 nan 0.000 0.442 146 L N 0.218 121.455 121.223 0.024 0.000 2.012 146 L HA -0.185 4.156 4.340 0.001 0.000 0.210 146 L C 2.307 179.187 176.870 0.018 0.000 1.073 146 L CA 2.209 57.059 54.840 0.017 0.000 0.748 146 L CB -1.480 40.586 42.059 0.011 0.000 0.891 146 L HN 0.361 nan 8.230 nan 0.000 0.431 147 Q N -0.441 119.377 119.800 0.031 0.000 2.124 147 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 147 Q C 2.642 178.667 176.000 0.042 0.000 0.977 147 Q CA 1.424 57.246 55.803 0.030 0.000 0.850 147 Q CB -0.336 28.448 28.738 0.076 0.000 0.901 147 Q HN 0.837 nan 8.270 nan 0.000 0.429 148 A N 1.369 124.229 122.820 0.067 0.000 1.873 148 A HA -0.215 4.105 4.320 0.001 0.000 0.215 148 A C 1.837 179.443 177.584 0.036 0.000 1.186 148 A CA 1.410 53.489 52.037 0.070 0.000 0.616 148 A CB -0.378 18.665 19.000 0.071 0.000 0.823 148 A HN 0.316 nan 8.150 nan 0.000 0.442 149 E N -0.115 120.100 120.200 0.025 0.000 2.077 149 E HA -0.118 4.233 4.350 0.001 0.000 0.193 149 E C 2.290 178.890 176.600 -0.001 0.000 0.989 149 E CA 0.943 57.350 56.400 0.012 0.000 0.800 149 E CB -0.304 29.402 29.700 0.010 0.000 0.746 149 E HN 0.611 nan 8.360 nan 0.000 0.452 150 A N 1.274 124.090 122.820 -0.006 0.000 1.902 150 A HA -0.167 4.154 4.320 0.001 0.000 0.217 150 A C 2.172 179.738 177.584 -0.031 0.000 1.181 150 A CA 1.044 53.068 52.037 -0.021 0.000 0.623 150 A CB -0.495 18.487 19.000 -0.029 0.000 0.818 150 A HN 0.213 nan 8.150 nan 0.000 0.443 151 L N -0.247 120.957 121.223 -0.033 0.000 2.056 151 L HA -0.062 4.279 4.340 0.001 0.000 0.207 151 L C 2.283 179.137 176.870 -0.026 0.000 1.078 151 L CA 1.495 56.308 54.840 -0.045 0.000 0.749 151 L CB -0.529 41.504 42.059 -0.043 0.000 0.901 151 L HN 0.405 nan 8.230 nan 0.000 0.433 152 L N -1.211 120.006 121.223 -0.010 0.000 2.012 152 L HA -0.277 4.063 4.340 0.001 0.000 0.210 152 L C 2.821 179.680 176.870 -0.019 0.000 1.073 152 L CA 1.719 56.553 54.840 -0.010 0.000 0.748 152 L CB -1.056 41.001 42.059 -0.002 0.000 0.891 152 L HN 0.424 nan 8.230 nan 0.000 0.431 153 L N -0.474 120.738 121.223 -0.018 0.000 2.017 153 L HA -0.160 4.180 4.340 0.001 0.000 0.208 153 L C 2.864 179.725 176.870 -0.016 0.000 1.073 153 L CA 2.677 57.506 54.840 -0.019 0.000 0.745 153 L CB -2.036 40.014 42.059 -0.016 0.000 0.894 153 L HN 0.418 nan 8.230 nan 0.000 0.432 154 E N -0.505 119.683 120.200 -0.019 0.000 2.038 154 E HA -0.165 4.185 4.350 0.001 0.000 0.195 154 E C 2.325 178.928 176.600 0.005 0.000 1.000 154 E CA 1.949 58.341 56.400 -0.014 0.000 0.803 154 E CB -1.302 28.374 29.700 -0.040 0.000 0.750 154 E HN 0.620 nan 8.360 nan 0.000 0.448 155 V N 1.239 121.143 119.914 -0.015 0.000 2.407 155 V HA -0.240 3.881 4.120 0.001 0.000 0.248 155 V C 2.738 178.843 176.094 0.020 0.000 1.055 155 V CA 2.075 64.374 62.300 -0.001 0.000 1.049 155 V CB -0.512 31.295 31.823 -0.027 0.000 0.662 155 V HN 0.517 nan 8.190 nan 0.000 0.455 156 S N -0.267 115.422 115.700 -0.019 0.000 2.359 156 S HA -0.262 4.209 4.470 0.001 0.000 0.224 156 S C 2.488 177.061 174.600 -0.045 0.000 1.035 156 S CA 2.187 60.355 58.200 -0.053 0.000 1.018 156 S CB -0.467 62.700 63.200 -0.056 0.000 0.876 156 S HN 0.725 nan 8.310 nan 0.000 0.448 157 R N 0.399 120.894 120.500 -0.009 0.000 2.073 157 R HA -0.100 4.240 4.340 0.001 0.000 0.234 157 R C 1.995 178.303 176.300 0.014 0.000 1.134 157 R CA 2.111 58.209 56.100 -0.004 0.000 0.952 157 R CB -1.935 28.372 30.300 0.012 0.000 0.850 157 R HN 0.644 nan 8.270 nan 0.000 0.433 158 Y N 1.524 121.785 120.300 -0.065 0.000 2.128 158 Y HA -0.198 4.353 4.550 0.001 0.000 0.284 158 Y C 3.033 178.888 175.900 -0.075 0.000 1.154 158 Y CA 3.130 61.195 58.100 -0.059 0.000 1.149 158 Y CB -0.694 37.733 38.460 -0.055 0.000 0.976 158 Y HN 0.478 nan 8.280 nan 0.000 0.505 159 T N -1.221 113.318 114.554 -0.025 0.000 2.652 159 T HA -0.325 4.025 4.350 0.001 0.000 0.267 159 T C 2.107 176.678 174.700 -0.215 0.000 1.039 159 T CA 2.003 63.981 62.100 -0.204 0.000 1.153 159 T CB -1.562 67.104 68.868 -0.335 0.000 0.863 159 T HN 0.561 nan 8.240 nan 0.000 0.428 160 c N 1.163 119.661 118.600 -0.171 0.000 2.432 160 c HA 0.193 4.763 4.570 0.001 0.000 0.280 160 c C 2.953 177.007 174.090 -0.059 0.000 1.353 160 c CA 1.251 57.522 56.329 -0.097 0.000 1.766 160 c CB -1.322 41.128 42.510 -0.100 0.000 1.924 160 c HN 0.733 nan 8.230 nan 0.000 0.509 161 D N -0.069 120.265 120.400 -0.109 0.000 2.144 161 D HA -0.081 4.560 4.640 0.001 0.000 0.200 161 D C 1.936 178.158 176.300 -0.131 0.000 0.978 161 D CA 1.393 55.321 54.000 -0.120 0.000 0.833 161 D CB -0.514 40.191 40.800 -0.159 0.000 0.961 161 D HN 0.596 nan 8.370 nan 0.000 0.470 162 L N -0.138 120.984 121.223 -0.168 0.000 2.131 162 L HA -0.003 4.337 4.340 0.001 0.000 0.210 162 L C 3.337 180.194 176.870 -0.022 0.000 1.092 162 L CA 0.993 55.757 54.840 -0.126 0.000 0.759 162 L CB -0.278 41.710 42.059 -0.119 0.000 0.903 162 L HN 0.363 nan 8.230 nan 0.000 0.435 163 A N -0.098 122.769 122.820 0.078 0.000 1.978 163 A HA -0.303 4.018 4.320 0.001 0.000 0.220 163 A C 2.421 180.004 177.584 -0.001 0.000 1.170 163 A CA 2.149 54.227 52.037 0.067 0.000 0.636 163 A CB -0.806 18.265 19.000 0.118 0.000 0.810 163 A HN 0.501 nan 8.150 nan 0.000 0.448 164 Q N -1.580 118.210 119.800 -0.016 0.000 2.436 164 Q HA 0.060 4.400 4.340 0.001 0.000 0.209 164 Q C 2.029 178.012 176.000 -0.029 0.000 0.965 164 Q CA 1.898 57.686 55.803 -0.024 0.000 0.910 164 Q CB -1.252 27.469 28.738 -0.028 0.000 0.980 164 Q HN 0.926 nan 8.270 nan 0.000 0.491 165 R N -0.733 119.743 120.500 -0.039 0.000 2.334 165 R HA 0.512 4.853 4.340 0.001 0.000 0.216 165 R C 1.877 178.154 176.300 -0.038 0.000 0.905 165 R CA 1.187 57.265 56.100 -0.036 0.000 1.064 165 R CB -0.460 29.816 30.300 -0.040 0.000 1.046 165 R HN 1.467 nan 8.270 nan 0.000 0.508 166 G N -1.421 107.351 108.800 -0.047 0.000 2.211 166 G HA2 -0.147 3.813 3.960 0.001 0.000 0.201 166 G HA3 -0.147 3.813 3.960 0.001 0.000 0.201 166 G C 0.154 174.999 174.900 -0.091 0.000 0.997 166 G CA -0.050 45.017 45.100 -0.055 0.000 0.652 166 G HN 0.567 nan 8.290 nan 0.000 0.500 167 V N 2.274 122.107 119.914 -0.134 0.000 2.572 167 V HA 0.480 4.600 4.120 0.001 0.000 0.291 167 V C 1.607 177.528 176.094 -0.289 0.000 1.039 167 V CA 1.442 63.578 62.300 -0.274 0.000 1.055 167 V CB 1.230 32.789 31.823 -0.440 0.000 0.969 167 V HN 0.760 nan 8.190 nan 0.000 0.482 168 T N 1.698 116.082 114.554 -0.283 0.000 2.975 168 T HA 0.323 4.674 4.350 0.001 0.000 0.261 168 T C -0.195 174.403 174.700 -0.170 0.000 0.984 168 T CA -0.075 61.927 62.100 -0.163 0.000 0.911 168 T CB 0.294 69.117 68.868 -0.075 0.000 1.127 168 T HN 0.295 nan 8.240 nan 0.000 0.514 169 L N 1.331 122.365 121.223 -0.315 0.000 2.406 169 L HA 0.762 5.102 4.340 0.001 0.000 0.272 169 L C -1.949 174.734 176.870 -0.313 0.000 0.980 169 L CA -1.413 53.322 54.840 -0.175 0.000 0.831 169 L CB 1.376 43.396 42.059 -0.066 0.000 1.253 169 L HN 0.111 nan 8.230 nan 0.000 0.406 170 F N 2.474 122.449 119.950 0.040 0.000 2.483 170 F HA 0.866 5.393 4.527 0.001 0.000 0.329 170 F C 0.959 176.796 175.800 0.061 0.000 1.064 170 F CA -0.372 57.654 58.000 0.043 0.000 0.986 170 F CB 2.279 41.295 39.000 0.027 0.000 1.218 170 F HN 0.582 nan 8.300 nan 0.000 0.484 171 G N 0.568 109.533 108.800 0.276 0.000 2.591 171 G HA2 0.566 4.526 3.960 0.001 0.000 0.306 171 G HA3 0.566 4.526 3.960 0.001 0.000 0.306 171 G C -2.147 172.861 174.900 0.180 0.000 1.334 171 G CA -0.800 44.414 45.100 0.190 0.000 0.981 171 G HN 0.612 nan 8.290 nan 0.000 0.491 172 V N 1.007 121.004 119.914 0.138 0.000 2.581 172 V HA 0.991 5.111 4.120 0.001 0.000 0.303 172 V C 0.382 176.531 176.094 0.091 0.000 1.041 172 V CA 0.462 62.827 62.300 0.108 0.000 0.907 172 V CB 1.723 33.592 31.823 0.078 0.000 0.994 172 V HN 1.313 nan 8.190 nan 0.000 0.442 173 G N 4.436 113.285 108.800 0.082 0.000 2.682 173 G HA2 0.778 4.738 3.960 0.001 0.000 0.290 173 G HA3 0.778 4.738 3.960 0.001 0.000 0.290 173 G C -1.686 173.251 174.900 0.063 0.000 1.425 173 G CA -0.368 44.774 45.100 0.070 0.000 0.807 173 G HN 0.938 nan 8.290 nan 0.000 0.482 174 E N -1.488 118.748 120.200 0.060 0.000 2.458 174 E HA 0.813 5.164 4.350 0.001 0.000 0.278 174 E C -1.748 174.893 176.600 0.067 0.000 1.004 174 E CA -1.114 55.325 56.400 0.066 0.000 0.823 174 E CB 2.210 31.952 29.700 0.069 0.000 1.396 174 E HN 0.905 nan 8.360 nan 0.000 0.463 175 L N -0.272 120.998 121.223 0.079 0.000 2.639 175 L HA 0.781 5.121 4.340 0.001 0.000 0.264 175 L C -1.295 175.637 176.870 0.104 0.000 0.948 175 L CA 0.623 55.509 54.840 0.076 0.000 0.912 175 L CB 1.942 44.035 42.059 0.056 0.000 1.294 175 L HN 0.960 nan 8.230 nan 0.000 0.412 176 G N 5.457 114.331 108.800 0.124 0.000 1.984 176 G HA2 0.389 4.349 3.960 0.001 0.000 0.313 176 G HA3 0.389 4.349 3.960 0.001 0.000 0.313 176 G C -1.094 173.913 174.900 0.179 0.000 1.632 176 G CA -0.910 44.303 45.100 0.189 0.000 0.963 176 G HN 0.279 nan 8.290 nan 0.000 0.595 177 M N 1.694 121.392 119.600 0.163 0.000 2.260 177 M HA 0.389 4.869 4.480 0.001 0.000 0.348 177 M C 1.380 177.835 176.300 0.258 0.000 1.342 177 M CA 1.065 56.486 55.300 0.201 0.000 1.040 177 M CB 0.082 32.807 32.600 0.210 0.000 1.810 177 M HN 1.976 nan 8.290 nan 0.000 0.453 178 A N 3.256 126.174 122.820 0.164 0.000 3.250 178 A HA -0.226 4.095 4.320 0.001 0.000 0.256 178 A C 1.069 178.534 177.584 -0.199 0.000 1.231 178 A CA 1.091 53.155 52.037 0.045 0.000 1.193 178 A CB -2.443 16.666 19.000 0.180 0.000 1.149 178 A HN 0.913 nan 8.150 nan 0.000 0.930 179 N N 0.735 119.263 118.700 -0.286 0.000 2.550 179 N HA -0.064 4.677 4.740 0.001 0.000 0.186 179 N C 1.148 176.565 175.510 -0.154 0.000 1.110 179 N CA 2.006 54.780 53.050 -0.460 0.000 0.912 179 N CB -1.405 36.917 38.487 -0.275 0.000 0.968 179 N HN 1.072 nan 8.380 nan 0.000 0.448 180 T N -5.037 109.496 114.554 -0.036 0.000 3.085 180 T HA 0.039 4.389 4.350 0.001 0.000 0.263 180 T C 1.534 176.286 174.700 0.087 0.000 1.127 180 T CA 0.910 63.068 62.100 0.097 0.000 1.103 180 T CB -0.571 68.356 68.868 0.098 0.000 0.921 180 T HN 0.073 nan 8.240 nan 0.000 0.510 181 T N 2.877 117.422 114.554 -0.014 0.000 2.735 181 T HA 0.052 4.403 4.350 0.001 0.000 0.256 181 T C -0.444 174.253 174.700 -0.005 0.000 1.042 181 T CA 1.124 63.217 62.100 -0.012 0.000 1.147 181 T CB -0.957 67.883 68.868 -0.046 0.000 0.865 181 T HN 0.405 nan 8.240 nan 0.000 0.421 182 P HA 0.027 nan 4.420 nan 0.000 0.218 182 P C 1.355 178.650 177.300 -0.008 0.000 1.149 182 P CA 1.134 64.220 63.100 -0.023 0.000 0.817 182 P CB -0.135 31.556 31.700 -0.015 0.000 0.785 183 A N 0.958 123.774 122.820 -0.006 0.000 1.883 183 A HA -0.094 4.226 4.320 0.001 0.000 0.217 183 A C 2.535 180.120 177.584 0.002 0.000 1.186 183 A CA 2.344 54.350 52.037 -0.051 0.000 0.624 183 A CB -1.579 17.372 19.000 -0.081 0.000 0.822 183 A HN 0.234 nan 8.150 nan 0.000 0.444 184 A N -0.270 122.667 122.820 0.196 0.000 1.933 184 A HA 0.182 4.503 4.320 0.001 0.000 0.218 184 A C 2.496 180.141 177.584 0.102 0.000 1.175 184 A CA 2.035 54.231 52.037 0.266 0.000 0.628 184 A CB -0.982 18.152 19.000 0.222 0.000 0.814 184 A HN 1.048 nan 8.150 nan 0.000 0.444 185 A N -0.267 122.575 122.820 0.037 0.000 1.877 185 A HA -0.160 4.161 4.320 0.001 0.000 0.216 185 A C 2.278 179.827 177.584 -0.058 0.000 1.186 185 A CA 1.889 53.917 52.037 -0.016 0.000 0.620 185 A CB -0.583 18.398 19.000 -0.032 0.000 0.822 185 A HN 0.527 nan 8.150 nan 0.000 0.443 186 M N -0.688 118.878 119.600 -0.057 0.000 2.117 186 M HA -0.138 4.343 4.480 0.001 0.000 0.262 186 M C 2.144 178.440 176.300 -0.007 0.000 1.065 186 M CA 1.396 56.636 55.300 -0.100 0.000 1.114 186 M CB -0.596 32.028 32.600 0.040 0.000 1.361 186 M HN 0.264 nan 8.290 nan 0.000 0.408 187 V N -0.353 119.587 119.914 0.044 0.000 2.343 187 V HA -0.262 3.858 4.120 0.001 0.000 0.247 187 V C 2.538 178.648 176.094 0.027 0.000 1.051 187 V CA 2.169 64.512 62.300 0.071 0.000 1.036 187 V CB -0.730 31.143 31.823 0.083 0.000 0.654 187 V HN 0.528 nan 8.190 nan 0.000 0.451 188 S N -0.429 115.275 115.700 0.006 0.000 2.356 188 S HA -0.176 4.295 4.470 0.001 0.000 0.223 188 S C 1.981 176.540 174.600 -0.069 0.000 1.032 188 S CA 2.015 60.202 58.200 -0.023 0.000 1.005 188 S CB -0.200 62.990 63.200 -0.016 0.000 0.867 188 S HN 0.326 nan 8.310 nan 0.000 0.449 189 V N 1.049 120.883 119.914 -0.135 0.000 2.261 189 V HA -0.092 4.028 4.120 0.001 0.000 0.246 189 V C 2.196 178.180 176.094 -0.183 0.000 1.047 189 V CA 2.002 64.172 62.300 -0.215 0.000 1.015 189 V CB -0.957 30.636 31.823 -0.383 0.000 0.642 189 V HN 0.483 nan 8.190 nan 0.000 0.446 190 F N 0.587 120.493 119.950 -0.073 0.000 2.171 190 F HA -0.130 4.397 4.527 0.001 0.000 0.300 190 F C 2.575 178.287 175.800 -0.147 0.000 1.090 190 F CA 1.855 59.804 58.000 -0.084 0.000 1.293 190 F CB -1.218 37.734 39.000 -0.080 0.000 1.013 190 F HN 0.084 nan 8.300 nan 0.000 0.486 191 T N -1.550 112.967 114.554 -0.061 0.000 3.035 191 T HA 0.193 4.543 4.350 0.001 0.000 0.259 191 T C 1.740 176.324 174.700 -0.194 0.000 1.078 191 T CA 1.013 62.868 62.100 -0.408 0.000 1.132 191 T CB -0.468 68.067 68.868 -0.555 0.000 0.900 191 T HN 0.451 nan 8.240 nan 0.000 0.480 192 G N 1.558 110.310 108.800 -0.081 0.000 2.136 192 G HA2 -0.240 3.721 3.960 0.001 0.000 0.242 192 G HA3 -0.240 3.721 3.960 0.001 0.000 0.242 192 G C 0.242 175.131 174.900 -0.018 0.000 0.989 192 G CA 0.228 45.309 45.100 -0.031 0.000 0.682 192 G HN 0.532 nan 8.290 nan 0.000 0.522 193 S N -0.353 115.328 115.700 -0.031 0.000 2.646 193 S HA 0.510 4.981 4.470 0.001 0.000 0.276 193 S C 0.096 174.697 174.600 0.001 0.000 1.222 193 S CA -0.226 57.974 58.200 -0.000 0.000 1.014 193 S CB 1.636 64.842 63.200 0.010 0.000 0.991 193 S HN 0.490 nan 8.310 nan 0.000 0.533 194 D N 0.654 121.060 120.400 0.009 0.000 2.372 194 D HA 0.408 5.049 4.640 0.001 0.000 0.243 194 D C 1.058 177.363 176.300 0.009 0.000 1.121 194 D CA 0.117 54.120 54.000 0.005 0.000 0.898 194 D CB 0.852 41.656 40.800 0.006 0.000 1.202 194 D HN 0.436 nan 8.370 nan 0.000 0.428 195 A N 3.678 126.500 122.820 0.003 0.000 1.927 195 A HA -0.233 4.087 4.320 0.001 0.000 0.220 195 A C 2.226 179.814 177.584 0.007 0.000 1.185 195 A CA 2.839 54.880 52.037 0.007 0.000 0.639 195 A CB -1.443 17.555 19.000 -0.003 0.000 0.820 195 A HN 0.702 nan 8.150 nan 0.000 0.451 196 K N -1.302 119.099 120.400 0.001 0.000 2.211 196 K HA -0.056 4.264 4.320 0.001 0.000 0.204 196 K C 1.975 178.575 176.600 0.001 0.000 1.047 196 K CA 2.347 58.632 56.287 -0.003 0.000 0.935 196 K CB -1.601 30.896 32.500 -0.004 0.000 0.728 196 K HN 0.905 nan 8.250 nan 0.000 0.452 197 E N 0.118 120.325 120.200 0.012 0.000 2.358 197 E HA 0.147 4.498 4.350 0.001 0.000 0.195 197 E C 1.869 178.486 176.600 0.029 0.000 1.010 197 E CA 1.348 57.760 56.400 0.021 0.000 0.856 197 E CB -0.265 29.453 29.700 0.031 0.000 0.795 197 E HN 0.992 nan 8.360 nan 0.000 0.504 198 V N -3.326 116.610 119.914 0.036 0.000 3.346 198 V HA 0.460 4.580 4.120 0.001 0.000 0.309 198 V C 0.580 176.686 176.094 0.019 0.000 1.457 198 V CA -0.332 62.007 62.300 0.065 0.000 1.069 198 V CB 0.465 32.380 31.823 0.154 0.000 0.944 198 V HN 0.124 nan 8.190 nan 0.000 0.449 199 V N 2.366 122.271 119.914 -0.016 0.000 2.432 199 V HA 0.822 4.943 4.120 0.001 0.000 0.275 199 V C 1.037 177.069 176.094 -0.103 0.000 1.043 199 V CA 0.720 62.993 62.300 -0.044 0.000 0.925 199 V CB 0.762 32.572 31.823 -0.022 0.000 0.985 199 V HN 0.555 nan 8.190 nan 0.000 0.466 200 G N 2.569 111.269 108.800 -0.168 0.000 2.887 200 G HA2 0.592 4.553 3.960 0.001 0.000 0.277 200 G HA3 0.592 4.553 3.960 0.001 0.000 0.277 200 G C 0.696 175.528 174.900 -0.113 0.000 1.346 200 G CA 0.051 45.048 45.100 -0.171 0.000 1.058 200 G HN 0.781 nan 8.290 nan 0.000 0.535 201 I N -0.556 119.957 120.570 -0.095 0.000 3.291 201 I HA 0.435 4.606 4.170 0.001 0.000 0.279 201 I C 2.095 178.180 176.117 -0.052 0.000 1.294 201 I CA 1.262 62.525 61.300 -0.062 0.000 1.428 201 I CB -1.561 36.411 38.000 -0.046 0.000 1.070 201 I HN 1.793 nan 8.210 nan 0.000 0.478 202 G N 0.578 109.338 108.800 -0.066 0.000 2.634 202 G HA2 0.008 3.968 3.960 0.001 0.000 0.309 202 G HA3 0.008 3.968 3.960 0.001 0.000 0.309 202 G C 0.932 175.827 174.900 -0.009 0.000 1.265 202 G CA 0.815 45.896 45.100 -0.032 0.000 0.998 202 G HN 2.271 nan 8.290 nan 0.000 0.551 203 A N 0.582 123.408 122.820 0.009 0.000 3.004 203 A HA 0.527 4.847 4.320 0.001 0.000 0.286 203 A C 1.000 178.592 177.584 0.013 0.000 1.632 203 A CA 0.887 52.936 52.037 0.020 0.000 1.339 203 A CB -0.933 18.091 19.000 0.040 0.000 1.136 203 A HN 1.495 nan 8.150 nan 0.000 0.577 204 N N -0.541 118.161 118.700 0.003 0.000 2.738 204 N HA -0.158 4.582 4.740 0.001 0.000 0.249 204 N C -0.441 175.064 175.510 -0.009 0.000 1.047 204 N CA 0.717 53.766 53.050 -0.001 0.000 0.707 204 N CB -1.202 37.289 38.487 0.007 0.000 0.937 204 N HN 0.631 nan 8.380 nan 0.000 0.545 205 L N 1.088 122.299 121.223 -0.020 0.000 2.367 205 L HA 0.361 4.702 4.340 0.001 0.000 0.275 205 L C -1.625 175.226 176.870 -0.031 0.000 1.129 205 L CA -0.997 53.824 54.840 -0.032 0.000 0.839 205 L CB 0.244 42.276 42.059 -0.045 0.000 1.133 205 L HN -0.012 nan 8.230 nan 0.000 0.453 206 P HA 0.115 nan 4.420 nan 0.000 0.264 206 P C -2.110 175.172 177.300 -0.030 0.000 1.183 206 P CA -0.334 62.750 63.100 -0.027 0.000 0.763 206 P CB 0.067 31.750 31.700 -0.027 0.000 0.807 207 P HA -0.229 nan 4.420 nan 0.000 0.218 207 P C 1.710 178.994 177.300 -0.027 0.000 1.148 207 P CA 2.041 65.125 63.100 -0.026 0.000 0.822 207 P CB -0.351 31.337 31.700 -0.021 0.000 0.784 208 S N -0.769 114.916 115.700 -0.026 0.000 2.368 208 S HA -0.072 4.398 4.470 0.001 0.000 0.225 208 S C 2.227 176.807 174.600 -0.033 0.000 1.030 208 S CA 1.697 59.882 58.200 -0.026 0.000 0.999 208 S CB -1.180 62.005 63.200 -0.024 0.000 0.844 208 S HN 0.474 nan 8.310 nan 0.000 0.459 209 R N 0.757 121.234 120.500 -0.039 0.000 2.328 209 R HA 0.562 4.902 4.340 0.001 0.000 0.200 209 R C 2.280 178.550 176.300 -0.050 0.000 0.983 209 R CA 0.894 56.964 56.100 -0.049 0.000 1.062 209 R CB -2.127 28.137 30.300 -0.061 0.000 0.956 209 R HN 0.819 nan 8.270 nan 0.000 0.479 210 I N 0.149 120.694 120.570 -0.042 0.000 2.252 210 I HA -0.164 4.007 4.170 0.001 0.000 0.245 210 I C 2.049 178.143 176.117 -0.038 0.000 1.102 210 I CA 2.154 63.429 61.300 -0.042 0.000 1.385 210 I CB -0.682 37.296 38.000 -0.037 0.000 1.064 210 I HN 0.403 nan 8.210 nan 0.000 0.414 211 D N 0.305 120.685 120.400 -0.034 0.000 2.123 211 D HA -0.219 4.421 4.640 0.001 0.000 0.196 211 D C 2.062 178.342 176.300 -0.034 0.000 0.992 211 D CA 1.958 55.940 54.000 -0.030 0.000 0.833 211 D CB -0.549 40.236 40.800 -0.027 0.000 0.954 211 D HN 0.740 nan 8.370 nan 0.000 0.455 212 N N 0.781 119.456 118.700 -0.041 0.000 2.120 212 N HA -0.163 4.577 4.740 0.001 0.000 0.188 212 N C 1.526 177.007 175.510 -0.049 0.000 1.024 212 N CA 1.258 54.280 53.050 -0.047 0.000 0.852 212 N CB 0.020 38.472 38.487 -0.058 0.000 1.003 212 N HN 0.037 nan 8.380 nan 0.000 0.424 213 K N -0.217 120.152 120.400 -0.053 0.000 2.063 213 K HA -0.080 4.240 4.320 0.001 0.000 0.208 213 K C 1.680 178.258 176.600 -0.036 0.000 1.048 213 K CA 1.252 57.508 56.287 -0.051 0.000 0.928 213 K CB -0.104 32.364 32.500 -0.053 0.000 0.713 213 K HN 0.044 nan 8.250 nan 0.000 0.442 214 V N 1.466 121.361 119.914 -0.031 0.000 2.343 214 V HA -0.260 3.861 4.120 0.001 0.000 0.247 214 V C 2.460 178.540 176.094 -0.023 0.000 1.051 214 V CA 2.512 64.798 62.300 -0.023 0.000 1.036 214 V CB -1.058 30.753 31.823 -0.021 0.000 0.654 214 V HN 0.657 nan 8.190 nan 0.000 0.451 215 D N -0.543 119.842 120.400 -0.026 0.000 2.117 215 D HA -0.155 4.486 4.640 0.001 0.000 0.197 215 D C 2.142 178.426 176.300 -0.026 0.000 0.987 215 D CA 1.697 55.682 54.000 -0.024 0.000 0.829 215 D CB -0.452 40.333 40.800 -0.026 0.000 0.961 215 D HN 0.270 nan 8.370 nan 0.000 0.460 216 V N 0.569 120.465 119.914 -0.030 0.000 2.343 216 V HA -0.203 3.917 4.120 0.001 0.000 0.247 216 V C 2.978 179.056 176.094 -0.025 0.000 1.051 216 V CA 1.565 63.847 62.300 -0.030 0.000 1.036 216 V CB -0.193 31.607 31.823 -0.038 0.000 0.654 216 V HN 0.518 nan 8.190 nan 0.000 0.451 217 V N -0.119 119.781 119.914 -0.023 0.000 2.295 217 V HA -0.279 3.841 4.120 0.001 0.000 0.246 217 V C 2.579 178.659 176.094 -0.023 0.000 1.049 217 V CA 2.180 64.468 62.300 -0.019 0.000 1.024 217 V CB -0.804 31.013 31.823 -0.010 0.000 0.648 217 V HN 0.470 nan 8.190 nan 0.000 0.447 218 R N -0.329 120.158 120.500 -0.021 0.000 2.081 218 R HA -0.140 4.200 4.340 0.001 0.000 0.235 218 R C 2.557 178.843 176.300 -0.023 0.000 1.131 218 R CA 1.570 57.657 56.100 -0.022 0.000 0.960 218 R CB -0.362 29.926 30.300 -0.019 0.000 0.856 218 R HN 0.462 nan 8.270 nan 0.000 0.436 219 R N 0.269 120.756 120.500 -0.022 0.000 2.083 219 R HA -0.111 4.230 4.340 0.001 0.000 0.237 219 R C 2.383 178.669 176.300 -0.023 0.000 1.137 219 R CA 1.512 57.599 56.100 -0.021 0.000 0.951 219 R CB -0.441 29.847 30.300 -0.020 0.000 0.851 219 R HN 0.226 nan 8.270 nan 0.000 0.434 220 A N 1.093 123.898 122.820 -0.025 0.000 1.908 220 A HA -0.179 4.141 4.320 0.001 0.000 0.218 220 A C 2.155 179.717 177.584 -0.035 0.000 1.181 220 A CA 1.448 53.468 52.037 -0.028 0.000 0.627 220 A CB -0.540 18.443 19.000 -0.028 0.000 0.818 220 A HN 0.216 nan 8.150 nan 0.000 0.445 221 I N -0.568 119.978 120.570 -0.039 0.000 2.233 221 I HA -0.219 3.952 4.170 0.001 0.000 0.243 221 I C 2.986 179.079 176.117 -0.040 0.000 1.093 221 I CA 0.945 62.216 61.300 -0.048 0.000 1.380 221 I CB -0.403 37.566 38.000 -0.052 0.000 1.067 221 I HN 0.354 nan 8.210 nan 0.000 0.413 222 A N 1.025 123.826 122.820 -0.031 0.000 1.877 222 A HA -0.186 4.135 4.320 0.001 0.000 0.216 222 A C 2.161 179.730 177.584 -0.024 0.000 1.186 222 A CA 1.690 53.712 52.037 -0.026 0.000 0.620 222 A CB -0.698 18.289 19.000 -0.021 0.000 0.822 222 A HN 0.283 nan 8.150 nan 0.000 0.443 223 I N 0.745 121.301 120.570 -0.023 0.000 2.202 223 I HA -0.199 3.972 4.170 0.001 0.000 0.242 223 I C 2.017 178.121 176.117 -0.022 0.000 1.091 223 I CA 1.324 62.612 61.300 -0.020 0.000 1.368 223 I CB -0.471 37.519 38.000 -0.017 0.000 1.058 223 I HN 0.316 nan 8.210 nan 0.000 0.410 224 N N 0.178 118.862 118.700 -0.027 0.000 2.376 224 N HA -0.071 4.669 4.740 0.001 0.000 0.177 224 N C 0.026 175.515 175.510 -0.034 0.000 1.024 224 N CA 0.334 53.366 53.050 -0.030 0.000 0.893 224 N CB 0.033 38.498 38.487 -0.036 0.000 0.980 224 N HN 0.278 nan 8.380 nan 0.000 0.439 225 Q N 0.164 119.941 119.800 -0.039 0.000 2.453 225 Q HA -0.121 4.220 4.340 0.001 0.000 0.330 225 Q C -2.359 173.611 176.000 -0.050 0.000 1.417 225 Q CA 0.435 56.214 55.803 -0.040 0.000 0.902 225 Q CB -1.672 27.049 28.738 -0.029 0.000 1.154 225 Q HN 0.443 nan 8.270 nan 0.000 0.395 226 P HA 0.043 nan 4.420 nan 0.000 0.271 226 P C 0.051 177.296 177.300 -0.091 0.000 1.216 226 P CA -0.126 62.920 63.100 -0.090 0.000 0.776 226 P CB 0.613 32.231 31.700 -0.136 0.000 0.881 227 N N 4.007 122.666 118.700 -0.069 0.000 2.406 227 N HA 0.159 4.900 4.740 0.001 0.000 0.251 227 N C -1.748 173.729 175.510 -0.056 0.000 1.069 227 N CA -2.466 50.556 53.050 -0.047 0.000 0.947 227 N CB 0.349 38.826 38.487 -0.016 0.000 1.111 227 N HN 0.125 nan 8.380 nan 0.000 0.497 228 P HA -0.147 nan 4.420 nan 0.000 0.218 228 P C 0.994 178.362 177.300 0.113 0.000 1.146 228 P CA 1.572 64.650 63.100 -0.036 0.000 0.813 228 P CB 0.249 31.940 31.700 -0.014 0.000 0.778 229 R N -0.320 120.224 120.500 0.075 0.000 2.299 229 R HA 0.016 4.356 4.340 0.001 0.000 0.197 229 R C 0.764 177.121 176.300 0.095 0.000 0.971 229 R CA 0.985 57.138 56.100 0.088 0.000 1.030 229 R CB -1.201 29.130 30.300 0.052 0.000 0.932 229 R HN 0.131 nan 8.270 nan 0.000 0.477 230 D N -0.965 119.492 120.400 0.096 0.000 2.446 230 D HA 0.310 4.951 4.640 0.001 0.000 0.251 230 D C 1.245 177.631 176.300 0.143 0.000 1.137 230 D CA -0.052 54.001 54.000 0.089 0.000 0.890 230 D CB 0.970 41.797 40.800 0.046 0.000 1.071 230 D HN 0.072 nan 8.370 nan 0.000 0.528 231 G N 3.060 111.981 108.800 0.202 0.000 2.442 231 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 231 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 231 G C 1.578 176.594 174.900 0.193 0.000 1.141 231 G CA 0.510 45.789 45.100 0.297 0.000 0.763 231 G HN 0.605 nan 8.290 nan 0.000 0.554 232 I N 0.538 121.172 120.570 0.107 0.000 2.353 232 I HA -0.089 4.082 4.170 0.001 0.000 0.248 232 I C 2.359 178.510 176.117 0.056 0.000 1.119 232 I CA 1.327 62.671 61.300 0.073 0.000 1.417 232 I CB -0.192 37.837 38.000 0.048 0.000 1.078 232 I HN 0.141 nan 8.210 nan 0.000 0.421 233 D N 0.811 121.237 120.400 0.044 0.000 2.097 233 D HA -0.150 4.490 4.640 0.001 0.000 0.195 233 D C 2.173 178.467 176.300 -0.010 0.000 0.989 233 D CA 1.215 55.223 54.000 0.014 0.000 0.827 233 D CB 0.170 40.972 40.800 0.004 0.000 0.966 233 D HN 0.044 nan 8.370 nan 0.000 0.456 234 V N 0.475 120.373 119.914 -0.026 0.000 2.295 234 V HA -0.217 3.904 4.120 0.001 0.000 0.246 234 V C 2.658 178.729 176.094 -0.039 0.000 1.049 234 V CA 1.287 63.519 62.300 -0.112 0.000 1.024 234 V CB -0.578 31.043 31.823 -0.337 0.000 0.648 234 V HN 0.313 nan 8.190 nan 0.000 0.447 235 L N 0.868 122.118 121.223 0.046 0.000 2.012 235 L HA -0.201 4.140 4.340 0.001 0.000 0.210 235 L C 2.780 179.669 176.870 0.032 0.000 1.073 235 L CA 2.125 57.001 54.840 0.061 0.000 0.748 235 L CB -0.701 41.413 42.059 0.092 0.000 0.891 235 L HN 0.578 nan 8.230 nan 0.000 0.431 236 S N -0.880 114.838 115.700 0.031 0.000 2.402 236 S HA -0.171 4.300 4.470 0.001 0.000 0.229 236 S C 1.895 176.494 174.600 -0.003 0.000 1.021 236 S CA 0.855 59.071 58.200 0.026 0.000 0.974 236 S CB -0.159 63.062 63.200 0.034 0.000 0.800 236 S HN 0.372 nan 8.310 nan 0.000 0.484 237 K N 0.427 120.817 120.400 -0.016 0.000 2.029 237 K HA 0.184 4.505 4.320 0.001 0.000 0.205 237 K C 0.980 177.557 176.600 -0.039 0.000 1.042 237 K CA 1.245 57.514 56.287 -0.030 0.000 0.949 237 K CB 0.064 32.540 32.500 -0.039 0.000 0.740 237 K HN 0.267 nan 8.250 nan 0.000 0.442 238 V N 0.327 120.213 119.914 -0.047 0.000 3.070 238 V HA 0.217 4.338 4.120 0.001 0.000 0.345 238 V C 0.567 176.645 176.094 -0.026 0.000 1.403 238 V CA -0.258 62.016 62.300 -0.044 0.000 1.155 238 V CB 0.470 32.255 31.823 -0.063 0.000 1.140 238 V HN 0.322 nan 8.190 nan 0.000 0.505 239 G N 0.087 108.879 108.800 -0.014 0.000 2.773 239 G HA2 0.761 4.722 3.960 0.001 0.000 0.186 239 G HA3 0.761 4.722 3.960 0.001 0.000 0.186 239 G C -0.046 174.869 174.900 0.024 0.000 1.411 239 G CA -0.112 44.998 45.100 0.018 0.000 1.054 239 G HN 0.662 nan 8.290 nan 0.000 0.579 240 G N -2.605 106.214 108.800 0.032 0.000 2.623 240 G HA2 0.443 4.404 3.960 0.001 0.000 0.290 240 G HA3 0.443 4.404 3.960 0.001 0.000 0.290 240 G C 0.096 174.981 174.900 -0.025 0.000 1.437 240 G CA -0.637 44.423 45.100 -0.066 0.000 0.798 240 G HN 0.311 nan 8.290 nan 0.000 0.488 241 F N 0.294 120.199 119.950 -0.076 0.000 2.134 241 F HA -0.105 4.422 4.527 0.001 0.000 0.299 241 F C 2.764 178.546 175.800 -0.030 0.000 1.097 241 F CA 1.433 59.395 58.000 -0.063 0.000 1.264 241 F CB 0.182 39.120 39.000 -0.103 0.000 1.001 241 F HN 0.540 nan 8.300 nan 0.000 0.479 242 D N 0.674 121.174 120.400 0.167 0.000 2.097 242 D HA -0.177 4.464 4.640 0.001 0.000 0.195 242 D C 1.925 178.292 176.300 0.111 0.000 0.989 242 D CA 1.083 55.161 54.000 0.130 0.000 0.827 242 D CB -0.986 39.906 40.800 0.153 0.000 0.966 242 D HN 0.122 nan 8.370 nan 0.000 0.456 243 L N 0.526 121.822 121.223 0.122 0.000 2.046 243 L HA -0.088 4.253 4.340 0.001 0.000 0.208 243 L C 2.707 179.620 176.870 0.072 0.000 1.077 243 L CA 0.787 55.677 54.840 0.083 0.000 0.747 243 L CB -0.765 41.343 42.059 0.082 0.000 0.896 243 L HN -0.000 nan 8.230 nan 0.000 0.432 244 V N -0.375 119.595 119.914 0.093 0.000 2.295 244 V HA -0.217 3.904 4.120 0.001 0.000 0.246 244 V C 2.576 178.702 176.094 0.053 0.000 1.049 244 V CA 1.813 64.162 62.300 0.082 0.000 1.024 244 V CB -1.407 30.488 31.823 0.119 0.000 0.648 244 V HN 0.565 nan 8.190 nan 0.000 0.447 245 G N -0.595 108.239 108.800 0.057 0.000 2.440 245 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 245 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 245 G C 1.622 176.532 174.900 0.016 0.000 1.154 245 G CA 1.286 46.401 45.100 0.025 0.000 0.767 245 G HN 0.435 nan 8.290 nan 0.000 0.552 246 M N 0.346 119.963 119.600 0.027 0.000 2.117 246 M HA -0.072 4.408 4.480 0.001 0.000 0.262 246 M C 2.791 179.092 176.300 0.001 0.000 1.065 246 M CA 1.730 57.041 55.300 0.018 0.000 1.114 246 M CB -0.623 31.991 32.600 0.023 0.000 1.361 246 M HN 0.151 nan 8.290 nan 0.000 0.408 247 T N 0.284 114.841 114.554 0.005 0.000 2.746 247 T HA -0.110 4.240 4.350 0.001 0.000 0.267 247 T C 1.816 176.502 174.700 -0.024 0.000 1.039 247 T CA 1.610 63.705 62.100 -0.008 0.000 1.142 247 T CB -0.783 68.089 68.868 0.006 0.000 0.866 247 T HN 0.650 nan 8.240 nan 0.000 0.444 248 G N 0.897 109.686 108.800 -0.019 0.000 2.432 248 G HA2 -0.155 3.805 3.960 0.001 0.000 0.219 248 G HA3 -0.155 3.805 3.960 0.001 0.000 0.219 248 G C 1.672 176.530 174.900 -0.069 0.000 1.135 248 G CA 0.762 45.840 45.100 -0.037 0.000 0.767 248 G HN 0.447 nan 8.290 nan 0.000 0.550 249 V N 0.890 120.763 119.914 -0.069 0.000 2.358 249 V HA -0.172 3.948 4.120 0.001 0.000 0.246 249 V C 2.863 178.855 176.094 -0.170 0.000 1.047 249 V CA 1.960 64.182 62.300 -0.129 0.000 1.035 249 V CB -0.375 31.401 31.823 -0.077 0.000 0.658 249 V HN 0.373 nan 8.190 nan 0.000 0.452 250 M N -0.689 118.853 119.600 -0.096 0.000 2.117 250 M HA -0.153 4.328 4.480 0.001 0.000 0.262 250 M C 2.144 178.381 176.300 -0.106 0.000 1.065 250 M CA 1.943 57.195 55.300 -0.080 0.000 1.114 250 M CB -0.437 32.142 32.600 -0.035 0.000 1.361 250 M HN 0.256 nan 8.290 nan 0.000 0.408 251 L N -0.820 120.344 121.223 -0.098 0.000 2.093 251 L HA -0.077 4.263 4.340 0.001 0.000 0.208 251 L C 2.682 179.462 176.870 -0.150 0.000 1.085 251 L CA 1.181 55.959 54.840 -0.103 0.000 0.755 251 L CB -1.262 40.755 42.059 -0.071 0.000 0.904 251 L HN 0.407 nan 8.230 nan 0.000 0.435 252 G N -0.213 108.483 108.800 -0.173 0.000 2.421 252 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 252 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 252 G C 1.780 176.507 174.900 -0.289 0.000 1.171 252 G CA 0.802 45.775 45.100 -0.211 0.000 0.775 252 G HN 0.446 nan 8.290 nan 0.000 0.543 253 A N 1.098 123.691 122.820 -0.378 0.000 1.930 253 A HA 0.332 4.653 4.320 0.001 0.000 0.217 253 A C 2.805 180.176 177.584 -0.355 0.000 1.175 253 A CA 2.103 53.911 52.037 -0.383 0.000 0.627 253 A CB -0.740 18.032 19.000 -0.381 0.000 0.815 253 A HN 0.747 nan 8.150 nan 0.000 0.443 254 A N 0.046 122.628 122.820 -0.396 0.000 1.902 254 A HA -0.172 4.148 4.320 0.001 0.000 0.217 254 A C 2.179 179.387 177.584 -0.627 0.000 1.181 254 A CA 2.175 53.776 52.037 -0.727 0.000 0.623 254 A CB -0.448 18.341 19.000 -0.351 0.000 0.818 254 A HN 0.468 nan 8.150 nan 0.000 0.443 255 R N -0.393 119.909 120.500 -0.330 0.000 2.096 255 R HA -0.088 4.252 4.340 0.001 0.000 0.235 255 R C 1.766 177.947 176.300 -0.198 0.000 1.127 255 R CA 2.023 57.993 56.100 -0.216 0.000 0.968 255 R CB -1.511 28.703 30.300 -0.143 0.000 0.861 255 R HN 0.450 nan 8.270 nan 0.000 0.440 256 c N 0.149 118.624 118.600 -0.209 0.000 2.539 256 c HA 0.320 4.891 4.570 0.001 0.000 0.271 256 c C 1.232 175.249 174.090 -0.120 0.000 1.412 256 c CA 0.723 56.976 56.329 -0.126 0.000 1.729 256 c CB -1.488 40.972 42.510 -0.082 0.000 1.739 256 c HN 0.786 nan 8.230 nan 0.000 0.570 257 G N 1.000 109.632 108.800 -0.280 0.000 2.221 257 G HA2 -0.240 3.720 3.960 0.001 0.000 0.265 257 G HA3 -0.240 3.720 3.960 0.001 0.000 0.265 257 G C -0.186 174.726 174.900 0.020 0.000 1.041 257 G CA 0.372 45.347 45.100 -0.208 0.000 0.807 257 G HN 0.546 nan 8.290 nan 0.000 0.502 258 L N 0.375 121.582 121.223 -0.027 0.000 2.319 258 L HA 0.633 4.974 4.340 0.001 0.000 0.267 258 L C -1.833 175.202 176.870 0.275 0.000 1.011 258 L CA -2.688 52.261 54.840 0.183 0.000 0.818 258 L CB 2.421 44.640 42.059 0.266 0.000 1.316 258 L HN -0.074 nan 8.230 nan 0.000 0.432 259 P HA 0.198 nan 4.420 nan 0.000 0.278 259 P C -1.255 176.213 177.300 0.280 0.000 1.238 259 P CA -0.250 63.010 63.100 0.266 0.000 0.794 259 P CB 1.723 33.532 31.700 0.180 0.000 0.955 260 V N 3.614 123.665 119.914 0.228 0.000 2.531 260 V HA 0.323 4.443 4.120 0.001 0.000 0.301 260 V C 0.336 176.533 176.094 0.171 0.000 1.034 260 V CA -0.782 61.645 62.300 0.212 0.000 0.865 260 V CB 1.807 33.710 31.823 0.134 0.000 0.995 260 V HN 0.412 nan 8.190 nan 0.000 0.424 261 L N 5.117 126.445 121.223 0.174 0.000 2.276 261 L HA 0.482 4.823 4.340 0.001 0.000 0.286 261 L C -0.039 176.919 176.870 0.147 0.000 1.061 261 L CA -0.189 54.747 54.840 0.160 0.000 0.807 261 L CB 1.163 43.319 42.059 0.161 0.000 1.177 261 L HN 0.479 nan 8.230 nan 0.000 0.429 262 L N 2.299 123.606 121.223 0.140 0.000 2.475 262 L HA 0.204 4.545 4.340 0.001 0.000 0.253 262 L C 0.312 177.282 176.870 0.167 0.000 1.198 262 L CA 0.048 54.971 54.840 0.137 0.000 0.814 262 L CB 0.762 42.910 42.059 0.149 0.000 1.134 262 L HN 0.648 nan 8.230 nan 0.000 0.478 263 D N -0.687 119.796 120.400 0.138 0.000 3.435 263 D HA 0.316 4.957 4.640 0.001 0.000 0.209 263 D C 0.291 176.660 176.300 0.115 0.000 1.157 263 D CA 0.398 54.511 54.000 0.188 0.000 1.322 263 D CB 0.253 41.127 40.800 0.124 0.000 0.924 263 D HN 0.507 nan 8.370 nan 0.000 0.180 264 G N -1.086 107.684 108.800 -0.049 0.000 2.890 264 G HA2 0.208 4.169 3.960 0.001 0.000 0.189 264 G HA3 0.208 4.169 3.960 0.001 0.000 0.189 264 G C 0.507 174.759 174.900 -1.079 0.000 1.342 264 G CA -0.285 44.547 45.100 -0.446 0.000 1.026 264 G HN 0.369 nan 8.290 nan 0.000 0.579 265 F N -0.104 119.281 119.950 -0.941 0.000 2.115 265 F HA -0.168 4.360 4.527 0.001 0.000 0.300 265 F C 2.466 178.030 175.800 -0.393 0.000 1.092 265 F CA 1.279 58.845 58.000 -0.723 0.000 1.245 265 F CB 0.163 39.014 39.000 -0.248 0.000 0.995 265 F HN 0.005 nan 8.300 nan 0.000 0.481 266 L N 0.136 121.208 121.223 -0.251 0.000 2.046 266 L HA -0.209 4.132 4.340 0.001 0.000 0.208 266 L C 2.810 179.551 176.870 -0.215 0.000 1.077 266 L CA 2.094 56.809 54.840 -0.207 0.000 0.747 266 L CB -2.203 39.824 42.059 -0.055 0.000 0.896 266 L HN 0.375 nan 8.230 nan 0.000 0.432 267 S N -1.169 114.405 115.700 -0.211 0.000 2.402 267 S HA -0.196 4.275 4.470 0.001 0.000 0.229 267 S C 2.118 176.700 174.600 -0.030 0.000 1.021 267 S CA 0.713 58.855 58.200 -0.096 0.000 0.974 267 S CB -0.818 62.358 63.200 -0.040 0.000 0.800 267 S HN 0.493 nan 8.310 nan 0.000 0.484 268 Y N 2.750 122.943 120.300 -0.178 0.000 2.181 268 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 268 Y C 3.367 179.126 175.900 -0.235 0.000 1.146 268 Y CA 0.811 58.784 58.100 -0.213 0.000 1.164 268 Y CB -0.511 37.798 38.460 -0.252 0.000 0.982 268 Y HN 0.553 nan 8.280 nan 0.000 0.515 269 S N 0.443 116.042 115.700 -0.169 0.000 2.383 269 S HA -0.191 4.279 4.470 0.001 0.000 0.227 269 S C 2.133 176.705 174.600 -0.047 0.000 1.026 269 S CA 0.755 58.878 58.200 -0.129 0.000 0.981 269 S CB -0.685 62.391 63.200 -0.206 0.000 0.818 269 S HN 0.376 nan 8.310 nan 0.000 0.472 270 A N 1.967 124.757 122.820 -0.051 0.000 1.930 270 A HA 0.386 4.707 4.320 0.001 0.000 0.217 270 A C 2.499 180.048 177.584 -0.057 0.000 1.175 270 A CA 1.557 53.579 52.037 -0.025 0.000 0.627 270 A CB -1.354 17.639 19.000 -0.012 0.000 0.815 270 A HN 0.862 nan 8.150 nan 0.000 0.443 271 A N -0.333 122.453 122.820 -0.056 0.000 1.969 271 A HA 0.051 4.371 4.320 0.001 0.000 0.218 271 A C 2.118 179.605 177.584 -0.162 0.000 1.169 271 A CA 1.256 53.250 52.037 -0.072 0.000 0.635 271 A CB -0.501 18.482 19.000 -0.029 0.000 0.810 271 A HN 0.462 nan 8.150 nan 0.000 0.445 272 L N -0.834 120.251 121.223 -0.228 0.000 2.046 272 L HA -0.192 4.149 4.340 0.001 0.000 0.208 272 L C 3.108 179.515 176.870 -0.773 0.000 1.077 272 L CA 1.074 55.642 54.840 -0.453 0.000 0.747 272 L CB -0.528 41.262 42.059 -0.449 0.000 0.896 272 L HN 0.442 nan 8.230 nan 0.000 0.432 273 A N 0.009 122.459 122.820 -0.617 0.000 1.877 273 A HA -0.163 4.157 4.320 0.001 0.000 0.216 273 A C 2.541 179.993 177.584 -0.219 0.000 1.186 273 A CA 1.688 53.473 52.037 -0.419 0.000 0.620 273 A CB -0.776 18.235 19.000 0.019 0.000 0.822 273 A HN 0.389 nan 8.150 nan 0.000 0.443 274 A N -0.961 121.770 122.820 -0.148 0.000 1.908 274 A HA -0.219 4.101 4.320 0.001 0.000 0.218 274 A C 2.276 179.801 177.584 -0.097 0.000 1.181 274 A CA 1.834 53.818 52.037 -0.089 0.000 0.627 274 A CB -1.319 17.643 19.000 -0.062 0.000 0.818 274 A HN 0.616 nan 8.150 nan 0.000 0.445 275 C N -1.374 117.843 119.300 -0.138 0.000 2.446 275 C HA -0.008 4.453 4.460 0.001 0.000 0.279 275 C C 2.773 177.693 174.990 -0.116 0.000 1.366 275 C CA 1.259 60.210 59.018 -0.112 0.000 1.763 275 C CB -0.905 26.763 27.740 -0.121 0.000 1.929 275 C HN 0.771 nan 8.230 nan 0.000 0.509 276 Q N 1.098 120.789 119.800 -0.182 0.000 2.123 276 Q HA 0.031 4.372 4.340 0.001 0.000 0.199 276 Q C 1.838 177.816 176.000 -0.036 0.000 0.966 276 Q CA 1.658 57.391 55.803 -0.117 0.000 0.845 276 Q CB -0.335 28.302 28.738 -0.168 0.000 0.907 276 Q HN 0.655 nan 8.270 nan 0.000 0.439 277 I N -0.210 120.338 120.570 -0.037 0.000 2.286 277 I HA -0.022 4.149 4.170 0.001 0.000 0.245 277 I C 0.386 176.498 176.117 -0.010 0.000 1.104 277 I CA 0.818 62.114 61.300 -0.006 0.000 1.397 277 I CB 0.037 38.035 38.000 -0.004 0.000 1.072 277 I HN 0.167 nan 8.210 nan 0.000 0.417 278 A N -0.003 122.805 122.820 -0.020 0.000 2.611 278 A HA 0.476 4.797 4.320 0.001 0.000 0.282 278 A C -2.182 175.397 177.584 -0.007 0.000 1.114 278 A CA -0.876 51.156 52.037 -0.009 0.000 0.800 278 A CB 0.425 19.420 19.000 -0.008 0.000 1.325 278 A HN -0.107 nan 8.150 nan 0.000 0.411 279 P HA -0.148 nan 4.420 nan 0.000 0.219 279 P C 1.623 178.933 177.300 0.016 0.000 1.146 279 P CA 1.829 64.926 63.100 -0.005 0.000 0.808 279 P CB 0.332 32.029 31.700 -0.006 0.000 0.779 280 A N -0.830 122.010 122.820 0.034 0.000 2.178 280 A HA -0.098 4.223 4.320 0.001 0.000 0.218 280 A C 2.074 179.748 177.584 0.150 0.000 1.157 280 A CA 1.137 53.220 52.037 0.076 0.000 0.689 280 A CB -1.413 17.632 19.000 0.075 0.000 0.787 280 A HN 0.070 nan 8.150 nan 0.000 0.465 281 V N -0.452 119.526 119.914 0.105 0.000 2.591 281 V HA -0.161 3.960 4.120 0.001 0.000 0.249 281 V C 2.512 178.706 176.094 0.167 0.000 1.053 281 V CA 1.825 64.217 62.300 0.152 0.000 1.068 281 V CB -0.724 31.127 31.823 0.047 0.000 0.689 281 V HN 0.619 nan 8.190 nan 0.000 0.462 282 R N 1.535 122.073 120.500 0.063 0.000 2.113 282 R HA -0.180 4.161 4.340 0.001 0.000 0.244 282 R C -0.247 176.039 176.300 -0.024 0.000 1.142 282 R CA 2.372 58.478 56.100 0.009 0.000 0.953 282 R CB -1.901 28.385 30.300 -0.024 0.000 0.860 282 R HN 0.381 nan 8.270 nan 0.000 0.438 283 P HA -0.115 nan 4.420 nan 0.000 0.221 283 P C 0.290 177.368 177.300 -0.372 0.000 1.145 283 P CA 1.236 64.174 63.100 -0.268 0.000 0.795 283 P CB -0.078 31.381 31.700 -0.401 0.000 0.775 284 Y N -2.253 118.049 120.300 0.002 0.000 2.500 284 Y HA 0.122 4.672 4.550 0.001 0.000 0.270 284 Y C 0.941 176.857 175.900 0.027 0.000 1.134 284 Y CA -0.425 57.685 58.100 0.017 0.000 1.293 284 Y CB -0.347 38.120 38.460 0.012 0.000 1.063 284 Y HN -0.149 nan 8.280 nan 0.000 0.534 285 L N 1.156 122.447 121.223 0.112 0.000 2.380 285 L HA 0.230 4.571 4.340 0.001 0.000 0.273 285 L C -0.290 176.616 176.870 0.060 0.000 1.138 285 L CA -0.354 54.534 54.840 0.080 0.000 0.832 285 L CB 0.429 42.510 42.059 0.038 0.000 1.124 285 L HN 0.025 nan 8.230 nan 0.000 0.454 286 I N 5.342 125.963 120.570 0.086 0.000 2.478 286 I HA 0.345 4.515 4.170 0.001 0.000 0.287 286 I C -2.248 173.921 176.117 0.087 0.000 1.042 286 I CA -1.795 59.567 61.300 0.103 0.000 1.067 286 I CB 2.293 40.395 38.000 0.171 0.000 1.233 286 I HN 0.446 nan 8.210 nan 0.000 0.431 287 P HA 0.161 nan 4.420 nan 0.000 0.274 287 P C -0.108 177.229 177.300 0.062 0.000 1.237 287 P CA -0.145 62.924 63.100 -0.052 0.000 0.793 287 P CB 1.807 33.363 31.700 -0.239 0.000 0.977 288 S N 0.859 116.649 115.700 0.150 0.000 3.036 288 S HA 0.140 4.610 4.470 0.001 0.000 0.194 288 S C 0.850 175.643 174.600 0.322 0.000 0.797 288 S CA -0.081 58.293 58.200 0.291 0.000 0.822 288 S CB -0.641 62.754 63.200 0.326 0.000 0.810 288 S HN 0.758 nan 8.310 nan 0.000 0.629 289 H N -0.178 118.990 119.070 0.163 0.000 2.812 289 H HA 0.637 5.194 4.556 0.001 0.000 0.355 289 H C -1.894 173.537 175.328 0.172 0.000 1.207 289 H CA -1.398 54.755 56.048 0.176 0.000 1.217 289 H CB 0.762 30.625 29.762 0.167 0.000 1.874 289 H HN 0.359 nan 8.280 nan 0.000 0.581 290 F N 1.841 121.713 119.950 -0.129 0.000 2.313 290 F HA 0.253 4.781 4.527 0.001 0.000 0.369 290 F C 0.666 176.399 175.800 -0.112 0.000 1.109 290 F CA -0.423 57.453 58.000 -0.207 0.000 1.132 290 F CB 0.785 39.521 39.000 -0.440 0.000 1.291 290 F HN 0.608 nan 8.300 nan 0.000 0.496 291 S N 3.879 119.629 115.700 0.083 0.000 2.558 291 S HA 0.291 4.761 4.470 0.001 0.000 0.288 291 S C 1.218 175.979 174.600 0.269 0.000 1.318 291 S CA 0.120 58.410 58.200 0.150 0.000 1.056 291 S CB 0.766 63.986 63.200 0.033 0.000 0.853 291 S HN 0.835 nan 8.310 nan 0.000 0.505 292 A N 3.206 126.131 122.820 0.175 0.000 2.235 292 A HA 0.197 4.518 4.320 0.001 0.000 0.208 292 A C 0.697 178.300 177.584 0.031 0.000 1.172 292 A CA 0.160 52.260 52.037 0.105 0.000 0.786 292 A CB -0.404 18.640 19.000 0.074 0.000 0.804 292 A HN 0.864 nan 8.150 nan 0.000 0.479 293 E N 0.440 120.630 120.200 -0.016 0.000 2.373 293 E HA 0.144 4.495 4.350 0.001 0.000 0.267 293 E C 1.128 177.619 176.600 -0.181 0.000 1.032 293 E CA 0.006 56.281 56.400 -0.209 0.000 0.889 293 E CB 0.676 30.079 29.700 -0.495 0.000 0.984 293 E HN 0.283 nan 8.360 nan 0.000 0.425 294 K N 2.766 123.043 120.400 -0.205 0.000 2.074 294 K HA -0.158 4.163 4.320 0.001 0.000 0.209 294 K C 1.432 177.991 176.600 -0.069 0.000 1.048 294 K CA 1.689 57.910 56.287 -0.109 0.000 0.926 294 K CB -0.406 32.031 32.500 -0.104 0.000 0.713 294 K HN 0.671 nan 8.250 nan 0.000 0.444 295 G N -0.487 108.197 108.800 -0.194 0.000 2.848 295 G HA2 -0.004 3.957 3.960 0.001 0.000 0.208 295 G HA3 -0.004 3.957 3.960 0.001 0.000 0.208 295 G C 1.264 176.354 174.900 0.316 0.000 1.152 295 G CA 0.537 45.679 45.100 0.071 0.000 0.789 295 G HN 0.407 nan 8.290 nan 0.000 0.531 296 A N 1.163 124.135 122.820 0.254 0.000 1.865 296 A HA 0.001 4.321 4.320 0.001 0.000 0.217 296 A C 2.733 180.387 177.584 0.117 0.000 1.191 296 A CA 2.683 54.947 52.037 0.377 0.000 0.623 296 A CB -0.831 18.394 19.000 0.375 0.000 0.826 296 A HN 0.526 nan 8.150 nan 0.000 0.444 297 R N -0.081 120.567 120.500 0.247 0.000 2.083 297 R HA -0.081 4.259 4.340 0.001 0.000 0.237 297 R C 2.110 178.479 176.300 0.115 0.000 1.137 297 R CA 1.886 58.133 56.100 0.245 0.000 0.951 297 R CB -1.518 28.970 30.300 0.313 0.000 0.851 297 R HN 0.665 nan 8.270 nan 0.000 0.434 298 I N 0.499 121.158 120.570 0.148 0.000 2.179 298 I HA -0.219 3.952 4.170 0.001 0.000 0.242 298 I C 3.123 179.349 176.117 0.183 0.000 1.088 298 I CA 1.356 62.761 61.300 0.175 0.000 1.357 298 I CB -0.434 37.661 38.000 0.158 0.000 1.051 298 I HN 0.490 nan 8.210 nan 0.000 0.409 299 A N 0.902 123.797 122.820 0.124 0.000 1.877 299 A HA -0.172 4.148 4.320 0.001 0.000 0.216 299 A C 2.301 179.817 177.584 -0.114 0.000 1.186 299 A CA 1.480 53.543 52.037 0.043 0.000 0.620 299 A CB -0.891 18.179 19.000 0.117 0.000 0.822 299 A HN 0.383 nan 8.150 nan 0.000 0.443 300 L N -0.877 120.166 121.223 -0.299 0.000 2.083 300 L HA -0.183 4.158 4.340 0.001 0.000 0.209 300 L C 3.102 179.843 176.870 -0.214 0.000 1.083 300 L CA 0.940 55.517 54.840 -0.439 0.000 0.752 300 L CB -0.525 41.133 42.059 -0.668 0.000 0.899 300 L HN 0.452 nan 8.230 nan 0.000 0.433 301 A N -0.816 121.946 122.820 -0.097 0.000 1.908 301 A HA -0.241 4.079 4.320 0.001 0.000 0.218 301 A C 2.104 179.605 177.584 -0.139 0.000 1.181 301 A CA 1.478 53.462 52.037 -0.089 0.000 0.627 301 A CB -0.837 18.134 19.000 -0.047 0.000 0.818 301 A HN 0.454 nan 8.150 nan 0.000 0.445 302 H N -0.935 118.090 119.070 -0.077 0.000 2.495 302 H HA 0.076 4.633 4.556 0.001 0.000 0.287 302 H C 1.553 176.824 175.328 -0.095 0.000 1.033 302 H CA 1.197 57.206 56.048 -0.064 0.000 1.307 302 H CB 0.048 29.789 29.762 -0.035 0.000 1.401 302 H HN 0.394 nan 8.280 nan 0.000 0.555 303 L N -0.091 121.104 121.223 -0.047 0.000 2.567 303 L HA 0.003 4.343 4.340 0.001 0.000 0.225 303 L C 1.116 177.917 176.870 -0.114 0.000 1.119 303 L CA -0.020 54.760 54.840 -0.100 0.000 0.871 303 L CB 0.288 42.250 42.059 -0.161 0.000 1.036 303 L HN 0.053 nan 8.230 nan 0.000 0.459 304 S N 0.662 116.291 115.700 -0.119 0.000 3.706 304 S HA -0.203 4.267 4.470 0.001 0.000 0.363 304 S C 0.038 174.565 174.600 -0.122 0.000 0.999 304 S CA 0.593 58.726 58.200 -0.111 0.000 1.143 304 S CB -0.869 62.278 63.200 -0.089 0.000 0.902 304 S HN 0.351 nan 8.310 nan 0.000 0.476 305 M N 1.191 120.690 119.600 -0.168 0.000 2.465 305 M HA 0.603 5.084 4.480 0.001 0.000 0.316 305 M C -0.078 176.096 176.300 -0.210 0.000 1.121 305 M CA 0.075 55.257 55.300 -0.197 0.000 0.934 305 M CB 2.294 34.745 32.600 -0.248 0.000 1.692 305 M HN 0.381 nan 8.290 nan 0.000 0.444 306 E N 2.912 122.999 120.200 -0.187 0.000 2.186 306 E HA 0.579 4.929 4.350 0.001 0.000 0.255 306 E C -2.964 173.515 176.600 -0.202 0.000 0.881 306 E CA -1.951 54.377 56.400 -0.119 0.000 0.752 306 E CB 0.562 30.244 29.700 -0.030 0.000 1.176 306 E HN 0.365 nan 8.360 nan 0.000 0.421 307 P HA 0.092 nan 4.420 nan 0.000 0.268 307 P C -0.034 177.277 177.300 0.019 0.000 1.208 307 P CA 0.012 63.026 63.100 -0.143 0.000 0.777 307 P CB 0.480 32.147 31.700 -0.055 0.000 0.875 308 Y N 0.425 120.849 120.300 0.207 0.000 2.314 308 Y HA 0.106 4.656 4.550 0.001 0.000 0.294 308 Y C 0.912 176.980 175.900 0.279 0.000 1.119 308 Y CA 0.666 58.887 58.100 0.203 0.000 1.179 308 Y CB -0.313 38.230 38.460 0.139 0.000 1.025 308 Y HN 0.153 nan 8.280 nan 0.000 0.541 309 L N 0.560 122.067 121.223 0.472 0.000 2.282 309 L HA 0.280 4.621 4.340 0.001 0.000 0.288 309 L C -1.106 176.072 176.870 0.514 0.000 1.033 309 L CA -0.820 54.282 54.840 0.435 0.000 0.807 309 L CB 0.683 42.944 42.059 0.337 0.000 1.209 309 L HN 0.089 nan 8.230 nan 0.000 0.423 310 H N 5.224 124.414 119.070 0.200 0.000 2.632 310 H HA 0.390 4.947 4.556 0.001 0.000 0.258 310 H C 0.229 175.640 175.328 0.138 0.000 1.278 310 H CA -0.338 55.812 56.048 0.170 0.000 1.352 310 H CB 0.808 30.620 29.762 0.083 0.000 1.418 310 H HN 0.395 nan 8.280 nan 0.000 0.513 311 M N 0.778 120.524 119.600 0.243 0.000 2.313 311 M HA 0.307 4.788 4.480 0.001 0.000 0.273 311 M C 1.110 177.491 176.300 0.135 0.000 1.049 311 M CA 0.093 55.491 55.300 0.162 0.000 1.004 311 M CB -0.236 32.437 32.600 0.121 0.000 1.461 311 M HN 0.632 nan 8.290 nan 0.000 0.514 312 A N 1.099 124.010 122.820 0.151 0.000 2.832 312 A HA -0.226 4.095 4.320 0.001 0.000 0.280 312 A C 0.385 178.045 177.584 0.127 0.000 1.464 312 A CA 0.808 52.915 52.037 0.117 0.000 0.804 312 A CB -2.219 16.823 19.000 0.070 0.000 1.020 312 A HN 0.552 nan 8.150 nan 0.000 0.563 313 M N -0.794 118.918 119.600 0.186 0.000 2.250 313 M HA 0.454 4.935 4.480 0.001 0.000 0.344 313 M C 1.289 177.699 176.300 0.183 0.000 1.150 313 M CA 0.654 56.034 55.300 0.134 0.000 1.147 313 M CB 0.679 33.276 32.600 -0.005 0.000 1.498 313 M HN 0.513 nan 8.290 nan 0.000 0.461 314 R N 1.882 122.449 120.500 0.110 0.000 2.470 314 R HA 0.177 4.518 4.340 0.001 0.000 0.354 314 R C -0.510 175.829 176.300 0.065 0.000 1.058 314 R CA -0.260 55.900 56.100 0.099 0.000 1.183 314 R CB -0.366 29.971 30.300 0.062 0.000 1.398 314 R HN 0.630 nan 8.270 nan 0.000 0.679 315 L N 0.273 121.530 121.223 0.057 0.000 2.316 315 L HA 0.492 4.833 4.340 0.001 0.000 0.207 315 L C 0.954 177.852 176.870 0.047 0.000 1.070 315 L CA 2.068 56.931 54.840 0.040 0.000 0.820 315 L CB 0.206 42.277 42.059 0.020 0.000 0.992 315 L HN 0.613 nan 8.230 nan 0.000 0.466 316 G N -0.232 108.602 108.800 0.056 0.000 2.512 316 G HA2 -0.287 3.674 3.960 0.001 0.000 0.240 316 G HA3 -0.287 3.674 3.960 0.001 0.000 0.240 316 G C 0.334 175.262 174.900 0.046 0.000 1.246 316 G CA 0.109 45.243 45.100 0.058 0.000 0.919 316 G HN 0.446 nan 8.290 nan 0.000 0.577 317 E N -1.640 118.590 120.200 0.049 0.000 3.870 317 E HA -0.257 4.094 4.350 0.001 0.000 0.329 317 E C 1.593 178.225 176.600 0.054 0.000 0.702 317 E CA 2.091 58.520 56.400 0.048 0.000 1.174 317 E CB -1.551 28.172 29.700 0.039 0.000 1.619 317 E HN 2.766 nan 8.360 nan 0.000 0.441 318 G N -0.218 108.617 108.800 0.058 0.000 2.144 318 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 318 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 318 G C 0.819 175.751 174.900 0.053 0.000 0.988 318 G CA 1.115 46.257 45.100 0.070 0.000 0.659 318 G HN 0.736 nan 8.290 nan 0.000 0.522 319 S N -0.497 115.218 115.700 0.025 0.000 2.382 319 S HA 0.090 4.561 4.470 0.001 0.000 0.228 319 S C 2.462 177.033 174.600 -0.048 0.000 1.027 319 S CA 1.765 59.960 58.200 -0.009 0.000 0.991 319 S CB -0.591 62.593 63.200 -0.027 0.000 0.823 319 S HN 1.508 nan 8.310 nan 0.000 0.469 320 G N 1.397 110.138 108.800 -0.098 0.000 2.403 320 G HA2 0.163 4.123 3.960 0.001 0.000 0.216 320 G HA3 0.163 4.123 3.960 0.001 0.000 0.216 320 G C 1.645 176.586 174.900 0.068 0.000 1.154 320 G CA 0.659 45.651 45.100 -0.178 0.000 0.784 320 G HN 0.742 nan 8.290 nan 0.000 0.538 321 A N 1.311 124.201 122.820 0.116 0.000 1.902 321 A HA 0.258 4.579 4.320 0.001 0.000 0.217 321 A C 2.812 180.457 177.584 0.101 0.000 1.181 321 A CA 2.255 54.373 52.037 0.135 0.000 0.623 321 A CB -0.820 18.260 19.000 0.132 0.000 0.818 321 A HN 0.749 nan 8.150 nan 0.000 0.443 322 A N -0.695 122.168 122.820 0.071 0.000 1.933 322 A HA -0.043 4.278 4.320 0.001 0.000 0.218 322 A C 2.094 179.707 177.584 0.048 0.000 1.175 322 A CA 1.691 53.761 52.037 0.055 0.000 0.628 322 A CB -0.577 18.447 19.000 0.041 0.000 0.814 322 A HN 0.641 nan 8.150 nan 0.000 0.444 323 L N -0.674 120.573 121.223 0.040 0.000 2.191 323 L HA 0.006 4.346 4.340 0.001 0.000 0.212 323 L C 2.404 179.314 176.870 0.066 0.000 1.103 323 L CA 1.857 56.720 54.840 0.039 0.000 0.769 323 L CB -0.372 41.695 42.059 0.014 0.000 0.908 323 L HN 0.325 nan 8.230 nan 0.000 0.438 324 A N -1.665 121.213 122.820 0.097 0.000 2.195 324 A HA 0.035 4.355 4.320 0.001 0.000 0.210 324 A C 2.117 179.751 177.584 0.083 0.000 1.165 324 A CA 0.531 52.640 52.037 0.120 0.000 0.806 324 A CB -0.402 18.719 19.000 0.203 0.000 0.847 324 A HN 0.434 nan 8.150 nan 0.000 0.482 325 M N -0.088 119.554 119.600 0.069 0.000 2.149 325 M HA -0.122 4.359 4.480 0.001 0.000 0.261 325 M C -0.731 175.586 176.300 0.029 0.000 1.064 325 M CA 1.788 57.117 55.300 0.049 0.000 1.102 325 M CB -1.336 31.289 32.600 0.041 0.000 1.369 325 M HN 0.148 nan 8.290 nan 0.000 0.408 326 P HA -0.098 nan 4.420 nan 0.000 0.220 326 P C 1.288 178.588 177.300 0.000 0.000 1.148 326 P CA 1.203 64.312 63.100 0.014 0.000 0.803 326 P CB -0.155 31.556 31.700 0.017 0.000 0.782 327 I N -1.538 119.026 120.570 -0.011 0.000 2.252 327 I HA -0.175 3.996 4.170 0.001 0.000 0.245 327 I C 2.088 178.160 176.117 -0.074 0.000 1.102 327 I CA 1.151 62.412 61.300 -0.066 0.000 1.385 327 I CB -0.651 37.274 38.000 -0.126 0.000 1.064 327 I HN -0.172 nan 8.210 nan 0.000 0.414 328 V N 0.776 120.670 119.914 -0.034 0.000 2.343 328 V HA -0.253 3.868 4.120 0.001 0.000 0.247 328 V C 2.315 178.408 176.094 -0.001 0.000 1.051 328 V CA 1.817 64.107 62.300 -0.016 0.000 1.036 328 V CB -0.653 31.183 31.823 0.022 0.000 0.654 328 V HN 0.430 nan 8.190 nan 0.000 0.451 329 E N 0.219 120.424 120.200 0.008 0.000 2.153 329 E HA -0.164 4.187 4.350 0.001 0.000 0.194 329 E C 2.304 178.922 176.600 0.030 0.000 0.988 329 E CA 1.163 57.576 56.400 0.021 0.000 0.811 329 E CB -0.265 29.445 29.700 0.018 0.000 0.746 329 E HN 0.616 nan 8.360 nan 0.000 0.466 330 A N 1.461 124.288 122.820 0.012 0.000 1.930 330 A HA -0.063 4.258 4.320 0.001 0.000 0.217 330 A C 2.385 179.986 177.584 0.028 0.000 1.175 330 A CA 1.467 53.512 52.037 0.015 0.000 0.627 330 A CB -0.473 18.521 19.000 -0.009 0.000 0.815 330 A HN 0.284 nan 8.150 nan 0.000 0.443 331 A N -0.955 121.871 122.820 0.010 0.000 1.933 331 A HA -0.163 4.158 4.320 0.001 0.000 0.218 331 A C 2.272 179.905 177.584 0.082 0.000 1.175 331 A CA 1.696 53.748 52.037 0.025 0.000 0.628 331 A CB -1.189 17.803 19.000 -0.013 0.000 0.814 331 A HN 0.599 nan 8.150 nan 0.000 0.444 332 C N -1.149 118.205 119.300 0.091 0.000 2.446 332 C HA 0.136 4.596 4.460 0.001 0.000 0.277 332 C C 3.304 178.460 174.990 0.277 0.000 1.275 332 C CA 0.565 59.692 59.018 0.183 0.000 1.727 332 C CB -1.293 26.545 27.740 0.164 0.000 2.010 332 C HN 0.709 nan 8.230 nan 0.000 0.486 333 A N 0.479 123.404 122.820 0.174 0.000 1.877 333 A HA -0.241 4.080 4.320 0.001 0.000 0.216 333 A C 2.246 179.918 177.584 0.147 0.000 1.186 333 A CA 2.051 54.180 52.037 0.154 0.000 0.620 333 A CB -0.780 18.272 19.000 0.087 0.000 0.822 333 A HN 0.612 nan 8.150 nan 0.000 0.443 334 M N -1.633 118.037 119.600 0.117 0.000 2.065 334 M HA -0.180 4.301 4.480 0.001 0.000 0.259 334 M C 2.129 178.492 176.300 0.104 0.000 1.069 334 M CA 2.410 57.762 55.300 0.088 0.000 1.110 334 M CB -0.427 32.217 32.600 0.073 0.000 1.328 334 M HN 0.442 nan 8.290 nan 0.000 0.405 335 F N 0.642 120.583 119.950 -0.015 0.000 2.095 335 F HA -0.290 4.237 4.527 0.001 0.000 0.298 335 F C 2.327 178.075 175.800 -0.087 0.000 1.104 335 F CA 2.066 60.020 58.000 -0.077 0.000 1.232 335 F CB -0.417 38.440 39.000 -0.238 0.000 0.987 335 F HN 0.331 nan 8.300 nan 0.000 0.475 336 H N -1.089 118.124 119.070 0.239 0.000 2.497 336 H HA 0.136 4.692 4.556 0.001 0.000 0.282 336 H C 1.334 176.697 175.328 0.058 0.000 1.003 336 H CA 1.326 57.450 56.048 0.127 0.000 1.307 336 H CB -0.308 29.553 29.762 0.165 0.000 1.437 336 H HN 0.461 nan 8.280 nan 0.000 0.544 337 N N -0.177 118.619 118.700 0.159 0.000 2.322 337 N HA 0.089 4.829 4.740 0.001 0.000 0.181 337 N C 0.294 175.827 175.510 0.039 0.000 1.088 337 N CA -0.193 52.911 53.050 0.090 0.000 0.885 337 N CB 0.799 39.335 38.487 0.081 0.000 1.013 337 N HN 0.037 nan 8.380 nan 0.000 0.472 338 M N 1.193 120.801 119.600 0.013 0.000 2.240 338 M HA 0.134 4.615 4.480 0.001 0.000 0.333 338 M C 1.000 177.273 176.300 -0.044 0.000 1.110 338 M CA -0.159 55.127 55.300 -0.023 0.000 1.173 338 M CB 0.673 33.243 32.600 -0.049 0.000 1.458 338 M HN 0.074 nan 8.290 nan 0.000 0.458 339 G N 1.514 110.288 108.800 -0.044 0.000 2.580 339 G HA2 0.373 4.333 3.960 0.001 0.000 0.278 339 G HA3 0.373 4.333 3.960 0.001 0.000 0.278 339 G C -0.887 173.962 174.900 -0.085 0.000 1.212 339 G CA -0.589 44.481 45.100 -0.049 0.000 0.939 339 G HN 0.740 nan 8.290 nan 0.000 0.513 340 E N -0.386 119.767 120.200 -0.079 0.000 2.195 340 E HA 0.285 4.635 4.350 0.001 0.000 0.271 340 E C 1.032 177.590 176.600 -0.071 0.000 0.923 340 E CA -0.689 55.650 56.400 -0.102 0.000 0.790 340 E CB 2.519 32.157 29.700 -0.104 0.000 1.155 340 E HN 0.287 nan 8.360 nan 0.000 0.402 341 L N 1.498 122.676 121.223 -0.075 0.000 2.012 341 L HA -0.278 4.063 4.340 0.001 0.000 0.210 341 L C 2.379 179.224 176.870 -0.041 0.000 1.073 341 L CA 1.749 56.557 54.840 -0.053 0.000 0.748 341 L CB -0.511 41.517 42.059 -0.053 0.000 0.891 341 L HN 0.714 nan 8.230 nan 0.000 0.431 342 A N 0.040 122.835 122.820 -0.043 0.000 1.917 342 A HA -0.240 4.080 4.320 0.001 0.000 0.219 342 A C 2.480 180.049 177.584 -0.025 0.000 1.182 342 A CA 1.938 53.957 52.037 -0.031 0.000 0.633 342 A CB -0.800 18.182 19.000 -0.029 0.000 0.819 342 A HN 0.436 nan 8.150 nan 0.000 0.448 343 A N -1.215 121.589 122.820 -0.027 0.000 2.070 343 A HA 0.042 4.362 4.320 0.001 0.000 0.220 343 A C 2.110 179.683 177.584 -0.018 0.000 1.159 343 A CA 1.765 53.790 52.037 -0.020 0.000 0.656 343 A CB -0.403 18.584 19.000 -0.021 0.000 0.800 343 A HN 0.414 nan 8.150 nan 0.000 0.453 344 S N -1.569 114.119 115.700 -0.022 0.000 2.540 344 S HA 0.278 4.749 4.470 0.001 0.000 0.218 344 S C 1.102 175.692 174.600 -0.016 0.000 0.977 344 S CA 0.967 59.156 58.200 -0.018 0.000 0.918 344 S CB -0.482 62.705 63.200 -0.021 0.000 0.806 344 S HN 1.420 nan 8.310 nan 0.000 0.496 345 N N 0.885 119.575 118.700 -0.017 0.000 2.741 345 N HA -0.200 4.540 4.740 0.001 0.000 0.250 345 N C -0.033 175.468 175.510 -0.015 0.000 1.115 345 N CA 1.315 54.356 53.050 -0.015 0.000 0.724 345 N CB -2.437 36.043 38.487 -0.011 0.000 1.090 345 N HN 0.522 nan 8.380 nan 0.000 0.558 346 I N 0.390 120.949 120.570 -0.019 0.000 2.353 346 I HA 0.545 4.716 4.170 0.001 0.000 0.293 346 I C 0.307 176.412 176.117 -0.020 0.000 0.992 346 I CA -1.045 60.244 61.300 -0.019 0.000 1.268 346 I CB 1.871 39.858 38.000 -0.021 0.000 1.387 346 I HN 0.161 nan 8.210 nan 0.000 0.478 347 V N 7.674 127.577 119.914 -0.017 0.000 2.444 347 V HA 0.499 4.620 4.120 0.001 0.000 0.294 347 V C -0.223 175.861 176.094 -0.016 0.000 1.022 347 V CA -0.530 61.760 62.300 -0.017 0.000 0.850 347 V CB 1.672 33.487 31.823 -0.013 0.000 0.992 347 V HN 0.478 nan 8.190 nan 0.000 0.426 348 L N 6.058 127.271 121.223 -0.017 0.000 2.386 348 L HA 0.616 4.957 4.340 0.001 0.000 0.271 348 L C -1.525 175.337 176.870 -0.014 0.000 0.993 348 L CA -1.477 53.354 54.840 -0.016 0.000 0.819 348 L CB 2.111 44.160 42.059 -0.018 0.000 1.294 348 L HN 0.554 nan 8.230 nan 0.000 0.414 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.007 0.000 0.726