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 1um9_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.067 0.000 1.274 2 A CA 0.000 52.073 52.037 0.060 0.000 0.836 2 A CB 0.000 19.034 19.000 0.057 0.000 0.831 3 L N 2.134 123.389 121.223 0.054 0.000 2.319 3 L HA 0.673 5.013 4.340 0.000 0.000 0.280 3 L C 0.278 177.185 176.870 0.060 0.000 1.099 3 L CA 0.147 55.020 54.840 0.055 0.000 0.828 3 L CB 0.587 42.671 42.059 0.041 0.000 1.150 3 L HN 0.893 nan 8.230 nan 0.000 0.442 4 M N 1.087 120.731 119.600 0.073 0.000 2.644 4 M HA 0.527 5.007 4.480 0.000 0.000 0.273 4 M C -0.339 176.009 176.300 0.080 0.000 1.253 4 M CA -0.872 54.471 55.300 0.072 0.000 0.852 4 M CB 2.040 34.685 32.600 0.075 0.000 1.708 4 M HN 0.416 nan 8.290 nan 0.000 0.471 5 T N -1.767 112.833 114.554 0.076 0.000 2.788 5 T HA 0.337 4.687 4.350 0.000 0.000 0.280 5 T C 0.855 175.618 174.700 0.106 0.000 0.984 5 T CA -0.616 61.536 62.100 0.087 0.000 0.972 5 T CB 1.184 70.101 68.868 0.082 0.000 1.039 5 T HN 0.915 nan 8.240 nan 0.000 0.530 6 M N 0.461 120.140 119.600 0.131 0.000 2.117 6 M HA -0.081 4.399 4.480 0.000 0.000 0.262 6 M C 1.927 178.330 176.300 0.172 0.000 1.065 6 M CA 1.607 57.004 55.300 0.161 0.000 1.114 6 M CB -0.528 32.181 32.600 0.182 0.000 1.361 6 M HN 0.587 nan 8.290 nan 0.000 0.408 7 V N 0.966 120.973 119.914 0.155 0.000 2.287 7 V HA -0.337 3.783 4.120 0.000 0.000 0.248 7 V C 2.233 178.351 176.094 0.041 0.000 1.053 7 V CA 2.235 64.563 62.300 0.047 0.000 1.027 7 V CB -1.009 30.784 31.823 -0.049 0.000 0.646 7 V HN 0.597 nan 8.190 nan 0.000 0.447 8 Q N -0.326 119.504 119.800 0.050 0.000 2.084 8 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 8 Q C 2.415 178.444 176.000 0.049 0.000 0.978 8 Q CA 1.675 57.504 55.803 0.043 0.000 0.844 8 Q CB -0.424 28.343 28.738 0.048 0.000 0.898 8 Q HN 0.683 nan 8.270 nan 0.000 0.426 9 A N 0.808 123.670 122.820 0.069 0.000 1.933 9 A HA -0.142 4.178 4.320 0.000 0.000 0.218 9 A C 2.050 179.656 177.584 0.035 0.000 1.175 9 A CA 1.058 53.135 52.037 0.065 0.000 0.628 9 A CB -0.552 18.507 19.000 0.098 0.000 0.814 9 A HN 0.266 nan 8.150 nan 0.000 0.444 10 L N -0.315 120.942 121.223 0.057 0.000 2.044 10 L HA -0.161 4.179 4.340 0.000 0.000 0.205 10 L C 2.615 179.480 176.870 -0.007 0.000 1.075 10 L CA 1.378 56.238 54.840 0.034 0.000 0.747 10 L CB -0.603 41.514 42.059 0.097 0.000 0.903 10 L HN 0.535 nan 8.230 nan 0.000 0.435 11 N N 0.718 119.422 118.700 0.007 0.000 2.149 11 N HA -0.254 4.487 4.740 0.000 0.000 0.188 11 N C 2.061 177.571 175.510 -0.000 0.000 1.019 11 N CA 1.433 54.484 53.050 0.001 0.000 0.857 11 N CB 0.107 38.598 38.487 0.007 0.000 0.997 11 N HN 0.142 nan 8.380 nan 0.000 0.426 12 R N 0.982 121.482 120.500 -0.000 0.000 2.075 12 R HA 0.060 4.400 4.340 0.000 0.000 0.232 12 R C 2.196 178.472 176.300 -0.041 0.000 1.126 12 R CA 1.670 57.767 56.100 -0.006 0.000 0.963 12 R CB -0.896 29.406 30.300 0.004 0.000 0.858 12 R HN 0.235 nan 8.270 nan 0.000 0.435 13 A N 0.816 123.591 122.820 -0.076 0.000 1.865 13 A HA -0.150 4.171 4.320 0.000 0.000 0.217 13 A C 2.282 179.795 177.584 -0.119 0.000 1.191 13 A CA 1.779 53.738 52.037 -0.130 0.000 0.623 13 A CB -0.843 18.057 19.000 -0.166 0.000 0.826 13 A HN 0.365 nan 8.150 nan 0.000 0.444 14 L N -0.626 120.536 121.223 -0.102 0.000 2.012 14 L HA -0.228 4.112 4.340 0.000 0.000 0.210 14 L C 2.537 179.359 176.870 -0.081 0.000 1.073 14 L CA 1.771 56.549 54.840 -0.104 0.000 0.748 14 L CB -0.698 41.314 42.059 -0.079 0.000 0.891 14 L HN 0.429 nan 8.230 nan 0.000 0.431 15 D N 0.194 120.591 120.400 -0.004 0.000 2.104 15 D HA -0.210 4.430 4.640 0.000 0.000 0.194 15 D C 2.047 178.379 176.300 0.053 0.000 0.994 15 D CA 1.488 55.547 54.000 0.098 0.000 0.830 15 D CB 0.099 40.967 40.800 0.113 0.000 0.959 15 D HN 0.338 nan 8.370 nan 0.000 0.452 16 E N -0.100 120.097 120.200 -0.004 0.000 2.038 16 E HA -0.169 4.181 4.350 0.000 0.000 0.195 16 E C 2.135 178.699 176.600 -0.059 0.000 1.000 16 E CA 0.939 57.325 56.400 -0.024 0.000 0.803 16 E CB 0.038 29.704 29.700 -0.056 0.000 0.750 16 E HN 0.280 nan 8.360 nan 0.000 0.448 17 E N 0.236 120.375 120.200 -0.102 0.000 2.110 17 E HA -0.157 4.194 4.350 0.000 0.000 0.193 17 E C 2.033 178.541 176.600 -0.154 0.000 0.988 17 E CA 1.016 57.342 56.400 -0.123 0.000 0.804 17 E CB -0.156 29.458 29.700 -0.144 0.000 0.745 17 E HN 0.377 nan 8.360 nan 0.000 0.458 18 M N 0.029 119.491 119.600 -0.230 0.000 2.175 18 M HA -0.063 4.417 4.480 0.000 0.000 0.264 18 M C 2.309 178.420 176.300 -0.315 0.000 1.063 18 M CA 1.331 56.379 55.300 -0.420 0.000 1.119 18 M CB -0.194 31.888 32.600 -0.864 0.000 1.377 18 M HN 0.044 nan 8.290 nan 0.000 0.415 19 A N 0.157 122.922 122.820 -0.091 0.000 1.969 19 A HA -0.168 4.152 4.320 0.000 0.000 0.218 19 A C 2.144 179.739 177.584 0.019 0.000 1.169 19 A CA 1.634 53.726 52.037 0.093 0.000 0.635 19 A CB -0.493 18.596 19.000 0.149 0.000 0.810 19 A HN 0.429 nan 8.150 nan 0.000 0.445 20 K N -1.097 119.286 120.400 -0.028 0.000 2.116 20 K HA -0.084 4.236 4.320 0.000 0.000 0.203 20 K C -0.533 176.042 176.600 -0.041 0.000 1.052 20 K CA 1.103 57.372 56.287 -0.030 0.000 0.952 20 K CB 0.149 32.625 32.500 -0.041 0.000 0.729 20 K HN 0.352 nan 8.250 nan 0.000 0.446 21 D N -0.630 119.729 120.400 -0.069 0.000 2.620 21 D HA 0.200 4.840 4.640 0.000 0.000 0.252 21 D C -2.297 173.953 176.300 -0.083 0.000 1.207 21 D CA -2.368 51.591 54.000 -0.067 0.000 0.884 21 D CB 2.070 42.827 40.800 -0.072 0.000 1.262 21 D HN -0.183 nan 8.370 nan 0.000 0.552 22 P HA -0.016 nan 4.420 nan 0.000 0.220 22 P C 1.022 178.286 177.300 -0.060 0.000 1.148 22 P CA 0.796 63.865 63.100 -0.052 0.000 0.803 22 P CB 0.335 32.023 31.700 -0.020 0.000 0.782 23 R N -0.866 119.601 120.500 -0.055 0.000 2.237 23 R HA 0.025 4.365 4.340 0.000 0.000 0.219 23 R C 0.250 176.510 176.300 -0.066 0.000 1.080 23 R CA 0.319 56.391 56.100 -0.047 0.000 0.995 23 R CB -0.533 29.742 30.300 -0.041 0.000 0.875 23 R HN 0.099 nan 8.270 nan 0.000 0.462 24 V N 2.927 122.782 119.914 -0.099 0.000 2.470 24 V HA 0.117 4.237 4.120 0.000 0.000 0.276 24 V C 0.242 176.254 176.094 -0.138 0.000 1.040 24 V CA -0.306 61.921 62.300 -0.122 0.000 1.008 24 V CB 1.005 32.734 31.823 -0.156 0.000 0.990 24 V HN 0.002 nan 8.190 nan 0.000 0.477 25 V N 3.615 123.466 119.914 -0.104 0.000 2.876 25 V HA 0.787 4.907 4.120 0.000 0.000 0.312 25 V C -0.598 175.449 176.094 -0.078 0.000 1.085 25 V CA -0.786 61.460 62.300 -0.090 0.000 0.945 25 V CB 2.036 33.827 31.823 -0.053 0.000 1.017 25 V HN 0.385 nan 8.190 nan 0.000 0.428 26 V N 5.019 124.894 119.914 -0.066 0.000 2.483 26 V HA 0.728 4.848 4.120 0.000 0.000 0.295 26 V C -0.152 175.926 176.094 -0.026 0.000 1.035 26 V CA -0.335 61.936 62.300 -0.049 0.000 0.896 26 V CB 1.300 33.097 31.823 -0.043 0.000 0.986 26 V HN 1.074 nan 8.190 nan 0.000 0.447 27 L N 2.974 124.184 121.223 -0.020 0.000 2.466 27 L HA 1.137 5.477 4.340 0.000 0.000 0.258 27 L C -0.351 176.520 176.870 0.001 0.000 0.973 27 L CA -0.219 54.616 54.840 -0.008 0.000 0.826 27 L CB 2.283 44.337 42.059 -0.010 0.000 1.372 27 L HN 0.840 nan 8.230 nan 0.000 0.409 28 G N 1.147 109.953 108.800 0.009 0.000 2.324 28 G HA2 0.206 4.166 3.960 0.000 0.000 0.293 28 G HA3 0.206 4.166 3.960 0.000 0.000 0.293 28 G C -1.904 173.011 174.900 0.025 0.000 1.297 28 G CA -0.904 44.209 45.100 0.022 0.000 0.853 28 G HN 0.751 nan 8.290 nan 0.000 0.535 29 E N 1.075 121.298 120.200 0.039 0.000 2.223 29 E HA 0.362 4.712 4.350 0.000 0.000 0.282 29 E C -0.572 176.046 176.600 0.030 0.000 1.046 29 E CA -0.172 56.251 56.400 0.038 0.000 0.857 29 E CB 0.722 30.456 29.700 0.057 0.000 1.055 29 E HN 0.442 nan 8.360 nan 0.000 0.409 30 D N 1.931 122.342 120.400 0.017 0.000 2.772 30 D HA -0.156 4.484 4.640 0.000 0.000 0.233 30 D C 0.845 177.146 176.300 0.002 0.000 1.143 30 D CA 0.922 54.927 54.000 0.007 0.000 0.700 30 D CB -0.996 39.807 40.800 0.005 0.000 1.076 30 D HN 0.390 nan 8.370 nan 0.000 0.430 31 V N -3.371 116.547 119.914 0.006 0.000 3.052 31 V HA 0.264 4.384 4.120 0.000 0.000 0.254 31 V C 1.972 178.069 176.094 0.004 0.000 1.100 31 V CA 1.517 63.819 62.300 0.004 0.000 1.112 31 V CB 0.336 32.163 31.823 0.006 0.000 0.738 31 V HN 0.208 nan 8.190 nan 0.000 0.469 32 G N 0.427 109.231 108.800 0.006 0.000 2.751 32 G HA2 -0.053 3.907 3.960 0.000 0.000 0.187 32 G HA3 -0.053 3.907 3.960 0.000 0.000 0.187 32 G C 1.273 176.175 174.900 0.004 0.000 1.733 32 G CA 0.566 45.672 45.100 0.009 0.000 0.898 32 G HN 0.364 nan 8.290 nan 0.000 0.408 33 K N -0.250 120.151 120.400 0.001 0.000 2.152 33 K HA -0.128 4.192 4.320 0.000 0.000 0.206 33 K C 2.585 179.180 176.600 -0.008 0.000 1.048 33 K CA 1.297 57.582 56.287 -0.003 0.000 0.933 33 K CB -0.036 32.462 32.500 -0.003 0.000 0.721 33 K HN 0.202 nan 8.250 nan 0.000 0.447 34 R N -0.385 120.109 120.500 -0.009 0.000 2.092 34 R HA -0.084 4.257 4.340 0.000 0.000 0.231 34 R C 1.248 177.534 176.300 -0.023 0.000 1.119 34 R CA 1.929 58.019 56.100 -0.017 0.000 0.970 34 R CB -0.386 29.903 30.300 -0.018 0.000 0.864 34 R HN 0.372 nan 8.270 nan 0.000 0.440 35 G N -1.962 106.828 108.800 -0.017 0.000 2.179 35 G HA2 -0.119 3.841 3.960 0.000 0.000 0.260 35 G HA3 -0.119 3.841 3.960 0.000 0.000 0.260 35 G C 0.624 175.506 174.900 -0.030 0.000 0.977 35 G CA 0.296 45.385 45.100 -0.019 0.000 0.641 35 G HN 1.175 nan 8.290 nan 0.000 0.533 36 G N -2.414 106.364 108.800 -0.036 0.000 2.712 36 G HA2 0.220 4.181 3.960 0.000 0.000 0.686 36 G HA3 0.220 4.181 3.960 0.000 0.000 0.686 36 G C 0.944 175.777 174.900 -0.111 0.000 1.181 36 G CA 0.751 45.822 45.100 -0.049 0.000 0.762 36 G HN 1.804 nan 8.290 nan 0.000 0.641 37 V N -1.492 118.316 119.914 -0.176 0.000 2.720 37 V HA 0.173 4.293 4.120 0.000 0.000 0.256 37 V C 1.819 177.525 176.094 -0.647 0.000 1.082 37 V CA 2.303 64.371 62.300 -0.386 0.000 1.101 37 V CB -0.623 30.915 31.823 -0.476 0.000 0.693 37 V HN 0.897 nan 8.190 nan 0.000 0.479 38 F N -0.050 119.788 119.950 -0.187 0.000 2.698 38 F HA 0.618 5.145 4.527 0.000 0.000 0.304 38 F C 1.049 176.661 175.800 -0.313 0.000 1.108 38 F CA -0.824 56.983 58.000 -0.321 0.000 1.263 38 F CB 0.215 38.838 39.000 -0.628 0.000 1.013 38 F HN -0.085 nan 8.300 nan 0.000 0.532 39 L N -1.723 119.448 121.223 -0.087 0.000 4.625 39 L HA -0.351 3.989 4.340 0.000 0.000 0.428 39 L C 1.331 178.162 176.870 -0.066 0.000 1.129 39 L CA -0.057 54.742 54.840 -0.068 0.000 0.978 39 L CB -2.227 39.799 42.059 -0.055 0.000 2.043 39 L HN 0.040 nan 8.230 nan 0.000 0.847 40 V N -0.135 119.729 119.914 -0.084 0.000 2.469 40 V HA -0.238 3.882 4.120 0.000 0.000 0.251 40 V C 2.180 178.260 176.094 -0.023 0.000 1.064 40 V CA 2.760 65.024 62.300 -0.060 0.000 1.066 40 V CB -0.548 31.250 31.823 -0.042 0.000 0.667 40 V HN 0.777 nan 8.190 nan 0.000 0.461 41 T N -2.580 111.964 114.554 -0.017 0.000 3.186 41 T HA 0.174 4.525 4.350 0.000 0.000 0.257 41 T C 0.475 175.178 174.700 0.005 0.000 1.029 41 T CA -0.250 61.849 62.100 -0.002 0.000 0.916 41 T CB -0.206 68.663 68.868 0.001 0.000 1.041 41 T HN 0.556 nan 8.240 nan 0.000 0.562 42 E N 0.894 121.091 120.200 -0.005 0.000 2.529 42 E HA 0.307 4.657 4.350 0.000 0.000 0.259 42 E C 1.476 178.080 176.600 0.006 0.000 0.966 42 E CA 1.071 57.468 56.400 -0.004 0.000 0.937 42 E CB -0.422 29.270 29.700 -0.012 0.000 0.923 42 E HN 0.484 nan 8.360 nan 0.000 0.468 43 G N 3.892 112.694 108.800 0.003 0.000 2.267 43 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 43 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 43 G C 0.861 175.767 174.900 0.010 0.000 0.998 43 G CA 0.497 45.595 45.100 -0.002 0.000 0.620 43 G HN 0.542 nan 8.290 nan 0.000 0.529 44 L N -0.306 120.952 121.223 0.059 0.000 2.046 44 L HA 0.009 4.349 4.340 0.000 0.000 0.208 44 L C 2.785 179.741 176.870 0.143 0.000 1.077 44 L CA 1.682 56.617 54.840 0.158 0.000 0.747 44 L CB -0.558 41.598 42.059 0.161 0.000 0.896 44 L HN 0.379 nan 8.230 nan 0.000 0.432 45 L N -0.042 121.224 121.223 0.073 0.000 2.017 45 L HA -0.246 4.094 4.340 0.000 0.000 0.208 45 L C 2.610 179.490 176.870 0.017 0.000 1.073 45 L CA 1.769 56.641 54.840 0.053 0.000 0.745 45 L CB -0.586 41.489 42.059 0.027 0.000 0.894 45 L HN 0.233 nan 8.230 nan 0.000 0.432 46 Q N -0.452 119.340 119.800 -0.013 0.000 2.112 46 Q HA -0.296 4.045 4.340 0.000 0.000 0.206 46 Q C 2.265 178.208 176.000 -0.095 0.000 0.987 46 Q CA 2.263 58.040 55.803 -0.043 0.000 0.858 46 Q CB -0.283 28.429 28.738 -0.045 0.000 0.905 46 Q HN 0.564 nan 8.270 nan 0.000 0.420 47 K N -0.517 119.782 120.400 -0.169 0.000 2.186 47 K HA -0.084 4.236 4.320 0.000 0.000 0.202 47 K C 0.943 177.234 176.600 -0.516 0.000 1.052 47 K CA 0.845 56.897 56.287 -0.393 0.000 0.965 47 K CB 0.282 32.422 32.500 -0.600 0.000 0.746 47 K HN 0.154 nan 8.250 nan 0.000 0.457 48 Y N -0.288 120.004 120.300 -0.013 0.000 2.442 48 Y HA 0.317 4.867 4.550 0.000 0.000 0.250 48 Y C 0.695 176.588 175.900 -0.012 0.000 1.113 48 Y CA 0.229 58.321 58.100 -0.013 0.000 1.273 48 Y CB 1.232 39.682 38.460 -0.016 0.000 1.138 48 Y HN 0.225 nan 8.280 nan 0.000 0.522 49 G N 1.184 110.043 108.800 0.098 0.000 2.730 49 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 49 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 49 G C -1.930 173.005 174.900 0.058 0.000 1.343 49 G CA -0.486 44.649 45.100 0.059 0.000 0.826 49 G HN 0.015 nan 8.290 nan 0.000 0.582 50 P HA -0.008 nan 4.420 nan 0.000 0.220 50 P C 0.591 177.903 177.300 0.021 0.000 1.148 50 P CA 1.566 64.680 63.100 0.024 0.000 0.803 50 P CB 0.108 31.817 31.700 0.014 0.000 0.782 51 D N -0.876 119.538 120.400 0.023 0.000 2.325 51 D HA 0.026 4.666 4.640 0.000 0.000 0.234 51 D C 1.696 178.005 176.300 0.015 0.000 1.122 51 D CA 0.301 54.311 54.000 0.016 0.000 0.850 51 D CB 0.241 41.050 40.800 0.015 0.000 0.921 51 D HN 0.122 nan 8.370 nan 0.000 0.513 52 R N -0.676 119.839 120.500 0.024 0.000 2.551 52 R HA 0.163 4.503 4.340 0.000 0.000 0.202 52 R C -0.411 175.889 176.300 0.000 0.000 0.861 52 R CA 0.545 56.651 56.100 0.010 0.000 1.018 52 R CB 1.025 31.359 30.300 0.056 0.000 1.435 52 R HN -0.165 nan 8.270 nan 0.000 0.659 53 V N 3.606 123.537 119.914 0.028 0.000 2.357 53 V HA 0.440 4.560 4.120 0.000 0.000 0.281 53 V C -0.565 175.539 176.094 0.016 0.000 1.015 53 V CA -0.567 61.746 62.300 0.022 0.000 0.827 53 V CB 1.150 33.003 31.823 0.051 0.000 1.018 53 V HN 0.244 nan 8.190 nan 0.000 0.432 54 M N 1.499 121.102 119.600 0.005 0.000 2.243 54 M HA 0.723 5.203 4.480 0.000 0.000 0.324 54 M C -1.092 175.211 176.300 0.004 0.000 1.031 54 M CA -0.513 54.789 55.300 0.005 0.000 0.949 54 M CB 1.782 34.383 32.600 0.001 0.000 1.615 54 M HN 0.237 nan 8.290 nan 0.000 0.430 55 D N 3.609 124.013 120.400 0.005 0.000 2.345 55 D HA 0.342 4.983 4.640 0.000 0.000 0.247 55 D C 0.105 176.408 176.300 0.005 0.000 1.108 55 D CA 0.518 54.522 54.000 0.006 0.000 0.894 55 D CB 1.701 42.504 40.800 0.005 0.000 1.203 55 D HN 0.817 nan 8.370 nan 0.000 0.430 56 T N -1.102 113.456 114.554 0.008 0.000 2.927 56 T HA 0.691 5.041 4.350 0.000 0.000 0.286 56 T C -2.559 172.146 174.700 0.007 0.000 1.040 56 T CA -1.934 60.170 62.100 0.007 0.000 1.010 56 T CB 1.400 70.274 68.868 0.009 0.000 1.177 56 T HN -0.050 nan 8.240 nan 0.000 0.546 57 P HA 0.287 nan 4.420 nan 0.000 0.272 57 P C -0.195 177.109 177.300 0.006 0.000 1.240 57 P CA -0.611 62.491 63.100 0.003 0.000 0.791 57 P CB 0.294 31.994 31.700 0.001 0.000 0.978 58 L N 0.494 121.718 121.223 0.001 0.000 2.672 58 L HA 0.183 4.523 4.340 0.000 0.000 0.238 58 L C 0.577 177.446 176.870 -0.003 0.000 1.392 58 L CA 0.301 55.140 54.840 -0.001 0.000 1.238 58 L CB -0.949 41.100 42.059 -0.017 0.000 1.548 58 L HN 0.258 nan 8.230 nan 0.000 0.423 59 S N -0.388 115.318 115.700 0.011 0.000 2.659 59 S HA 0.299 4.769 4.470 0.000 0.000 0.312 59 S C 0.735 175.357 174.600 0.036 0.000 1.114 59 S CA -0.650 57.562 58.200 0.019 0.000 1.063 59 S CB 1.540 64.749 63.200 0.015 0.000 0.996 59 S HN 0.433 nan 8.310 nan 0.000 0.478 60 E N 3.424 123.656 120.200 0.054 0.000 2.204 60 E HA 0.043 4.393 4.350 0.000 0.000 0.194 60 E C 2.044 178.684 176.600 0.066 0.000 0.989 60 E CA 1.396 57.842 56.400 0.076 0.000 0.824 60 E CB -0.116 29.655 29.700 0.117 0.000 0.756 60 E HN 0.741 nan 8.360 nan 0.000 0.477 61 A N 0.911 123.769 122.820 0.063 0.000 1.897 61 A HA 0.045 4.366 4.320 0.000 0.000 0.215 61 A C 2.338 179.941 177.584 0.031 0.000 1.181 61 A CA 1.425 53.495 52.037 0.054 0.000 0.620 61 A CB -0.662 18.373 19.000 0.057 0.000 0.821 61 A HN 0.285 nan 8.150 nan 0.000 0.443 62 A N 0.092 122.927 122.820 0.025 0.000 1.902 62 A HA -0.060 4.260 4.320 0.000 0.000 0.217 62 A C 2.109 179.699 177.584 0.009 0.000 1.181 62 A CA 1.470 53.515 52.037 0.013 0.000 0.623 62 A CB -0.588 18.418 19.000 0.010 0.000 0.818 62 A HN 0.487 nan 8.150 nan 0.000 0.443 63 I N -0.550 120.029 120.570 0.017 0.000 2.113 63 I HA -0.228 3.942 4.170 0.000 0.000 0.238 63 I C 2.403 178.522 176.117 0.003 0.000 1.070 63 I CA 1.435 62.743 61.300 0.013 0.000 1.332 63 I CB -0.466 37.549 38.000 0.025 0.000 1.044 63 I HN 0.160 nan 8.210 nan 0.000 0.402 64 V N 1.020 120.938 119.914 0.007 0.000 2.295 64 V HA -0.222 3.898 4.120 0.000 0.000 0.246 64 V C 2.566 178.652 176.094 -0.014 0.000 1.049 64 V CA 2.260 64.554 62.300 -0.009 0.000 1.024 64 V CB -1.504 30.315 31.823 -0.008 0.000 0.648 64 V HN 0.602 nan 8.190 nan 0.000 0.447 65 G N -0.513 108.283 108.800 -0.007 0.000 2.418 65 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 65 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 65 G C 1.768 176.658 174.900 -0.017 0.000 1.158 65 G CA 1.061 46.153 45.100 -0.013 0.000 0.771 65 G HN 0.612 nan 8.290 nan 0.000 0.545 66 A N 1.197 124.008 122.820 -0.014 0.000 1.902 66 A HA 0.277 4.597 4.320 0.000 0.000 0.217 66 A C 2.829 180.403 177.584 -0.016 0.000 1.181 66 A CA 2.208 54.235 52.037 -0.017 0.000 0.623 66 A CB -0.819 18.173 19.000 -0.014 0.000 0.818 66 A HN 0.802 nan 8.150 nan 0.000 0.443 67 A N -0.165 122.646 122.820 -0.016 0.000 1.908 67 A HA -0.124 4.197 4.320 0.000 0.000 0.218 67 A C 2.168 179.743 177.584 -0.015 0.000 1.181 67 A CA 1.668 53.694 52.037 -0.017 0.000 0.627 67 A CB -0.617 18.369 19.000 -0.023 0.000 0.818 67 A HN 0.537 nan 8.150 nan 0.000 0.445 68 L N -0.167 121.045 121.223 -0.019 0.000 2.017 68 L HA -0.139 4.202 4.340 0.000 0.000 0.208 68 L C 2.391 179.255 176.870 -0.010 0.000 1.073 68 L CA 2.560 57.390 54.840 -0.018 0.000 0.745 68 L CB -1.623 40.420 42.059 -0.026 0.000 0.894 68 L HN 0.409 nan 8.230 nan 0.000 0.432 69 G N -0.266 108.524 108.800 -0.017 0.000 2.418 69 G HA2 -0.304 3.657 3.960 0.000 0.000 0.217 69 G HA3 -0.304 3.657 3.960 0.000 0.000 0.217 69 G C 1.582 176.496 174.900 0.023 0.000 1.158 69 G CA 0.959 46.051 45.100 -0.014 0.000 0.771 69 G HN 0.388 nan 8.290 nan 0.000 0.545 70 M N 0.775 120.385 119.600 0.018 0.000 2.117 70 M HA 0.043 4.523 4.480 0.000 0.000 0.262 70 M C 3.036 179.375 176.300 0.065 0.000 1.065 70 M CA 1.412 56.738 55.300 0.044 0.000 1.114 70 M CB -0.199 32.410 32.600 0.015 0.000 1.361 70 M HN 0.292 nan 8.290 nan 0.000 0.408 71 A N 0.347 123.187 122.820 0.034 0.000 1.930 71 A HA -0.000 4.320 4.320 0.000 0.000 0.217 71 A C 2.363 179.978 177.584 0.051 0.000 1.175 71 A CA 1.783 53.836 52.037 0.027 0.000 0.627 71 A CB -0.885 18.120 19.000 0.007 0.000 0.815 71 A HN 0.488 nan 8.150 nan 0.000 0.443 72 A N -1.579 121.282 122.820 0.069 0.000 1.969 72 A HA -0.183 4.138 4.320 0.000 0.000 0.218 72 A C 2.113 179.784 177.584 0.144 0.000 1.169 72 A CA 1.650 53.754 52.037 0.111 0.000 0.635 72 A CB -0.775 18.267 19.000 0.071 0.000 0.810 72 A HN 0.758 nan 8.150 nan 0.000 0.445 73 H N -1.587 117.508 119.070 0.040 0.000 2.448 73 H HA 0.139 4.696 4.556 0.000 0.000 0.292 73 H C 1.445 176.791 175.328 0.029 0.000 1.035 73 H CA 1.737 57.809 56.048 0.040 0.000 1.349 73 H CB 0.355 30.127 29.762 0.017 0.000 1.425 73 H HN 0.477 nan 8.280 nan 0.000 0.539 74 G N 0.173 108.955 108.800 -0.030 0.000 3.987 74 G HA2 0.014 3.975 3.960 0.000 0.000 0.220 74 G HA3 0.014 3.975 3.960 0.000 0.000 0.220 74 G C -0.136 174.761 174.900 -0.006 0.000 0.871 74 G CA -0.250 44.800 45.100 -0.083 0.000 0.881 74 G HN 0.152 nan 8.290 nan 0.000 0.674 75 L N 0.746 121.992 121.223 0.038 0.000 2.387 75 L HA 0.664 5.005 4.340 0.000 0.000 0.266 75 L C 0.435 177.299 176.870 -0.010 0.000 1.059 75 L CA -1.081 53.767 54.840 0.013 0.000 0.801 75 L CB 1.210 43.284 42.059 0.025 0.000 1.223 75 L HN -0.055 nan 8.230 nan 0.000 0.456 76 R N 1.965 122.447 120.500 -0.031 0.000 2.587 76 R HA 0.288 4.628 4.340 0.000 0.000 0.283 76 R C -2.559 173.706 176.300 -0.057 0.000 1.472 76 R CA -1.581 54.492 56.100 -0.046 0.000 1.578 76 R CB 0.643 30.907 30.300 -0.059 0.000 1.130 76 R HN 0.309 nan 8.270 nan 0.000 0.602 77 P HA 0.096 nan 4.420 nan 0.000 0.275 77 P C -0.242 177.019 177.300 -0.064 0.000 1.227 77 P CA -0.235 62.834 63.100 -0.051 0.000 0.781 77 P CB 1.696 33.377 31.700 -0.033 0.000 0.906 78 V N 3.063 122.934 119.914 -0.072 0.000 2.304 78 V HA 0.452 4.572 4.120 0.000 0.000 0.278 78 V C 0.614 176.674 176.094 -0.057 0.000 1.018 78 V CA -0.730 61.520 62.300 -0.083 0.000 0.814 78 V CB 0.721 32.478 31.823 -0.110 0.000 1.021 78 V HN 0.717 nan 8.190 nan 0.000 0.440 79 A N 3.901 126.694 122.820 -0.045 0.000 2.304 79 A HA 0.736 5.056 4.320 0.000 0.000 0.301 79 A C -0.089 177.489 177.584 -0.010 0.000 1.132 79 A CA -0.427 51.596 52.037 -0.024 0.000 0.819 79 A CB 0.833 19.820 19.000 -0.022 0.000 1.094 79 A HN 0.800 nan 8.150 nan 0.000 0.492 80 E N 1.780 121.985 120.200 0.009 0.000 2.187 80 E HA 0.483 4.833 4.350 0.000 0.000 0.268 80 E C -1.455 175.177 176.600 0.053 0.000 0.896 80 E CA -0.641 55.777 56.400 0.030 0.000 0.766 80 E CB 0.950 30.670 29.700 0.034 0.000 1.142 80 E HN 0.469 nan 8.360 nan 0.000 0.408 81 I N 4.852 125.463 120.570 0.069 0.000 2.328 81 I HA 0.054 4.225 4.170 0.000 0.000 0.287 81 I C 1.377 177.581 176.117 0.145 0.000 1.012 81 I CA 0.009 61.379 61.300 0.116 0.000 1.195 81 I CB 1.062 39.126 38.000 0.106 0.000 1.350 81 I HN 0.874 nan 8.210 nan 0.000 0.464 82 Q N 4.464 124.387 119.800 0.206 0.000 2.142 82 Q HA -0.177 4.164 4.340 0.000 0.000 0.213 82 Q C -0.599 175.420 176.000 0.033 0.000 1.004 82 Q CA 2.197 58.123 55.803 0.206 0.000 0.883 82 Q CB 0.224 29.207 28.738 0.408 0.000 0.939 82 Q HN 0.516 nan 8.270 nan 0.000 0.413 83 F N -3.299 116.749 119.950 0.165 0.000 2.581 83 F HA 0.434 4.961 4.527 0.000 0.000 0.311 83 F C 0.463 176.225 175.800 -0.062 0.000 1.113 83 F CA -0.344 57.639 58.000 -0.029 0.000 0.935 83 F CB 1.284 40.101 39.000 -0.304 0.000 1.232 83 F HN -0.116 nan 8.300 nan 0.000 0.445 84 A N 1.166 124.039 122.820 0.089 0.000 2.032 84 A HA -0.200 4.120 4.320 0.000 0.000 0.221 84 A C 1.523 179.083 177.584 -0.040 0.000 1.165 84 A CA 2.334 54.404 52.037 0.056 0.000 0.645 84 A CB -0.765 18.276 19.000 0.068 0.000 0.807 84 A HN 0.868 nan 8.150 nan 0.000 0.453 85 D N -1.548 118.810 120.400 -0.070 0.000 2.263 85 D HA -0.134 4.506 4.640 0.000 0.000 0.208 85 D C 0.547 176.850 176.300 0.004 0.000 0.971 85 D CA 1.031 54.970 54.000 -0.102 0.000 0.867 85 D CB -0.274 40.406 40.800 -0.201 0.000 0.929 85 D HN 0.635 nan 8.370 nan 0.000 0.492 86 Y N -0.157 120.241 120.300 0.164 0.000 2.532 86 Y HA 0.266 4.817 4.550 0.000 0.000 0.283 86 Y C 1.427 177.347 175.900 0.033 0.000 1.181 86 Y CA -1.092 57.101 58.100 0.155 0.000 1.256 86 Y CB -0.345 38.240 38.460 0.208 0.000 1.112 86 Y HN -0.041 nan 8.280 nan 0.000 0.521 87 I N -0.695 119.841 120.570 -0.056 0.000 2.546 87 I HA -0.177 3.993 4.170 0.000 0.000 0.255 87 I C 1.629 177.768 176.117 0.036 0.000 1.163 87 I CA 1.108 62.386 61.300 -0.038 0.000 1.457 87 I CB -0.416 37.565 38.000 -0.030 0.000 1.092 87 I HN 0.001 nan 8.210 nan 0.000 0.434 88 F N 1.489 121.598 119.950 0.265 0.000 2.120 88 F HA -0.095 4.432 4.527 0.000 0.000 0.300 88 F C -0.167 175.752 175.800 0.198 0.000 1.095 88 F CA 1.306 59.404 58.000 0.163 0.000 1.249 88 F CB -2.747 36.258 39.000 0.009 0.000 0.995 88 F HN 0.170 nan 8.300 nan 0.000 0.480 89 P HA -0.070 nan 4.420 nan 0.000 0.221 89 P C 1.360 178.781 177.300 0.201 0.000 1.145 89 P CA 1.712 64.945 63.100 0.220 0.000 0.795 89 P CB -0.177 31.619 31.700 0.160 0.000 0.775 90 G N -2.782 106.149 108.800 0.218 0.000 3.502 90 G HA2 -0.038 3.922 3.960 0.000 0.000 0.267 90 G HA3 -0.038 3.922 3.960 0.000 0.000 0.267 90 G C 0.750 175.776 174.900 0.210 0.000 1.090 90 G CA -0.271 44.930 45.100 0.168 0.000 0.795 90 G HN 0.072 nan 8.290 nan 0.000 0.535 91 F N 1.281 121.310 119.950 0.131 0.000 2.134 91 F HA -0.054 4.473 4.527 0.000 0.000 0.299 91 F C 2.117 177.987 175.800 0.116 0.000 1.097 91 F CA 1.703 59.795 58.000 0.154 0.000 1.264 91 F CB 0.156 39.289 39.000 0.222 0.000 1.001 91 F HN 0.259 nan 8.300 nan 0.000 0.479 92 D N -0.773 119.743 120.400 0.193 0.000 2.117 92 D HA -0.172 4.468 4.640 0.000 0.000 0.197 92 D C 2.119 178.421 176.300 0.003 0.000 0.987 92 D CA 1.093 55.141 54.000 0.081 0.000 0.829 92 D CB -0.062 40.801 40.800 0.105 0.000 0.961 92 D HN 0.181 nan 8.370 nan 0.000 0.460 93 Q N -0.254 119.556 119.800 0.017 0.000 2.084 93 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 93 Q C 2.264 178.230 176.000 -0.056 0.000 0.978 93 Q CA 0.600 56.397 55.803 -0.011 0.000 0.844 93 Q CB -0.598 28.143 28.738 0.006 0.000 0.898 93 Q HN 0.349 nan 8.270 nan 0.000 0.426 94 L N 0.465 121.632 121.223 -0.093 0.000 1.994 94 L HA -0.138 4.202 4.340 0.000 0.000 0.208 94 L C 2.293 179.049 176.870 -0.190 0.000 1.071 94 L CA 1.726 56.471 54.840 -0.157 0.000 0.745 94 L CB -0.644 41.294 42.059 -0.202 0.000 0.892 94 L HN 0.165 nan 8.230 nan 0.000 0.431 95 V N -4.891 114.856 119.914 -0.278 0.000 2.725 95 V HA 0.025 4.145 4.120 0.000 0.000 0.247 95 V C 2.091 178.125 176.094 -0.101 0.000 1.058 95 V CA 1.495 63.664 62.300 -0.218 0.000 1.080 95 V CB -0.305 31.322 31.823 -0.327 0.000 0.713 95 V HN 0.371 nan 8.190 nan 0.000 0.465 96 S N -0.472 115.185 115.700 -0.071 0.000 2.421 96 S HA 0.025 4.496 4.470 0.000 0.000 0.224 96 S C 1.990 176.581 174.600 -0.016 0.000 1.035 96 S CA 1.004 59.191 58.200 -0.022 0.000 0.953 96 S CB -0.086 63.114 63.200 0.000 0.000 0.810 96 S HN 0.603 nan 8.310 nan 0.000 0.497 97 Q N 0.441 120.224 119.800 -0.028 0.000 2.263 97 Q HA 0.186 4.526 4.340 0.000 0.000 0.196 97 Q C 2.469 178.455 176.000 -0.023 0.000 0.965 97 Q CA 0.733 56.522 55.803 -0.023 0.000 0.851 97 Q CB -0.793 27.928 28.738 -0.029 0.000 0.948 97 Q HN 0.339 nan 8.270 nan 0.000 0.516 98 V N 1.831 121.722 119.914 -0.039 0.000 2.220 98 V HA -0.264 3.857 4.120 0.000 0.000 0.246 98 V C 2.445 178.522 176.094 -0.028 0.000 1.049 98 V CA 2.215 64.492 62.300 -0.039 0.000 1.003 98 V CB -1.277 30.507 31.823 -0.065 0.000 0.634 98 V HN 0.367 nan 8.190 nan 0.000 0.444 99 A N -0.344 122.449 122.820 -0.045 0.000 1.940 99 A HA -0.251 4.069 4.320 0.000 0.000 0.219 99 A C 2.154 179.735 177.584 -0.005 0.000 1.176 99 A CA 2.186 54.202 52.037 -0.035 0.000 0.631 99 A CB -0.401 18.565 19.000 -0.056 0.000 0.814 99 A HN 0.627 nan 8.150 nan 0.000 0.446 100 K N -1.084 119.324 120.400 0.015 0.000 2.358 100 K HA 0.242 4.562 4.320 0.000 0.000 0.197 100 K C 1.422 178.088 176.600 0.110 0.000 1.025 100 K CA -0.067 56.264 56.287 0.072 0.000 1.104 100 K CB 0.095 32.638 32.500 0.071 0.000 0.855 100 K HN 0.322 nan 8.250 nan 0.000 0.531 101 L N 2.101 123.368 121.223 0.073 0.000 1.990 101 L HA -0.201 4.140 4.340 0.000 0.000 0.213 101 L C 2.354 179.302 176.870 0.131 0.000 1.072 101 L CA 1.868 56.760 54.840 0.087 0.000 0.755 101 L CB -0.365 41.732 42.059 0.063 0.000 0.889 101 L HN 0.099 nan 8.230 nan 0.000 0.432 102 R N -2.165 118.409 120.500 0.124 0.000 2.081 102 R HA -0.250 4.090 4.340 0.000 0.000 0.235 102 R C 2.409 178.790 176.300 0.136 0.000 1.131 102 R CA 1.942 58.114 56.100 0.120 0.000 0.960 102 R CB -0.636 29.722 30.300 0.097 0.000 0.856 102 R HN 0.489 nan 8.270 nan 0.000 0.436 103 Y N 1.750 122.066 120.300 0.026 0.000 2.114 103 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 103 Y C 2.493 178.409 175.900 0.028 0.000 1.143 103 Y CA 2.383 60.495 58.100 0.019 0.000 1.135 103 Y CB -0.230 38.236 38.460 0.011 0.000 0.980 103 Y HN 0.115 nan 8.280 nan 0.000 0.499 104 R N -0.242 120.324 120.500 0.111 0.000 2.189 104 R HA -0.063 4.277 4.340 0.000 0.000 0.223 104 R C 1.672 177.976 176.300 0.007 0.000 1.092 104 R CA 1.500 57.615 56.100 0.026 0.000 0.989 104 R CB -0.882 29.470 30.300 0.086 0.000 0.876 104 R HN 0.372 nan 8.270 nan 0.000 0.457 105 S N -0.624 115.112 115.700 0.059 0.000 2.605 105 S HA 0.229 4.699 4.470 0.000 0.000 0.217 105 S C 1.245 175.849 174.600 0.007 0.000 0.958 105 S CA -0.083 58.181 58.200 0.107 0.000 0.919 105 S CB 0.464 63.850 63.200 0.310 0.000 0.780 105 S HN 0.628 nan 8.310 nan 0.000 0.507 106 G N 0.846 109.605 108.800 -0.067 0.000 2.203 106 G HA2 0.017 3.977 3.960 0.000 0.000 0.263 106 G HA3 0.017 3.977 3.960 0.000 0.000 0.263 106 G C 1.070 175.927 174.900 -0.073 0.000 1.012 106 G CA 0.331 45.371 45.100 -0.100 0.000 0.749 106 G HN 1.880 nan 8.290 nan 0.000 0.512 107 G N -1.626 107.150 108.800 -0.040 0.000 2.176 107 G HA2 -0.323 3.638 3.960 0.000 0.000 0.253 107 G HA3 -0.323 3.638 3.960 0.000 0.000 0.253 107 G C 1.027 175.871 174.900 -0.093 0.000 0.979 107 G CA 1.266 46.343 45.100 -0.039 0.000 0.641 107 G HN 0.899 nan 8.290 nan 0.000 0.530 108 Q N -1.307 118.402 119.800 -0.152 0.000 2.167 108 Q HA 0.180 4.520 4.340 0.000 0.000 0.202 108 Q C 0.312 175.942 176.000 -0.618 0.000 0.970 108 Q CA 0.897 56.463 55.803 -0.396 0.000 0.855 108 Q CB 0.141 28.578 28.738 -0.502 0.000 0.911 108 Q HN 0.576 nan 8.270 nan 0.000 0.438 109 F N -0.124 119.820 119.950 -0.011 0.000 2.532 109 F HA 0.342 4.869 4.527 0.000 0.000 0.321 109 F C 0.301 176.099 175.800 -0.003 0.000 1.089 109 F CA -0.913 57.084 58.000 -0.006 0.000 0.926 109 F CB 1.963 40.963 39.000 0.000 0.000 1.168 109 F HN -0.233 nan 8.300 nan 0.000 0.459 110 T N -1.058 113.605 114.554 0.181 0.000 2.907 110 T HA 0.831 5.182 4.350 0.000 0.000 0.290 110 T C -0.816 173.931 174.700 0.079 0.000 1.066 110 T CA -1.001 61.157 62.100 0.096 0.000 1.012 110 T CB 1.903 70.797 68.868 0.043 0.000 1.184 110 T HN 0.805 nan 8.240 nan 0.000 0.522 111 A N 2.373 125.219 122.820 0.044 0.000 3.204 111 A HA 0.564 4.884 4.320 0.000 0.000 0.327 111 A C -2.545 175.040 177.584 0.001 0.000 0.998 111 A CA -1.542 50.508 52.037 0.022 0.000 0.891 111 A CB 0.260 19.267 19.000 0.012 0.000 1.061 111 A HN 0.656 nan 8.150 nan 0.000 0.478 112 P HA 0.298 nan 4.420 nan 0.000 0.237 112 P C -0.785 176.497 177.300 -0.029 0.000 1.788 112 P CA 0.127 63.217 63.100 -0.018 0.000 1.061 112 P CB -0.340 31.349 31.700 -0.019 0.000 1.967 113 L N 0.570 121.772 121.223 -0.034 0.000 2.350 113 L HA 0.804 5.145 4.340 0.000 0.000 0.260 113 L C -0.917 175.918 176.870 -0.058 0.000 1.015 113 L CA -1.211 53.602 54.840 -0.046 0.000 0.821 113 L CB 1.750 43.785 42.059 -0.039 0.000 1.370 113 L HN -0.224 nan 8.230 nan 0.000 0.416 114 V N 1.732 121.604 119.914 -0.070 0.000 2.540 114 V HA 0.636 4.756 4.120 0.000 0.000 0.302 114 V C -0.553 175.501 176.094 -0.066 0.000 1.035 114 V CA -0.581 61.672 62.300 -0.077 0.000 0.873 114 V CB 1.981 33.729 31.823 -0.125 0.000 0.992 114 V HN 0.628 nan 8.190 nan 0.000 0.428 115 V N 5.730 125.610 119.914 -0.057 0.000 2.326 115 V HA 0.466 4.586 4.120 0.000 0.000 0.281 115 V C 0.228 176.321 176.094 -0.003 0.000 1.015 115 V CA -0.673 61.595 62.300 -0.055 0.000 0.823 115 V CB 1.133 32.887 31.823 -0.114 0.000 1.009 115 V HN 0.799 nan 8.190 nan 0.000 0.436 116 R N 5.582 126.099 120.500 0.028 0.000 2.457 116 R HA 0.879 5.219 4.340 0.000 0.000 0.284 116 R C -0.347 176.001 176.300 0.080 0.000 1.024 116 R CA -0.401 55.765 56.100 0.109 0.000 1.025 116 R CB 1.462 31.816 30.300 0.090 0.000 1.063 116 R HN 0.835 nan 8.270 nan 0.000 0.493 117 M N -0.169 119.486 119.600 0.092 0.000 2.333 117 M HA 0.431 4.911 4.480 0.000 0.000 0.286 117 M C -3.005 173.290 176.300 -0.009 0.000 1.113 117 M CA -2.401 52.927 55.300 0.046 0.000 0.959 117 M CB 2.648 35.278 32.600 0.050 0.000 1.776 117 M HN 0.178 nan 8.290 nan 0.000 0.492 118 P HA 0.449 nan 4.420 nan 0.000 0.279 118 P C -0.898 176.294 177.300 -0.180 0.000 1.239 118 P CA -0.023 62.936 63.100 -0.235 0.000 0.789 118 P CB 1.391 32.860 31.700 -0.384 0.000 0.933 119 S N 0.863 116.438 115.700 -0.209 0.000 2.880 119 S HA 0.867 5.337 4.470 0.000 0.000 0.308 119 S C -0.140 174.383 174.600 -0.129 0.000 1.195 119 S CA -0.274 57.862 58.200 -0.106 0.000 0.866 119 S CB 0.771 63.946 63.200 -0.041 0.000 1.254 119 S HN 0.827 nan 8.310 nan 0.000 0.571 120 G N -0.889 107.867 108.800 -0.074 0.000 2.755 120 G HA2 0.387 4.348 3.960 0.000 0.000 0.686 120 G HA3 0.387 4.348 3.960 0.000 0.000 0.686 120 G C 0.237 175.057 174.900 -0.133 0.000 1.427 120 G CA -0.149 44.908 45.100 -0.072 0.000 0.873 120 G HN 1.576 nan 8.290 nan 0.000 0.580 121 G N -0.993 107.742 108.800 -0.110 0.000 2.630 121 G HA2 0.725 4.686 3.960 0.000 0.000 0.223 121 G HA3 0.725 4.686 3.960 0.000 0.000 0.223 121 G C 1.592 176.451 174.900 -0.068 0.000 1.434 121 G CA 1.029 45.947 45.100 -0.305 0.000 1.057 121 G HN 2.645 nan 8.290 nan 0.000 0.570 122 G N -2.545 106.282 108.800 0.044 0.000 2.148 122 G HA2 -0.070 3.891 3.960 0.000 0.000 0.254 122 G HA3 -0.070 3.891 3.960 0.000 0.000 0.254 122 G C 0.678 175.599 174.900 0.035 0.000 0.981 122 G CA 1.167 46.310 45.100 0.072 0.000 0.670 122 G HN 1.974 nan 8.290 nan 0.000 0.528 123 V N -3.977 115.944 119.914 0.012 0.000 3.078 123 V HA 0.660 4.781 4.120 0.000 0.000 0.344 123 V C 0.977 177.129 176.094 0.097 0.000 1.409 123 V CA 0.450 62.788 62.300 0.064 0.000 1.146 123 V CB -0.047 31.831 31.823 0.092 0.000 1.126 123 V HN 0.480 nan 8.190 nan 0.000 0.513 124 R N 0.885 121.422 120.500 0.062 0.000 3.416 124 R HA -0.173 4.167 4.340 0.000 0.000 0.263 124 R C 1.378 177.832 176.300 0.257 0.000 1.053 124 R CA 0.880 57.036 56.100 0.093 0.000 0.705 124 R CB -1.666 28.681 30.300 0.079 0.000 1.124 124 R HN 0.848 nan 8.270 nan 0.000 0.444 125 G N -0.594 108.286 108.800 0.133 0.000 2.985 125 G HA2 0.365 4.325 3.960 0.000 0.000 0.209 125 G HA3 0.365 4.325 3.960 0.000 0.000 0.209 125 G C 1.082 176.060 174.900 0.131 0.000 1.165 125 G CA 0.464 45.663 45.100 0.165 0.000 0.776 125 G HN 0.765 nan 8.290 nan 0.000 0.541 126 G N 0.287 109.232 108.800 0.240 0.000 2.578 126 G HA2 -0.371 3.589 3.960 0.000 0.000 0.275 126 G HA3 -0.371 3.589 3.960 0.000 0.000 0.275 126 G C 0.752 175.829 174.900 0.294 0.000 1.271 126 G CA 0.556 45.844 45.100 0.313 0.000 0.941 126 G HN 0.347 nan 8.290 nan 0.000 0.564 127 H N -0.294 118.833 119.070 0.094 0.000 2.353 127 H HA 0.037 4.593 4.556 0.000 0.000 0.300 127 H C 2.081 177.329 175.328 -0.135 0.000 1.090 127 H CA 2.113 58.185 56.048 0.039 0.000 1.327 127 H CB -0.222 29.622 29.762 0.137 0.000 1.383 127 H HN 0.619 nan 8.280 nan 0.000 0.508 128 H N -1.328 117.800 119.070 0.096 0.000 2.512 128 H HA 0.200 4.756 4.556 0.000 0.000 0.276 128 H C 0.083 175.394 175.328 -0.028 0.000 1.126 128 H CA 0.067 56.115 56.048 -0.001 0.000 1.060 128 H CB 0.383 30.175 29.762 0.049 0.000 1.646 128 H HN 0.236 nan 8.280 nan 0.000 0.571 129 H N -1.641 117.336 119.070 -0.156 0.000 2.904 129 H HA 0.367 4.923 4.556 0.000 0.000 0.242 129 H C 0.501 175.790 175.328 -0.065 0.000 1.193 129 H CA -0.428 55.531 56.048 -0.147 0.000 0.946 129 H CB 0.921 30.580 29.762 -0.171 0.000 2.135 129 H HN 0.104 nan 8.280 nan 0.000 0.652 130 S N -1.060 114.582 115.700 -0.096 0.000 2.617 130 S HA 0.079 4.549 4.470 0.000 0.000 0.278 130 S C 0.598 175.045 174.600 -0.255 0.000 1.082 130 S CA -0.420 57.553 58.200 -0.379 0.000 1.228 130 S CB 1.279 63.795 63.200 -1.141 0.000 1.130 130 S HN 0.242 nan 8.310 nan 0.000 0.621 131 Q N 1.657 121.398 119.800 -0.098 0.000 2.414 131 Q HA 0.228 4.568 4.340 0.000 0.000 0.288 131 Q C -0.614 175.408 176.000 0.036 0.000 1.086 131 Q CA 0.509 56.317 55.803 0.009 0.000 0.943 131 Q CB 0.311 29.073 28.738 0.040 0.000 1.282 131 Q HN 0.098 nan 8.270 nan 0.000 0.438 132 S N 2.487 118.234 115.700 0.078 0.000 2.158 132 S HA 0.190 4.660 4.470 0.000 0.000 0.160 132 S C -2.005 172.628 174.600 0.055 0.000 1.693 132 S CA -0.871 57.373 58.200 0.074 0.000 1.251 132 S CB 0.934 64.191 63.200 0.094 0.000 1.153 132 S HN 0.509 nan 8.310 nan 0.000 0.439 133 P HA -0.045 nan 4.420 nan 0.000 0.247 133 P C 1.267 178.288 177.300 -0.466 0.000 1.225 133 P CA 0.225 63.282 63.100 -0.071 0.000 0.768 133 P CB 0.177 31.854 31.700 -0.039 0.000 1.020 134 E N 1.104 121.157 120.200 -0.246 0.000 2.169 134 E HA -0.256 4.094 4.350 0.000 0.000 0.202 134 E C 1.789 178.256 176.600 -0.223 0.000 1.016 134 E CA 1.841 58.125 56.400 -0.194 0.000 0.817 134 E CB -1.385 28.282 29.700 -0.054 0.000 0.736 134 E HN 0.237 nan 8.360 nan 0.000 0.462 135 A N 2.265 124.976 122.820 -0.183 0.000 1.908 135 A HA -0.229 4.092 4.320 0.000 0.000 0.218 135 A C 2.099 179.632 177.584 -0.086 0.000 1.181 135 A CA 1.721 53.691 52.037 -0.112 0.000 0.627 135 A CB -0.973 17.925 19.000 -0.169 0.000 0.818 135 A HN 0.356 nan 8.150 nan 0.000 0.445 136 H N -1.244 117.760 119.070 -0.110 0.000 2.387 136 H HA -0.153 4.403 4.556 0.000 0.000 0.299 136 H C 1.868 177.333 175.328 0.228 0.000 1.099 136 H CA 1.879 57.983 56.048 0.093 0.000 1.315 136 H CB -0.388 29.455 29.762 0.136 0.000 1.380 136 H HN 0.607 nan 8.280 nan 0.000 0.513 137 F N -0.163 119.973 119.950 0.309 0.000 2.149 137 F HA -0.049 4.478 4.527 0.000 0.000 0.294 137 F C 2.710 178.574 175.800 0.106 0.000 1.095 137 F CA 0.135 58.229 58.000 0.157 0.000 1.276 137 F CB -1.266 37.785 39.000 0.084 0.000 1.023 137 F HN -0.131 nan 8.300 nan 0.000 0.480 138 V N 0.017 120.080 119.914 0.249 0.000 2.392 138 V HA -0.318 3.803 4.120 0.000 0.000 0.249 138 V C 2.349 178.581 176.094 0.230 0.000 1.059 138 V CA 2.348 64.754 62.300 0.177 0.000 1.051 138 V CB -0.938 30.960 31.823 0.125 0.000 0.658 138 V HN 0.404 nan 8.190 nan 0.000 0.455 139 H N 0.120 119.277 119.070 0.145 0.000 2.524 139 H HA -0.004 4.553 4.556 0.000 0.000 0.282 139 H C 0.812 176.214 175.328 0.123 0.000 1.016 139 H CA 0.976 57.104 56.048 0.133 0.000 1.270 139 H CB -0.163 29.679 29.762 0.134 0.000 1.394 139 H HN 0.382 nan 8.280 nan 0.000 0.568 140 T N 1.968 116.584 114.554 0.103 0.000 2.762 140 T HA 0.530 4.881 4.350 0.000 0.000 0.303 140 T C -0.121 174.565 174.700 -0.022 0.000 0.977 140 T CA -0.041 62.061 62.100 0.004 0.000 0.961 140 T CB 0.565 69.471 68.868 0.062 0.000 0.944 140 T HN 0.489 nan 8.240 nan 0.000 0.481 141 A N 2.482 125.249 122.820 -0.089 0.000 2.546 141 A HA 0.521 4.842 4.320 0.000 0.000 0.243 141 A C 1.552 179.083 177.584 -0.088 0.000 1.063 141 A CA 0.466 52.445 52.037 -0.097 0.000 0.757 141 A CB -0.538 18.359 19.000 -0.170 0.000 0.991 141 A HN 1.428 nan 8.150 nan 0.000 0.503 142 G N 0.975 109.739 108.800 -0.059 0.000 2.211 142 G HA2 -0.146 3.815 3.960 0.000 0.000 0.201 142 G HA3 -0.146 3.815 3.960 0.000 0.000 0.201 142 G C -0.075 174.812 174.900 -0.021 0.000 0.997 142 G CA 0.057 45.134 45.100 -0.039 0.000 0.652 142 G HN 0.843 nan 8.290 nan 0.000 0.500 143 L N 1.007 122.222 121.223 -0.013 0.000 2.322 143 L HA 0.582 4.922 4.340 0.000 0.000 0.281 143 L C 0.353 177.224 176.870 0.002 0.000 1.014 143 L CA -0.888 53.943 54.840 -0.014 0.000 0.815 143 L CB 1.794 43.845 42.059 -0.014 0.000 1.247 143 L HN -0.035 nan 8.230 nan 0.000 0.421 144 K N 2.028 122.423 120.400 -0.009 0.000 2.118 144 K HA 0.645 4.965 4.320 0.000 0.000 0.267 144 K C -1.105 175.490 176.600 -0.008 0.000 0.991 144 K CA -0.606 55.682 56.287 0.001 0.000 0.916 144 K CB 2.158 34.661 32.500 0.005 0.000 1.041 144 K HN 0.254 nan 8.250 nan 0.000 0.455 145 V N 2.984 122.886 119.914 -0.020 0.000 2.483 145 V HA 0.345 4.465 4.120 0.000 0.000 0.297 145 V C -0.719 175.313 176.094 -0.104 0.000 1.027 145 V CA -0.948 61.324 62.300 -0.047 0.000 0.855 145 V CB 1.772 33.568 31.823 -0.045 0.000 0.995 145 V HN 0.432 nan 8.190 nan 0.000 0.424 146 V N 3.267 123.118 119.914 -0.105 0.000 2.656 146 V HA 0.890 5.011 4.120 0.000 0.000 0.307 146 V C 0.033 175.923 176.094 -0.339 0.000 1.051 146 V CA -0.484 61.709 62.300 -0.179 0.000 0.893 146 V CB 2.016 33.800 31.823 -0.064 0.000 0.999 146 V HN 1.017 nan 8.190 nan 0.000 0.426 147 A N 4.390 127.020 122.820 -0.316 0.000 2.466 147 A HA 0.774 5.094 4.320 0.000 0.000 0.291 147 A C -0.532 176.926 177.584 -0.209 0.000 1.234 147 A CA -0.513 51.360 52.037 -0.273 0.000 0.752 147 A CB 1.236 20.171 19.000 -0.108 0.000 1.153 147 A HN 1.227 nan 8.150 nan 0.000 0.458 148 V N 1.110 120.832 119.914 -0.320 0.000 2.904 148 V HA 0.829 4.949 4.120 0.000 0.000 0.305 148 V C 0.670 176.710 176.094 -0.090 0.000 1.067 148 V CA 0.345 62.543 62.300 -0.169 0.000 1.044 148 V CB 1.514 33.236 31.823 -0.169 0.000 1.050 148 V HN 1.269 nan 8.190 nan 0.000 0.475 149 S N -0.530 115.156 115.700 -0.022 0.000 2.817 149 S HA 0.312 4.782 4.470 0.000 0.000 0.262 149 S C 0.448 175.059 174.600 0.018 0.000 1.051 149 S CA 0.340 58.531 58.200 -0.014 0.000 1.185 149 S CB -0.218 62.983 63.200 0.000 0.000 1.152 149 S HN 1.592 nan 8.310 nan 0.000 0.653 150 T N -1.579 113.008 114.554 0.054 0.000 2.900 150 T HA 0.615 4.965 4.350 0.000 0.000 0.303 150 T C -2.895 171.882 174.700 0.128 0.000 1.142 150 T CA -1.572 60.584 62.100 0.093 0.000 1.007 150 T CB 1.702 70.644 68.868 0.124 0.000 1.156 150 T HN -0.280 nan 8.240 nan 0.000 0.490 151 P HA -0.086 nan 4.420 nan 0.000 0.215 151 P C 1.045 178.468 177.300 0.204 0.000 1.153 151 P CA 0.774 63.968 63.100 0.157 0.000 0.853 151 P CB -0.137 31.651 31.700 0.146 0.000 0.788 152 Y N 1.030 121.404 120.300 0.125 0.000 2.128 152 Y HA -0.235 4.316 4.550 0.000 0.000 0.284 152 Y C 1.884 177.918 175.900 0.224 0.000 1.154 152 Y CA 1.814 60.021 58.100 0.179 0.000 1.149 152 Y CB -0.842 37.678 38.460 0.100 0.000 0.976 152 Y HN -0.080 nan 8.280 nan 0.000 0.505 153 D N -0.032 120.489 120.400 0.200 0.000 2.117 153 D HA -0.160 4.480 4.640 0.000 0.000 0.198 153 D C 2.325 178.690 176.300 0.108 0.000 0.982 153 D CA 1.329 55.402 54.000 0.122 0.000 0.828 153 D CB -0.615 40.271 40.800 0.145 0.000 0.967 153 D HN 0.475 nan 8.370 nan 0.000 0.464 154 A N 1.538 124.442 122.820 0.139 0.000 1.903 154 A HA -0.279 4.041 4.320 0.000 0.000 0.219 154 A C 2.121 179.788 177.584 0.138 0.000 1.191 154 A CA 2.260 54.426 52.037 0.214 0.000 0.638 154 A CB -0.584 18.526 19.000 0.183 0.000 0.823 154 A HN 0.222 nan 8.150 nan 0.000 0.451 155 K N -0.982 119.426 120.400 0.013 0.000 2.031 155 K HA -0.045 4.275 4.320 0.000 0.000 0.205 155 K C 2.116 178.547 176.600 -0.282 0.000 1.049 155 K CA 1.361 57.566 56.287 -0.138 0.000 0.939 155 K CB -0.625 31.774 32.500 -0.168 0.000 0.717 155 K HN 0.345 nan 8.250 nan 0.000 0.438 156 G N 1.513 110.127 108.800 -0.311 0.000 2.440 156 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 156 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 156 G C 1.500 176.327 174.900 -0.121 0.000 1.154 156 G CA 0.854 45.768 45.100 -0.310 0.000 0.767 156 G HN 0.244 nan 8.290 nan 0.000 0.552 157 L N -0.519 120.712 121.223 0.012 0.000 2.179 157 L HA 0.123 4.463 4.340 0.000 0.000 0.208 157 L C 2.592 179.494 176.870 0.054 0.000 1.096 157 L CA 0.027 54.938 54.840 0.118 0.000 0.779 157 L CB -0.233 41.983 42.059 0.262 0.000 0.922 157 L HN 0.189 nan 8.230 nan 0.000 0.443 158 L N 0.161 121.308 121.223 -0.128 0.000 2.056 158 L HA -0.156 4.184 4.340 0.000 0.000 0.207 158 L C 2.408 179.080 176.870 -0.330 0.000 1.078 158 L CA 1.781 56.287 54.840 -0.556 0.000 0.749 158 L CB -0.455 41.217 42.059 -0.645 0.000 0.901 158 L HN 0.072 nan 8.230 nan 0.000 0.433 159 K N -0.594 119.659 120.400 -0.245 0.000 2.097 159 K HA -0.086 4.234 4.320 0.000 0.000 0.206 159 K C 2.086 178.594 176.600 -0.154 0.000 1.049 159 K CA 1.270 57.431 56.287 -0.209 0.000 0.933 159 K CB -0.371 31.983 32.500 -0.243 0.000 0.717 159 K HN 0.446 nan 8.250 nan 0.000 0.442 160 A N 1.610 124.358 122.820 -0.121 0.000 1.902 160 A HA -0.113 4.208 4.320 0.000 0.000 0.217 160 A C 2.402 179.947 177.584 -0.064 0.000 1.181 160 A CA 1.808 53.805 52.037 -0.066 0.000 0.623 160 A CB -0.747 18.241 19.000 -0.020 0.000 0.818 160 A HN 0.321 nan 8.150 nan 0.000 0.443 161 A N 0.113 122.884 122.820 -0.082 0.000 1.883 161 A HA -0.122 4.198 4.320 0.000 0.000 0.217 161 A C 2.098 179.618 177.584 -0.105 0.000 1.186 161 A CA 1.597 53.585 52.037 -0.081 0.000 0.624 161 A CB -0.686 18.238 19.000 -0.126 0.000 0.822 161 A HN 0.504 nan 8.150 nan 0.000 0.444 162 I N -0.998 119.483 120.570 -0.148 0.000 2.335 162 I HA -0.260 3.910 4.170 0.000 0.000 0.251 162 I C 2.580 178.640 176.117 -0.095 0.000 1.129 162 I CA 1.327 62.548 61.300 -0.132 0.000 1.402 162 I CB -0.288 37.618 38.000 -0.156 0.000 1.069 162 I HN 0.312 nan 8.210 nan 0.000 0.424 163 R N -0.130 120.320 120.500 -0.084 0.000 2.246 163 R HA 0.024 4.364 4.340 0.000 0.000 0.199 163 R C 0.641 176.913 176.300 -0.046 0.000 0.984 163 R CA 0.064 56.127 56.100 -0.062 0.000 1.015 163 R CB -0.096 30.169 30.300 -0.058 0.000 0.930 163 R HN 0.227 nan 8.270 nan 0.000 0.475 164 D N 1.308 121.682 120.400 -0.043 0.000 2.389 164 D HA -0.040 4.600 4.640 0.000 0.000 0.247 164 D C 0.598 176.881 176.300 -0.028 0.000 1.128 164 D CA 0.266 54.249 54.000 -0.028 0.000 0.884 164 D CB 1.142 41.929 40.800 -0.021 0.000 1.194 164 D HN -0.006 nan 8.370 nan 0.000 0.441 165 E N 1.831 122.019 120.200 -0.020 0.000 2.371 165 E HA -0.014 4.336 4.350 0.000 0.000 0.194 165 E C -0.119 176.475 176.600 -0.010 0.000 1.012 165 E CA 0.472 56.862 56.400 -0.016 0.000 0.860 165 E CB 0.222 29.915 29.700 -0.013 0.000 0.811 165 E HN 0.509 nan 8.360 nan 0.000 0.502 166 D N 1.894 122.288 120.400 -0.009 0.000 2.264 166 D HA 0.193 4.833 4.640 0.000 0.000 0.249 166 D C -2.368 173.924 176.300 -0.014 0.000 1.070 166 D CA -1.790 52.207 54.000 -0.006 0.000 0.912 166 D CB 1.018 41.817 40.800 -0.002 0.000 1.193 166 D HN -0.145 nan 8.370 nan 0.000 0.427 167 P HA 0.025 nan 4.420 nan 0.000 0.267 167 P C -0.617 176.661 177.300 -0.035 0.000 1.205 167 P CA -0.021 63.059 63.100 -0.033 0.000 0.765 167 P CB 0.650 32.326 31.700 -0.039 0.000 0.828 168 V N 5.095 124.986 119.914 -0.038 0.000 2.487 168 V HA 0.241 4.361 4.120 0.000 0.000 0.298 168 V C -0.000 176.075 176.094 -0.032 0.000 1.028 168 V CA -0.712 61.577 62.300 -0.017 0.000 0.860 168 V CB 2.328 34.163 31.823 0.020 0.000 0.991 168 V HN 0.181 nan 8.190 nan 0.000 0.427 169 V N 5.458 125.334 119.914 -0.063 0.000 2.350 169 V HA 0.375 4.495 4.120 0.000 0.000 0.276 169 V C -0.537 175.567 176.094 0.018 0.000 1.028 169 V CA -0.307 61.914 62.300 -0.131 0.000 0.860 169 V CB 1.111 32.691 31.823 -0.405 0.000 0.990 169 V HN 0.708 nan 8.190 nan 0.000 0.453 170 F N 6.611 126.497 119.950 -0.105 0.000 2.308 170 F HA 0.616 5.143 4.527 0.000 0.000 0.370 170 F C -0.354 175.420 175.800 -0.043 0.000 1.100 170 F CA -0.661 57.301 58.000 -0.064 0.000 1.108 170 F CB 0.885 39.851 39.000 -0.058 0.000 1.293 170 F HN 0.287 nan 8.300 nan 0.000 0.478 171 L N 5.416 126.495 121.223 -0.241 0.000 2.292 171 L HA 0.349 4.689 4.340 0.000 0.000 0.284 171 L C -0.444 176.239 176.870 -0.312 0.000 1.065 171 L CA -0.017 54.722 54.840 -0.169 0.000 0.806 171 L CB 1.280 43.296 42.059 -0.071 0.000 1.175 171 L HN 0.483 nan 8.230 nan 0.000 0.431 172 E N 4.519 124.584 120.200 -0.225 0.000 2.207 172 E HA 0.301 4.651 4.350 0.000 0.000 0.250 172 E C -2.432 173.881 176.600 -0.478 0.000 0.890 172 E CA -2.020 54.193 56.400 -0.312 0.000 0.749 172 E CB 0.989 30.591 29.700 -0.162 0.000 1.193 172 E HN 0.303 nan 8.360 nan 0.000 0.423 173 P HA -0.126 nan 4.420 nan 0.000 0.260 173 P C 0.495 177.418 177.300 -0.628 0.000 1.207 173 P CA 0.277 63.151 63.100 -0.378 0.000 0.780 173 P CB 0.385 31.944 31.700 -0.235 0.000 0.789 174 K N 6.030 126.019 120.400 -0.686 0.000 2.209 174 K HA -0.186 4.134 4.320 0.000 0.000 0.204 174 K C 1.482 177.854 176.600 -0.380 0.000 1.048 174 K CA 1.058 56.832 56.287 -0.855 0.000 0.940 174 K CB -0.201 31.896 32.500 -0.672 0.000 0.729 174 K HN 0.322 nan 8.250 nan 0.000 0.451 175 R N 1.162 121.525 120.500 -0.229 0.000 2.280 175 R HA -0.001 4.339 4.340 0.000 0.000 0.207 175 R C 1.425 177.680 176.300 -0.075 0.000 1.043 175 R CA 0.858 56.905 56.100 -0.089 0.000 1.006 175 R CB -0.338 29.927 30.300 -0.058 0.000 0.885 175 R HN 0.254 nan 8.270 nan 0.000 0.467 176 L N -0.403 120.726 121.223 -0.156 0.000 2.640 176 L HA 0.198 4.538 4.340 0.000 0.000 0.230 176 L C 1.094 177.946 176.870 -0.031 0.000 1.123 176 L CA -0.344 54.441 54.840 -0.092 0.000 0.900 176 L CB -0.153 41.836 42.059 -0.116 0.000 1.146 176 L HN -0.039 nan 8.230 nan 0.000 0.484 177 Y N 1.561 121.816 120.300 -0.074 0.000 2.193 177 Y HA -0.214 4.337 4.550 0.000 0.000 0.285 177 Y C 2.004 177.903 175.900 -0.002 0.000 1.166 177 Y CA 1.401 59.465 58.100 -0.060 0.000 1.181 177 Y CB -0.071 38.325 38.460 -0.107 0.000 0.976 177 Y HN 0.142 nan 8.280 nan 0.000 0.520 178 R N -1.628 118.979 120.500 0.180 0.000 2.549 178 R HA 0.120 4.460 4.340 0.000 0.000 0.399 178 R C 1.730 178.080 176.300 0.083 0.000 0.964 178 R CA 0.684 56.855 56.100 0.119 0.000 1.173 178 R CB 0.128 30.494 30.300 0.109 0.000 1.535 178 R HN 0.158 nan 8.270 nan 0.000 0.551 179 S N -0.363 115.379 115.700 0.070 0.000 2.440 179 S HA -0.057 4.413 4.470 0.000 0.000 0.238 179 S C 0.869 175.495 174.600 0.042 0.000 1.010 179 S CA 0.686 58.914 58.200 0.047 0.000 0.972 179 S CB 0.102 63.318 63.200 0.027 0.000 0.774 179 S HN 0.119 nan 8.310 nan 0.000 0.501 180 V N 0.100 120.044 119.914 0.049 0.000 3.098 180 V HA 0.435 4.555 4.120 0.000 0.000 0.294 180 V C -1.971 174.156 176.094 0.054 0.000 1.351 180 V CA -1.101 61.226 62.300 0.045 0.000 0.999 180 V CB 2.216 34.061 31.823 0.037 0.000 1.104 180 V HN 0.265 nan 8.190 nan 0.000 0.438 181 K N 4.446 124.875 120.400 0.048 0.000 2.265 181 K HA 0.584 4.904 4.320 0.000 0.000 0.267 181 K C -0.716 175.914 176.600 0.051 0.000 0.994 181 K CA -0.411 55.907 56.287 0.052 0.000 0.860 181 K CB 2.215 34.742 32.500 0.045 0.000 1.099 181 K HN 0.787 nan 8.250 nan 0.000 0.448 182 E N 1.989 122.228 120.200 0.065 0.000 2.359 182 E HA 0.111 4.462 4.350 0.000 0.000 0.266 182 E C -1.243 175.404 176.600 0.078 0.000 0.920 182 E CA -0.769 55.669 56.400 0.064 0.000 0.788 182 E CB 1.690 31.436 29.700 0.077 0.000 1.279 182 E HN 0.366 nan 8.360 nan 0.000 0.438 183 E N 1.546 121.781 120.200 0.057 0.000 2.265 183 E HA 0.185 4.535 4.350 0.000 0.000 0.272 183 E C -1.549 175.136 176.600 0.143 0.000 1.067 183 E CA -0.028 56.410 56.400 0.064 0.000 0.900 183 E CB 0.741 30.447 29.700 0.009 0.000 1.017 183 E HN 0.206 nan 8.360 nan 0.000 0.431 184 V N 8.257 128.276 119.914 0.175 0.000 2.380 184 V HA 0.325 4.445 4.120 0.000 0.000 0.286 184 V C -2.204 174.034 176.094 0.241 0.000 1.015 184 V CA -2.095 60.371 62.300 0.278 0.000 0.834 184 V CB 1.624 33.593 31.823 0.242 0.000 1.009 184 V HN 0.751 nan 8.190 nan 0.000 0.428 185 P HA 0.047 nan 4.420 nan 0.000 0.262 185 P C 0.769 178.222 177.300 0.256 0.000 1.182 185 P CA 0.287 63.513 63.100 0.209 0.000 0.761 185 P CB 0.697 32.473 31.700 0.126 0.000 0.795 186 E N 2.378 122.672 120.200 0.156 0.000 2.152 186 E HA -0.108 4.242 4.350 0.000 0.000 0.192 186 E C 0.600 177.271 176.600 0.119 0.000 0.983 186 E CA 0.733 57.203 56.400 0.118 0.000 0.818 186 E CB -0.094 29.652 29.700 0.078 0.000 0.758 186 E HN 0.688 nan 8.360 nan 0.000 0.467 187 E N 1.553 121.838 120.200 0.141 0.000 2.425 187 E HA 0.013 4.364 4.350 0.000 0.000 0.258 187 E C -0.415 176.281 176.600 0.161 0.000 1.151 187 E CA -0.272 56.205 56.400 0.130 0.000 0.958 187 E CB 0.360 30.134 29.700 0.124 0.000 0.968 187 E HN -0.237 nan 8.360 nan 0.000 0.451 188 D N 0.749 121.207 120.400 0.096 0.000 2.343 188 D HA 0.173 4.813 4.640 0.000 0.000 0.255 188 D C -1.419 174.949 176.300 0.114 0.000 1.187 188 D CA -0.054 53.968 54.000 0.038 0.000 0.875 188 D CB 0.216 41.020 40.800 0.007 0.000 1.136 188 D HN 0.441 nan 8.370 nan 0.000 0.469 189 Y N 0.443 120.729 120.300 -0.022 0.000 2.581 189 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 189 Y C -1.025 174.840 175.900 -0.058 0.000 1.108 189 Y CA -1.077 57.008 58.100 -0.025 0.000 1.033 189 Y CB 0.777 39.232 38.460 -0.008 0.000 1.318 189 Y HN 0.279 nan 8.280 nan 0.000 0.459 190 T N 0.994 115.579 114.554 0.052 0.000 2.888 190 T HA 0.846 5.196 4.350 0.000 0.000 0.288 190 T C -1.239 173.525 174.700 0.107 0.000 1.063 190 T CA -0.978 61.096 62.100 -0.043 0.000 1.010 190 T CB 1.898 70.742 68.868 -0.040 0.000 1.214 190 T HN 0.836 nan 8.240 nan 0.000 0.533 191 L N 1.149 122.404 121.223 0.054 0.000 2.371 191 L HA 0.598 4.938 4.340 0.000 0.000 0.262 191 L C -2.368 174.542 176.870 0.067 0.000 1.006 191 L CA -2.650 52.247 54.840 0.094 0.000 0.818 191 L CB 2.815 44.933 42.059 0.098 0.000 1.354 191 L HN 0.581 nan 8.230 nan 0.000 0.415 192 P HA 0.217 nan 4.420 nan 0.000 0.282 192 P C -0.630 176.705 177.300 0.059 0.000 1.262 192 P CA -0.048 63.087 63.100 0.058 0.000 0.773 192 P CB 0.810 32.545 31.700 0.058 0.000 0.879 193 I N 2.588 123.187 120.570 0.048 0.000 2.471 193 I HA 0.255 4.426 4.170 0.000 0.000 0.286 193 I C 1.519 177.664 176.117 0.047 0.000 1.079 193 I CA 0.879 62.210 61.300 0.050 0.000 1.398 193 I CB 0.263 38.288 38.000 0.043 0.000 1.403 193 I HN 0.745 nan 8.210 nan 0.000 0.530 194 G N 4.606 113.440 108.800 0.056 0.000 2.184 194 G HA2 -0.164 3.796 3.960 0.000 0.000 0.206 194 G HA3 -0.164 3.796 3.960 0.000 0.000 0.206 194 G C 0.005 174.952 174.900 0.079 0.000 0.995 194 G CA -0.602 44.536 45.100 0.063 0.000 0.651 194 G HN 0.443 nan 8.290 nan 0.000 0.511 195 K N 0.847 121.295 120.400 0.080 0.000 2.323 195 K HA 0.787 5.107 4.320 0.000 0.000 0.259 195 K C 0.559 177.218 176.600 0.098 0.000 0.947 195 K CA 0.185 56.524 56.287 0.086 0.000 0.819 195 K CB 1.818 34.363 32.500 0.074 0.000 1.109 195 K HN 0.518 nan 8.250 nan 0.000 0.429 196 A N 1.805 124.691 122.820 0.109 0.000 2.280 196 A HA 0.722 5.043 4.320 0.000 0.000 0.268 196 A C -0.479 177.160 177.584 0.092 0.000 1.111 196 A CA -0.219 51.884 52.037 0.110 0.000 0.814 196 A CB 0.394 19.470 19.000 0.125 0.000 1.093 196 A HN 0.688 nan 8.150 nan 0.000 0.498 197 A N 0.106 122.978 122.820 0.087 0.000 2.398 197 A HA 0.576 4.896 4.320 0.000 0.000 0.301 197 A C -0.837 176.782 177.584 0.058 0.000 1.041 197 A CA -0.522 51.560 52.037 0.074 0.000 0.711 197 A CB 0.820 19.872 19.000 0.087 0.000 1.240 197 A HN 0.661 nan 8.150 nan 0.000 0.420 198 L N 3.367 124.616 121.223 0.043 0.000 2.369 198 L HA 0.264 4.604 4.340 0.000 0.000 0.279 198 L C 1.039 177.922 176.870 0.021 0.000 1.108 198 L CA 0.183 55.040 54.840 0.029 0.000 0.852 198 L CB 0.722 42.793 42.059 0.021 0.000 1.169 198 L HN 0.807 nan 8.230 nan 0.000 0.452 199 R N 2.794 123.306 120.500 0.019 0.000 2.189 199 R HA 0.171 4.511 4.340 0.000 0.000 0.203 199 R C 0.526 176.827 176.300 0.002 0.000 1.012 199 R CA 0.313 56.419 56.100 0.011 0.000 1.015 199 R CB 0.237 30.544 30.300 0.013 0.000 0.938 199 R HN 0.518 nan 8.270 nan 0.000 0.472 200 R N 0.420 120.921 120.500 0.003 0.000 2.561 200 R HA 0.171 4.512 4.340 0.000 0.000 0.266 200 R C -1.549 174.751 176.300 -0.000 0.000 1.091 200 R CA -0.363 55.736 56.100 -0.001 0.000 0.927 200 R CB 1.693 31.990 30.300 -0.004 0.000 1.240 200 R HN -0.074 nan 8.270 nan 0.000 0.449 201 E N 1.631 121.830 120.200 -0.002 0.000 2.249 201 E HA 0.597 4.947 4.350 0.000 0.000 0.280 201 E C -0.851 175.748 176.600 -0.003 0.000 1.016 201 E CA -0.496 55.904 56.400 -0.001 0.000 0.830 201 E CB 1.574 31.273 29.700 -0.001 0.000 1.081 201 E HN 0.744 nan 8.360 nan 0.000 0.395 202 G N 1.891 110.689 108.800 -0.003 0.000 2.649 202 G HA2 0.294 4.254 3.960 0.000 0.000 0.290 202 G HA3 0.294 4.254 3.960 0.000 0.000 0.290 202 G C -0.757 174.140 174.900 -0.005 0.000 1.426 202 G CA -0.620 44.478 45.100 -0.005 0.000 0.794 202 G HN 0.536 nan 8.290 nan 0.000 0.483 203 K N -1.470 118.927 120.400 -0.005 0.000 2.554 203 K HA 0.291 4.611 4.320 0.000 0.000 0.211 203 K C -0.498 176.099 176.600 -0.005 0.000 1.226 203 K CA -0.212 56.072 56.287 -0.005 0.000 1.025 203 K CB 1.084 33.582 32.500 -0.003 0.000 1.021 203 K HN 0.223 nan 8.250 nan 0.000 0.600 204 D N 0.888 121.285 120.400 -0.005 0.000 2.388 204 D HA 0.152 4.792 4.640 0.000 0.000 0.208 204 D C -0.134 176.162 176.300 -0.007 0.000 1.035 204 D CA 0.306 54.303 54.000 -0.004 0.000 0.875 204 D CB 0.789 41.588 40.800 -0.003 0.000 0.984 204 D HN 0.158 nan 8.370 nan 0.000 0.508 205 L N -0.220 120.997 121.223 -0.011 0.000 2.591 205 L HA 0.310 4.650 4.340 0.000 0.000 0.257 205 L C -1.546 175.313 176.870 -0.020 0.000 0.935 205 L CA -0.203 54.626 54.840 -0.017 0.000 0.873 205 L CB 2.347 44.396 42.059 -0.017 0.000 1.397 205 L HN -0.332 nan 8.230 nan 0.000 0.414 206 T N 4.900 119.438 114.554 -0.027 0.000 2.771 206 T HA 0.622 4.973 4.350 0.000 0.000 0.281 206 T C -0.565 174.115 174.700 -0.033 0.000 0.982 206 T CA -0.176 61.909 62.100 -0.026 0.000 0.978 206 T CB 0.765 69.616 68.868 -0.029 0.000 0.930 206 T HN 0.454 nan 8.240 nan 0.000 0.447 207 L N 4.730 125.937 121.223 -0.027 0.000 2.295 207 L HA 0.528 4.868 4.340 0.000 0.000 0.281 207 L C -0.383 176.473 176.870 -0.025 0.000 1.018 207 L CA -0.608 54.212 54.840 -0.033 0.000 0.841 207 L CB 0.798 42.839 42.059 -0.031 0.000 1.218 207 L HN 0.519 nan 8.230 nan 0.000 0.424 208 I N 3.530 124.079 120.570 -0.035 0.000 2.331 208 I HA 0.441 4.611 4.170 0.000 0.000 0.292 208 I C 0.150 176.262 176.117 -0.008 0.000 0.998 208 I CA -0.320 60.972 61.300 -0.014 0.000 1.267 208 I CB 1.038 39.011 38.000 -0.046 0.000 1.386 208 I HN 0.711 nan 8.210 nan 0.000 0.476 209 C N 4.435 123.763 119.300 0.047 0.000 3.272 209 C HA 0.854 5.314 4.460 0.000 0.000 0.363 209 C C -1.244 173.842 174.990 0.160 0.000 1.514 209 C CA -0.930 58.094 59.018 0.011 0.000 1.185 209 C CB 1.552 29.248 27.740 -0.074 0.000 1.716 209 C HN 0.886 nan 8.230 nan 0.000 0.440 210 Y N -1.912 118.387 120.300 -0.002 0.000 2.810 210 Y HA 0.644 5.194 4.550 0.000 0.000 0.355 210 Y C 0.477 176.357 175.900 -0.033 0.000 1.211 210 Y CA 0.180 58.275 58.100 -0.009 0.000 1.112 210 Y CB -0.158 38.306 38.460 0.007 0.000 1.383 210 Y HN 2.569 nan 8.280 nan 0.000 0.458 211 G N 1.148 110.028 108.800 0.134 0.000 2.652 211 G HA2 -0.384 3.576 3.960 0.000 0.000 0.318 211 G HA3 -0.384 3.576 3.960 0.000 0.000 0.318 211 G C 0.919 175.760 174.900 -0.098 0.000 1.295 211 G CA 1.736 46.844 45.100 0.015 0.000 0.999 211 G HN 1.490 nan 8.290 nan 0.000 0.548 212 T N 0.782 115.264 114.554 -0.120 0.000 2.714 212 T HA -0.188 4.163 4.350 0.000 0.000 0.268 212 T C 2.468 177.102 174.700 -0.110 0.000 1.036 212 T CA 3.781 65.812 62.100 -0.114 0.000 1.148 212 T CB -0.644 68.170 68.868 -0.089 0.000 0.856 212 T HN 1.662 nan 8.240 nan 0.000 0.462 213 V N -1.559 118.260 119.914 -0.158 0.000 3.623 213 V HA 0.138 4.258 4.120 0.000 0.000 0.271 213 V C 2.003 178.035 176.094 -0.103 0.000 1.248 213 V CA 0.309 62.529 62.300 -0.134 0.000 1.156 213 V CB -0.782 30.933 31.823 -0.181 0.000 0.870 213 V HN 0.188 nan 8.190 nan 0.000 0.453 214 M N 0.944 120.490 119.600 -0.089 0.000 2.106 214 M HA -0.039 4.441 4.480 0.000 0.000 0.259 214 M C 0.179 176.455 176.300 -0.040 0.000 1.068 214 M CA 1.779 57.046 55.300 -0.055 0.000 1.100 214 M CB -2.635 29.946 32.600 -0.032 0.000 1.351 214 M HN 0.345 nan 8.290 nan 0.000 0.404 215 P HA -0.148 nan 4.420 nan 0.000 0.213 215 P C 1.264 178.548 177.300 -0.026 0.000 1.170 215 P CA 1.383 64.469 63.100 -0.024 0.000 0.898 215 P CB -0.062 31.626 31.700 -0.020 0.000 0.787 216 E N -0.851 119.329 120.200 -0.033 0.000 2.153 216 E HA -0.109 4.241 4.350 0.000 0.000 0.194 216 E C 1.989 178.566 176.600 -0.038 0.000 0.988 216 E CA 0.796 57.176 56.400 -0.034 0.000 0.811 216 E CB -1.261 28.414 29.700 -0.041 0.000 0.746 216 E HN 0.027 nan 8.360 nan 0.000 0.466 217 V N 0.645 120.531 119.914 -0.047 0.000 2.307 217 V HA -0.228 3.892 4.120 0.000 0.000 0.245 217 V C 2.208 178.284 176.094 -0.030 0.000 1.045 217 V CA 1.481 63.754 62.300 -0.045 0.000 1.024 217 V CB -0.493 31.298 31.823 -0.054 0.000 0.651 217 V HN 0.245 nan 8.190 nan 0.000 0.449 218 L N -0.205 121.003 121.223 -0.024 0.000 2.083 218 L HA -0.253 4.087 4.340 0.000 0.000 0.209 218 L C 2.635 179.496 176.870 -0.015 0.000 1.083 218 L CA 1.978 56.808 54.840 -0.016 0.000 0.752 218 L CB -0.569 41.483 42.059 -0.011 0.000 0.899 218 L HN 0.436 nan 8.230 nan 0.000 0.433 219 Q N 0.135 119.926 119.800 -0.016 0.000 2.079 219 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 219 Q C 2.314 178.306 176.000 -0.015 0.000 0.974 219 Q CA 1.570 57.365 55.803 -0.013 0.000 0.840 219 Q CB -0.056 28.675 28.738 -0.013 0.000 0.898 219 Q HN 0.470 nan 8.270 nan 0.000 0.430 220 A N 0.806 123.614 122.820 -0.020 0.000 1.902 220 A HA -0.103 4.218 4.320 0.000 0.000 0.217 220 A C 2.293 179.866 177.584 -0.018 0.000 1.181 220 A CA 1.630 53.654 52.037 -0.021 0.000 0.623 220 A CB -1.006 17.977 19.000 -0.028 0.000 0.818 220 A HN 0.568 nan 8.150 nan 0.000 0.443 221 A N -0.098 122.711 122.820 -0.018 0.000 1.902 221 A HA 0.157 4.477 4.320 0.000 0.000 0.217 221 A C 2.504 180.081 177.584 -0.011 0.000 1.181 221 A CA 2.065 54.093 52.037 -0.015 0.000 0.623 221 A CB -1.016 17.976 19.000 -0.014 0.000 0.818 221 A HN 1.068 nan 8.150 nan 0.000 0.443 222 A N -0.236 122.577 122.820 -0.010 0.000 1.933 222 A HA -0.190 4.130 4.320 0.000 0.000 0.218 222 A C 1.916 179.495 177.584 -0.008 0.000 1.175 222 A CA 1.709 53.741 52.037 -0.008 0.000 0.628 222 A CB -0.506 18.489 19.000 -0.007 0.000 0.814 222 A HN 0.645 nan 8.150 nan 0.000 0.444 223 E N -0.444 119.751 120.200 -0.009 0.000 2.208 223 E HA -0.045 4.306 4.350 0.000 0.000 0.193 223 E C 1.850 178.445 176.600 -0.007 0.000 0.988 223 E CA 0.605 57.000 56.400 -0.008 0.000 0.828 223 E CB -0.185 29.510 29.700 -0.008 0.000 0.763 223 E HN 0.623 nan 8.360 nan 0.000 0.478 224 L N 0.458 121.675 121.223 -0.009 0.000 2.093 224 L HA -0.137 4.204 4.340 0.000 0.000 0.208 224 L C 2.530 179.396 176.870 -0.007 0.000 1.085 224 L CA 0.791 55.626 54.840 -0.008 0.000 0.755 224 L CB -0.360 41.693 42.059 -0.010 0.000 0.904 224 L HN 0.142 nan 8.230 nan 0.000 0.435 225 A N 0.425 123.241 122.820 -0.007 0.000 1.858 225 A HA -0.239 4.081 4.320 0.000 0.000 0.216 225 A C 2.278 179.859 177.584 -0.005 0.000 1.190 225 A CA 1.763 53.796 52.037 -0.006 0.000 0.617 225 A CB -0.397 18.600 19.000 -0.006 0.000 0.827 225 A HN 0.306 nan 8.150 nan 0.000 0.443 226 K N -0.293 120.104 120.400 -0.005 0.000 2.113 226 K HA -0.129 4.191 4.320 0.000 0.000 0.208 226 K C 1.709 178.307 176.600 -0.004 0.000 1.047 226 K CA 1.268 57.553 56.287 -0.004 0.000 0.928 226 K CB -0.327 32.171 32.500 -0.004 0.000 0.716 226 K HN 0.444 nan 8.250 nan 0.000 0.446 227 A N 0.321 123.138 122.820 -0.004 0.000 2.302 227 A HA 0.267 4.587 4.320 0.000 0.000 0.219 227 A C 1.210 178.792 177.584 -0.003 0.000 1.243 227 A CA 0.558 52.593 52.037 -0.004 0.000 0.856 227 A CB -0.387 18.610 19.000 -0.004 0.000 0.893 227 A HN 0.412 nan 8.150 nan 0.000 0.491 228 G N -1.474 107.324 108.800 -0.003 0.000 2.143 228 G HA2 -0.200 3.761 3.960 0.000 0.000 0.248 228 G HA3 -0.200 3.761 3.960 0.000 0.000 0.248 228 G C 0.077 174.975 174.900 -0.003 0.000 0.991 228 G CA 0.288 45.386 45.100 -0.003 0.000 0.689 228 G HN 0.857 nan 8.290 nan 0.000 0.522 229 V N 0.735 120.646 119.914 -0.004 0.000 2.370 229 V HA 0.661 4.782 4.120 0.000 0.000 0.283 229 V C 0.636 176.727 176.094 -0.005 0.000 1.023 229 V CA 0.102 62.400 62.300 -0.004 0.000 0.857 229 V CB 1.789 33.609 31.823 -0.005 0.000 0.985 229 V HN 0.406 nan 8.190 nan 0.000 0.443 230 S N 4.557 120.254 115.700 -0.005 0.000 2.464 230 S HA 0.652 5.122 4.470 0.000 0.000 0.313 230 S C 0.169 174.765 174.600 -0.007 0.000 1.078 230 S CA -0.363 57.834 58.200 -0.005 0.000 1.096 230 S CB 0.038 63.235 63.200 -0.004 0.000 1.032 230 S HN 0.991 nan 8.310 nan 0.000 0.498 231 A N 4.003 126.818 122.820 -0.008 0.000 2.306 231 A HA 0.575 4.896 4.320 0.000 0.000 0.314 231 A C -0.066 177.513 177.584 -0.009 0.000 1.164 231 A CA -0.683 51.348 52.037 -0.010 0.000 0.822 231 A CB 0.575 19.567 19.000 -0.013 0.000 1.130 231 A HN 0.809 nan 8.150 nan 0.000 0.496 232 E N 1.712 121.906 120.200 -0.009 0.000 2.134 232 E HA 0.495 4.845 4.350 0.000 0.000 0.278 232 E C -1.376 175.221 176.600 -0.005 0.000 0.959 232 E CA -0.409 55.988 56.400 -0.006 0.000 0.783 232 E CB 1.138 30.835 29.700 -0.005 0.000 1.095 232 E HN 0.376 nan 8.360 nan 0.000 0.399 233 V N 6.033 125.946 119.914 -0.001 0.000 2.347 233 V HA 0.281 4.401 4.120 0.000 0.000 0.280 233 V C -0.599 175.504 176.094 0.015 0.000 1.021 233 V CA -0.742 61.559 62.300 0.002 0.000 0.847 233 V CB 1.153 32.976 31.823 -0.001 0.000 0.990 233 V HN 0.573 nan 8.190 nan 0.000 0.444 234 L N 4.849 126.085 121.223 0.022 0.000 2.316 234 L HA 0.572 4.912 4.340 0.000 0.000 0.280 234 L C -0.386 176.524 176.870 0.067 0.000 1.006 234 L CA -0.195 54.671 54.840 0.044 0.000 0.836 234 L CB 1.464 43.550 42.059 0.045 0.000 1.221 234 L HN 0.662 nan 8.230 nan 0.000 0.418 235 D N 4.330 124.775 120.400 0.075 0.000 2.365 235 D HA 0.136 4.776 4.640 0.000 0.000 0.237 235 D C 1.163 177.539 176.300 0.125 0.000 1.190 235 D CA -0.012 54.049 54.000 0.101 0.000 0.867 235 D CB 0.709 41.558 40.800 0.082 0.000 1.050 235 D HN 0.595 nan 8.370 nan 0.000 0.491 236 L N 3.808 125.132 121.223 0.169 0.000 2.079 236 L HA -0.218 4.123 4.340 0.000 0.000 0.210 236 L C 2.118 179.050 176.870 0.104 0.000 1.081 236 L CA 0.841 55.778 54.840 0.161 0.000 0.752 236 L CB -0.335 41.843 42.059 0.198 0.000 0.896 236 L HN 0.584 nan 8.230 nan 0.000 0.433 237 R N -2.178 118.369 120.500 0.077 0.000 1.384 237 R HA -0.205 4.135 4.340 0.000 0.000 0.053 237 R C 0.497 176.761 176.300 -0.060 0.000 0.951 237 R CA 2.063 58.175 56.100 0.020 0.000 1.970 237 R CB -1.853 28.478 30.300 0.052 0.000 0.294 237 R HN 0.303 nan 8.270 nan 0.000 0.723 238 T N 1.507 116.047 114.554 -0.022 0.000 2.767 238 T HA 0.503 4.854 4.350 0.000 0.000 0.284 238 T C 1.205 175.845 174.700 -0.100 0.000 0.973 238 T CA -0.438 61.631 62.100 -0.053 0.000 0.996 238 T CB 1.609 70.493 68.868 0.028 0.000 0.927 238 T HN 0.171 nan 8.240 nan 0.000 0.456 239 L N 1.918 122.952 121.223 -0.316 0.000 2.416 239 L HA 0.418 4.758 4.340 0.000 0.000 0.216 239 L C 0.456 177.189 176.870 -0.229 0.000 1.098 239 L CA 0.297 54.726 54.840 -0.685 0.000 0.840 239 L CB 0.010 41.280 42.059 -1.315 0.000 0.981 239 L HN 0.471 nan 8.230 nan 0.000 0.462 240 M N 1.317 120.886 119.600 -0.051 0.000 2.221 240 M HA 0.441 4.921 4.480 0.000 0.000 0.259 240 M C -3.016 173.316 176.300 0.053 0.000 1.001 240 M CA -2.173 53.179 55.300 0.087 0.000 1.009 240 M CB 1.919 34.554 32.600 0.059 0.000 1.939 240 M HN -0.323 nan 8.290 nan 0.000 0.477 241 P HA 0.311 nan 4.420 nan 0.000 0.285 241 P C -0.841 176.552 177.300 0.155 0.000 1.259 241 P CA -0.164 62.986 63.100 0.083 0.000 0.794 241 P CB 0.404 32.100 31.700 -0.005 0.000 0.940 242 W N 2.156 123.516 121.300 0.100 0.000 2.215 242 W HA 0.291 4.951 4.660 0.000 0.000 0.342 242 W C -0.157 176.446 176.519 0.140 0.000 1.237 242 W CA -0.592 56.834 57.345 0.135 0.000 1.283 242 W CB -0.340 29.295 29.460 0.292 0.000 1.131 242 W HN 0.302 nan 8.180 nan 0.000 0.606 243 D N 1.942 122.560 120.400 0.364 0.000 2.489 243 D HA -0.096 4.544 4.640 0.000 0.000 0.237 243 D C 0.943 177.358 176.300 0.193 0.000 1.212 243 D CA 0.053 54.175 54.000 0.203 0.000 1.058 243 D CB -0.546 40.366 40.800 0.187 0.000 1.098 243 D HN 0.394 nan 8.370 nan 0.000 0.509 244 Y N 3.267 123.442 120.300 -0.208 0.000 2.114 244 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 244 Y C 1.812 177.681 175.900 -0.052 0.000 1.165 244 Y CA 1.694 59.597 58.100 -0.327 0.000 1.148 244 Y CB 0.367 38.526 38.460 -0.501 0.000 0.972 244 Y HN 0.273 nan 8.280 nan 0.000 0.504 245 E N 0.297 120.520 120.200 0.038 0.000 2.051 245 E HA -0.206 4.144 4.350 0.000 0.000 0.192 245 E C 2.463 179.042 176.600 -0.034 0.000 0.991 245 E CA 1.144 57.540 56.400 -0.006 0.000 0.799 245 E CB -0.906 28.834 29.700 0.066 0.000 0.748 245 E HN 0.583 nan 8.360 nan 0.000 0.449 246 A N 1.253 124.086 122.820 0.021 0.000 1.908 246 A HA -0.158 4.162 4.320 0.000 0.000 0.218 246 A C 2.652 180.247 177.584 0.019 0.000 1.181 246 A CA 1.662 53.719 52.037 0.034 0.000 0.627 246 A CB -0.721 18.322 19.000 0.071 0.000 0.818 246 A HN 0.135 nan 8.150 nan 0.000 0.445 247 V N -0.086 119.847 119.914 0.033 0.000 2.244 247 V HA -0.277 3.843 4.120 0.000 0.000 0.244 247 V C 2.685 178.740 176.094 -0.065 0.000 1.042 247 V CA 2.053 64.368 62.300 0.026 0.000 1.006 247 V CB -0.685 31.234 31.823 0.159 0.000 0.641 247 V HN 0.504 nan 8.190 nan 0.000 0.446 248 M N 0.273 119.761 119.600 -0.187 0.000 2.159 248 M HA -0.122 4.359 4.480 0.000 0.000 0.263 248 M C 2.023 178.264 176.300 -0.099 0.000 1.063 248 M CA 1.462 56.643 55.300 -0.198 0.000 1.110 248 M CB -1.841 30.539 32.600 -0.366 0.000 1.374 248 M HN 0.381 nan 8.290 nan 0.000 0.411 249 N N 0.264 118.920 118.700 -0.073 0.000 2.084 249 N HA -0.124 4.617 4.740 0.000 0.000 0.190 249 N C 1.963 177.458 175.510 -0.026 0.000 1.030 249 N CA 1.658 54.688 53.050 -0.034 0.000 0.849 249 N CB -0.543 37.934 38.487 -0.016 0.000 1.012 249 N HN 0.330 nan 8.380 nan 0.000 0.423 250 S N 0.242 115.928 115.700 -0.023 0.000 2.348 250 S HA -0.064 4.406 4.470 0.000 0.000 0.221 250 S C 2.048 176.634 174.600 -0.023 0.000 1.033 250 S CA 1.123 59.313 58.200 -0.016 0.000 1.010 250 S CB -0.337 62.858 63.200 -0.009 0.000 0.891 250 S HN 0.088 nan 8.310 nan 0.000 0.442 251 V N 2.277 122.171 119.914 -0.034 0.000 2.407 251 V HA -0.112 4.009 4.120 0.000 0.000 0.248 251 V C 2.831 178.906 176.094 -0.032 0.000 1.055 251 V CA 1.652 63.929 62.300 -0.038 0.000 1.049 251 V CB -1.396 30.398 31.823 -0.049 0.000 0.662 251 V HN 0.608 nan 8.190 nan 0.000 0.455 252 A N -0.276 122.525 122.820 -0.032 0.000 1.933 252 A HA -0.258 4.062 4.320 0.000 0.000 0.218 252 A C 2.384 179.960 177.584 -0.015 0.000 1.175 252 A CA 2.163 54.187 52.037 -0.022 0.000 0.628 252 A CB -0.440 18.548 19.000 -0.020 0.000 0.814 252 A HN 0.493 nan 8.150 nan 0.000 0.444 253 K N -0.577 119.814 120.400 -0.014 0.000 2.007 253 K HA -0.136 4.184 4.320 0.000 0.000 0.206 253 K C 2.197 178.791 176.600 -0.009 0.000 1.047 253 K CA 2.007 58.289 56.287 -0.009 0.000 0.937 253 K CB -0.310 32.186 32.500 -0.008 0.000 0.718 253 K HN 0.626 nan 8.250 nan 0.000 0.438 254 T N -3.443 111.103 114.554 -0.012 0.000 2.978 254 T HA 0.117 4.467 4.350 0.000 0.000 0.262 254 T C 1.539 176.231 174.700 -0.013 0.000 1.063 254 T CA 1.046 63.139 62.100 -0.012 0.000 1.140 254 T CB -0.048 68.811 68.868 -0.015 0.000 0.886 254 T HN 0.435 nan 8.240 nan 0.000 0.470 255 G N 2.600 111.389 108.800 -0.018 0.000 2.184 255 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 255 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 255 G C 0.198 175.078 174.900 -0.033 0.000 0.975 255 G CA 0.306 45.394 45.100 -0.021 0.000 0.642 255 G HN 0.963 nan 8.290 nan 0.000 0.536 256 R N -0.920 119.558 120.500 -0.036 0.000 2.574 256 R HA 0.788 5.128 4.340 0.000 0.000 0.288 256 R C -1.602 174.666 176.300 -0.053 0.000 1.004 256 R CA -0.671 55.399 56.100 -0.050 0.000 0.895 256 R CB 2.239 32.519 30.300 -0.033 0.000 1.191 256 R HN 0.714 nan 8.270 nan 0.000 0.444 257 V N 2.268 122.139 119.914 -0.071 0.000 2.841 257 V HA 0.614 4.734 4.120 0.000 0.000 0.310 257 V C -1.369 174.676 176.094 -0.082 0.000 1.090 257 V CA -0.721 61.536 62.300 -0.071 0.000 0.930 257 V CB 2.450 34.228 31.823 -0.075 0.000 1.014 257 V HN 0.609 nan 8.190 nan 0.000 0.425 258 V N 7.089 126.958 119.914 -0.075 0.000 2.531 258 V HA 0.555 4.675 4.120 0.000 0.000 0.301 258 V C -0.768 175.271 176.094 -0.090 0.000 1.034 258 V CA -0.555 61.695 62.300 -0.083 0.000 0.865 258 V CB 1.641 33.422 31.823 -0.070 0.000 0.995 258 V HN 0.751 nan 8.190 nan 0.000 0.424 259 L N 5.893 127.050 121.223 -0.110 0.000 2.307 259 L HA 0.719 5.060 4.340 0.000 0.000 0.284 259 L C -0.286 176.507 176.870 -0.127 0.000 1.023 259 L CA -0.274 54.494 54.840 -0.120 0.000 0.810 259 L CB 1.782 43.749 42.059 -0.154 0.000 1.231 259 L HN 0.378 nan 8.230 nan 0.000 0.423 260 V N 1.479 121.315 119.914 -0.130 0.000 2.604 260 V HA 0.873 4.993 4.120 0.000 0.000 0.305 260 V C -0.227 175.721 176.094 -0.243 0.000 1.043 260 V CA -0.412 61.787 62.300 -0.167 0.000 0.888 260 V CB 1.791 33.524 31.823 -0.150 0.000 0.995 260 V HN 0.789 nan 8.190 nan 0.000 0.429 261 S N 1.303 116.851 115.700 -0.253 0.000 2.578 261 S HA 0.312 4.782 4.470 0.000 0.000 0.272 261 S C -0.414 174.059 174.600 -0.212 0.000 1.145 261 S CA -0.090 57.917 58.200 -0.321 0.000 0.835 261 S CB 2.015 65.068 63.200 -0.244 0.000 1.104 261 S HN 0.997 nan 8.310 nan 0.000 0.458 262 D N 1.729 122.039 120.400 -0.150 0.000 2.349 262 D HA 0.262 4.902 4.640 0.000 0.000 0.214 262 D C 0.683 177.042 176.300 0.097 0.000 1.063 262 D CA 0.044 54.031 54.000 -0.021 0.000 0.847 262 D CB 0.079 40.928 40.800 0.081 0.000 0.933 262 D HN 0.594 nan 8.370 nan 0.000 0.513 263 A N 1.319 124.166 122.820 0.044 0.000 2.386 263 A HA 0.468 4.788 4.320 0.000 0.000 0.248 263 A C -2.382 175.237 177.584 0.059 0.000 1.082 263 A CA -1.105 50.986 52.037 0.091 0.000 0.789 263 A CB -0.077 18.979 19.000 0.093 0.000 1.025 263 A HN 0.024 nan 8.150 nan 0.000 0.490 264 P HA 0.026 nan 4.420 nan 0.000 0.265 264 P C 0.888 178.199 177.300 0.018 0.000 1.187 264 P CA -0.068 63.079 63.100 0.078 0.000 0.766 264 P CB 0.482 32.239 31.700 0.095 0.000 0.820 265 R N 2.651 123.155 120.500 0.006 0.000 2.088 265 R HA -0.155 4.185 4.340 0.000 0.000 0.232 265 R C 0.257 176.543 176.300 -0.024 0.000 1.136 265 R CA 1.267 57.353 56.100 -0.024 0.000 0.926 265 R CB -0.746 29.549 30.300 -0.008 0.000 0.837 265 R HN 0.588 nan 8.270 nan 0.000 0.429 266 H N -0.250 118.792 119.070 -0.046 0.000 3.157 266 H HA 0.057 4.613 4.556 0.000 0.000 0.299 266 H C 0.440 175.723 175.328 -0.075 0.000 0.961 266 H CA 0.973 56.989 56.048 -0.054 0.000 1.428 266 H CB 0.554 30.291 29.762 -0.042 0.000 1.459 266 H HN 0.553 nan 8.280 nan 0.000 0.566 267 A N 2.657 125.438 122.820 -0.065 0.000 2.832 267 A HA -0.239 4.081 4.320 0.000 0.000 0.280 267 A C 1.161 178.694 177.584 -0.086 0.000 1.464 267 A CA 0.791 52.778 52.037 -0.083 0.000 0.804 267 A CB -2.191 16.756 19.000 -0.087 0.000 1.020 267 A HN 0.805 nan 8.150 nan 0.000 0.563 268 S N -1.708 113.949 115.700 -0.072 0.000 2.661 268 S HA 0.663 5.133 4.470 0.000 0.000 0.265 268 S C 0.788 175.388 174.600 0.000 0.000 1.225 268 S CA 0.130 58.312 58.200 -0.031 0.000 0.986 268 S CB 0.513 63.701 63.200 -0.020 0.000 1.008 268 S HN 1.341 nan 8.310 nan 0.000 0.565 269 F N 1.243 121.146 119.950 -0.079 0.000 2.146 269 F HA -0.031 4.496 4.527 0.000 0.000 0.298 269 F C 2.134 177.843 175.800 -0.152 0.000 1.096 269 F CA 1.569 59.502 58.000 -0.111 0.000 1.275 269 F CB -0.850 38.078 39.000 -0.120 0.000 1.008 269 F HN 0.444 nan 8.300 nan 0.000 0.480 270 V N -2.071 117.676 119.914 -0.279 0.000 2.626 270 V HA -0.163 3.957 4.120 0.000 0.000 0.252 270 V C 2.173 178.040 176.094 -0.379 0.000 1.067 270 V CA 2.064 64.120 62.300 -0.406 0.000 1.081 270 V CB -1.373 30.345 31.823 -0.175 0.000 0.686 270 V HN 0.307 nan 8.190 nan 0.000 0.468 271 S N 0.428 115.970 115.700 -0.264 0.000 2.399 271 S HA -0.171 4.299 4.470 0.000 0.000 0.231 271 S C 1.881 176.341 174.600 -0.234 0.000 1.022 271 S CA 1.789 59.859 58.200 -0.217 0.000 0.983 271 S CB -0.343 62.755 63.200 -0.169 0.000 0.803 271 S HN 0.810 nan 8.310 nan 0.000 0.480 272 E N 1.611 121.634 120.200 -0.295 0.000 2.028 272 E HA -0.092 4.259 4.350 0.000 0.000 0.191 272 E C 1.904 178.306 176.600 -0.330 0.000 0.988 272 E CA 1.277 57.532 56.400 -0.243 0.000 0.799 272 E CB -0.522 29.056 29.700 -0.202 0.000 0.755 272 E HN 0.251 nan 8.360 nan 0.000 0.447 273 V N 1.138 120.623 119.914 -0.716 0.000 2.332 273 V HA -0.270 3.850 4.120 0.000 0.000 0.248 273 V C 2.443 178.334 176.094 -0.339 0.000 1.055 273 V CA 1.930 63.761 62.300 -0.782 0.000 1.038 273 V CB -1.144 30.021 31.823 -1.097 0.000 0.651 273 V HN 0.452 nan 8.190 nan 0.000 0.450 274 A N 0.100 122.742 122.820 -0.297 0.000 1.902 274 A HA -0.101 4.219 4.320 0.000 0.000 0.217 274 A C 2.418 179.938 177.584 -0.107 0.000 1.181 274 A CA 2.088 54.017 52.037 -0.180 0.000 0.623 274 A CB -0.804 18.089 19.000 -0.179 0.000 0.818 274 A HN 0.584 nan 8.150 nan 0.000 0.443 275 A N -1.202 121.561 122.820 -0.096 0.000 1.969 275 A HA -0.044 4.276 4.320 0.000 0.000 0.218 275 A C 2.234 179.830 177.584 0.019 0.000 1.169 275 A CA 2.150 54.163 52.037 -0.039 0.000 0.635 275 A CB -1.025 17.954 19.000 -0.035 0.000 0.810 275 A HN 0.429 nan 8.150 nan 0.000 0.445 276 T N 0.016 114.607 114.554 0.062 0.000 2.904 276 T HA 0.032 4.382 4.350 0.000 0.000 0.267 276 T C 1.740 176.530 174.700 0.150 0.000 1.059 276 T CA 1.170 63.379 62.100 0.181 0.000 1.137 276 T CB -0.288 68.824 68.868 0.408 0.000 0.879 276 T HN 0.430 nan 8.240 nan 0.000 0.467 277 I N 1.337 121.948 120.570 0.069 0.000 2.252 277 I HA -0.120 4.050 4.170 0.000 0.000 0.245 277 I C 2.898 179.020 176.117 0.009 0.000 1.102 277 I CA 1.003 62.317 61.300 0.023 0.000 1.385 277 I CB -0.398 37.581 38.000 -0.035 0.000 1.064 277 I HN 0.180 nan 8.210 nan 0.000 0.414 278 A N 0.191 123.007 122.820 -0.007 0.000 1.930 278 A HA -0.252 4.068 4.320 0.000 0.000 0.217 278 A C 2.296 179.886 177.584 0.010 0.000 1.175 278 A CA 1.875 53.904 52.037 -0.013 0.000 0.627 278 A CB -0.553 18.430 19.000 -0.029 0.000 0.815 278 A HN 0.514 nan 8.150 nan 0.000 0.443 279 E N -0.658 119.562 120.200 0.033 0.000 2.112 279 E HA -0.170 4.180 4.350 0.000 0.000 0.190 279 E C 0.779 177.414 176.600 0.058 0.000 0.979 279 E CA 1.289 57.716 56.400 0.045 0.000 0.814 279 E CB 0.032 29.767 29.700 0.058 0.000 0.762 279 E HN 0.517 nan 8.360 nan 0.000 0.460 280 D N -0.398 120.052 120.400 0.083 0.000 2.380 280 D HA 0.091 4.731 4.640 0.000 0.000 0.212 280 D C 0.858 177.195 176.300 0.062 0.000 1.021 280 D CA 0.479 54.538 54.000 0.099 0.000 0.884 280 D CB 0.566 41.483 40.800 0.195 0.000 1.001 280 D HN 0.186 nan 8.370 nan 0.000 0.506 281 L N 1.125 122.368 121.223 0.034 0.000 3.218 281 L HA 0.224 4.564 4.340 0.000 0.000 0.279 281 L C 1.229 178.098 176.870 -0.000 0.000 1.287 281 L CA -0.114 54.732 54.840 0.011 0.000 1.024 281 L CB 0.854 42.907 42.059 -0.009 0.000 1.409 281 L HN -0.071 nan 8.230 nan 0.000 0.580 282 L N 1.438 122.663 121.223 0.004 0.000 2.043 282 L HA -0.256 4.084 4.340 0.000 0.000 0.212 282 L C 2.371 179.239 176.870 -0.004 0.000 1.075 282 L CA 2.400 57.237 54.840 -0.005 0.000 0.752 282 L CB -0.337 41.722 42.059 0.001 0.000 0.891 282 L HN 0.529 nan 8.230 nan 0.000 0.432 283 D N -1.316 119.086 120.400 0.004 0.000 2.263 283 D HA -0.243 4.398 4.640 0.000 0.000 0.208 283 D C 1.640 177.942 176.300 0.003 0.000 0.971 283 D CA 1.180 55.183 54.000 0.006 0.000 0.867 283 D CB -0.308 40.498 40.800 0.009 0.000 0.929 283 D HN 0.381 nan 8.370 nan 0.000 0.492 284 M N 0.162 119.760 119.600 -0.003 0.000 2.495 284 M HA 0.237 4.717 4.480 0.000 0.000 0.237 284 M C 0.583 176.875 176.300 -0.015 0.000 1.131 284 M CA -0.103 55.193 55.300 -0.007 0.000 1.032 284 M CB 0.035 32.628 32.600 -0.011 0.000 1.513 284 M HN -0.043 nan 8.290 nan 0.000 0.488 285 L N 0.960 122.170 121.223 -0.022 0.000 2.313 285 L HA 0.189 4.530 4.340 0.000 0.000 0.282 285 L C 1.161 178.014 176.870 -0.028 0.000 1.092 285 L CA -0.242 54.573 54.840 -0.041 0.000 0.831 285 L CB 0.950 42.970 42.059 -0.066 0.000 1.159 285 L HN 0.179 nan 8.230 nan 0.000 0.442 286 L N 3.226 124.433 121.223 -0.026 0.000 2.513 286 L HA 0.361 4.701 4.340 0.000 0.000 0.222 286 L C 0.717 177.594 176.870 0.012 0.000 1.096 286 L CA 0.143 54.999 54.840 0.026 0.000 0.857 286 L CB 0.173 42.254 42.059 0.037 0.000 1.026 286 L HN 0.710 nan 8.230 nan 0.000 0.469 287 A N -0.617 122.102 122.820 -0.169 0.000 2.587 287 A HA 0.722 5.042 4.320 0.000 0.000 0.293 287 A C -2.709 174.584 177.584 -0.484 0.000 1.087 287 A CA -1.204 50.530 52.037 -0.505 0.000 0.692 287 A CB 0.942 19.795 19.000 -0.245 0.000 1.291 287 A HN -0.215 nan 8.150 nan 0.000 0.407 288 P HA 0.359 nan 4.420 nan 0.000 0.271 288 P C -2.597 174.566 177.300 -0.227 0.000 1.218 288 P CA -0.800 62.083 63.100 -0.362 0.000 0.780 288 P CB -0.145 31.352 31.700 -0.338 0.000 0.901 289 P HA 0.171 nan 4.420 nan 0.000 0.271 289 P C -0.511 176.712 177.300 -0.128 0.000 1.233 289 P CA 0.530 63.550 63.100 -0.135 0.000 0.764 289 P CB 0.173 31.800 31.700 -0.120 0.000 0.825 290 I N 4.441 124.940 120.570 -0.118 0.000 2.354 290 I HA 0.353 4.524 4.170 0.000 0.000 0.292 290 I C 0.754 176.806 176.117 -0.108 0.000 0.989 290 I CA -0.688 60.549 61.300 -0.104 0.000 1.188 290 I CB 1.403 39.351 38.000 -0.086 0.000 1.342 290 I HN 0.116 nan 8.210 nan 0.000 0.457 291 R N 5.018 125.452 120.500 -0.111 0.000 2.338 291 R HA 0.591 4.931 4.340 0.000 0.000 0.317 291 R C -1.170 175.054 176.300 -0.126 0.000 0.968 291 R CA -0.688 55.337 56.100 -0.125 0.000 0.849 291 R CB 2.131 32.350 30.300 -0.136 0.000 1.128 291 R HN 0.336 nan 8.270 nan 0.000 0.448 292 V N 3.664 123.492 119.914 -0.143 0.000 2.313 292 V HA 0.327 4.448 4.120 0.000 0.000 0.278 292 V C 0.215 176.178 176.094 -0.219 0.000 1.017 292 V CA -0.387 61.810 62.300 -0.170 0.000 0.823 292 V CB 1.137 32.870 31.823 -0.150 0.000 1.010 292 V HN 0.986 nan 8.190 nan 0.000 0.443 293 T N 1.653 116.039 114.554 -0.281 0.000 2.831 293 T HA 0.761 5.111 4.350 0.000 0.000 0.287 293 T C 0.352 174.727 174.700 -0.541 0.000 1.070 293 T CA -0.278 61.637 62.100 -0.309 0.000 1.010 293 T CB 1.717 70.459 68.868 -0.209 0.000 1.264 293 T HN 0.737 nan 8.240 nan 0.000 0.532 294 G N -0.094 108.425 108.800 -0.469 0.000 2.594 294 G HA2 0.481 4.441 3.960 0.000 0.000 0.243 294 G HA3 0.481 4.441 3.960 0.000 0.000 0.243 294 G C -0.651 173.770 174.900 -0.798 0.000 1.229 294 G CA -0.612 43.980 45.100 -0.847 0.000 0.843 294 G HN 0.494 nan 8.290 nan 0.000 0.578 295 F N -0.618 118.827 119.950 -0.841 0.000 2.406 295 F HA 0.173 4.700 4.527 0.000 0.000 0.327 295 F C 1.172 176.961 175.800 -0.018 0.000 1.153 295 F CA -0.686 57.128 58.000 -0.309 0.000 1.218 295 F CB 0.730 39.562 39.000 -0.281 0.000 1.215 295 F HN 0.281 nan 8.300 nan 0.000 0.570 296 D N 1.361 121.888 120.400 0.213 0.000 2.767 296 D HA 0.078 4.719 4.640 0.000 0.000 0.231 296 D C 0.234 176.594 176.300 0.101 0.000 1.105 296 D CA 0.343 54.421 54.000 0.130 0.000 1.024 296 D CB -0.358 40.483 40.800 0.069 0.000 1.123 296 D HN 0.603 nan 8.370 nan 0.000 0.470 297 T N -2.720 111.935 114.554 0.167 0.000 2.864 297 T HA 0.582 4.932 4.350 0.000 0.000 0.299 297 T C -2.945 171.759 174.700 0.007 0.000 1.166 297 T CA -1.974 60.177 62.100 0.086 0.000 1.007 297 T CB 2.116 71.060 68.868 0.127 0.000 1.219 297 T HN -0.263 nan 8.240 nan 0.000 0.506 298 P HA 0.257 nan 4.420 nan 0.000 0.272 298 P C -1.194 175.897 177.300 -0.348 0.000 1.230 298 P CA -0.461 62.447 63.100 -0.319 0.000 0.788 298 P CB 0.083 31.422 31.700 -0.602 0.000 0.949 299 Y N 4.045 124.072 120.300 -0.454 0.000 2.650 299 Y HA 0.109 4.659 4.550 0.000 0.000 0.342 299 Y C -1.835 173.986 175.900 -0.132 0.000 1.110 299 Y CA -1.851 55.959 58.100 -0.482 0.000 1.438 299 Y CB -0.218 38.004 38.460 -0.398 0.000 1.181 299 Y HN 0.258 nan 8.280 nan 0.000 0.526 300 P HA -0.025 nan 4.420 nan 0.000 0.279 300 P C -0.280 177.222 177.300 0.335 0.000 1.239 300 P CA 0.054 63.284 63.100 0.217 0.000 0.789 300 P CB 1.246 33.011 31.700 0.108 0.000 0.933 301 Y N 4.224 124.646 120.300 0.202 0.000 2.177 301 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 301 Y C 2.602 178.579 175.900 0.129 0.000 1.117 301 Y CA 2.143 60.336 58.100 0.155 0.000 1.114 301 Y CB -1.063 37.443 38.460 0.077 0.000 1.017 301 Y HN 0.444 nan 8.280 nan 0.000 0.505 302 A N 0.263 123.137 122.820 0.089 0.000 1.892 302 A HA -0.263 4.057 4.320 0.000 0.000 0.218 302 A C 1.747 179.309 177.584 -0.036 0.000 1.188 302 A CA 2.126 54.153 52.037 -0.016 0.000 0.631 302 A CB -0.811 18.245 19.000 0.094 0.000 0.822 302 A HN 0.621 nan 8.150 nan 0.000 0.447 303 Q N -0.217 119.606 119.800 0.038 0.000 2.253 303 Q HA 0.151 4.492 4.340 0.000 0.000 0.210 303 Q C 0.890 176.944 176.000 0.090 0.000 0.907 303 Q CA 0.464 56.302 55.803 0.058 0.000 0.948 303 Q CB -0.061 28.725 28.738 0.080 0.000 1.033 303 Q HN 0.735 nan 8.270 nan 0.000 0.471 304 D N 1.040 121.485 120.400 0.075 0.000 2.154 304 D HA -0.235 4.405 4.640 0.000 0.000 0.190 304 D C 1.145 177.564 176.300 0.198 0.000 1.003 304 D CA 1.366 55.485 54.000 0.199 0.000 0.849 304 D CB 0.378 41.233 40.800 0.092 0.000 0.942 304 D HN -0.043 nan 8.370 nan 0.000 0.446 305 K N -0.442 120.020 120.400 0.104 0.000 2.486 305 K HA 0.086 4.406 4.320 0.000 0.000 0.194 305 K C 1.796 178.449 176.600 0.088 0.000 1.033 305 K CA 0.199 56.541 56.287 0.091 0.000 1.004 305 K CB 0.102 32.631 32.500 0.048 0.000 0.798 305 K HN 0.378 nan 8.250 nan 0.000 0.495 306 L N -1.232 120.055 121.223 0.107 0.000 2.408 306 L HA 0.045 4.385 4.340 0.000 0.000 0.215 306 L C 2.096 179.071 176.870 0.174 0.000 1.081 306 L CA 0.184 55.096 54.840 0.118 0.000 0.840 306 L CB -0.203 41.920 42.059 0.106 0.000 1.002 306 L HN 0.002 nan 8.230 nan 0.000 0.468 307 Y N 1.237 121.553 120.300 0.027 0.000 2.153 307 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 307 Y C 1.077 176.851 175.900 -0.209 0.000 1.127 307 Y CA 0.339 58.387 58.100 -0.087 0.000 1.131 307 Y CB 0.069 38.273 38.460 -0.428 0.000 0.995 307 Y HN 0.009 nan 8.280 nan 0.000 0.505 308 L N 3.594 124.912 121.223 0.158 0.000 2.513 308 L HA 0.227 4.567 4.340 0.000 0.000 0.272 308 L C -2.517 174.315 176.870 -0.064 0.000 1.187 308 L CA -1.680 53.220 54.840 0.100 0.000 0.895 308 L CB -0.071 42.102 42.059 0.189 0.000 1.147 308 L HN -0.003 nan 8.230 nan 0.000 0.483 309 P HA 0.031 nan 4.420 nan 0.000 0.261 309 P C -0.903 176.348 177.300 -0.081 0.000 1.173 309 P CA 0.219 63.220 63.100 -0.165 0.000 0.760 309 P CB 0.221 31.809 31.700 -0.186 0.000 0.783 310 T N -1.099 113.418 114.554 -0.061 0.000 2.944 310 T HA 0.242 4.592 4.350 0.000 0.000 0.284 310 T C 1.259 175.937 174.700 -0.036 0.000 1.010 310 T CA -0.810 61.271 62.100 -0.031 0.000 1.025 310 T CB 0.606 69.467 68.868 -0.012 0.000 1.079 310 T HN -0.003 nan 8.240 nan 0.000 0.516 311 V N 1.417 121.316 119.914 -0.026 0.000 2.332 311 V HA -0.191 3.929 4.120 0.000 0.000 0.248 311 V C 2.945 179.025 176.094 -0.024 0.000 1.055 311 V CA 2.494 64.779 62.300 -0.026 0.000 1.038 311 V CB -1.442 30.370 31.823 -0.017 0.000 0.651 311 V HN 1.098 nan 8.190 nan 0.000 0.450 312 T N -0.266 114.278 114.554 -0.017 0.000 2.684 312 T HA -0.276 4.074 4.350 0.000 0.000 0.267 312 T C 2.056 176.745 174.700 -0.017 0.000 1.036 312 T CA 2.037 64.129 62.100 -0.013 0.000 1.148 312 T CB -0.285 68.580 68.868 -0.006 0.000 0.863 312 T HN 0.374 nan 8.240 nan 0.000 0.436 313 R N 0.911 121.398 120.500 -0.022 0.000 2.083 313 R HA -0.021 4.320 4.340 0.000 0.000 0.237 313 R C 2.280 178.555 176.300 -0.043 0.000 1.137 313 R CA 1.511 57.593 56.100 -0.030 0.000 0.951 313 R CB -0.705 29.565 30.300 -0.049 0.000 0.851 313 R HN 0.439 nan 8.270 nan 0.000 0.434 314 I N 0.204 120.743 120.570 -0.052 0.000 2.226 314 I HA -0.283 3.887 4.170 0.000 0.000 0.245 314 I C 2.099 178.192 176.117 -0.039 0.000 1.100 314 I CA 1.182 62.450 61.300 -0.055 0.000 1.374 314 I CB -0.278 37.687 38.000 -0.058 0.000 1.057 314 I HN 0.210 nan 8.210 nan 0.000 0.413 315 L N 0.449 121.655 121.223 -0.030 0.000 2.046 315 L HA -0.218 4.123 4.340 0.000 0.000 0.208 315 L C 2.302 179.162 176.870 -0.017 0.000 1.077 315 L CA 1.235 56.063 54.840 -0.021 0.000 0.747 315 L CB -0.779 41.271 42.059 -0.016 0.000 0.896 315 L HN 0.319 nan 8.230 nan 0.000 0.432 316 N N 0.354 119.044 118.700 -0.017 0.000 2.166 316 N HA -0.155 4.585 4.740 0.000 0.000 0.186 316 N C 1.852 177.355 175.510 -0.013 0.000 1.019 316 N CA 1.563 54.606 53.050 -0.011 0.000 0.856 316 N CB -0.313 38.169 38.487 -0.008 0.000 0.993 316 N HN 0.325 nan 8.380 nan 0.000 0.426 317 A N 0.836 123.642 122.820 -0.024 0.000 1.898 317 A HA 0.094 4.414 4.320 0.000 0.000 0.216 317 A C 2.356 179.924 177.584 -0.025 0.000 1.181 317 A CA 1.791 53.810 52.037 -0.029 0.000 0.620 317 A CB -0.894 18.077 19.000 -0.048 0.000 0.819 317 A HN 0.295 nan 8.150 nan 0.000 0.442 318 A N 0.024 122.829 122.820 -0.026 0.000 1.908 318 A HA -0.216 4.104 4.320 0.000 0.000 0.218 318 A C 2.143 179.722 177.584 -0.008 0.000 1.181 318 A CA 2.146 54.170 52.037 -0.021 0.000 0.627 318 A CB -0.525 18.462 19.000 -0.022 0.000 0.818 318 A HN 0.575 nan 8.150 nan 0.000 0.445 319 K N -0.374 120.024 120.400 -0.004 0.000 2.032 319 K HA -0.189 4.132 4.320 0.000 0.000 0.209 319 K C 2.244 178.855 176.600 0.019 0.000 1.048 319 K CA 1.579 57.869 56.287 0.005 0.000 0.927 319 K CB -0.212 32.290 32.500 0.002 0.000 0.712 319 K HN 0.466 nan 8.250 nan 0.000 0.441 320 R N -0.156 120.355 120.500 0.020 0.000 2.120 320 R HA -0.095 4.245 4.340 0.000 0.000 0.234 320 R C 2.380 178.722 176.300 0.070 0.000 1.123 320 R CA 1.139 57.266 56.100 0.045 0.000 0.975 320 R CB -0.288 30.032 30.300 0.034 0.000 0.866 320 R HN 0.266 nan 8.270 nan 0.000 0.446 321 A N 1.194 124.030 122.820 0.028 0.000 1.897 321 A HA -0.070 4.250 4.320 0.000 0.000 0.215 321 A C 2.167 179.781 177.584 0.050 0.000 1.181 321 A CA 0.940 52.985 52.037 0.014 0.000 0.620 321 A CB -0.367 18.616 19.000 -0.028 0.000 0.821 321 A HN 0.143 nan 8.150 nan 0.000 0.443 322 L N -0.608 120.637 121.223 0.037 0.000 2.109 322 L HA -0.132 4.208 4.340 0.000 0.000 0.207 322 L C 1.577 178.479 176.870 0.055 0.000 1.086 322 L CA 1.292 56.154 54.840 0.037 0.000 0.760 322 L CB -0.502 41.568 42.059 0.018 0.000 0.910 322 L HN 0.242 nan 8.230 nan 0.000 0.437 323 D N -1.520 118.914 120.400 0.058 0.000 2.347 323 D HA -0.078 4.562 4.640 0.000 0.000 0.215 323 D C 0.711 177.048 176.300 0.062 0.000 0.976 323 D CA 0.271 54.298 54.000 0.045 0.000 0.884 323 D CB -0.095 40.721 40.800 0.026 0.000 0.915 323 D HN 0.141 nan 8.370 nan 0.000 0.526 324 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758