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 2qc7_1_B DATA FIRST_RESID 33 DATA SEQUENCE VHTKGALPLD TVTFYKVIPK SKFVLVKFDT QYPYGEKQDE FKRLAENSAS DATA SEQUENCE SDDLLVAEVG ISDYGDKLNM ELSEKYKLDK ESYPVFYLFR DGDFENPVPY DATA SEQUENCE TGAVKVGAIQ RWLKGQGVYL GMPGCLPVYD ALAGEFIRAS GVEARQALLK DATA SEQUENCE QGQDNLSSVK ETQKKWAEQY LKIMGKILDQ GEDFPASEMT RIARLIEKNK DATA SEQUENCE MSDGKKEELQ KSLNILTAFQ KKGA 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.162 176.094 0.113 0.000 1.182 33 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 33 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 34 H N 1.722 120.781 119.070 -0.019 0.000 3.005 34 H HA 0.403 4.960 4.556 0.002 0.000 0.311 34 H C -1.260 174.070 175.328 0.003 0.000 1.366 34 H CA -0.082 55.966 56.048 0.000 0.000 1.210 34 H CB 2.517 32.272 29.762 -0.012 0.000 1.894 34 H HN 0.472 nan 8.280 nan 0.000 0.520 35 T N 3.062 117.564 114.554 -0.086 0.000 2.963 35 T HA 0.141 4.492 4.350 0.001 0.000 0.343 35 T C 0.188 174.881 174.700 -0.012 0.000 1.146 35 T CA -0.752 61.318 62.100 -0.049 0.000 1.016 35 T CB 0.800 69.593 68.868 -0.125 0.000 1.046 35 T HN 0.311 nan 8.240 nan 0.000 0.496 36 K N 2.350 122.777 120.400 0.046 0.000 2.320 36 K HA 0.145 4.466 4.320 0.001 0.000 0.269 36 K C 1.313 177.901 176.600 -0.021 0.000 1.182 36 K CA 1.300 57.615 56.287 0.047 0.000 1.190 36 K CB -0.667 31.849 32.500 0.026 0.000 0.850 36 K HN 0.992 nan 8.250 nan 0.000 0.467 37 G N 2.191 110.982 108.800 -0.014 0.000 2.481 37 G HA2 -0.204 3.756 3.960 0.001 0.000 0.200 37 G HA3 -0.204 3.756 3.960 0.001 0.000 0.200 37 G C -0.056 174.780 174.900 -0.107 0.000 1.012 37 G CA -0.173 44.888 45.100 -0.065 0.000 0.676 37 G HN 0.846 nan 8.290 nan 0.000 0.488 38 A N 0.538 123.260 122.820 -0.163 0.000 2.388 38 A HA 0.735 5.056 4.320 0.001 0.000 0.257 38 A C -0.049 177.474 177.584 -0.101 0.000 1.095 38 A CA 0.185 52.121 52.037 -0.169 0.000 0.791 38 A CB 0.842 19.729 19.000 -0.188 0.000 1.029 38 A HN 1.246 nan 8.150 nan 0.000 0.489 39 L N 4.635 125.813 121.223 -0.074 0.000 2.324 39 L HA 0.399 4.740 4.340 0.001 0.000 0.274 39 L C -2.506 174.315 176.870 -0.080 0.000 1.012 39 L CA -2.351 52.463 54.840 -0.043 0.000 0.859 39 L CB 2.010 44.038 42.059 -0.052 0.000 1.224 39 L HN 0.398 nan 8.230 nan 0.000 0.429 40 P HA 0.111 nan 4.420 nan 0.000 0.263 40 P C -1.041 176.230 177.300 -0.048 0.000 1.195 40 P CA 0.479 63.542 63.100 -0.061 0.000 0.762 40 P CB 0.542 32.250 31.700 0.014 0.000 0.799 41 L N 3.522 124.694 121.223 -0.084 0.000 2.354 41 L HA 0.581 4.922 4.340 0.001 0.000 0.269 41 L C 0.253 177.149 176.870 0.043 0.000 1.005 41 L CA -0.734 54.073 54.840 -0.055 0.000 0.819 41 L CB 2.103 44.038 42.059 -0.206 0.000 1.311 41 L HN 0.389 nan 8.230 nan 0.000 0.423 42 D N -1.541 118.933 120.400 0.123 0.000 2.714 42 D HA 0.250 4.891 4.640 0.001 0.000 0.278 42 D C 0.560 177.002 176.300 0.237 0.000 1.102 42 D CA -0.584 53.507 54.000 0.152 0.000 1.108 42 D CB 0.817 41.678 40.800 0.102 0.000 1.444 42 D HN 0.331 nan 8.370 nan 0.000 0.568 43 T N -0.745 113.924 114.554 0.192 0.000 2.836 43 T HA -0.119 4.232 4.350 0.001 0.000 0.268 43 T C 1.478 176.351 174.700 0.288 0.000 1.080 43 T CA 1.666 63.901 62.100 0.226 0.000 1.128 43 T CB -0.219 68.725 68.868 0.127 0.000 0.839 43 T HN 0.330 nan 8.240 nan 0.000 0.507 44 V N 0.371 120.421 119.914 0.227 0.000 2.695 44 V HA -0.042 4.078 4.120 0.001 0.000 0.230 44 V C 2.559 178.815 176.094 0.270 0.000 1.110 44 V CA 1.321 63.746 62.300 0.209 0.000 1.159 44 V CB -1.248 30.642 31.823 0.112 0.000 0.875 44 V HN 0.322 nan 8.190 nan 0.000 0.502 45 T N 1.213 115.880 114.554 0.188 0.000 2.602 45 T HA -0.389 3.962 4.350 0.001 0.000 0.264 45 T C 1.534 176.357 174.700 0.205 0.000 1.085 45 T CA 2.803 64.990 62.100 0.145 0.000 1.164 45 T CB -0.756 68.162 68.868 0.085 0.000 0.860 45 T HN 0.349 nan 8.240 nan 0.000 0.442 46 F N 1.137 121.127 119.950 0.066 0.000 2.088 46 F HA -0.360 4.167 4.527 0.001 0.000 0.296 46 F C 2.203 178.053 175.800 0.082 0.000 1.161 46 F CA 1.922 59.914 58.000 -0.014 0.000 1.236 46 F CB -0.565 38.388 39.000 -0.079 0.000 0.936 46 F HN 0.160 nan 8.300 nan 0.000 0.528 47 Y N 0.027 120.768 120.300 0.736 0.000 2.465 47 Y HA -0.192 4.359 4.550 0.001 0.000 0.289 47 Y C 2.266 178.431 175.900 0.442 0.000 1.150 47 Y CA 1.504 60.026 58.100 0.704 0.000 1.293 47 Y CB -0.692 37.919 38.460 0.251 0.000 0.977 47 Y HN 0.167 nan 8.280 nan 0.000 0.556 48 K N -0.468 120.173 120.400 0.402 0.000 2.167 48 K HA -0.044 4.277 4.320 0.001 0.000 0.203 48 K C 1.650 178.337 176.600 0.144 0.000 1.052 48 K CA 0.876 57.303 56.287 0.233 0.000 0.956 48 K CB 0.133 32.728 32.500 0.160 0.000 0.735 48 K HN 0.149 nan 8.250 nan 0.000 0.451 49 V N 0.968 120.924 119.914 0.071 0.000 2.374 49 V HA -0.153 3.967 4.120 0.001 0.000 0.241 49 V C 2.113 178.148 176.094 -0.099 0.000 1.034 49 V CA 0.697 62.972 62.300 -0.043 0.000 1.037 49 V CB -0.405 31.337 31.823 -0.135 0.000 0.682 49 V HN 0.161 nan 8.190 nan 0.000 0.463 50 I N 0.933 121.378 120.570 -0.209 0.000 2.113 50 I HA -0.200 3.971 4.170 0.001 0.000 0.242 50 I C -0.078 175.943 176.117 -0.160 0.000 1.057 50 I CA 2.077 63.189 61.300 -0.313 0.000 1.314 50 I CB -2.815 34.823 38.000 -0.603 0.000 1.022 50 I HN 0.351 nan 8.210 nan 0.000 0.408 51 P HA -0.101 nan 4.420 nan 0.000 0.236 51 P C 1.296 178.604 177.300 0.013 0.000 1.172 51 P CA 1.134 64.256 63.100 0.037 0.000 0.759 51 P CB -0.039 31.770 31.700 0.181 0.000 0.843 52 K N -1.693 118.698 120.400 -0.015 0.000 2.335 52 K HA 0.225 4.546 4.320 0.001 0.000 0.195 52 K C 0.609 177.187 176.600 -0.037 0.000 1.058 52 K CA 0.496 56.775 56.287 -0.014 0.000 0.988 52 K CB 0.272 32.769 32.500 -0.004 0.000 0.880 52 K HN 0.047 nan 8.250 nan 0.000 0.513 53 S N 1.298 116.961 115.700 -0.062 0.000 2.475 53 S HA 0.242 4.713 4.470 0.001 0.000 0.298 53 S C 0.909 175.432 174.600 -0.128 0.000 1.119 53 S CA -0.619 57.539 58.200 -0.070 0.000 1.085 53 S CB 2.145 65.317 63.200 -0.046 0.000 1.028 53 S HN 0.060 nan 8.310 nan 0.000 0.489 54 K N 1.667 121.951 120.400 -0.193 0.000 2.034 54 K HA -0.118 4.203 4.320 0.001 0.000 0.214 54 K C -0.340 175.884 176.600 -0.628 0.000 1.051 54 K CA 1.552 57.561 56.287 -0.464 0.000 0.931 54 K CB -0.193 31.971 32.500 -0.561 0.000 0.715 54 K HN 0.490 nan 8.250 nan 0.000 0.446 55 F N 0.628 120.577 119.950 -0.002 0.000 2.493 55 F HA 0.361 4.889 4.527 0.001 0.000 0.329 55 F C -0.615 175.178 175.800 -0.013 0.000 1.126 55 F CA -1.225 56.775 58.000 0.001 0.000 0.937 55 F CB 2.045 41.042 39.000 -0.005 0.000 1.146 55 F HN -0.323 nan 8.300 nan 0.000 0.442 56 V N 4.526 124.550 119.914 0.184 0.000 2.638 56 V HA 0.402 4.522 4.120 0.001 0.000 0.306 56 V C -1.209 174.959 176.094 0.123 0.000 1.052 56 V CA -0.746 61.586 62.300 0.055 0.000 0.885 56 V CB 2.252 33.994 31.823 -0.135 0.000 0.999 56 V HN 0.498 nan 8.190 nan 0.000 0.424 57 L N 6.571 127.852 121.223 0.097 0.000 2.295 57 L HA 0.657 4.998 4.340 0.001 0.000 0.281 57 L C -0.368 176.551 176.870 0.081 0.000 1.018 57 L CA 0.037 54.988 54.840 0.184 0.000 0.841 57 L CB 1.378 43.565 42.059 0.213 0.000 1.218 57 L HN 0.449 nan 8.230 nan 0.000 0.424 58 V N 4.831 124.768 119.914 0.038 0.000 2.686 58 V HA 0.417 4.538 4.120 0.001 0.000 0.295 58 V C 0.293 176.164 176.094 -0.372 0.000 1.057 58 V CA -0.688 61.425 62.300 -0.312 0.000 1.012 58 V CB 1.429 32.888 31.823 -0.607 0.000 1.006 58 V HN 0.696 nan 8.190 nan 0.000 0.477 59 K N 4.487 124.491 120.400 -0.661 0.000 2.579 59 K HA 0.351 4.671 4.320 0.001 0.000 0.225 59 K C -1.308 174.832 176.600 -0.766 0.000 0.992 59 K CA -0.401 55.309 56.287 -0.961 0.000 1.018 59 K CB 0.513 32.109 32.500 -1.507 0.000 1.249 59 K HN 0.450 nan 8.250 nan 0.000 0.489 60 F N 2.867 122.555 119.950 -0.436 0.000 2.495 60 F HA 0.207 4.735 4.527 0.001 0.000 0.365 60 F C 1.093 176.623 175.800 -0.450 0.000 1.090 60 F CA 0.635 58.418 58.000 -0.361 0.000 1.235 60 F CB 0.584 39.456 39.000 -0.212 0.000 1.119 60 F HN 0.522 nan 8.300 nan 0.000 0.562 61 D N 0.616 120.715 120.400 -0.501 0.000 2.725 61 D HA 0.051 4.692 4.640 0.001 0.000 0.292 61 D C -0.908 175.002 176.300 -0.651 0.000 1.288 61 D CA -0.508 53.160 54.000 -0.552 0.000 0.784 61 D CB 1.917 42.510 40.800 -0.346 0.000 1.308 61 D HN 0.470 nan 8.370 nan 0.000 0.429 62 T N 0.405 114.756 114.554 -0.338 0.000 2.791 62 T HA -0.032 4.319 4.350 0.001 0.000 0.323 62 T C 1.381 175.993 174.700 -0.147 0.000 1.082 62 T CA 0.950 62.965 62.100 -0.142 0.000 1.084 62 T CB 1.010 69.926 68.868 0.081 0.000 0.992 62 T HN 0.482 nan 8.240 nan 0.000 0.547 63 Q N 2.134 121.837 119.800 -0.161 0.000 2.082 63 Q HA -0.125 4.216 4.340 0.001 0.000 0.211 63 Q C -0.213 175.673 176.000 -0.190 0.000 1.002 63 Q CA 1.987 57.613 55.803 -0.295 0.000 0.868 63 Q CB -0.377 28.043 28.738 -0.530 0.000 0.931 63 Q HN 0.863 nan 8.270 nan 0.000 0.414 64 Y N 0.821 121.120 120.300 -0.000 0.000 2.662 64 Y HA 0.395 4.945 4.550 0.001 0.000 0.358 64 Y C -1.957 173.954 175.900 0.019 0.000 1.041 64 Y CA -2.755 55.343 58.100 -0.004 0.000 1.184 64 Y CB 0.902 39.358 38.460 -0.006 0.000 1.114 64 Y HN 0.221 nan 8.280 nan 0.000 0.650 65 P HA 0.018 nan 4.420 nan 0.000 0.271 65 P C -0.840 176.603 177.300 0.238 0.000 1.244 65 P CA 0.527 63.719 63.100 0.153 0.000 0.793 65 P CB 1.668 33.414 31.700 0.077 0.000 0.984 66 Y N -0.839 119.510 120.300 0.082 0.000 2.942 66 Y HA 0.402 4.953 4.550 0.002 0.000 0.254 66 Y C 0.472 176.418 175.900 0.077 0.000 2.044 66 Y CA 0.331 58.478 58.100 0.078 0.000 1.022 66 Y CB 0.529 39.031 38.460 0.069 0.000 2.648 66 Y HN 0.854 nan 8.280 nan 0.000 0.369 67 G N 1.892 110.445 108.800 -0.411 0.000 2.894 67 G HA2 -0.232 3.728 3.960 0.001 0.000 0.247 67 G HA3 -0.232 3.728 3.960 0.001 0.000 0.247 67 G C 0.797 175.591 174.900 -0.175 0.000 1.442 67 G CA 0.428 45.306 45.100 -0.369 0.000 0.897 67 G HN 0.979 nan 8.290 nan 0.000 0.550 68 E N 0.865 121.001 120.200 -0.107 0.000 2.077 68 E HA -0.258 4.093 4.350 0.001 0.000 0.193 68 E C 2.358 178.994 176.600 0.061 0.000 0.989 68 E CA 1.956 58.352 56.400 -0.007 0.000 0.800 68 E CB -0.427 29.267 29.700 -0.011 0.000 0.746 68 E HN 0.885 nan 8.360 nan 0.000 0.452 69 K N 0.720 121.155 120.400 0.057 0.000 2.127 69 K HA -0.340 3.981 4.320 0.001 0.000 0.212 69 K C 2.293 179.004 176.600 0.184 0.000 1.050 69 K CA 2.214 58.567 56.287 0.110 0.000 0.929 69 K CB -0.518 32.044 32.500 0.104 0.000 0.715 69 K HN 0.162 nan 8.250 nan 0.000 0.457 70 Q N 1.720 121.643 119.800 0.204 0.000 1.990 70 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 70 Q C 1.344 177.509 176.000 0.274 0.000 0.980 70 Q CA 2.225 58.194 55.803 0.277 0.000 0.832 70 Q CB -0.309 28.625 28.738 0.325 0.000 0.897 70 Q HN 0.359 nan 8.270 nan 0.000 0.427 71 D N 0.208 120.745 120.400 0.228 0.000 2.332 71 D HA -0.190 4.450 4.640 0.001 0.000 0.209 71 D C 1.413 177.794 176.300 0.135 0.000 0.988 71 D CA 1.323 55.425 54.000 0.170 0.000 0.912 71 D CB 0.018 40.900 40.800 0.138 0.000 0.899 71 D HN 0.435 nan 8.370 nan 0.000 0.477 72 E N -0.961 119.336 120.200 0.161 0.000 2.140 72 E HA -0.037 4.314 4.350 0.001 0.000 0.191 72 E C 1.782 178.491 176.600 0.181 0.000 0.973 72 E CA 0.007 56.486 56.400 0.131 0.000 0.829 72 E CB -0.263 29.505 29.700 0.113 0.000 0.781 72 E HN 0.325 nan 8.360 nan 0.000 0.466 73 F N 2.931 122.941 119.950 0.100 0.000 2.171 73 F HA -0.117 4.411 4.527 0.002 0.000 0.300 73 F C 1.923 177.759 175.800 0.060 0.000 1.090 73 F CA 1.297 59.366 58.000 0.115 0.000 1.293 73 F CB 0.044 39.129 39.000 0.141 0.000 1.013 73 F HN -0.148 nan 8.300 nan 0.000 0.486 74 K N -0.138 120.284 120.400 0.037 0.000 2.063 74 K HA -0.234 4.087 4.320 0.001 0.000 0.208 74 K C 2.346 178.876 176.600 -0.117 0.000 1.048 74 K CA 1.748 57.989 56.287 -0.076 0.000 0.928 74 K CB -0.333 32.186 32.500 0.032 0.000 0.713 74 K HN 0.241 nan 8.250 nan 0.000 0.442 75 R N 0.787 121.256 120.500 -0.051 0.000 2.073 75 R HA -0.090 4.251 4.340 0.001 0.000 0.229 75 R C 2.320 178.567 176.300 -0.089 0.000 1.120 75 R CA 0.754 56.824 56.100 -0.050 0.000 0.967 75 R CB -0.207 30.084 30.300 -0.015 0.000 0.862 75 R HN 0.061 nan 8.270 nan 0.000 0.436 76 L N 0.734 121.896 121.223 -0.102 0.000 2.042 76 L HA -0.148 4.193 4.340 0.001 0.000 0.210 76 L C 2.207 178.970 176.870 -0.179 0.000 1.076 76 L CA 2.168 56.940 54.840 -0.113 0.000 0.749 76 L CB -0.743 41.287 42.059 -0.049 0.000 0.893 76 L HN 0.243 nan 8.230 nan 0.000 0.432 77 A N -0.871 121.760 122.820 -0.315 0.000 1.858 77 A HA -0.250 4.071 4.320 0.001 0.000 0.216 77 A C 2.142 179.637 177.584 -0.149 0.000 1.190 77 A CA 1.806 53.668 52.037 -0.291 0.000 0.617 77 A CB -0.751 18.008 19.000 -0.401 0.000 0.827 77 A HN 0.561 nan 8.150 nan 0.000 0.443 78 E N -0.101 120.029 120.200 -0.117 0.000 2.401 78 E HA -0.151 4.200 4.350 0.001 0.000 0.199 78 E C 1.153 177.726 176.600 -0.046 0.000 1.023 78 E CA 0.927 57.293 56.400 -0.055 0.000 0.859 78 E CB -0.089 29.590 29.700 -0.035 0.000 0.780 78 E HN 0.581 nan 8.360 nan 0.000 0.523 79 N N -0.744 117.913 118.700 -0.071 0.000 2.409 79 N HA -0.061 4.680 4.740 0.001 0.000 0.174 79 N C 1.617 177.089 175.510 -0.063 0.000 1.037 79 N CA 0.900 53.907 53.050 -0.072 0.000 0.898 79 N CB -0.010 38.426 38.487 -0.085 0.000 1.010 79 N HN 0.068 nan 8.380 nan 0.000 0.445 80 S N 1.101 116.764 115.700 -0.061 0.000 2.387 80 S HA -0.150 4.321 4.470 0.001 0.000 0.230 80 S C 2.056 176.649 174.600 -0.013 0.000 1.035 80 S CA 1.044 59.219 58.200 -0.041 0.000 1.014 80 S CB -0.718 62.457 63.200 -0.042 0.000 0.836 80 S HN 0.341 nan 8.310 nan 0.000 0.466 81 A N 1.208 124.026 122.820 -0.004 0.000 2.277 81 A HA -0.067 4.254 4.320 0.001 0.000 0.220 81 A C 1.470 179.087 177.584 0.055 0.000 1.181 81 A CA 1.525 53.583 52.037 0.034 0.000 0.678 81 A CB -0.697 18.336 19.000 0.056 0.000 0.795 81 A HN 0.647 nan 8.150 nan 0.000 0.489 82 S N -0.613 115.100 115.700 0.022 0.000 2.665 82 S HA 0.448 4.919 4.470 0.001 0.000 0.235 82 S C -0.332 174.279 174.600 0.019 0.000 1.084 82 S CA -0.172 58.048 58.200 0.034 0.000 1.151 82 S CB 0.477 63.670 63.200 -0.012 0.000 1.151 82 S HN 0.265 nan 8.310 nan 0.000 0.461 83 S N 1.532 117.264 115.700 0.053 0.000 2.548 83 S HA 0.167 4.637 4.470 0.001 0.000 0.168 83 S C -0.123 174.551 174.600 0.124 0.000 1.068 83 S CA -0.719 57.530 58.200 0.082 0.000 1.129 83 S CB 0.702 63.896 63.200 -0.011 0.000 1.435 83 S HN 0.223 nan 8.310 nan 0.000 0.410 84 D N 2.371 122.867 120.400 0.160 0.000 2.190 84 D HA -0.163 4.478 4.640 0.001 0.000 0.200 84 D C 1.579 177.947 176.300 0.114 0.000 0.992 84 D CA 1.478 55.546 54.000 0.113 0.000 0.854 84 D CB 0.032 40.890 40.800 0.096 0.000 0.936 84 D HN 0.659 nan 8.370 nan 0.000 0.462 85 D N 0.267 120.768 120.400 0.169 0.000 2.149 85 D HA -0.098 4.543 4.640 0.001 0.000 0.201 85 D C 1.234 177.676 176.300 0.237 0.000 0.972 85 D CA 0.005 54.134 54.000 0.215 0.000 0.835 85 D CB -0.317 40.677 40.800 0.324 0.000 0.966 85 D HN 0.190 nan 8.370 nan 0.000 0.476 86 L N 0.526 121.851 121.223 0.169 0.000 2.334 86 L HA 0.456 4.797 4.340 0.001 0.000 0.277 86 L C -1.017 175.897 176.870 0.073 0.000 1.075 86 L CA -0.852 54.066 54.840 0.130 0.000 0.804 86 L CB 1.328 43.410 42.059 0.038 0.000 1.174 86 L HN -0.007 nan 8.230 nan 0.000 0.438 87 L N 6.062 127.322 121.223 0.063 0.000 2.438 87 L HA 0.677 5.018 4.340 0.001 0.000 0.270 87 L C -1.535 175.334 176.870 -0.002 0.000 0.972 87 L CA -0.501 54.345 54.840 0.011 0.000 0.831 87 L CB 1.913 43.966 42.059 -0.011 0.000 1.273 87 L HN 0.475 nan 8.230 nan 0.000 0.405 88 V N 4.873 124.774 119.914 -0.022 0.000 2.495 88 V HA 1.040 5.161 4.120 0.001 0.000 0.298 88 V C -0.416 175.658 176.094 -0.034 0.000 1.031 88 V CA 0.609 62.906 62.300 -0.005 0.000 0.871 88 V CB 1.052 32.887 31.823 0.019 0.000 0.988 88 V HN 1.274 nan 8.190 nan 0.000 0.432 89 A N 5.098 127.893 122.820 -0.042 0.000 2.507 89 A HA 1.031 5.352 4.320 0.001 0.000 0.284 89 A C -0.707 176.826 177.584 -0.085 0.000 1.281 89 A CA -0.327 51.657 52.037 -0.087 0.000 0.744 89 A CB 1.785 20.655 19.000 -0.217 0.000 1.332 89 A HN 1.278 nan 8.150 nan 0.000 0.454 90 E N -0.601 119.480 120.200 -0.198 0.000 2.354 90 E HA 0.554 4.905 4.350 0.001 0.000 0.283 90 E C -1.851 174.550 176.600 -0.332 0.000 0.938 90 E CA -0.830 55.392 56.400 -0.298 0.000 0.777 90 E CB 1.637 31.245 29.700 -0.153 0.000 1.222 90 E HN 0.361 nan 8.360 nan 0.000 0.423 91 V N 1.862 121.510 119.914 -0.444 0.000 2.435 91 V HA 0.594 4.715 4.120 0.001 0.000 0.290 91 V C 0.674 176.621 176.094 -0.244 0.000 1.030 91 V CA -0.118 62.010 62.300 -0.287 0.000 0.881 91 V CB 1.589 33.252 31.823 -0.267 0.000 0.983 91 V HN 0.893 nan 8.190 nan 0.000 0.445 92 G N 4.442 113.151 108.800 -0.151 0.000 4.420 92 G HA2 0.319 4.280 3.960 0.001 0.000 0.299 92 G HA3 0.319 4.280 3.960 0.001 0.000 0.299 92 G C 0.107 174.925 174.900 -0.135 0.000 1.343 92 G CA -0.261 44.751 45.100 -0.146 0.000 1.272 92 G HN 0.748 nan 8.290 nan 0.000 0.610 93 I N 1.590 122.069 120.570 -0.151 0.000 2.845 93 I HA 0.283 4.454 4.170 0.001 0.000 0.296 93 I C 0.276 176.348 176.117 -0.076 0.000 1.216 93 I CA 0.264 61.511 61.300 -0.087 0.000 1.438 93 I CB 0.930 38.896 38.000 -0.057 0.000 1.342 93 I HN 0.240 nan 8.210 nan 0.000 0.577 94 S N 3.686 119.377 115.700 -0.014 0.000 2.541 94 S HA 0.333 4.804 4.470 0.001 0.000 0.280 94 S C -0.145 174.495 174.600 0.067 0.000 1.112 94 S CA -0.681 57.532 58.200 0.023 0.000 0.925 94 S CB 1.847 65.022 63.200 -0.041 0.000 1.067 94 S HN 0.806 nan 8.310 nan 0.000 0.479 95 D N 1.112 121.578 120.400 0.109 0.000 2.262 95 D HA 0.217 4.858 4.640 0.001 0.000 0.212 95 D C 0.168 176.441 176.300 -0.045 0.000 0.964 95 D CA 0.569 54.575 54.000 0.011 0.000 0.875 95 D CB 0.032 40.794 40.800 -0.065 0.000 0.996 95 D HN 0.606 nan 8.370 nan 0.000 0.497 96 Y N 0.244 120.547 120.300 0.005 0.000 2.262 96 Y HA 0.258 4.808 4.550 0.001 0.000 0.402 96 Y C 2.086 177.985 175.900 -0.001 0.000 1.320 96 Y CA 0.688 58.789 58.100 0.002 0.000 1.895 96 Y CB -0.592 37.868 38.460 -0.001 0.000 1.662 96 Y HN 0.099 nan 8.280 nan 0.000 0.671 97 G N 0.037 108.954 108.800 0.195 0.000 2.686 97 G HA2 -0.368 3.593 3.960 0.001 0.000 0.359 97 G HA3 -0.368 3.593 3.960 0.001 0.000 0.359 97 G C -0.135 174.800 174.900 0.059 0.000 1.222 97 G CA 0.843 46.004 45.100 0.102 0.000 0.956 97 G HN 0.674 nan 8.290 nan 0.000 0.565 98 D N 1.297 121.724 120.400 0.046 0.000 2.217 98 D HA 0.539 5.180 4.640 0.001 0.000 0.248 98 D C 0.991 177.307 176.300 0.026 0.000 1.008 98 D CA 0.474 54.493 54.000 0.031 0.000 0.914 98 D CB 1.115 41.932 40.800 0.029 0.000 1.182 98 D HN 0.823 nan 8.370 nan 0.000 0.451 99 K N 1.378 121.790 120.400 0.019 0.000 2.620 99 K HA 0.097 4.418 4.320 0.001 0.000 0.278 99 K C -0.119 176.496 176.600 0.025 0.000 0.967 99 K CA 0.632 56.931 56.287 0.019 0.000 1.017 99 K CB -0.163 32.347 32.500 0.016 0.000 0.853 99 K HN 0.521 nan 8.250 nan 0.000 0.504 100 L N 1.691 122.931 121.223 0.029 0.000 2.969 100 L HA 0.206 4.547 4.340 0.001 0.000 0.250 100 L C 0.446 177.338 176.870 0.038 0.000 0.953 100 L CA -0.030 54.828 54.840 0.030 0.000 1.066 100 L CB 0.573 42.642 42.059 0.017 0.000 1.497 100 L HN 1.093 nan 8.230 nan 0.000 0.512 101 N N 2.362 121.094 118.700 0.053 0.000 2.853 101 N HA -0.297 4.444 4.740 0.001 0.000 0.239 101 N C 1.469 177.030 175.510 0.085 0.000 0.967 101 N CA 1.458 54.553 53.050 0.075 0.000 0.973 101 N CB -0.383 38.143 38.487 0.065 0.000 1.104 101 N HN 0.560 nan 8.380 nan 0.000 0.602 102 M N 0.904 120.544 119.600 0.067 0.000 2.113 102 M HA -0.253 4.228 4.480 0.001 0.000 0.255 102 M C 2.008 178.352 176.300 0.073 0.000 1.073 102 M CA 1.924 57.266 55.300 0.070 0.000 1.091 102 M CB -1.054 31.573 32.600 0.045 0.000 1.309 102 M HN 0.236 nan 8.290 nan 0.000 0.407 103 E N -0.060 120.176 120.200 0.059 0.000 2.271 103 E HA -0.256 4.095 4.350 0.001 0.000 0.209 103 E C 1.918 178.563 176.600 0.076 0.000 1.046 103 E CA 1.494 57.926 56.400 0.054 0.000 0.840 103 E CB -0.140 29.591 29.700 0.051 0.000 0.738 103 E HN 0.510 nan 8.360 nan 0.000 0.470 104 L N -0.920 120.371 121.223 0.115 0.000 2.127 104 L HA -0.074 4.267 4.340 0.001 0.000 0.203 104 L C 2.568 179.556 176.870 0.197 0.000 1.080 104 L CA 0.866 55.814 54.840 0.180 0.000 0.768 104 L CB -0.309 41.896 42.059 0.243 0.000 0.924 104 L HN 0.084 nan 8.230 nan 0.000 0.444 105 S N -0.439 115.351 115.700 0.151 0.000 2.400 105 S HA -0.176 4.295 4.470 0.001 0.000 0.232 105 S C 1.857 176.500 174.600 0.071 0.000 1.025 105 S CA 1.228 59.496 58.200 0.114 0.000 0.993 105 S CB -0.097 63.196 63.200 0.155 0.000 0.808 105 S HN 0.347 nan 8.310 nan 0.000 0.478 106 E N 1.298 121.530 120.200 0.055 0.000 2.006 106 E HA -0.111 4.240 4.350 0.001 0.000 0.192 106 E C 2.112 178.696 176.600 -0.027 0.000 0.993 106 E CA 1.068 57.476 56.400 0.013 0.000 0.808 106 E CB -0.692 29.012 29.700 0.008 0.000 0.764 106 E HN 0.372 nan 8.360 nan 0.000 0.449 107 K N 0.301 120.675 120.400 -0.044 0.000 2.089 107 K HA -0.165 4.156 4.320 0.001 0.000 0.210 107 K C 0.419 176.807 176.600 -0.354 0.000 1.048 107 K CA 1.224 57.389 56.287 -0.203 0.000 0.926 107 K CB -0.336 32.027 32.500 -0.228 0.000 0.714 107 K HN 0.104 nan 8.250 nan 0.000 0.448 108 Y N 1.319 121.588 120.300 -0.052 0.000 2.958 108 Y HA 0.236 4.787 4.550 0.001 0.000 0.336 108 Y C -0.495 175.346 175.900 -0.098 0.000 1.160 108 Y CA -1.229 56.804 58.100 -0.113 0.000 1.292 108 Y CB 0.664 38.928 38.460 -0.326 0.000 1.306 108 Y HN -0.233 nan 8.280 nan 0.000 0.547 109 K N 2.779 123.202 120.400 0.039 0.000 2.296 109 K HA -0.099 4.222 4.320 0.001 0.000 0.247 109 K C -0.599 176.030 176.600 0.048 0.000 1.301 109 K CA 0.788 57.096 56.287 0.034 0.000 1.281 109 K CB -0.563 31.956 32.500 0.032 0.000 0.738 109 K HN 0.516 nan 8.250 nan 0.000 0.524 110 L N 2.039 123.281 121.223 0.032 0.000 2.409 110 L HA 0.483 4.824 4.340 0.001 0.000 0.255 110 L C -0.776 176.084 176.870 -0.017 0.000 1.027 110 L CA -0.824 54.033 54.840 0.027 0.000 0.834 110 L CB 2.486 44.571 42.059 0.043 0.000 1.426 110 L HN 0.642 nan 8.230 nan 0.000 0.411 111 D N -0.448 119.891 120.400 -0.103 0.000 2.819 111 D HA 0.278 4.919 4.640 0.001 0.000 0.232 111 D C 0.022 175.988 176.300 -0.557 0.000 1.160 111 D CA -0.637 53.239 54.000 -0.207 0.000 0.858 111 D CB 1.708 42.427 40.800 -0.136 0.000 1.610 111 D HN 0.290 nan 8.370 nan 0.000 0.481 112 K N 0.836 120.898 120.400 -0.563 0.000 2.152 112 K HA -0.185 4.136 4.320 0.001 0.000 0.206 112 K C 1.478 177.764 176.600 -0.523 0.000 1.048 112 K CA 1.446 57.249 56.287 -0.807 0.000 0.933 112 K CB -0.211 32.155 32.500 -0.222 0.000 0.721 112 K HN 0.554 nan 8.250 nan 0.000 0.447 113 E N 0.737 120.766 120.200 -0.285 0.000 2.339 113 E HA -0.186 4.165 4.350 0.001 0.000 0.201 113 E C 1.057 177.577 176.600 -0.132 0.000 1.015 113 E CA 1.346 57.654 56.400 -0.153 0.000 0.841 113 E CB -0.253 29.392 29.700 -0.091 0.000 0.754 113 E HN 0.267 nan 8.360 nan 0.000 0.508 114 S N -0.499 115.077 115.700 -0.206 0.000 2.524 114 S HA 0.071 4.542 4.470 0.001 0.000 0.222 114 S C -0.063 174.586 174.600 0.082 0.000 1.040 114 S CA -0.520 57.651 58.200 -0.049 0.000 0.915 114 S CB 0.007 63.206 63.200 -0.002 0.000 0.831 114 S HN 0.149 nan 8.310 nan 0.000 0.492 115 Y N 3.947 124.300 120.300 0.088 0.000 2.987 115 Y HA 0.061 4.612 4.550 0.002 0.000 0.339 115 Y C -1.660 174.305 175.900 0.109 0.000 1.272 115 Y CA -2.164 55.994 58.100 0.096 0.000 1.562 115 Y CB -0.866 37.635 38.460 0.069 0.000 1.253 115 Y HN 0.195 nan 8.280 nan 0.000 0.604 116 P HA 0.410 nan 4.420 nan 0.000 0.277 116 P C -1.106 176.451 177.300 0.428 0.000 1.276 116 P CA -0.299 62.989 63.100 0.312 0.000 0.788 116 P CB 1.490 33.414 31.700 0.373 0.000 1.114 117 V N -0.614 119.507 119.914 0.346 0.000 2.817 117 V HA 0.404 4.524 4.120 0.001 0.000 0.303 117 V C -0.794 175.591 176.094 0.485 0.000 1.151 117 V CA -0.368 62.255 62.300 0.539 0.000 0.929 117 V CB 1.616 33.742 31.823 0.505 0.000 1.030 117 V HN 0.398 nan 8.190 nan 0.000 0.427 118 F N 3.521 123.773 119.950 0.503 0.000 2.529 118 F HA 0.789 5.316 4.527 0.001 0.000 0.320 118 F C -0.896 175.321 175.800 0.694 0.000 1.118 118 F CA -0.673 57.635 58.000 0.514 0.000 0.915 118 F CB 2.111 41.293 39.000 0.304 0.000 1.161 118 F HN 0.371 nan 8.300 nan 0.000 0.445 119 Y N 3.051 123.665 120.300 0.524 0.000 2.406 119 Y HA 0.466 5.017 4.550 0.001 0.000 0.340 119 Y C -0.860 175.304 175.900 0.439 0.000 0.975 119 Y CA -1.483 56.867 58.100 0.417 0.000 1.056 119 Y CB 1.934 40.547 38.460 0.255 0.000 1.210 119 Y HN 0.377 nan 8.280 nan 0.000 0.448 120 L N 5.151 126.657 121.223 0.472 0.000 2.288 120 L HA 0.507 4.847 4.340 0.001 0.000 0.283 120 L C -1.289 175.753 176.870 0.286 0.000 1.072 120 L CA -0.357 54.698 54.840 0.359 0.000 0.862 120 L CB -0.900 41.242 42.059 0.139 0.000 1.245 120 L HN 0.404 nan 8.230 nan 0.000 0.432 121 F N 4.869 124.911 119.950 0.152 0.000 2.456 121 F HA 0.408 4.936 4.527 0.001 0.000 0.358 121 F C 0.850 176.685 175.800 0.057 0.000 1.095 121 F CA -0.343 57.702 58.000 0.073 0.000 1.216 121 F CB 0.543 39.509 39.000 -0.057 0.000 1.125 121 F HN 0.471 nan 8.300 nan 0.000 0.549 122 R N 1.995 122.588 120.500 0.156 0.000 2.502 122 R HA 0.344 4.685 4.340 0.001 0.000 0.300 122 R C -1.177 175.071 176.300 -0.087 0.000 0.984 122 R CA -0.915 55.205 56.100 0.032 0.000 0.882 122 R CB 1.274 31.652 30.300 0.129 0.000 1.180 122 R HN 0.629 nan 8.270 nan 0.000 0.444 123 D N 2.648 122.904 120.400 -0.240 0.000 2.689 123 D HA -0.185 4.456 4.640 0.001 0.000 0.237 123 D C 0.882 177.144 176.300 -0.063 0.000 1.148 123 D CA 2.095 55.992 54.000 -0.171 0.000 0.656 123 D CB -0.934 39.779 40.800 -0.146 0.000 1.050 123 D HN 1.172 nan 8.370 nan 0.000 0.426 124 G N 0.346 109.111 108.800 -0.057 0.000 2.166 124 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 124 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 124 G C 0.087 174.998 174.900 0.019 0.000 0.986 124 G CA 0.447 45.521 45.100 -0.043 0.000 0.683 124 G HN 0.607 nan 8.290 nan 0.000 0.527 125 D N -0.969 119.468 120.400 0.061 0.000 2.455 125 D HA 0.251 4.892 4.640 0.001 0.000 0.241 125 D C 0.836 177.249 176.300 0.189 0.000 1.138 125 D CA -0.093 53.990 54.000 0.138 0.000 0.877 125 D CB 0.254 41.121 40.800 0.112 0.000 1.187 125 D HN 0.085 nan 8.370 nan 0.000 0.451 126 F N 1.294 121.423 119.950 0.299 0.000 2.717 126 F HA 0.132 4.660 4.527 0.001 0.000 0.295 126 F C 1.943 177.987 175.800 0.406 0.000 1.117 126 F CA 0.092 58.353 58.000 0.435 0.000 1.361 126 F CB 0.709 39.922 39.000 0.355 0.000 1.112 126 F HN 0.432 nan 8.300 nan 0.000 0.594 127 E N -1.131 119.305 120.200 0.393 0.000 2.641 127 E HA 0.119 4.469 4.350 0.001 0.000 0.224 127 E C -0.346 176.365 176.600 0.185 0.000 0.951 127 E CA 0.042 56.607 56.400 0.275 0.000 1.102 127 E CB 0.335 30.146 29.700 0.185 0.000 1.091 127 E HN 0.081 nan 8.360 nan 0.000 0.507 128 N N 2.296 121.081 118.700 0.142 0.000 2.914 128 N HA 0.153 4.894 4.740 0.001 0.000 0.304 128 N C -2.699 172.822 175.510 0.017 0.000 1.727 128 N CA -1.282 51.818 53.050 0.083 0.000 0.986 128 N CB 0.950 39.484 38.487 0.079 0.000 1.297 128 N HN 0.066 nan 8.380 nan 0.000 0.490 129 P HA 0.186 nan 4.420 nan 0.000 0.293 129 P C -0.224 177.052 177.300 -0.041 0.000 1.300 129 P CA -0.402 62.575 63.100 -0.205 0.000 0.792 129 P CB 1.297 32.588 31.700 -0.681 0.000 0.925 130 V N 6.341 126.275 119.914 0.033 0.000 2.479 130 V HA 0.134 4.255 4.120 0.001 0.000 0.281 130 V C -1.924 174.268 176.094 0.162 0.000 1.031 130 V CA -1.200 61.174 62.300 0.124 0.000 1.038 130 V CB 0.033 31.973 31.823 0.195 0.000 0.981 130 V HN 0.539 nan 8.190 nan 0.000 0.478 131 P HA 0.271 nan 4.420 nan 0.000 0.282 131 P C -1.191 176.038 177.300 -0.119 0.000 1.249 131 P CA -0.424 62.487 63.100 -0.315 0.000 0.806 131 P CB 0.491 31.814 31.700 -0.628 0.000 0.984 132 Y N 0.986 121.049 120.300 -0.395 0.000 2.328 132 Y HA 0.416 4.967 4.550 0.001 0.000 0.337 132 Y C 0.760 176.313 175.900 -0.578 0.000 1.008 132 Y CA 0.061 57.538 58.100 -1.039 0.000 1.129 132 Y CB 1.415 39.293 38.460 -0.969 0.000 1.185 132 Y HN 0.275 nan 8.280 nan 0.000 0.476 133 T N 4.714 118.655 114.554 -1.021 0.000 3.266 133 T HA 0.354 4.705 4.350 0.001 0.000 0.278 133 T C 0.619 174.758 174.700 -0.935 0.000 1.010 133 T CA 0.267 61.942 62.100 -0.709 0.000 0.909 133 T CB -1.016 67.591 68.868 -0.435 0.000 1.122 133 T HN 0.942 nan 8.240 nan 0.000 0.536 134 G N 1.189 108.838 108.800 -1.919 0.000 2.514 134 G HA2 0.635 4.596 3.960 0.001 0.000 0.245 134 G HA3 0.635 4.596 3.960 0.001 0.000 0.245 134 G C -0.199 174.349 174.900 -0.586 0.000 1.488 134 G CA -0.153 44.078 45.100 -1.450 0.000 1.063 134 G HN 0.614 nan 8.290 nan 0.000 0.557 135 A N -1.189 121.577 122.820 -0.089 0.000 2.355 135 A HA 0.529 4.850 4.320 0.001 0.000 0.324 135 A C 0.464 178.116 177.584 0.113 0.000 1.117 135 A CA -0.197 51.852 52.037 0.020 0.000 0.785 135 A CB 1.596 20.585 19.000 -0.018 0.000 1.254 135 A HN 1.694 nan 8.150 nan 0.000 0.453 136 V N -0.034 119.890 119.914 0.017 0.000 2.000 136 V HA 0.160 4.281 4.120 0.001 0.000 0.257 136 V C 0.252 176.335 176.094 -0.019 0.000 1.801 136 V CA 0.588 62.852 62.300 -0.060 0.000 1.713 136 V CB -1.833 29.989 31.823 -0.001 0.000 1.531 136 V HN 0.641 nan 8.190 nan 0.000 0.493 137 K N 1.002 121.393 120.400 -0.016 0.000 2.270 137 K HA 0.523 4.844 4.320 0.001 0.000 0.255 137 K C 0.785 177.369 176.600 -0.027 0.000 0.936 137 K CA -0.683 55.601 56.287 -0.006 0.000 0.809 137 K CB 2.427 34.931 32.500 0.007 0.000 1.131 137 K HN 0.137 nan 8.250 nan 0.000 0.427 138 V N 3.435 123.340 119.914 -0.016 0.000 2.222 138 V HA -0.337 3.784 4.120 0.001 0.000 0.252 138 V C 2.164 178.239 176.094 -0.031 0.000 1.060 138 V CA 2.598 64.883 62.300 -0.025 0.000 1.027 138 V CB -0.907 30.905 31.823 -0.018 0.000 0.644 138 V HN 1.109 nan 8.190 nan 0.000 0.448 139 G N -0.780 108.009 108.800 -0.017 0.000 2.514 139 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 139 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 139 G C 1.766 176.673 174.900 0.012 0.000 1.198 139 G CA 1.850 46.945 45.100 -0.010 0.000 0.780 139 G HN 0.730 nan 8.290 nan 0.000 0.565 140 A N 0.978 123.816 122.820 0.030 0.000 1.863 140 A HA -0.198 4.122 4.320 0.001 0.000 0.218 140 A C 2.449 180.106 177.584 0.122 0.000 1.233 140 A CA 2.030 54.121 52.037 0.091 0.000 0.655 140 A CB -0.767 18.305 19.000 0.120 0.000 0.839 140 A HN 0.413 nan 8.150 nan 0.000 0.454 141 I N -0.406 120.141 120.570 -0.038 0.000 2.118 141 I HA -0.391 3.780 4.170 0.001 0.000 0.241 141 I C 2.943 179.055 176.117 -0.009 0.000 1.070 141 I CA 1.996 63.150 61.300 -0.244 0.000 1.327 141 I CB -0.588 37.171 38.000 -0.401 0.000 1.034 141 I HN 0.507 nan 8.210 nan 0.000 0.405 142 Q N 0.335 120.119 119.800 -0.027 0.000 1.998 142 Q HA -0.299 4.042 4.340 0.001 0.000 0.209 142 Q C 2.357 178.353 176.000 -0.005 0.000 1.002 142 Q CA 1.861 57.645 55.803 -0.033 0.000 0.858 142 Q CB -0.505 28.203 28.738 -0.050 0.000 0.932 142 Q HN 0.476 nan 8.270 nan 0.000 0.416 143 R N -0.235 120.283 120.500 0.031 0.000 2.191 143 R HA -0.256 4.085 4.340 0.001 0.000 0.248 143 R C 1.978 178.340 176.300 0.105 0.000 1.127 143 R CA 2.198 58.332 56.100 0.057 0.000 0.943 143 R CB -0.706 29.649 30.300 0.093 0.000 0.891 143 R HN 0.425 nan 8.270 nan 0.000 0.439 144 W N 1.475 122.784 121.300 0.014 0.000 2.331 144 W HA -0.181 4.480 4.660 0.002 0.000 0.291 144 W C 1.605 178.122 176.519 -0.004 0.000 1.214 144 W CA 1.499 58.879 57.345 0.058 0.000 1.228 144 W CB -0.302 29.296 29.460 0.230 0.000 1.135 144 W HN 0.076 nan 8.180 nan 0.000 0.537 145 L N 0.146 121.249 121.223 -0.200 0.000 2.049 145 L HA -0.126 4.214 4.340 0.001 0.000 0.203 145 L C 2.558 179.213 176.870 -0.358 0.000 1.074 145 L CA 1.684 56.269 54.840 -0.425 0.000 0.749 145 L CB -1.335 40.549 42.059 -0.292 0.000 0.907 145 L HN -0.190 nan 8.230 nan 0.000 0.439 146 K N 0.532 120.802 120.400 -0.217 0.000 2.074 146 K HA -0.185 4.135 4.320 0.001 0.000 0.209 146 K C 1.985 178.487 176.600 -0.164 0.000 1.048 146 K CA 1.732 57.913 56.287 -0.177 0.000 0.926 146 K CB -0.340 32.091 32.500 -0.116 0.000 0.713 146 K HN 0.352 nan 8.250 nan 0.000 0.444 147 G N 0.067 108.780 108.800 -0.145 0.000 2.394 147 G HA2 -0.255 3.706 3.960 0.001 0.000 0.214 147 G HA3 -0.255 3.706 3.960 0.001 0.000 0.214 147 G C 1.281 176.076 174.900 -0.175 0.000 1.176 147 G CA 0.461 45.499 45.100 -0.104 0.000 0.786 147 G HN 0.357 nan 8.290 nan 0.000 0.533 148 Q N 0.667 120.249 119.800 -0.363 0.000 2.594 148 Q HA 0.248 4.589 4.340 0.001 0.000 0.219 148 Q C 1.060 176.866 176.000 -0.323 0.000 0.980 148 Q CA 0.681 56.213 55.803 -0.452 0.000 0.962 148 Q CB -0.859 27.305 28.738 -0.956 0.000 0.987 148 Q HN 0.618 nan 8.270 nan 0.000 0.553 149 G N -0.841 107.807 108.800 -0.254 0.000 2.734 149 G HA2 -0.126 3.835 3.960 0.001 0.000 0.277 149 G HA3 -0.126 3.835 3.960 0.001 0.000 0.277 149 G C -0.878 173.807 174.900 -0.358 0.000 1.099 149 G CA 0.023 45.021 45.100 -0.171 0.000 1.218 149 G HN 0.280 nan 8.290 nan 0.000 0.554 150 V N 1.846 121.531 119.914 -0.382 0.000 2.711 150 V HA 0.448 4.569 4.120 0.001 0.000 0.304 150 V C -0.261 175.736 176.094 -0.163 0.000 1.097 150 V CA -1.256 60.742 62.300 -0.503 0.000 0.906 150 V CB 2.021 33.404 31.823 -0.732 0.000 1.015 150 V HN 0.725 nan 8.190 nan 0.000 0.427 151 Y N 6.251 126.482 120.300 -0.115 0.000 2.436 151 Y HA 0.589 5.140 4.550 0.002 0.000 0.343 151 Y C -0.281 175.584 175.900 -0.059 0.000 1.008 151 Y CA -0.172 57.894 58.100 -0.056 0.000 1.241 151 Y CB 0.675 39.133 38.460 -0.003 0.000 1.153 151 Y HN 0.559 nan 8.280 nan 0.000 0.521 152 L N 8.109 128.958 121.223 -0.623 0.000 2.502 152 L HA 0.429 4.770 4.340 0.001 0.000 0.247 152 L C 0.810 177.290 176.870 -0.651 0.000 1.180 152 L CA -0.768 53.766 54.840 -0.510 0.000 0.956 152 L CB 0.561 42.448 42.059 -0.287 0.000 1.282 152 L HN 0.898 nan 8.230 nan 0.000 0.470 153 G N 1.754 110.013 108.800 -0.901 0.000 2.554 153 G HA2 0.299 4.259 3.960 0.001 0.000 0.238 153 G HA3 0.299 4.259 3.960 0.001 0.000 0.238 153 G C 0.101 174.855 174.900 -0.244 0.000 1.259 153 G CA -0.464 44.329 45.100 -0.512 0.000 0.843 153 G HN 0.370 nan 8.290 nan 0.000 0.582 154 M N 2.840 122.342 119.600 -0.163 0.000 2.238 154 M HA 0.153 4.634 4.480 0.001 0.000 0.347 154 M C -1.699 174.508 176.300 -0.156 0.000 1.173 154 M CA -1.286 53.927 55.300 -0.145 0.000 1.147 154 M CB 1.110 33.636 32.600 -0.123 0.000 1.547 154 M HN 0.305 nan 8.290 nan 0.000 0.455 155 P HA 0.007 nan 4.420 nan 0.000 0.263 155 P C 0.610 177.609 177.300 -0.502 0.000 1.195 155 P CA 0.722 63.648 63.100 -0.290 0.000 0.762 155 P CB 0.385 31.936 31.700 -0.247 0.000 0.799 156 G N 1.841 110.159 108.800 -0.804 0.000 2.176 156 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 156 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 156 G C 0.082 174.747 174.900 -0.391 0.000 0.979 156 G CA -0.132 44.218 45.100 -1.250 0.000 0.641 156 G HN 0.660 nan 8.290 nan 0.000 0.530 157 C N 0.300 119.512 119.300 -0.146 0.000 2.366 157 C HA 0.826 5.287 4.460 0.001 0.000 0.345 157 C C 0.432 175.534 174.990 0.186 0.000 1.209 157 C CA -0.578 58.493 59.018 0.089 0.000 2.050 157 C CB 0.990 28.757 27.740 0.045 0.000 2.359 157 C HN 0.425 nan 8.230 nan 0.000 0.527 158 L N 3.558 124.943 121.223 0.271 0.000 2.471 158 L HA 0.292 4.633 4.340 0.001 0.000 0.263 158 L C -1.840 175.102 176.870 0.121 0.000 0.985 158 L CA -1.264 53.686 54.840 0.183 0.000 0.868 158 L CB 1.655 43.807 42.059 0.156 0.000 1.203 158 L HN 0.348 nan 8.230 nan 0.000 0.429 159 P HA -0.302 nan 4.420 nan 0.000 0.222 159 P C 1.761 179.065 177.300 0.008 0.000 1.159 159 P CA 1.360 64.499 63.100 0.064 0.000 0.920 159 P CB 0.394 32.135 31.700 0.068 0.000 0.793 160 V N -2.184 117.740 119.914 0.017 0.000 2.343 160 V HA -0.267 3.853 4.120 0.001 0.000 0.247 160 V C 1.978 177.934 176.094 -0.230 0.000 1.051 160 V CA 1.887 64.139 62.300 -0.080 0.000 1.036 160 V CB -1.157 30.631 31.823 -0.060 0.000 0.654 160 V HN 0.020 nan 8.190 nan 0.000 0.451 161 Y N 0.489 120.579 120.300 -0.350 0.000 2.337 161 Y HA -0.022 4.529 4.550 0.002 0.000 0.293 161 Y C 2.466 178.009 175.900 -0.596 0.000 1.123 161 Y CA 1.340 59.039 58.100 -0.668 0.000 1.201 161 Y CB -0.491 37.122 38.460 -1.411 0.000 1.011 161 Y HN 0.312 nan 8.280 nan 0.000 0.545 162 D N 0.002 120.282 120.400 -0.201 0.000 2.133 162 D HA -0.237 4.404 4.640 0.001 0.000 0.195 162 D C 2.250 178.493 176.300 -0.094 0.000 0.997 162 D CA 1.624 55.600 54.000 -0.039 0.000 0.840 162 D CB -0.373 40.451 40.800 0.040 0.000 0.947 162 D HN 0.359 nan 8.370 nan 0.000 0.452 163 A N 0.504 123.261 122.820 -0.105 0.000 1.898 163 A HA -0.098 4.223 4.320 0.001 0.000 0.216 163 A C 2.461 179.984 177.584 -0.101 0.000 1.181 163 A CA 0.757 52.741 52.037 -0.088 0.000 0.620 163 A CB -0.754 18.197 19.000 -0.083 0.000 0.819 163 A HN 0.198 nan 8.150 nan 0.000 0.442 164 L N -0.673 120.454 121.223 -0.159 0.000 2.042 164 L HA -0.244 4.096 4.340 0.001 0.000 0.210 164 L C 3.134 179.970 176.870 -0.055 0.000 1.076 164 L CA 1.157 55.923 54.840 -0.124 0.000 0.749 164 L CB -0.519 41.401 42.059 -0.232 0.000 0.893 164 L HN 0.461 nan 8.230 nan 0.000 0.432 165 A N 0.156 122.852 122.820 -0.206 0.000 1.865 165 A HA -0.188 4.133 4.320 0.001 0.000 0.217 165 A C 2.381 179.909 177.584 -0.095 0.000 1.191 165 A CA 1.973 53.749 52.037 -0.434 0.000 0.623 165 A CB -1.496 16.793 19.000 -1.185 0.000 0.826 165 A HN 0.458 nan 8.150 nan 0.000 0.444 166 G N -0.466 108.276 108.800 -0.096 0.000 2.514 166 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 166 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 166 G C 1.402 176.333 174.900 0.052 0.000 1.198 166 G CA 1.109 46.205 45.100 -0.006 0.000 0.780 166 G HN 0.645 nan 8.290 nan 0.000 0.565 167 E N -0.305 119.921 120.200 0.043 0.000 2.065 167 E HA -0.230 4.121 4.350 0.001 0.000 0.201 167 E C 2.176 178.842 176.600 0.111 0.000 1.016 167 E CA 1.371 57.806 56.400 0.058 0.000 0.818 167 E CB -0.358 29.369 29.700 0.046 0.000 0.749 167 E HN 0.464 nan 8.360 nan 0.000 0.453 168 F N 1.532 121.502 119.950 0.033 0.000 2.126 168 F HA -0.245 4.283 4.527 0.001 0.000 0.299 168 F C 2.197 178.065 175.800 0.114 0.000 1.096 168 F CA 1.075 59.130 58.000 0.093 0.000 1.255 168 F CB -0.106 38.999 39.000 0.176 0.000 0.997 168 F HN -0.044 nan 8.300 nan 0.000 0.479 169 I N 0.788 121.511 120.570 0.255 0.000 2.091 169 I HA -0.326 3.845 4.170 0.001 0.000 0.239 169 I C 2.482 178.597 176.117 -0.003 0.000 1.061 169 I CA 1.837 63.220 61.300 0.138 0.000 1.317 169 I CB -1.086 37.017 38.000 0.173 0.000 1.031 169 I HN 0.194 nan 8.210 nan 0.000 0.401 170 R N -0.060 120.445 120.500 0.007 0.000 2.236 170 R HA 0.097 4.438 4.340 0.001 0.000 0.208 170 R C 1.088 177.363 176.300 -0.042 0.000 1.036 170 R CA 0.395 56.488 56.100 -0.011 0.000 1.001 170 R CB -0.025 30.278 30.300 0.004 0.000 0.896 170 R HN 0.357 nan 8.270 nan 0.000 0.464 171 A N -0.125 122.650 122.820 -0.076 0.000 2.256 171 A HA 0.230 4.550 4.320 0.001 0.000 0.276 171 A C 0.670 178.182 177.584 -0.120 0.000 1.259 171 A CA -0.082 51.901 52.037 -0.091 0.000 0.813 171 A CB 0.512 19.451 19.000 -0.102 0.000 1.200 171 A HN 0.173 nan 8.150 nan 0.000 0.506 172 S N -2.518 113.119 115.700 -0.106 0.000 4.093 172 S HA 0.529 4.999 4.470 0.001 0.000 0.213 172 S C 1.405 175.938 174.600 -0.111 0.000 1.039 172 S CA 0.486 58.630 58.200 -0.093 0.000 1.687 172 S CB -0.026 63.142 63.200 -0.053 0.000 0.882 172 S HN 1.070 nan 8.310 nan 0.000 0.701 173 G N 0.701 109.461 108.800 -0.066 0.000 2.624 173 G HA2 -0.007 3.954 3.960 0.001 0.000 0.216 173 G HA3 -0.007 3.954 3.960 0.001 0.000 0.216 173 G C 1.277 176.157 174.900 -0.033 0.000 1.274 173 G CA 0.869 45.940 45.100 -0.049 0.000 0.856 173 G HN 0.532 nan 8.290 nan 0.000 0.555 174 V N 1.577 121.481 119.914 -0.016 0.000 2.828 174 V HA -0.095 4.026 4.120 0.001 0.000 0.260 174 V C 2.613 178.711 176.094 0.007 0.000 1.101 174 V CA 1.674 63.974 62.300 0.001 0.000 1.123 174 V CB -0.402 31.422 31.823 0.002 0.000 0.704 174 V HN 0.317 nan 8.190 nan 0.000 0.493 175 E N 0.515 120.706 120.200 -0.015 0.000 2.158 175 E HA -0.033 4.318 4.350 0.001 0.000 0.191 175 E C 2.388 178.999 176.600 0.019 0.000 0.982 175 E CA 1.183 57.579 56.400 -0.007 0.000 0.823 175 E CB -0.455 29.224 29.700 -0.035 0.000 0.766 175 E HN 0.559 nan 8.360 nan 0.000 0.468 176 A N 2.224 125.016 122.820 -0.045 0.000 1.848 176 A HA -0.287 4.034 4.320 0.001 0.000 0.217 176 A C 2.263 180.054 177.584 0.345 0.000 1.220 176 A CA 2.218 54.265 52.037 0.017 0.000 0.645 176 A CB -0.780 18.162 19.000 -0.097 0.000 0.842 176 A HN 0.138 nan 8.150 nan 0.000 0.451 177 R N -0.671 119.960 120.500 0.219 0.000 2.096 177 R HA -0.227 4.113 4.340 0.001 0.000 0.240 177 R C 2.597 178.980 176.300 0.138 0.000 1.139 177 R CA 1.884 58.087 56.100 0.173 0.000 0.952 177 R CB -0.501 29.860 30.300 0.102 0.000 0.854 177 R HN 0.842 nan 8.270 nan 0.000 0.436 178 Q N 0.585 120.447 119.800 0.104 0.000 1.954 178 Q HA -0.339 4.002 4.340 0.001 0.000 0.215 178 Q C 1.965 178.021 176.000 0.092 0.000 1.026 178 Q CA 2.581 58.430 55.803 0.076 0.000 0.881 178 Q CB -0.400 28.370 28.738 0.054 0.000 0.977 178 Q HN 0.400 nan 8.270 nan 0.000 0.416 179 A N 1.061 123.962 122.820 0.135 0.000 1.859 179 A HA -0.247 4.074 4.320 0.001 0.000 0.217 179 A C 2.181 179.825 177.584 0.100 0.000 1.198 179 A CA 1.917 54.032 52.037 0.130 0.000 0.629 179 A CB -1.275 17.862 19.000 0.229 0.000 0.830 179 A HN 0.625 nan 8.150 nan 0.000 0.446 180 L N -0.054 121.257 121.223 0.145 0.000 2.198 180 L HA -0.215 4.126 4.340 0.001 0.000 0.218 180 L C 1.867 178.770 176.870 0.056 0.000 1.084 180 L CA 1.899 56.788 54.840 0.082 0.000 0.779 180 L CB -0.594 41.526 42.059 0.102 0.000 0.890 180 L HN 0.468 nan 8.230 nan 0.000 0.439 181 L N -1.335 119.920 121.223 0.053 0.000 2.675 181 L HA -0.113 4.228 4.340 0.001 0.000 0.238 181 L C 2.089 178.969 176.870 0.015 0.000 1.155 181 L CA 0.427 55.288 54.840 0.035 0.000 0.881 181 L CB -0.674 41.406 42.059 0.034 0.000 1.008 181 L HN 0.298 nan 8.230 nan 0.000 0.443 182 K N 0.148 120.545 120.400 -0.005 0.000 2.262 182 K HA -0.070 4.250 4.320 0.001 0.000 0.200 182 K C 1.796 178.380 176.600 -0.025 0.000 1.049 182 K CA 0.331 56.593 56.287 -0.042 0.000 0.979 182 K CB 0.080 32.517 32.500 -0.105 0.000 0.773 182 K HN 0.401 nan 8.250 nan 0.000 0.474 183 Q N 0.337 120.146 119.800 0.014 0.000 2.009 183 Q HA -0.286 4.055 4.340 0.001 0.000 0.270 183 Q C 1.894 177.957 176.000 0.106 0.000 1.071 183 Q CA 2.189 58.051 55.803 0.099 0.000 0.910 183 Q CB -1.438 27.354 28.738 0.090 0.000 1.015 183 Q HN 0.300 nan 8.270 nan 0.000 0.451 184 G N -0.459 108.383 108.800 0.070 0.000 2.559 184 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 184 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 184 G C 1.334 176.261 174.900 0.044 0.000 1.126 184 G CA 0.472 45.606 45.100 0.058 0.000 0.778 184 G HN 0.346 nan 8.290 nan 0.000 0.543 185 Q N 0.156 119.975 119.800 0.033 0.000 2.424 185 Q HA 0.020 4.361 4.340 0.001 0.000 0.204 185 Q C 1.188 177.201 176.000 0.022 0.000 0.933 185 Q CA 0.630 56.444 55.803 0.019 0.000 0.929 185 Q CB 0.359 29.100 28.738 0.004 0.000 1.037 185 Q HN 0.478 nan 8.270 nan 0.000 0.511 186 D N -0.297 120.128 120.400 0.042 0.000 2.463 186 D HA 0.020 4.660 4.640 0.001 0.000 0.237 186 D C 1.357 177.734 176.300 0.129 0.000 1.013 186 D CA -0.034 54.007 54.000 0.067 0.000 0.910 186 D CB 0.118 40.932 40.800 0.023 0.000 1.080 186 D HN 0.134 nan 8.370 nan 0.000 0.498 187 N N 1.612 120.399 118.700 0.145 0.000 2.096 187 N HA -0.155 4.586 4.740 0.001 0.000 0.195 187 N C 2.101 177.646 175.510 0.058 0.000 1.017 187 N CA 1.057 54.170 53.050 0.105 0.000 0.870 187 N CB -0.138 38.396 38.487 0.079 0.000 1.024 187 N HN 0.198 nan 8.380 nan 0.000 0.434 188 L N -0.775 120.476 121.223 0.047 0.000 2.137 188 L HA -0.064 4.277 4.340 0.001 0.000 0.213 188 L C 2.024 178.913 176.870 0.030 0.000 1.085 188 L CA 1.636 56.494 54.840 0.029 0.000 0.760 188 L CB -1.089 40.984 42.059 0.023 0.000 0.893 188 L HN -0.068 nan 8.230 nan 0.000 0.434 189 S N -0.856 114.873 115.700 0.048 0.000 2.524 189 S HA 0.107 4.578 4.470 0.001 0.000 0.215 189 S C 0.948 175.582 174.600 0.056 0.000 0.986 189 S CA 0.238 58.467 58.200 0.047 0.000 0.911 189 S CB -0.363 62.867 63.200 0.048 0.000 0.805 189 S HN 0.675 nan 8.310 nan 0.000 0.501 190 S N 1.871 117.607 115.700 0.060 0.000 2.808 190 S HA 0.024 4.495 4.470 0.001 0.000 0.342 190 S C 1.237 175.845 174.600 0.014 0.000 1.154 190 S CA -0.085 58.138 58.200 0.039 0.000 1.476 190 S CB 0.168 63.367 63.200 -0.003 0.000 1.290 190 S HN 0.238 nan 8.310 nan 0.000 0.582 191 V N 2.058 121.990 119.914 0.029 0.000 2.807 191 V HA -0.177 3.944 4.120 0.001 0.000 0.269 191 V C 0.711 176.805 176.094 -0.000 0.000 1.157 191 V CA 2.044 64.356 62.300 0.021 0.000 1.159 191 V CB -0.741 31.107 31.823 0.040 0.000 0.737 191 V HN 0.864 nan 8.190 nan 0.000 0.506 192 K N -1.754 118.631 120.400 -0.026 0.000 2.469 192 K HA 0.613 4.934 4.320 0.001 0.000 0.254 192 K C 0.795 177.339 176.600 -0.093 0.000 0.939 192 K CA 0.421 56.672 56.287 -0.059 0.000 0.812 192 K CB 1.725 34.182 32.500 -0.072 0.000 1.301 192 K HN -0.076 nan 8.250 nan 0.000 0.433 193 E N 1.097 121.244 120.200 -0.087 0.000 2.085 193 E HA -0.224 4.127 4.350 0.001 0.000 0.194 193 E C 1.752 178.252 176.600 -0.166 0.000 0.994 193 E CA 2.575 58.913 56.400 -0.103 0.000 0.801 193 E CB -1.592 28.061 29.700 -0.079 0.000 0.743 193 E HN 0.890 nan 8.360 nan 0.000 0.453 194 T N 0.585 115.027 114.554 -0.187 0.000 2.529 194 T HA -0.269 4.082 4.350 0.001 0.000 0.261 194 T C 2.238 176.632 174.700 -0.509 0.000 1.110 194 T CA 2.024 63.942 62.100 -0.303 0.000 1.192 194 T CB -0.562 nan 68.868 nan 0.000 0.864 194 T HN 0.441 nan 8.240 nan 0.000 0.407 195 Q N 0.345 119.869 119.800 -0.461 0.000 2.443 195 Q HA -0.046 4.295 4.340 0.001 0.000 0.213 195 Q C 2.298 178.052 176.000 -0.410 0.000 0.982 195 Q CA 1.055 56.506 55.803 -0.586 0.000 0.894 195 Q CB -0.103 28.573 28.738 -0.102 0.000 0.947 195 Q HN 0.686 nan 8.270 nan 0.000 0.480 196 K N 1.552 121.772 120.400 -0.299 0.000 2.044 196 K HA -0.265 4.055 4.320 0.001 0.000 0.210 196 K C 1.808 178.279 176.600 -0.215 0.000 1.049 196 K CA 1.889 58.058 56.287 -0.197 0.000 0.927 196 K CB -0.002 32.413 32.500 -0.142 0.000 0.713 196 K HN 0.189 nan 8.250 nan 0.000 0.443 197 K N -0.541 119.649 120.400 -0.351 0.000 2.189 197 K HA -0.202 4.118 4.320 0.001 0.000 0.207 197 K C 1.689 178.228 176.600 -0.102 0.000 1.046 197 K CA 1.897 58.017 56.287 -0.277 0.000 0.928 197 K CB -0.478 31.786 32.500 -0.393 0.000 0.720 197 K HN 0.299 nan 8.250 nan 0.000 0.458 198 W N 0.767 122.046 121.300 -0.035 0.000 2.494 198 W HA 0.289 4.950 4.660 0.001 0.000 0.286 198 W C 2.699 179.218 176.519 0.001 0.000 1.218 198 W CA -0.018 57.308 57.345 -0.032 0.000 1.313 198 W CB -1.056 28.389 29.460 -0.025 0.000 1.105 198 W HN 0.256 nan 8.180 nan 0.000 0.561 199 A N 1.340 124.237 122.820 0.127 0.000 1.915 199 A HA -0.299 4.022 4.320 0.001 0.000 0.220 199 A C 1.855 179.472 177.584 0.056 0.000 1.198 199 A CA 2.634 54.596 52.037 -0.126 0.000 0.647 199 A CB -0.880 17.913 19.000 -0.346 0.000 0.825 199 A HN 0.305 nan 8.150 nan 0.000 0.456 200 E N -0.956 119.283 120.200 0.064 0.000 2.031 200 E HA -0.215 4.136 4.350 0.001 0.000 0.193 200 E C 2.183 178.859 176.600 0.127 0.000 0.994 200 E CA 1.397 57.852 56.400 0.091 0.000 0.800 200 E CB -0.307 29.424 29.700 0.050 0.000 0.752 200 E HN 0.781 nan 8.360 nan 0.000 0.447 201 Q N -0.277 119.591 119.800 0.113 0.000 2.103 201 Q HA -0.320 4.021 4.340 0.001 0.000 0.213 201 Q C 1.588 177.649 176.000 0.102 0.000 1.008 201 Q CA 1.979 57.831 55.803 0.081 0.000 0.879 201 Q CB -0.344 28.431 28.738 0.062 0.000 0.946 201 Q HN 0.341 nan 8.270 nan 0.000 0.413 202 Y N 0.301 120.682 120.300 0.135 0.000 1.974 202 Y HA -0.367 4.184 4.550 0.002 0.000 0.255 202 Y C 2.278 178.297 175.900 0.198 0.000 1.125 202 Y CA 2.153 60.407 58.100 0.257 0.000 1.085 202 Y CB -0.842 37.792 38.460 0.290 0.000 0.957 202 Y HN 0.152 nan 8.280 nan 0.000 0.484 203 L N -0.620 120.831 121.223 0.380 0.000 2.011 203 L HA -0.386 3.955 4.340 0.001 0.000 0.225 203 L C 2.338 179.257 176.870 0.081 0.000 1.084 203 L CA 2.006 56.962 54.840 0.193 0.000 0.791 203 L CB -0.966 41.194 42.059 0.169 0.000 0.898 203 L HN 0.138 nan 8.230 nan 0.000 0.440 204 K N 0.357 120.805 120.400 0.081 0.000 2.059 204 K HA -0.177 4.144 4.320 0.001 0.000 0.212 204 K C 1.922 178.532 176.600 0.016 0.000 1.050 204 K CA 1.738 58.049 56.287 0.040 0.000 0.927 204 K CB -0.732 31.797 32.500 0.048 0.000 0.714 204 K HN 0.272 nan 8.250 nan 0.000 0.447 205 I N 0.010 120.575 120.570 -0.008 0.000 2.248 205 I HA -0.350 3.821 4.170 0.001 0.000 0.248 205 I C 2.273 178.273 176.117 -0.195 0.000 1.107 205 I CA 1.290 62.526 61.300 -0.107 0.000 1.373 205 I CB -0.194 37.545 38.000 -0.435 0.000 1.055 205 I HN 0.212 nan 8.210 nan 0.000 0.418 206 M N -0.101 119.350 119.600 -0.249 0.000 2.073 206 M HA -0.091 4.389 4.480 0.001 0.000 0.259 206 M C 2.463 178.697 176.300 -0.111 0.000 1.079 206 M CA 2.098 57.178 55.300 -0.367 0.000 1.131 206 M CB -0.925 31.327 32.600 -0.581 0.000 1.316 206 M HN 0.333 nan 8.290 nan 0.000 0.415 207 G N 0.601 109.364 108.800 -0.062 0.000 2.485 207 G HA2 -0.247 3.714 3.960 0.001 0.000 0.221 207 G HA3 -0.247 3.714 3.960 0.001 0.000 0.221 207 G C 1.536 176.413 174.900 -0.038 0.000 1.115 207 G CA 1.172 46.268 45.100 -0.006 0.000 0.751 207 G HN 0.425 nan 8.290 nan 0.000 0.567 208 K N -0.124 120.221 120.400 -0.092 0.000 2.062 208 K HA 0.132 4.453 4.320 0.001 0.000 0.205 208 K C 2.351 178.793 176.600 -0.262 0.000 1.051 208 K CA 0.743 56.863 56.287 -0.278 0.000 0.941 208 K CB -0.181 32.052 32.500 -0.444 0.000 0.719 208 K HN 0.336 nan 8.250 nan 0.000 0.440 209 I N 1.361 121.933 120.570 0.003 0.000 2.361 209 I HA -0.273 3.898 4.170 0.001 0.000 0.251 209 I C 1.936 178.129 176.117 0.126 0.000 1.133 209 I CA 1.116 62.509 61.300 0.155 0.000 1.413 209 I CB -0.363 37.841 38.000 0.341 0.000 1.073 209 I HN 0.097 nan 8.210 nan 0.000 0.424 210 L N 0.127 121.427 121.223 0.128 0.000 2.131 210 L HA -0.190 4.151 4.340 0.001 0.000 0.210 210 L C 2.007 178.886 176.870 0.016 0.000 1.092 210 L CA 1.103 56.002 54.840 0.097 0.000 0.759 210 L CB -0.633 41.492 42.059 0.110 0.000 0.903 210 L HN 0.295 nan 8.230 nan 0.000 0.435 211 D N -0.392 119.980 120.400 -0.047 0.000 2.119 211 D HA -0.114 4.527 4.640 0.001 0.000 0.231 211 D C 2.084 178.337 176.300 -0.079 0.000 0.999 211 D CA 0.729 54.682 54.000 -0.077 0.000 0.915 211 D CB -0.536 40.185 40.800 -0.131 0.000 1.017 211 D HN 0.262 nan 8.370 nan 0.000 0.437 212 Q N 0.418 120.131 119.800 -0.145 0.000 1.967 212 Q HA 0.033 4.374 4.340 0.001 0.000 0.210 212 Q C 0.885 176.873 176.000 -0.020 0.000 1.005 212 Q CA 1.524 57.267 55.803 -0.100 0.000 0.862 212 Q CB -0.127 28.510 28.738 -0.168 0.000 0.939 212 Q HN 0.359 nan 8.270 nan 0.000 0.417 213 G N -0.926 107.886 108.800 0.019 0.000 2.338 213 G HA2 0.081 4.042 3.960 0.001 0.000 0.295 213 G HA3 0.081 4.042 3.960 0.001 0.000 0.295 213 G C -1.556 173.411 174.900 0.113 0.000 1.461 213 G CA -0.874 44.261 45.100 0.059 0.000 0.817 213 G HN 0.075 nan 8.290 nan 0.000 0.556 214 E N 0.637 120.893 120.200 0.093 0.000 2.773 214 E HA 0.183 4.534 4.350 0.001 0.000 0.302 214 E C -0.137 176.527 176.600 0.107 0.000 1.574 214 E CA 0.636 57.100 56.400 0.108 0.000 1.775 214 E CB 0.053 29.788 29.700 0.059 0.000 1.413 214 E HN 0.509 nan 8.360 nan 0.000 0.471 215 D N -1.749 118.731 120.400 0.133 0.000 2.559 215 D HA -0.115 4.526 4.640 0.001 0.000 0.431 215 D C 0.865 177.239 176.300 0.124 0.000 1.221 215 D CA -0.459 53.602 54.000 0.102 0.000 1.007 215 D CB -0.923 39.923 40.800 0.077 0.000 1.539 215 D HN 0.126 nan 8.370 nan 0.000 0.407 216 F N 2.553 122.507 119.950 0.006 0.000 2.091 216 F HA 0.042 4.570 4.527 0.002 0.000 0.299 216 F C -1.109 174.669 175.800 -0.037 0.000 1.103 216 F CA 1.283 59.272 58.000 -0.020 0.000 1.228 216 F CB -1.315 37.664 39.000 -0.034 0.000 0.984 216 F HN -0.094 nan 8.300 nan 0.000 0.477 217 P HA -0.226 nan 4.420 nan 0.000 0.208 217 P C 1.740 178.902 177.300 -0.229 0.000 1.189 217 P CA 2.824 65.723 63.100 -0.335 0.000 0.931 217 P CB -0.578 31.075 31.700 -0.079 0.000 0.783 218 A N -0.153 122.618 122.820 -0.081 0.000 2.009 218 A HA -0.277 4.044 4.320 0.001 0.000 0.222 218 A C 2.378 179.918 177.584 -0.073 0.000 1.175 218 A CA 2.950 54.957 52.037 -0.050 0.000 0.651 218 A CB -1.800 17.198 19.000 -0.004 0.000 0.815 218 A HN 0.427 nan 8.150 nan 0.000 0.459 219 S N -0.502 115.146 115.700 -0.086 0.000 2.336 219 S HA -0.154 4.317 4.470 0.001 0.000 0.216 219 S C 1.825 176.360 174.600 -0.108 0.000 1.032 219 S CA 1.205 59.367 58.200 -0.062 0.000 0.973 219 S CB -0.593 62.604 63.200 -0.005 0.000 0.888 219 S HN 0.659 nan 8.310 nan 0.000 0.455 220 E N 0.672 120.735 120.200 -0.228 0.000 2.401 220 E HA -0.022 4.329 4.350 0.001 0.000 0.199 220 E C 1.863 178.340 176.600 -0.206 0.000 1.023 220 E CA 0.745 56.989 56.400 -0.259 0.000 0.859 220 E CB -0.307 29.053 29.700 -0.565 0.000 0.780 220 E HN 0.642 nan 8.360 nan 0.000 0.523 221 M N -0.737 118.752 119.600 -0.184 0.000 2.388 221 M HA -0.042 4.438 4.480 0.001 0.000 0.265 221 M C 1.955 178.206 176.300 -0.081 0.000 1.088 221 M CA 1.039 56.265 55.300 -0.124 0.000 1.134 221 M CB 0.298 32.837 32.600 -0.102 0.000 1.384 221 M HN 0.038 nan 8.290 nan 0.000 0.447 222 T N 0.018 114.530 114.554 -0.070 0.000 2.904 222 T HA -0.079 4.272 4.350 0.001 0.000 0.267 222 T C 1.748 176.423 174.700 -0.041 0.000 1.059 222 T CA 0.954 63.027 62.100 -0.045 0.000 1.137 222 T CB -0.169 68.680 68.868 -0.032 0.000 0.879 222 T HN 0.367 nan 8.240 nan 0.000 0.467 223 R N 0.976 121.447 120.500 -0.048 0.000 2.082 223 R HA -0.047 4.294 4.340 0.001 0.000 0.234 223 R C 2.255 178.534 176.300 -0.036 0.000 1.136 223 R CA 1.664 57.743 56.100 -0.035 0.000 0.935 223 R CB -0.429 29.851 30.300 -0.034 0.000 0.842 223 R HN 0.367 nan 8.270 nan 0.000 0.430 224 I N 0.905 121.445 120.570 -0.051 0.000 2.614 224 I HA -0.151 4.020 4.170 0.001 0.000 0.258 224 I C 2.574 178.666 176.117 -0.042 0.000 1.189 224 I CA 0.810 62.082 61.300 -0.047 0.000 1.462 224 I CB -0.527 37.436 38.000 -0.061 0.000 1.092 224 I HN 0.326 nan 8.210 nan 0.000 0.442 225 A N 1.663 124.457 122.820 -0.043 0.000 1.892 225 A HA -0.227 4.094 4.320 0.001 0.000 0.218 225 A C 2.477 180.046 177.584 -0.026 0.000 1.188 225 A CA 1.558 53.574 52.037 -0.035 0.000 0.631 225 A CB -0.475 18.505 19.000 -0.033 0.000 0.822 225 A HN 0.295 nan 8.150 nan 0.000 0.447 226 R N -0.514 119.972 120.500 -0.023 0.000 2.075 226 R HA -0.101 4.239 4.340 0.001 0.000 0.230 226 R C 2.221 178.511 176.300 -0.016 0.000 1.140 226 R CA 1.556 57.646 56.100 -0.017 0.000 0.928 226 R CB -1.244 29.047 30.300 -0.014 0.000 0.834 226 R HN 0.578 nan 8.270 nan 0.000 0.429 227 L N 0.867 122.080 121.223 -0.017 0.000 2.021 227 L HA -0.241 4.100 4.340 0.001 0.000 0.215 227 L C 2.631 179.492 176.870 -0.014 0.000 1.074 227 L CA 1.443 56.275 54.840 -0.014 0.000 0.760 227 L CB -0.615 41.435 42.059 -0.015 0.000 0.889 227 L HN 0.186 nan 8.230 nan 0.000 0.433 228 I N -0.905 119.654 120.570 -0.019 0.000 2.208 228 I HA -0.268 3.903 4.170 0.001 0.000 0.245 228 I C 2.685 178.794 176.117 -0.015 0.000 1.097 228 I CA 1.079 62.368 61.300 -0.019 0.000 1.363 228 I CB -0.441 37.544 38.000 -0.025 0.000 1.051 228 I HN 0.348 nan 8.210 nan 0.000 0.413 229 E N 1.234 121.425 120.200 -0.015 0.000 2.005 229 E HA -0.271 4.080 4.350 0.001 0.000 0.198 229 E C 2.048 178.643 176.600 -0.008 0.000 1.010 229 E CA 1.429 57.822 56.400 -0.011 0.000 0.825 229 E CB -0.338 29.355 29.700 -0.011 0.000 0.769 229 E HN 0.196 nan 8.360 nan 0.000 0.456 230 K N 0.930 121.325 120.400 -0.008 0.000 2.144 230 K HA -0.273 4.048 4.320 0.001 0.000 0.209 230 K C 0.932 177.530 176.600 -0.004 0.000 1.047 230 K CA 1.597 57.881 56.287 -0.005 0.000 0.927 230 K CB -0.341 32.156 32.500 -0.005 0.000 0.716 230 K HN 0.168 nan 8.250 nan 0.000 0.454 231 N N -0.689 118.008 118.700 -0.005 0.000 2.732 231 N HA -0.207 4.534 4.740 0.001 0.000 0.250 231 N C -1.339 174.171 175.510 -0.000 0.000 1.097 231 N CA 1.367 54.415 53.050 -0.003 0.000 0.812 231 N CB -0.958 37.528 38.487 -0.003 0.000 1.148 231 N HN 0.379 nan 8.380 nan 0.000 0.572 232 K N 0.571 120.971 120.400 -0.000 0.000 2.243 232 K HA 0.144 4.465 4.320 0.001 0.000 0.232 232 K C 0.286 176.887 176.600 0.003 0.000 1.237 232 K CA 0.434 56.722 56.287 0.002 0.000 1.161 232 K CB -0.544 31.957 32.500 0.001 0.000 1.505 232 K HN 0.486 nan 8.250 nan 0.000 0.271 233 M N -2.758 116.844 119.600 0.004 0.000 2.918 233 M HA 0.186 4.667 4.480 0.001 0.000 0.272 233 M C -0.549 175.756 176.300 0.008 0.000 1.082 233 M CA -0.984 54.319 55.300 0.005 0.000 0.799 233 M CB 1.081 33.683 32.600 0.003 0.000 1.659 233 M HN 0.090 nan 8.290 nan 0.000 0.533 234 S N -0.267 115.439 115.700 0.010 0.000 2.625 234 S HA 0.276 4.747 4.470 0.001 0.000 0.258 234 S C 0.106 174.714 174.600 0.012 0.000 1.256 234 S CA 0.571 58.779 58.200 0.013 0.000 0.983 234 S CB 0.331 63.539 63.200 0.014 0.000 1.032 234 S HN 0.764 nan 8.310 nan 0.000 0.572 235 D N 0.325 120.735 120.400 0.016 0.000 2.216 235 D HA 0.149 4.790 4.640 0.001 0.000 0.208 235 D C 2.152 178.459 176.300 0.012 0.000 0.960 235 D CA 1.159 55.167 54.000 0.013 0.000 0.861 235 D CB -1.090 39.721 40.800 0.019 0.000 0.985 235 D HN 0.681 nan 8.370 nan 0.000 0.493 236 G N 1.126 109.936 108.800 0.016 0.000 2.440 236 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 236 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 236 G C 1.675 176.587 174.900 0.020 0.000 1.154 236 G CA 0.857 45.968 45.100 0.020 0.000 0.767 236 G HN 0.194 nan 8.290 nan 0.000 0.552 237 K N 0.402 120.811 120.400 0.015 0.000 2.155 237 K HA 0.099 4.420 4.320 0.001 0.000 0.203 237 K C 2.239 178.842 176.600 0.006 0.000 1.052 237 K CA 0.936 57.231 56.287 0.013 0.000 0.948 237 K CB -0.117 32.389 32.500 0.010 0.000 0.728 237 K HN 0.387 nan 8.250 nan 0.000 0.448 238 K N 1.096 121.497 120.400 0.002 0.000 1.985 238 K HA -0.227 4.094 4.320 0.001 0.000 0.210 238 K C 1.913 178.503 176.600 -0.016 0.000 1.047 238 K CA 1.670 57.953 56.287 -0.008 0.000 0.932 238 K CB -0.112 32.383 32.500 -0.007 0.000 0.716 238 K HN -0.117 nan 8.250 nan 0.000 0.439 239 E N 1.366 121.559 120.200 -0.012 0.000 2.108 239 E HA -0.226 4.124 4.350 0.001 0.000 0.203 239 E C 1.736 178.320 176.600 -0.027 0.000 1.022 239 E CA 1.897 58.283 56.400 -0.024 0.000 0.823 239 E CB -0.225 29.472 29.700 -0.005 0.000 0.744 239 E HN 0.363 nan 8.360 nan 0.000 0.456 240 E N -0.320 119.884 120.200 0.007 0.000 2.331 240 E HA -0.173 4.178 4.350 0.001 0.000 0.199 240 E C 2.111 178.703 176.600 -0.014 0.000 1.008 240 E CA 0.775 57.192 56.400 0.027 0.000 0.843 240 E CB -0.058 29.672 29.700 0.050 0.000 0.761 240 E HN 0.401 nan 8.360 nan 0.000 0.507 241 L N -0.236 120.966 121.223 -0.035 0.000 2.187 241 L HA -0.054 4.287 4.340 0.001 0.000 0.197 241 L C 2.589 179.406 176.870 -0.088 0.000 1.090 241 L CA 0.281 55.089 54.840 -0.054 0.000 0.781 241 L CB -0.704 41.330 42.059 -0.042 0.000 0.956 241 L HN 0.012 nan 8.230 nan 0.000 0.463 242 Q N 1.248 120.999 119.800 -0.082 0.000 2.231 242 Q HA -0.307 4.034 4.340 0.001 0.000 0.217 242 Q C 1.951 177.860 176.000 -0.152 0.000 1.013 242 Q CA 2.179 57.921 55.803 -0.102 0.000 0.917 242 Q CB -0.195 28.488 28.738 -0.092 0.000 0.968 242 Q HN 0.294 nan 8.270 nan 0.000 0.414 243 K N -1.020 119.263 120.400 -0.195 0.000 1.973 243 K HA -0.121 4.200 4.320 0.001 0.000 0.212 243 K C 2.283 178.718 176.600 -0.276 0.000 1.047 243 K CA 1.370 57.462 56.287 -0.323 0.000 0.937 243 K CB -0.657 31.571 32.500 -0.453 0.000 0.721 243 K HN 0.153 nan 8.250 nan 0.000 0.440 244 S N 0.903 116.484 115.700 -0.198 0.000 2.413 244 S HA -0.180 4.291 4.470 0.001 0.000 0.237 244 S C 1.835 176.343 174.600 -0.153 0.000 1.044 244 S CA 1.148 59.255 58.200 -0.156 0.000 1.024 244 S CB -0.239 62.906 63.200 -0.093 0.000 0.829 244 S HN 0.187 nan 8.310 nan 0.000 0.475 245 L N 2.516 123.657 121.223 -0.136 0.000 1.988 245 L HA -0.019 4.322 4.340 0.001 0.000 0.207 245 L C 1.907 178.707 176.870 -0.117 0.000 1.071 245 L CA 1.890 56.662 54.840 -0.114 0.000 0.744 245 L CB -1.336 40.665 42.059 -0.096 0.000 0.893 245 L HN 0.249 nan 8.230 nan 0.000 0.433 246 N N 0.015 118.629 118.700 -0.143 0.000 2.091 246 N HA -0.247 4.493 4.740 0.001 0.000 0.193 246 N C 1.956 177.381 175.510 -0.141 0.000 1.021 246 N CA 2.122 55.088 53.050 -0.140 0.000 0.862 246 N CB -0.465 37.912 38.487 -0.183 0.000 1.018 246 N HN 0.422 nan 8.380 nan 0.000 0.429 247 I N 0.491 120.931 120.570 -0.217 0.000 2.252 247 I HA -0.176 3.995 4.170 0.001 0.000 0.245 247 I C 1.884 177.960 176.117 -0.068 0.000 1.102 247 I CA 0.603 61.718 61.300 -0.310 0.000 1.385 247 I CB -0.117 37.534 38.000 -0.581 0.000 1.064 247 I HN 0.043 nan 8.210 nan 0.000 0.414 248 L N 0.414 121.618 121.223 -0.032 0.000 2.450 248 L HA -0.181 4.159 4.340 0.001 0.000 0.224 248 L C 2.482 179.444 176.870 0.153 0.000 1.149 248 L CA 1.535 56.425 54.840 0.083 0.000 0.816 248 L CB -0.542 41.465 42.059 -0.087 0.000 0.932 248 L HN 0.424 nan 8.230 nan 0.000 0.449 249 T N -4.152 110.441 114.554 0.066 0.000 3.100 249 T HA 0.108 4.459 4.350 0.001 0.000 0.253 249 T C 1.709 176.443 174.700 0.057 0.000 1.118 249 T CA 0.541 62.672 62.100 0.051 0.000 1.058 249 T CB 0.146 69.015 68.868 0.002 0.000 0.953 249 T HN 0.235 nan 8.240 nan 0.000 0.515 250 A N 0.209 123.053 122.820 0.040 0.000 2.119 250 A HA 0.304 4.625 4.320 0.001 0.000 0.217 250 A C 1.556 179.045 177.584 -0.158 0.000 1.153 250 A CA 0.529 52.520 52.037 -0.077 0.000 0.692 250 A CB -0.775 18.163 19.000 -0.103 0.000 0.799 250 A HN 0.598 nan 8.150 nan 0.000 0.458 251 F N -0.644 119.354 119.950 0.081 0.000 2.656 251 F HA 0.060 4.588 4.527 0.001 0.000 0.291 251 F C 2.140 177.983 175.800 0.071 0.000 1.122 251 F CA 0.810 58.873 58.000 0.104 0.000 1.427 251 F CB 0.139 39.200 39.000 0.102 0.000 1.125 251 F HN 0.340 nan 8.300 nan 0.000 0.583 252 Q N 0.111 120.028 119.800 0.196 0.000 2.280 252 Q HA 0.085 4.426 4.340 0.001 0.000 0.201 252 Q C 1.515 177.559 176.000 0.074 0.000 0.890 252 Q CA 0.197 56.068 55.803 0.113 0.000 0.947 252 Q CB -0.162 28.618 28.738 0.069 0.000 1.081 252 Q HN -0.031 nan 8.270 nan 0.000 0.502 253 K N 1.864 122.304 120.400 0.067 0.000 1.974 253 K HA -0.165 4.156 4.320 0.001 0.000 0.231 253 K C 1.338 177.956 176.600 0.030 0.000 1.035 253 K CA 1.549 57.856 56.287 0.034 0.000 1.044 253 K CB -0.251 32.256 32.500 0.012 0.000 0.738 253 K HN 0.151 nan 8.250 nan 0.000 0.447 254 K N 0.516 120.935 120.400 0.030 0.000 2.444 254 K HA -0.107 4.214 4.320 0.001 0.000 0.200 254 K C 0.840 177.457 176.600 0.028 0.000 1.045 254 K CA 0.702 57.005 56.287 0.026 0.000 0.934 254 K CB -1.414 31.101 32.500 0.025 0.000 0.756 254 K HN 0.543 nan 8.250 nan 0.000 0.477 255 G N 1.623 110.446 108.800 0.038 0.000 2.653 255 G HA2 0.155 4.116 3.960 0.001 0.000 0.282 255 G HA3 0.155 4.116 3.960 0.001 0.000 0.282 255 G C 0.180 175.094 174.900 0.023 0.000 0.504 255 G CA 0.743 45.863 45.100 0.034 0.000 1.116 255 G HN 0.603 nan 8.290 nan 0.000 0.237 256 A N 0.000 122.832 122.820 0.020 0.000 2.254 256 A HA 0.000 4.321 4.320 0.001 0.000 0.244 256 A CA 0.000 52.046 52.037 0.014 0.000 0.836 256 A CB 0.000 19.007 19.000 0.012 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486