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 3fcf_1_A DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQDPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP LSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.365 176.300 0.108 0.000 1.140 82 M CA 0.000 55.349 55.300 0.082 0.000 0.988 82 M CB 0.000 32.655 32.600 0.092 0.000 1.302 83 E N 2.500 122.766 120.200 0.110 0.000 2.242 83 E HA 0.299 4.646 4.350 -0.004 0.000 0.275 83 E C -0.128 176.592 176.600 0.200 0.000 1.002 83 E CA -0.376 56.110 56.400 0.144 0.000 0.841 83 E CB 1.212 30.979 29.700 0.110 0.000 1.109 83 E HN 0.529 nan 8.360 nan 0.000 0.394 84 F N 1.910 121.922 119.950 0.103 0.000 2.206 84 F HA 0.202 4.726 4.527 -0.005 0.000 0.298 84 F C -0.034 175.863 175.800 0.162 0.000 1.090 84 F CA 0.694 58.786 58.000 0.153 0.000 1.323 84 F CB 0.356 39.452 39.000 0.159 0.000 1.028 84 F HN 0.418 nan 8.300 nan 0.000 0.492 85 F N 0.179 120.088 119.950 -0.067 0.000 2.585 85 F HA 0.509 5.033 4.527 -0.005 0.000 0.319 85 F C 0.368 176.093 175.800 -0.126 0.000 1.165 85 F CA -1.144 56.691 58.000 -0.276 0.000 0.949 85 F CB 0.924 39.726 39.000 -0.330 0.000 1.218 85 F HN -0.066 nan 8.300 nan 0.000 0.453 86 G N 4.202 112.920 108.800 -0.137 0.000 2.321 86 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.237 86 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.237 86 G C 0.732 175.808 174.900 0.293 0.000 1.282 86 G CA 0.170 45.304 45.100 0.057 0.000 0.886 86 G HN 0.968 nan 8.290 nan 0.000 0.528 87 E N 1.431 121.758 120.200 0.213 0.000 2.049 87 E HA -0.257 4.091 4.350 -0.004 0.000 0.198 87 E C 2.599 179.292 176.600 0.155 0.000 1.007 87 E CA 1.998 58.499 56.400 0.168 0.000 0.809 87 E CB -0.138 29.625 29.700 0.105 0.000 0.749 87 E HN 0.610 nan 8.360 nan 0.000 0.450 88 S N -0.673 115.123 115.700 0.160 0.000 2.402 88 S HA -0.155 4.313 4.470 -0.004 0.000 0.229 88 S C 1.721 176.329 174.600 0.013 0.000 1.021 88 S CA 0.966 59.195 58.200 0.048 0.000 0.974 88 S CB -0.799 62.399 63.200 -0.004 0.000 0.800 88 S HN 0.477 nan 8.310 nan 0.000 0.484 89 W N 2.061 123.390 121.300 0.050 0.000 2.409 89 W HA 0.265 4.923 4.660 -0.003 0.000 0.299 89 W C 2.675 179.300 176.519 0.175 0.000 1.203 89 W CA 0.582 57.978 57.345 0.086 0.000 1.298 89 W CB -0.337 29.155 29.460 0.053 0.000 1.127 89 W HN 0.244 nan 8.180 nan 0.000 0.528 90 K N 1.240 121.913 120.400 0.456 0.000 2.063 90 K HA -0.255 4.063 4.320 -0.004 0.000 0.208 90 K C 2.133 178.664 176.600 -0.115 0.000 1.048 90 K CA 1.711 58.062 56.287 0.106 0.000 0.928 90 K CB -0.323 32.242 32.500 0.108 0.000 0.713 90 K HN 0.002 nan 8.250 nan 0.000 0.442 91 K N -0.302 120.012 120.400 -0.144 0.000 2.113 91 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 91 K C 1.594 177.924 176.600 -0.451 0.000 1.047 91 K CA 1.627 57.715 56.287 -0.330 0.000 0.928 91 K CB -0.026 32.205 32.500 -0.448 0.000 0.716 91 K HN 0.391 nan 8.250 nan 0.000 0.446 92 H N -0.964 117.953 119.070 -0.255 0.000 2.595 92 H HA 0.108 4.661 4.556 -0.004 0.000 0.265 92 H C 1.523 176.626 175.328 -0.375 0.000 0.953 92 H CA 0.489 56.308 56.048 -0.382 0.000 1.197 92 H CB 0.566 29.774 29.762 -0.924 0.000 1.438 92 H HN 0.167 nan 8.280 nan 0.000 0.531 93 L N 0.686 121.775 121.223 -0.223 0.000 2.664 93 L HA 0.041 4.379 4.340 -0.004 0.000 0.233 93 L C 2.159 178.635 176.870 -0.656 0.000 1.113 93 L CA 0.275 54.987 54.840 -0.214 0.000 0.896 93 L CB 0.181 42.314 42.059 0.124 0.000 1.163 93 L HN 0.092 nan 8.230 nan 0.000 0.497 94 S N -0.123 115.061 115.700 -0.859 0.000 2.469 94 S HA -0.105 4.363 4.470 -0.004 0.000 0.238 94 S C 2.022 176.138 174.600 -0.807 0.000 0.998 94 S CA 0.899 58.273 58.200 -1.377 0.000 0.957 94 S CB -0.683 62.119 63.200 -0.663 0.000 0.764 94 S HN 0.425 nan 8.310 nan 0.000 0.514 95 G N 1.619 110.163 108.800 -0.427 0.000 2.470 95 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.220 95 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.220 95 G C 1.466 176.271 174.900 -0.159 0.000 1.121 95 G CA 0.587 45.566 45.100 -0.202 0.000 0.766 95 G HN 0.488 nan 8.290 nan 0.000 0.553 96 E N 0.407 120.462 120.200 -0.242 0.000 2.152 96 E HA 0.003 4.351 4.350 -0.004 0.000 0.192 96 E C 2.155 178.617 176.600 -0.229 0.000 0.983 96 E CA 0.223 56.597 56.400 -0.044 0.000 0.818 96 E CB -0.393 29.458 29.700 0.252 0.000 0.758 96 E HN 0.671 nan 8.360 nan 0.000 0.467 97 F N 0.519 120.130 119.950 -0.564 0.000 2.171 97 F HA -0.091 4.433 4.527 -0.005 0.000 0.300 97 F C 2.296 177.925 175.800 -0.285 0.000 1.090 97 F CA 0.622 58.132 58.000 -0.816 0.000 1.293 97 F CB -0.119 38.530 39.000 -0.585 0.000 1.013 97 F HN 0.128 nan 8.300 nan 0.000 0.486 98 G N 0.234 109.047 108.800 0.022 0.000 2.985 98 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.209 98 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.209 98 G C 0.416 175.347 174.900 0.051 0.000 1.165 98 G CA -0.275 44.851 45.100 0.044 0.000 0.776 98 G HN 0.138 nan 8.290 nan 0.000 0.541 99 K N 0.763 121.196 120.400 0.054 0.000 2.326 99 K HA 0.172 4.490 4.320 -0.004 0.000 0.275 99 K C -1.553 175.093 176.600 0.077 0.000 1.018 99 K CA -1.518 54.833 56.287 0.108 0.000 0.962 99 K CB 1.297 33.945 32.500 0.247 0.000 0.953 99 K HN -0.154 nan 8.250 nan 0.000 0.475 100 P HA -0.242 nan 4.420 nan 0.000 0.216 100 P C 1.040 178.392 177.300 0.086 0.000 1.154 100 P CA 1.443 64.599 63.100 0.094 0.000 0.865 100 P CB -0.105 31.661 31.700 0.110 0.000 0.789 101 Y N -2.090 118.272 120.300 0.103 0.000 2.224 101 Y HA -0.163 4.384 4.550 -0.006 0.000 0.289 101 Y C 2.101 178.042 175.900 0.067 0.000 1.146 101 Y CA 0.925 59.070 58.100 0.075 0.000 1.182 101 Y CB -1.535 36.984 38.460 0.099 0.000 0.983 101 Y HN -0.120 nan 8.280 nan 0.000 0.524 102 F N 0.663 120.026 119.950 -0.978 0.000 2.128 102 F HA -0.042 4.484 4.527 -0.000 0.000 0.295 102 F C 2.128 177.709 175.800 -0.364 0.000 1.100 102 F CA 1.401 58.915 58.000 -0.810 0.000 1.260 102 F CB -0.350 38.222 39.000 -0.714 0.000 1.009 102 F HN 0.041 nan 8.300 nan 0.000 0.476 103 I N 0.480 121.017 120.570 -0.056 0.000 2.163 103 I HA -0.364 3.804 4.170 -0.004 0.000 0.243 103 I C 2.549 178.590 176.117 -0.126 0.000 1.085 103 I CA 1.744 63.011 61.300 -0.056 0.000 1.347 103 I CB -0.597 37.406 38.000 0.005 0.000 1.044 103 I HN 0.109 nan 8.210 nan 0.000 0.408 104 K N 1.066 121.402 120.400 -0.107 0.000 2.063 104 K HA -0.251 4.067 4.320 -0.004 0.000 0.208 104 K C 2.263 178.781 176.600 -0.137 0.000 1.048 104 K CA 1.680 57.917 56.287 -0.083 0.000 0.928 104 K CB -0.206 32.272 32.500 -0.036 0.000 0.713 104 K HN 0.151 nan 8.250 nan 0.000 0.442 105 L N 1.181 122.236 121.223 -0.279 0.000 2.017 105 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 105 L C 2.249 178.881 176.870 -0.396 0.000 1.073 105 L CA 1.673 56.261 54.840 -0.419 0.000 0.745 105 L CB -0.414 41.203 42.059 -0.737 0.000 0.894 105 L HN 0.246 nan 8.230 nan 0.000 0.432 106 M N -0.364 118.956 119.600 -0.467 0.000 2.108 106 M HA -0.118 4.360 4.480 -0.004 0.000 0.261 106 M C 2.300 178.513 176.300 -0.145 0.000 1.066 106 M CA 1.714 56.828 55.300 -0.309 0.000 1.107 106 M CB -2.160 30.279 32.600 -0.269 0.000 1.356 106 M HN 0.467 nan 8.290 nan 0.000 0.406 107 G N -0.842 107.894 108.800 -0.106 0.000 2.422 107 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 107 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 107 G C 1.463 176.349 174.900 -0.023 0.000 1.146 107 G CA 0.456 45.527 45.100 -0.048 0.000 0.769 107 G HN 0.410 nan 8.290 nan 0.000 0.547 108 F N 1.448 121.308 119.950 -0.151 0.000 2.075 108 F HA -0.097 4.426 4.527 -0.008 0.000 0.297 108 F C 2.653 178.368 175.800 -0.142 0.000 1.113 108 F CA 1.605 59.514 58.000 -0.151 0.000 1.218 108 F CB -0.408 38.465 39.000 -0.211 0.000 0.984 108 F HN -0.000 nan 8.300 nan 0.000 0.472 109 V N 0.828 120.616 119.914 -0.208 0.000 2.343 109 V HA -0.305 3.813 4.120 -0.004 0.000 0.247 109 V C 2.795 178.808 176.094 -0.135 0.000 1.051 109 V CA 1.828 64.014 62.300 -0.190 0.000 1.036 109 V CB -1.689 30.180 31.823 0.076 0.000 0.654 109 V HN 0.521 nan 8.190 nan 0.000 0.451 110 A N 0.035 122.801 122.820 -0.090 0.000 1.902 110 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 110 A C 2.209 179.754 177.584 -0.065 0.000 1.181 110 A CA 2.140 54.144 52.037 -0.056 0.000 0.623 110 A CB -0.513 18.457 19.000 -0.050 0.000 0.818 110 A HN 0.572 nan 8.150 nan 0.000 0.443 111 E N 0.184 120.330 120.200 -0.090 0.000 2.072 111 E HA -0.164 4.184 4.350 -0.004 0.000 0.191 111 E C 1.924 178.540 176.600 0.028 0.000 0.985 111 E CA 1.479 57.866 56.400 -0.021 0.000 0.801 111 E CB -0.203 29.480 29.700 -0.029 0.000 0.750 111 E HN 0.568 nan 8.360 nan 0.000 0.452 112 E N 0.335 120.442 120.200 -0.155 0.000 2.085 112 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 112 E C 2.168 178.846 176.600 0.129 0.000 0.994 112 E CA 0.975 57.366 56.400 -0.014 0.000 0.801 112 E CB -0.179 29.362 29.700 -0.265 0.000 0.743 112 E HN 0.324 nan 8.360 nan 0.000 0.453 113 R N 0.593 121.113 120.500 0.033 0.000 2.189 113 R HA -0.037 4.301 4.340 -0.004 0.000 0.223 113 R C 2.198 178.476 176.300 -0.037 0.000 1.092 113 R CA 0.678 56.793 56.100 0.025 0.000 0.989 113 R CB -0.016 30.296 30.300 0.020 0.000 0.876 113 R HN 0.067 nan 8.270 nan 0.000 0.457 114 K N -0.633 119.712 120.400 -0.092 0.000 2.228 114 K HA -0.045 4.273 4.320 -0.004 0.000 0.202 114 K C 1.322 177.637 176.600 -0.475 0.000 1.051 114 K CA 0.837 56.953 56.287 -0.285 0.000 0.960 114 K CB 0.190 32.467 32.500 -0.372 0.000 0.743 114 K HN 0.371 nan 8.250 nan 0.000 0.458 115 H N -2.085 116.887 119.070 -0.165 0.000 2.885 115 H HA 0.152 4.706 4.556 -0.003 0.000 0.260 115 H C -0.221 174.719 175.328 -0.645 0.000 0.985 115 H CA 0.261 56.060 56.048 -0.414 0.000 1.210 115 H CB 0.708 30.148 29.762 -0.537 0.000 1.466 115 H HN 0.004 nan 8.280 nan 0.000 0.493 116 Y N 0.109 120.434 120.300 0.040 0.000 2.609 116 Y HA 0.280 4.838 4.550 0.015 0.000 0.342 116 Y C 0.290 176.151 175.900 -0.064 0.000 1.058 116 Y CA -1.048 57.049 58.100 -0.005 0.000 1.055 116 Y CB 1.135 39.593 38.460 -0.003 0.000 1.292 116 Y HN -0.273 nan 8.280 nan 0.000 0.476 117 T N 2.344 116.934 114.554 0.059 0.000 2.794 117 T HA 0.475 4.823 4.350 -0.004 0.000 0.296 117 T C -0.631 173.884 174.700 -0.309 0.000 0.949 117 T CA -0.348 61.672 62.100 -0.133 0.000 1.101 117 T CB 0.183 68.937 68.868 -0.189 0.000 0.905 117 T HN 0.311 nan 8.240 nan 0.000 0.516 118 V N 4.594 124.339 119.914 -0.282 0.000 2.540 118 V HA 0.451 4.569 4.120 -0.004 0.000 0.302 118 V C -1.106 174.845 176.094 -0.239 0.000 1.035 118 V CA -0.978 61.167 62.300 -0.258 0.000 0.873 118 V CB 1.266 33.093 31.823 0.006 0.000 0.992 118 V HN 0.723 nan 8.190 nan 0.000 0.428 119 Y N 5.470 125.748 120.300 -0.038 0.000 2.420 119 Y HA 0.606 5.152 4.550 -0.006 0.000 0.334 119 Y C -2.074 173.783 175.900 -0.071 0.000 1.094 119 Y CA -3.185 54.889 58.100 -0.042 0.000 1.126 119 Y CB 1.304 39.733 38.460 -0.051 0.000 1.217 119 Y HN 0.407 nan 8.280 nan 0.000 0.462 120 P HA 0.169 nan 4.420 nan 0.000 0.274 120 P C -2.639 174.729 177.300 0.113 0.000 1.256 120 P CA -1.643 61.520 63.100 0.104 0.000 0.795 120 P CB 0.175 31.853 31.700 -0.037 0.000 1.038 121 P HA 0.062 nan 4.420 nan 0.000 0.269 121 P C -1.966 175.431 177.300 0.161 0.000 1.217 121 P CA -1.044 62.164 63.100 0.181 0.000 0.783 121 P CB -0.951 30.921 31.700 0.285 0.000 0.898 122 P HA -0.207 nan 4.420 nan 0.000 0.216 122 P C 1.479 179.034 177.300 0.426 0.000 1.153 122 P CA 1.781 65.095 63.100 0.357 0.000 0.858 122 P CB -0.659 31.242 31.700 0.335 0.000 0.789 123 H N -0.824 118.392 119.070 0.243 0.000 2.561 123 H HA 0.039 4.594 4.556 -0.003 0.000 0.278 123 H C 1.002 176.371 175.328 0.067 0.000 1.014 123 H CA 0.976 57.150 56.048 0.210 0.000 1.211 123 H CB -0.681 29.174 29.762 0.157 0.000 1.365 123 H HN 0.281 nan 8.280 nan 0.000 0.594 124 Q N 0.266 119.845 119.800 -0.369 0.000 2.189 124 Q HA 0.173 4.511 4.340 -0.004 0.000 0.223 124 Q C 2.002 177.819 176.000 -0.305 0.000 0.828 124 Q CA 0.057 55.645 55.803 -0.359 0.000 0.967 124 Q CB 1.128 29.637 28.738 -0.382 0.000 1.139 124 Q HN 0.185 nan 8.270 nan 0.000 0.497 125 V N 0.128 119.833 119.914 -0.349 0.000 2.392 125 V HA -0.213 3.905 4.120 -0.004 0.000 0.249 125 V C 1.041 176.657 176.094 -0.797 0.000 1.059 125 V CA 1.829 63.773 62.300 -0.593 0.000 1.051 125 V CB -0.283 31.107 31.823 -0.721 0.000 0.658 125 V HN 0.324 nan 8.190 nan 0.000 0.455 126 F N -0.636 119.005 119.950 -0.515 0.000 2.850 126 F HA 0.212 4.738 4.527 -0.001 0.000 0.306 126 F C 1.754 176.964 175.800 -0.984 0.000 1.162 126 F CA -0.164 57.261 58.000 -0.960 0.000 1.327 126 F CB -0.300 37.972 39.000 -1.214 0.000 0.953 126 F HN -0.086 nan 8.300 nan 0.000 0.507 127 T N 0.525 114.809 114.554 -0.449 0.000 2.803 127 T HA -0.223 4.125 4.350 -0.004 0.000 0.269 127 T C 2.000 176.493 174.700 -0.345 0.000 1.052 127 T CA 1.737 63.645 62.100 -0.319 0.000 1.136 127 T CB -0.280 68.468 68.868 -0.200 0.000 0.864 127 T HN 0.668 nan 8.240 nan 0.000 0.467 128 W N 2.401 123.484 121.300 -0.361 0.000 2.387 128 W HA -0.098 4.561 4.660 -0.001 0.000 0.272 128 W C 1.614 177.674 176.519 -0.766 0.000 1.224 128 W CA 1.425 58.514 57.345 -0.427 0.000 1.210 128 W CB -1.695 27.540 29.460 -0.376 0.000 1.125 128 W HN 0.382 nan 8.180 nan 0.000 0.572 129 T N -1.986 111.712 114.554 -1.425 0.000 3.107 129 T HA 0.025 4.373 4.350 -0.004 0.000 0.249 129 T C 1.519 175.753 174.700 -0.776 0.000 1.096 129 T CA 0.442 61.492 62.100 -1.749 0.000 1.012 129 T CB -0.037 67.704 68.868 -1.877 0.000 0.977 129 T HN 0.041 nan 8.240 nan 0.000 0.527 130 Q N -0.108 119.418 119.800 -0.457 0.000 2.378 130 Q HA 0.319 4.656 4.340 -0.004 0.000 0.216 130 Q C 1.597 177.571 176.000 -0.042 0.000 0.892 130 Q CA 0.311 56.004 55.803 -0.184 0.000 0.931 130 Q CB 0.149 28.793 28.738 -0.156 0.000 1.086 130 Q HN 0.468 nan 8.270 nan 0.000 0.528 131 M N -0.221 119.365 119.600 -0.024 0.000 2.486 131 M HA 0.090 4.567 4.480 -0.004 0.000 0.264 131 M C 1.281 177.656 176.300 0.125 0.000 1.125 131 M CA 0.343 55.678 55.300 0.059 0.000 1.144 131 M CB -0.186 32.455 32.600 0.068 0.000 1.353 131 M HN 0.172 nan 8.290 nan 0.000 0.466 132 C N -2.229 117.195 119.300 0.206 0.000 3.288 132 C HA 0.573 5.031 4.460 -0.004 0.000 0.318 132 C C -0.349 174.873 174.990 0.386 0.000 1.356 132 C CA -1.693 57.473 59.018 0.247 0.000 1.359 132 C CB 1.492 29.368 27.740 0.227 0.000 1.688 132 C HN 0.389 nan 8.230 nan 0.000 0.467 133 D N 0.376 120.915 120.400 0.232 0.000 2.399 133 D HA 0.063 4.701 4.640 -0.004 0.000 0.241 133 D C 1.043 177.319 176.300 -0.040 0.000 1.133 133 D CA 0.158 54.236 54.000 0.130 0.000 0.890 133 D CB 0.973 41.807 40.800 0.056 0.000 1.201 133 D HN 0.719 nan 8.370 nan 0.000 0.432 134 I N 3.417 123.660 120.570 -0.545 0.000 2.264 134 I HA -0.296 3.872 4.170 -0.004 0.000 0.248 134 I C 2.332 178.228 176.117 -0.367 0.000 1.111 134 I CA 1.418 62.095 61.300 -1.039 0.000 1.382 134 I CB 0.018 37.081 38.000 -1.562 0.000 1.060 134 I HN 0.486 nan 8.210 nan 0.000 0.418 135 K N -0.616 119.684 120.400 -0.167 0.000 2.442 135 K HA -0.146 4.172 4.320 -0.004 0.000 0.198 135 K C 0.728 177.327 176.600 -0.002 0.000 1.042 135 K CA 1.444 57.715 56.287 -0.027 0.000 0.958 135 K CB -0.143 32.363 32.500 0.010 0.000 0.766 135 K HN 0.289 nan 8.250 nan 0.000 0.474 136 D N 1.203 121.605 120.400 0.003 0.000 2.369 136 D HA 0.069 4.707 4.640 -0.004 0.000 0.211 136 D C -0.208 176.125 176.300 0.055 0.000 1.077 136 D CA -0.056 53.966 54.000 0.037 0.000 0.842 136 D CB 0.539 41.373 40.800 0.057 0.000 0.947 136 D HN -0.050 nan 8.370 nan 0.000 0.509 137 V N 1.416 121.365 119.914 0.058 0.000 2.599 137 V HA -0.033 4.085 4.120 -0.004 0.000 0.300 137 V C 1.404 177.511 176.094 0.022 0.000 1.034 137 V CA 0.790 63.136 62.300 0.077 0.000 1.115 137 V CB 1.323 33.208 31.823 0.102 0.000 0.934 137 V HN -0.006 nan 8.190 nan 0.000 0.485 138 K N 2.946 123.345 120.400 -0.001 0.000 2.443 138 K HA 0.333 4.651 4.320 -0.004 0.000 0.200 138 K C -0.436 176.120 176.600 -0.075 0.000 1.278 138 K CA 0.211 56.481 56.287 -0.028 0.000 0.925 138 K CB 1.224 33.704 32.500 -0.032 0.000 1.225 138 K HN 0.484 nan 8.250 nan 0.000 0.514 139 V N 1.839 121.701 119.914 -0.087 0.000 2.789 139 V HA 0.383 4.501 4.120 -0.004 0.000 0.311 139 V C -0.930 175.071 176.094 -0.156 0.000 1.073 139 V CA -0.970 61.259 62.300 -0.119 0.000 0.921 139 V CB 2.318 34.129 31.823 -0.021 0.000 1.009 139 V HN -0.206 nan 8.190 nan 0.000 0.426 140 V N 5.192 124.932 119.914 -0.290 0.000 2.443 140 V HA 0.523 4.641 4.120 -0.004 0.000 0.293 140 V C -0.472 175.532 176.094 -0.150 0.000 1.021 140 V CA -0.316 61.841 62.300 -0.239 0.000 0.848 140 V CB 1.696 33.243 31.823 -0.460 0.000 0.998 140 V HN 0.697 nan 8.190 nan 0.000 0.424 141 I N 5.876 126.383 120.570 -0.105 0.000 2.330 141 I HA 0.418 4.586 4.170 -0.004 0.000 0.289 141 I C -0.471 175.583 176.117 -0.104 0.000 1.001 141 I CA -0.373 60.799 61.300 -0.213 0.000 1.193 141 I CB 1.419 39.272 38.000 -0.245 0.000 1.345 141 I HN 0.357 nan 8.210 nan 0.000 0.461 142 L N 6.223 127.388 121.223 -0.097 0.000 2.275 142 L HA 0.602 4.940 4.340 -0.004 0.000 0.288 142 L C 0.732 177.621 176.870 0.031 0.000 1.046 142 L CA -0.263 54.568 54.840 -0.017 0.000 0.805 142 L CB 1.270 43.350 42.059 0.034 0.000 1.193 142 L HN 0.669 nan 8.230 nan 0.000 0.426 143 G N 1.315 110.097 108.800 -0.031 0.000 2.887 143 G HA2 0.405 4.363 3.960 -0.004 0.000 0.277 143 G HA3 0.405 4.363 3.960 -0.004 0.000 0.277 143 G C -0.304 174.540 174.900 -0.092 0.000 1.346 143 G CA -0.183 44.855 45.100 -0.103 0.000 1.058 143 G HN 0.598 nan 8.290 nan 0.000 0.535 144 Q N -1.559 118.096 119.800 -0.243 0.000 2.558 144 Q HA 0.203 4.541 4.340 -0.004 0.000 0.186 144 Q C -0.559 175.227 176.000 -0.357 0.000 0.894 144 Q CA -0.081 55.468 55.803 -0.423 0.000 0.830 144 Q CB 0.493 28.818 28.738 -0.689 0.000 1.107 144 Q HN 0.462 nan 8.270 nan 0.000 0.620 145 D N 0.853 121.042 120.400 -0.353 0.000 2.198 145 D HA 0.367 5.005 4.640 -0.004 0.000 0.247 145 D C -2.548 173.556 176.300 -0.326 0.000 1.010 145 D CA -2.048 51.789 54.000 -0.272 0.000 0.880 145 D CB 1.727 42.410 40.800 -0.196 0.000 1.209 145 D HN 0.011 nan 8.370 nan 0.000 0.451 146 P HA 0.125 nan 4.420 nan 0.000 0.274 146 P C -0.716 176.454 177.300 -0.216 0.000 1.237 146 P CA -0.236 62.688 63.100 -0.295 0.000 0.793 146 P CB 0.223 31.809 31.700 -0.190 0.000 0.977 147 Y N 0.999 121.201 120.300 -0.164 0.000 2.702 147 Y HA -0.049 4.499 4.550 -0.003 0.000 0.336 147 Y C 2.122 177.939 175.900 -0.138 0.000 1.235 147 Y CA 0.865 58.841 58.100 -0.208 0.000 1.492 147 Y CB -0.199 38.130 38.460 -0.219 0.000 1.308 147 Y HN 0.522 nan 8.280 nan 0.000 0.589 148 H N 0.448 119.596 119.070 0.130 0.000 2.672 148 H HA 0.364 4.925 4.556 0.009 0.000 0.277 148 H C 0.553 175.931 175.328 0.084 0.000 1.074 148 H CA 0.220 56.345 56.048 0.130 0.000 1.173 148 H CB 0.181 29.975 29.762 0.054 0.000 1.558 148 H HN 0.695 nan 8.280 nan 0.000 0.539 149 G N 2.053 110.769 108.800 -0.139 0.000 2.451 149 G HA2 0.384 4.342 3.960 -0.004 0.000 0.303 149 G HA3 0.384 4.342 3.960 -0.004 0.000 0.303 149 G C -2.790 171.866 174.900 -0.407 0.000 1.166 149 G CA -1.615 43.395 45.100 -0.149 0.000 0.884 149 G HN 0.025 nan 8.290 nan 0.000 0.514 150 P HA 0.086 nan 4.420 nan 0.000 0.265 150 P C 0.152 177.236 177.300 -0.360 0.000 1.193 150 P CA 0.325 63.232 63.100 -0.322 0.000 0.765 150 P CB 0.352 32.049 31.700 -0.005 0.000 0.823 151 N N -0.280 118.164 118.700 -0.427 0.000 2.863 151 N HA -0.250 4.488 4.740 -0.004 0.000 0.245 151 N C 0.824 176.183 175.510 -0.253 0.000 1.001 151 N CA 0.954 53.849 53.050 -0.257 0.000 0.901 151 N CB -1.224 37.175 38.487 -0.145 0.000 1.124 151 N HN 0.580 nan 8.380 nan 0.000 0.582 152 Q N 0.321 119.920 119.800 -0.335 0.000 2.042 152 Q HA 0.283 4.621 4.340 -0.004 0.000 0.194 152 Q C 0.841 176.819 176.000 -0.037 0.000 0.978 152 Q CA 0.963 56.616 55.803 -0.250 0.000 0.828 152 Q CB 0.172 28.691 28.738 -0.366 0.000 0.901 152 Q HN 0.411 nan 8.270 nan 0.000 0.461 153 A N 1.546 124.361 122.820 -0.009 0.000 2.488 153 A HA 0.074 4.392 4.320 -0.004 0.000 0.249 153 A C -0.119 177.516 177.584 0.085 0.000 1.083 153 A CA 0.311 52.400 52.037 0.087 0.000 0.768 153 A CB -0.354 18.660 19.000 0.023 0.000 1.017 153 A HN 0.655 nan 8.150 nan 0.000 0.496 154 H N 0.026 119.067 119.070 -0.048 0.000 3.007 154 H HA 0.486 5.040 4.556 -0.004 0.000 0.251 154 H C 0.753 176.022 175.328 -0.100 0.000 1.188 154 H CA 0.294 56.289 56.048 -0.088 0.000 1.017 154 H CB 0.092 29.809 29.762 -0.076 0.000 1.805 154 H HN 1.381 nan 8.280 nan 0.000 0.659 155 G N 0.621 109.240 108.800 -0.302 0.000 2.176 155 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.232 155 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.232 155 G C -0.298 174.480 174.900 -0.204 0.000 0.986 155 G CA 0.095 45.051 45.100 -0.240 0.000 0.643 155 G HN 0.343 nan 8.290 nan 0.000 0.522 156 L N 1.289 122.281 121.223 -0.385 0.000 2.362 156 L HA 0.525 4.862 4.340 -0.004 0.000 0.275 156 L C 1.448 178.210 176.870 -0.180 0.000 0.998 156 L CA -1.105 53.602 54.840 -0.221 0.000 0.820 156 L CB 1.831 43.771 42.059 -0.198 0.000 1.270 156 L HN 0.466 nan 8.230 nan 0.000 0.415 157 C N 0.926 120.135 119.300 -0.152 0.000 2.642 157 C HA 0.289 4.747 4.460 -0.004 0.000 0.420 157 C C 1.248 176.214 174.990 -0.040 0.000 1.349 157 C CA -0.292 58.564 59.018 -0.270 0.000 1.821 157 C CB -1.167 26.381 27.740 -0.321 0.000 2.637 157 C HN 0.956 nan 8.230 nan 0.000 0.605 158 F N 0.397 120.268 119.950 -0.131 0.000 2.635 158 F HA -0.222 4.306 4.527 0.001 0.000 0.502 158 F C 1.399 177.353 175.800 0.256 0.000 0.538 158 F CA 1.456 59.476 58.000 0.034 0.000 1.064 158 F CB -1.682 37.374 39.000 0.093 0.000 1.751 158 F HN 0.904 nan 8.300 nan 0.000 0.268 159 S N 0.533 116.438 115.700 0.342 0.000 2.565 159 S HA 0.642 5.110 4.470 -0.004 0.000 0.274 159 S C -0.326 174.518 174.600 0.406 0.000 1.309 159 S CA 0.084 58.479 58.200 0.325 0.000 1.043 159 S CB 1.238 64.617 63.200 0.298 0.000 0.939 159 S HN 0.636 nan 8.310 nan 0.000 0.504 160 V N 3.183 123.236 119.914 0.233 0.000 2.638 160 V HA 0.575 4.693 4.120 -0.004 0.000 0.306 160 V C -0.542 175.503 176.094 -0.082 0.000 1.052 160 V CA -1.030 61.308 62.300 0.063 0.000 0.885 160 V CB 1.240 33.003 31.823 -0.101 0.000 0.999 160 V HN 0.896 nan 8.190 nan 0.000 0.424 161 Q N 2.476 122.094 119.800 -0.304 0.000 2.394 161 Q HA 0.402 4.740 4.340 -0.004 0.000 0.248 161 Q C 0.030 175.933 176.000 -0.163 0.000 0.992 161 Q CA -0.395 55.207 55.803 -0.334 0.000 0.888 161 Q CB 1.019 29.491 28.738 -0.444 0.000 1.257 161 Q HN 0.684 nan 8.270 nan 0.000 0.462 162 R N 1.863 122.277 120.500 -0.144 0.000 2.640 162 R HA -0.009 4.329 4.340 -0.004 0.000 0.270 162 R C -1.630 174.618 176.300 -0.087 0.000 1.024 162 R CA -0.676 55.366 56.100 -0.096 0.000 1.085 162 R CB -0.048 30.174 30.300 -0.131 0.000 0.963 162 R HN 0.466 nan 8.270 nan 0.000 0.426 163 P HA 0.108 nan 4.420 nan 0.000 0.259 163 P C -0.543 176.741 177.300 -0.027 0.000 1.530 163 P CA -0.107 62.974 63.100 -0.032 0.000 1.022 163 P CB 0.434 32.118 31.700 -0.026 0.000 1.514 164 V N 3.887 123.771 119.914 -0.050 0.000 2.529 164 V HA 0.088 4.206 4.120 -0.004 0.000 0.292 164 V C -1.721 174.350 176.094 -0.039 0.000 1.028 164 V CA -1.057 61.203 62.300 -0.066 0.000 1.074 164 V CB -0.127 31.628 31.823 -0.115 0.000 0.958 164 V HN 0.182 nan 8.190 nan 0.000 0.481 165 P HA 0.204 nan 4.420 nan 0.000 0.268 165 P C -2.680 174.601 177.300 -0.031 0.000 1.204 165 P CA -1.626 61.471 63.100 -0.005 0.000 0.768 165 P CB -0.148 31.547 31.700 -0.009 0.000 0.842 166 P HA 0.122 nan 4.420 nan 0.000 0.261 166 P C -2.225 175.053 177.300 -0.038 0.000 1.183 166 P CA -0.481 62.620 63.100 0.002 0.000 0.761 166 P CB -0.927 30.836 31.700 0.105 0.000 0.785 167 P HA 0.058 nan 4.420 nan 0.000 0.271 167 P C -1.770 175.538 177.300 0.013 0.000 1.233 167 P CA -1.147 61.903 63.100 -0.083 0.000 0.789 167 P CB -0.503 31.094 31.700 -0.172 0.000 0.951 168 P HA -0.178 nan 4.420 nan 0.000 0.216 168 P C 1.407 178.718 177.300 0.017 0.000 1.153 168 P CA 1.773 64.897 63.100 0.040 0.000 0.858 168 P CB -0.211 31.516 31.700 0.045 0.000 0.789 169 S N -0.752 114.982 115.700 0.056 0.000 2.370 169 S HA -0.153 4.315 4.470 -0.004 0.000 0.226 169 S C 1.742 176.270 174.600 -0.120 0.000 1.033 169 S CA 1.073 59.271 58.200 -0.004 0.000 1.011 169 S CB -1.048 62.293 63.200 0.236 0.000 0.852 169 S HN 0.069 nan 8.310 nan 0.000 0.457 170 L N 1.961 123.166 121.223 -0.030 0.000 2.109 170 L HA 0.053 4.391 4.340 -0.004 0.000 0.207 170 L C 2.122 178.806 176.870 -0.310 0.000 1.086 170 L CA 1.630 56.342 54.840 -0.213 0.000 0.760 170 L CB -0.664 41.296 42.059 -0.165 0.000 0.910 170 L HN 0.076 nan 8.230 nan 0.000 0.437 171 E N 0.021 120.174 120.200 -0.078 0.000 2.118 171 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 171 E C 1.909 178.579 176.600 0.116 0.000 0.992 171 E CA 1.100 57.558 56.400 0.097 0.000 0.804 171 E CB -0.382 29.405 29.700 0.146 0.000 0.741 171 E HN 0.563 nan 8.360 nan 0.000 0.458 172 N N 0.800 119.511 118.700 0.018 0.000 2.142 172 N HA -0.082 4.656 4.740 -0.004 0.000 0.186 172 N C 2.111 177.677 175.510 0.093 0.000 1.023 172 N CA 0.634 53.716 53.050 0.054 0.000 0.852 172 N CB -0.362 37.953 38.487 -0.287 0.000 0.998 172 N HN 0.197 nan 8.380 nan 0.000 0.424 173 I N 0.304 120.791 120.570 -0.137 0.000 2.151 173 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 173 I C 1.823 177.936 176.117 -0.005 0.000 1.080 173 I CA 1.222 62.505 61.300 -0.030 0.000 1.339 173 I CB -0.332 37.564 38.000 -0.173 0.000 1.039 173 I HN 0.084 nan 8.210 nan 0.000 0.409 174 Y N 0.928 121.198 120.300 -0.050 0.000 2.224 174 Y HA -0.272 4.277 4.550 -0.001 0.000 0.289 174 Y C 2.533 178.426 175.900 -0.011 0.000 1.146 174 Y CA 1.290 59.340 58.100 -0.083 0.000 1.182 174 Y CB -0.926 37.538 38.460 0.005 0.000 0.983 174 Y HN 0.125 nan 8.280 nan 0.000 0.524 175 K N 0.792 121.348 120.400 0.259 0.000 2.026 175 K HA -0.205 4.113 4.320 -0.004 0.000 0.208 175 K C 2.055 178.693 176.600 0.064 0.000 1.048 175 K CA 1.757 58.146 56.287 0.169 0.000 0.929 175 K CB -0.244 32.359 32.500 0.172 0.000 0.713 175 K HN 0.105 nan 8.250 nan 0.000 0.439 176 E N 0.478 120.782 120.200 0.175 0.000 2.077 176 E HA -0.137 4.211 4.350 -0.004 0.000 0.193 176 E C 1.926 178.449 176.600 -0.128 0.000 0.989 176 E CA 1.475 57.914 56.400 0.065 0.000 0.800 176 E CB -0.403 29.352 29.700 0.092 0.000 0.746 176 E HN 0.386 nan 8.360 nan 0.000 0.452 177 L N 0.504 121.503 121.223 -0.373 0.000 2.012 177 L HA -0.251 4.087 4.340 -0.004 0.000 0.210 177 L C 2.627 179.283 176.870 -0.356 0.000 1.073 177 L CA 1.786 56.178 54.840 -0.747 0.000 0.748 177 L CB -0.622 40.475 42.059 -1.603 0.000 0.891 177 L HN 0.293 nan 8.230 nan 0.000 0.431 178 S N -1.521 114.121 115.700 -0.098 0.000 2.399 178 S HA -0.199 4.269 4.470 -0.004 0.000 0.231 178 S C 1.932 176.561 174.600 0.048 0.000 1.022 178 S CA 1.573 59.861 58.200 0.146 0.000 0.983 178 S CB -0.825 62.492 63.200 0.196 0.000 0.803 178 S HN 0.612 nan 8.310 nan 0.000 0.480 179 T N -1.766 112.775 114.554 -0.023 0.000 3.035 179 T HA 0.063 4.411 4.350 -0.004 0.000 0.259 179 T C 1.546 176.227 174.700 -0.033 0.000 1.078 179 T CA 0.949 63.028 62.100 -0.035 0.000 1.132 179 T CB -0.477 68.344 68.868 -0.078 0.000 0.900 179 T HN 0.340 nan 8.240 nan 0.000 0.480 180 D N 1.677 122.046 120.400 -0.052 0.000 2.103 180 D HA 0.048 4.686 4.640 -0.004 0.000 0.199 180 D C 0.371 176.668 176.300 -0.005 0.000 0.978 180 D CA 0.609 54.586 54.000 -0.038 0.000 0.829 180 D CB -0.147 40.630 40.800 -0.038 0.000 0.981 180 D HN 0.519 nan 8.370 nan 0.000 0.464 181 I N 1.311 121.883 120.570 0.004 0.000 2.405 181 I HA 0.124 4.292 4.170 -0.004 0.000 0.280 181 I C 1.188 177.372 176.117 0.112 0.000 1.027 181 I CA -0.413 60.931 61.300 0.074 0.000 1.161 181 I CB 1.715 39.785 38.000 0.118 0.000 1.300 181 I HN -0.020 nan 8.210 nan 0.000 0.463 182 E N 3.896 124.145 120.200 0.081 0.000 2.196 182 E HA -0.300 4.048 4.350 -0.004 0.000 0.222 182 E C 0.606 177.261 176.600 0.092 0.000 1.072 182 E CA 2.246 58.690 56.400 0.073 0.000 0.902 182 E CB 0.257 29.990 29.700 0.054 0.000 0.780 182 E HN 0.636 nan 8.360 nan 0.000 0.467 183 D N -0.834 119.633 120.400 0.111 0.000 2.349 183 D HA 0.001 4.639 4.640 -0.004 0.000 0.214 183 D C 0.049 176.419 176.300 0.117 0.000 1.063 183 D CA -0.144 53.912 54.000 0.093 0.000 0.847 183 D CB -0.198 40.648 40.800 0.077 0.000 0.933 183 D HN 0.104 nan 8.370 nan 0.000 0.513 184 F N 3.054 123.027 119.950 0.038 0.000 2.578 184 F HA 0.071 4.596 4.527 -0.003 0.000 0.376 184 F C 0.191 175.996 175.800 0.007 0.000 1.085 184 F CA -0.660 57.362 58.000 0.037 0.000 1.260 184 F CB 0.621 39.633 39.000 0.020 0.000 1.095 184 F HN -0.249 nan 8.300 nan 0.000 0.573 185 V N 5.031 124.423 119.914 -0.870 0.000 2.513 185 V HA 0.337 4.454 4.120 -0.004 0.000 0.299 185 V C -0.104 175.278 176.094 -1.188 0.000 1.035 185 V CA -0.896 60.969 62.300 -0.726 0.000 0.889 185 V CB 1.214 32.824 31.823 -0.355 0.000 0.988 185 V HN 0.843 nan 8.190 nan 0.000 0.440 186 H N 7.182 125.786 119.070 -0.776 0.000 2.929 186 H HA 0.271 4.824 4.556 -0.004 0.000 0.317 186 H C -1.659 173.341 175.328 -0.546 0.000 1.031 186 H CA -1.026 54.637 56.048 -0.642 0.000 1.466 186 H CB 2.047 31.622 29.762 -0.312 0.000 1.482 186 H HN 0.660 nan 8.280 nan 0.000 0.561 187 P HA 0.089 nan 4.420 nan 0.000 0.240 187 P C 0.734 177.942 177.300 -0.153 0.000 1.190 187 P CA 1.054 63.913 63.100 -0.400 0.000 0.781 187 P CB 0.506 31.763 31.700 -0.738 0.000 0.931 188 G N 0.620 109.469 108.800 0.081 0.000 2.148 188 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.254 188 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.254 188 G C -0.000 174.999 174.900 0.166 0.000 0.981 188 G CA 0.520 45.698 45.100 0.130 0.000 0.670 188 G HN 0.773 nan 8.290 nan 0.000 0.528 189 H N -4.844 114.294 119.070 0.113 0.000 2.960 189 H HA 0.652 5.206 4.556 -0.004 0.000 0.323 189 H C 0.729 176.151 175.328 0.157 0.000 1.326 189 H CA -0.296 55.808 56.048 0.093 0.000 1.124 189 H CB 1.138 30.912 29.762 0.021 0.000 1.853 189 H HN 0.529 nan 8.280 nan 0.000 0.536 190 G N -0.686 108.279 108.800 0.275 0.000 3.575 190 G HA2 0.070 4.028 3.960 -0.004 0.000 0.273 190 G HA3 0.070 4.028 3.960 -0.004 0.000 0.273 190 G C -0.599 174.416 174.900 0.192 0.000 1.053 190 G CA -0.021 45.195 45.100 0.193 0.000 0.803 190 G HN 0.654 nan 8.290 nan 0.000 0.528 191 D N 1.084 121.710 120.400 0.377 0.000 2.336 191 D HA 0.176 4.814 4.640 -0.004 0.000 0.249 191 D C 1.124 177.504 176.300 0.133 0.000 1.213 191 D CA -0.309 53.820 54.000 0.215 0.000 0.870 191 D CB 0.991 41.829 40.800 0.064 0.000 1.076 191 D HN 0.065 nan 8.370 nan 0.000 0.483 192 L N 2.875 124.133 121.223 0.058 0.000 2.685 192 L HA 0.068 4.406 4.340 -0.004 0.000 0.233 192 L C 2.026 178.914 176.870 0.030 0.000 1.173 192 L CA -0.217 54.531 54.840 -0.154 0.000 0.961 192 L CB -0.034 41.921 42.059 -0.172 0.000 1.217 192 L HN 0.240 nan 8.230 nan 0.000 0.478 193 S N 0.983 116.750 115.700 0.111 0.000 2.387 193 S HA -0.173 4.295 4.470 -0.004 0.000 0.230 193 S C 2.170 176.851 174.600 0.135 0.000 1.035 193 S CA 1.576 59.857 58.200 0.135 0.000 1.014 193 S CB -0.294 62.977 63.200 0.119 0.000 0.836 193 S HN 0.677 nan 8.310 nan 0.000 0.466 194 G N 0.362 109.228 108.800 0.110 0.000 2.450 194 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.220 194 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.220 194 G C 0.996 176.075 174.900 0.297 0.000 1.130 194 G CA 0.779 45.974 45.100 0.158 0.000 0.760 194 G HN 0.469 nan 8.290 nan 0.000 0.557 195 W N 0.848 122.233 121.300 0.142 0.000 2.407 195 W HA 0.268 4.924 4.660 -0.006 0.000 0.305 195 W C 2.908 179.476 176.519 0.082 0.000 1.196 195 W CA 0.338 57.745 57.345 0.104 0.000 1.311 195 W CB -1.250 28.338 29.460 0.214 0.000 1.135 195 W HN 0.295 nan 8.180 nan 0.000 0.514 196 A N 0.776 123.806 122.820 0.351 0.000 1.917 196 A HA -0.252 4.066 4.320 -0.004 0.000 0.219 196 A C 2.004 179.698 177.584 0.184 0.000 1.182 196 A CA 2.253 54.432 52.037 0.237 0.000 0.633 196 A CB -0.807 18.304 19.000 0.185 0.000 0.819 196 A HN 0.315 nan 8.150 nan 0.000 0.448 197 K N -0.588 119.909 120.400 0.163 0.000 2.209 197 K HA -0.131 4.187 4.320 -0.004 0.000 0.204 197 K C 1.875 178.541 176.600 0.109 0.000 1.048 197 K CA 1.398 57.761 56.287 0.127 0.000 0.940 197 K CB -0.118 32.447 32.500 0.108 0.000 0.729 197 K HN 0.621 nan 8.250 nan 0.000 0.451 198 Q N -0.609 119.255 119.800 0.107 0.000 2.444 198 Q HA 0.046 4.384 4.340 -0.004 0.000 0.206 198 Q C 0.507 176.526 176.000 0.033 0.000 0.948 198 Q CA 0.457 56.288 55.803 0.047 0.000 0.946 198 Q CB 0.756 29.490 28.738 -0.006 0.000 1.027 198 Q HN 0.504 nan 8.270 nan 0.000 0.513 199 G N 0.433 109.285 108.800 0.087 0.000 2.130 199 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 199 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 199 G C -0.075 174.875 174.900 0.083 0.000 0.999 199 G CA -0.227 44.930 45.100 0.096 0.000 0.686 199 G HN 0.190 nan 8.290 nan 0.000 0.515 200 V N 1.651 121.627 119.914 0.104 0.000 2.339 200 V HA 0.481 4.599 4.120 -0.004 0.000 0.261 200 V C 0.762 176.966 176.094 0.184 0.000 1.058 200 V CA -0.631 61.742 62.300 0.120 0.000 0.897 200 V CB 1.164 33.083 31.823 0.160 0.000 1.052 200 V HN 0.471 nan 8.190 nan 0.000 0.480 201 L N 7.295 128.608 121.223 0.151 0.000 2.418 201 L HA 0.324 4.662 4.340 -0.004 0.000 0.274 201 L C -0.056 176.880 176.870 0.109 0.000 1.135 201 L CA 0.540 55.484 54.840 0.174 0.000 0.870 201 L CB 0.343 42.533 42.059 0.218 0.000 1.154 201 L HN 0.542 nan 8.230 nan 0.000 0.462 202 L N 6.979 128.266 121.223 0.107 0.000 2.589 202 L HA 0.331 4.669 4.340 -0.004 0.000 0.244 202 L C -0.657 176.157 176.870 -0.093 0.000 1.159 202 L CA -0.384 54.499 54.840 0.071 0.000 1.074 202 L CB 0.616 42.769 42.059 0.157 0.000 1.391 202 L HN 0.496 nan 8.230 nan 0.000 0.423 203 L N 2.109 123.225 121.223 -0.179 0.000 2.257 203 L HA 0.436 4.774 4.340 -0.004 0.000 0.290 203 L C 0.033 176.706 176.870 -0.328 0.000 1.044 203 L CA 0.051 54.643 54.840 -0.414 0.000 0.810 203 L CB 0.617 42.410 42.059 -0.443 0.000 1.193 203 L HN 0.298 nan 8.230 nan 0.000 0.425 204 N N 3.319 121.780 118.700 -0.398 0.000 2.525 204 N HA 0.249 4.987 4.740 -0.004 0.000 0.271 204 N C 0.743 176.107 175.510 -0.244 0.000 1.194 204 N CA 0.513 53.374 53.050 -0.316 0.000 0.964 204 N CB 1.875 40.144 38.487 -0.363 0.000 1.126 204 N HN 0.797 nan 8.380 nan 0.000 0.452 205 A N 2.036 124.803 122.820 -0.088 0.000 1.929 205 A HA 0.017 4.335 4.320 -0.004 0.000 0.216 205 A C 0.675 178.302 177.584 0.073 0.000 1.176 205 A CA 0.955 53.028 52.037 0.061 0.000 0.628 205 A CB 0.154 19.340 19.000 0.309 0.000 0.816 205 A HN 0.410 nan 8.150 nan 0.000 0.444 206 V N 0.607 120.494 119.914 -0.043 0.000 2.417 206 V HA 0.292 4.410 4.120 -0.004 0.000 0.291 206 V C 0.681 176.533 176.094 -0.403 0.000 1.024 206 V CA -0.324 61.937 62.300 -0.066 0.000 0.861 206 V CB 1.540 33.387 31.823 0.039 0.000 0.985 206 V HN 0.434 nan 8.190 nan 0.000 0.436 207 L N 3.505 124.121 121.223 -1.011 0.000 2.616 207 L HA 0.223 4.561 4.340 -0.004 0.000 0.229 207 L C 0.847 177.269 176.870 -0.747 0.000 1.110 207 L CA 0.410 54.599 54.840 -1.086 0.000 0.884 207 L CB 0.375 41.483 42.059 -1.585 0.000 1.115 207 L HN 0.866 nan 8.230 nan 0.000 0.481 208 T N -3.096 111.201 114.554 -0.428 0.000 2.896 208 T HA 0.671 5.019 4.350 -0.004 0.000 0.297 208 T C -0.867 173.828 174.700 -0.008 0.000 1.108 208 T CA -0.754 61.349 62.100 0.006 0.000 1.004 208 T CB 2.885 72.017 68.868 0.439 0.000 1.159 208 T HN -0.221 nan 8.240 nan 0.000 0.499 209 V N 0.456 120.239 119.914 -0.218 0.000 2.969 209 V HA 0.588 4.705 4.120 -0.004 0.000 0.304 209 V C -0.700 175.088 176.094 -0.511 0.000 1.192 209 V CA -1.042 61.007 62.300 -0.418 0.000 0.962 209 V CB 2.165 33.916 31.823 -0.121 0.000 1.045 209 V HN 1.113 nan 8.190 nan 0.000 0.428 210 R N 3.973 124.096 120.500 -0.630 0.000 2.491 210 R HA 0.596 4.934 4.340 -0.004 0.000 0.283 210 R C 0.411 176.549 176.300 -0.269 0.000 1.072 210 R CA 0.449 56.312 56.100 -0.395 0.000 1.048 210 R CB 1.043 31.138 30.300 -0.341 0.000 0.983 210 R HN 1.094 nan 8.270 nan 0.000 0.450 211 A N 4.047 126.654 122.820 -0.356 0.000 2.584 211 A HA -0.054 4.264 4.320 -0.004 0.000 0.239 211 A C 0.247 177.767 177.584 -0.106 0.000 1.043 211 A CA 0.632 52.465 52.037 -0.340 0.000 0.756 211 A CB -0.143 18.579 19.000 -0.464 0.000 0.963 211 A HN 1.136 nan 8.150 nan 0.000 0.511 212 H N -0.140 119.041 119.070 0.185 0.000 3.395 212 H HA -0.148 4.403 4.556 -0.008 0.000 0.222 212 H C -0.181 175.018 175.328 -0.215 0.000 1.099 212 H CA 1.662 57.765 56.048 0.092 0.000 1.182 212 H CB -1.504 28.309 29.762 0.086 0.000 1.188 212 H HN 0.870 nan 8.280 nan 0.000 0.317 213 Q N 0.114 119.792 119.800 -0.204 0.000 2.674 213 Q HA 0.612 4.950 4.340 -0.004 0.000 0.249 213 Q C -0.031 175.795 176.000 -0.290 0.000 1.011 213 Q CA 0.008 55.666 55.803 -0.243 0.000 0.734 213 Q CB 1.731 30.382 28.738 -0.145 0.000 1.201 213 Q HN 0.402 nan 8.270 nan 0.000 0.498 214 A N 2.613 125.171 122.820 -0.436 0.000 2.565 214 A HA 0.006 4.324 4.320 -0.004 0.000 0.237 214 A C 0.748 178.267 177.584 -0.108 0.000 1.053 214 A CA 0.274 52.183 52.037 -0.214 0.000 0.755 214 A CB 0.046 18.957 19.000 -0.148 0.000 0.980 214 A HN 0.941 nan 8.150 nan 0.000 0.506 215 N N 0.616 119.277 118.700 -0.065 0.000 2.753 215 N HA -0.244 4.494 4.740 -0.004 0.000 0.251 215 N C 1.150 176.668 175.510 0.013 0.000 1.097 215 N CA 1.398 54.428 53.050 -0.034 0.000 0.786 215 N CB -1.839 36.621 38.487 -0.045 0.000 1.137 215 N HN 1.062 nan 8.380 nan 0.000 0.566 216 S N -0.893 114.806 115.700 -0.001 0.000 2.419 216 S HA -0.119 4.349 4.470 -0.004 0.000 0.233 216 S C 1.091 175.882 174.600 0.318 0.000 1.016 216 S CA 0.903 59.146 58.200 0.071 0.000 0.974 216 S CB -0.324 62.855 63.200 -0.035 0.000 0.786 216 S HN 0.649 nan 8.310 nan 0.000 0.492 217 H N 0.371 119.523 119.070 0.136 0.000 2.505 217 H HA 0.359 4.906 4.556 -0.015 0.000 0.286 217 H C 0.246 175.661 175.328 0.145 0.000 1.072 217 H CA -0.557 55.640 56.048 0.247 0.000 1.141 217 H CB 0.352 30.359 29.762 0.409 0.000 1.550 217 H HN 0.312 nan 8.280 nan 0.000 0.547 218 K N 1.806 122.314 120.400 0.180 0.000 2.382 218 K HA -0.078 4.239 4.320 -0.004 0.000 0.275 218 K C 0.189 176.816 176.600 0.045 0.000 1.009 218 K CA 0.099 56.452 56.287 0.111 0.000 0.970 218 K CB 0.439 32.977 32.500 0.063 0.000 0.934 218 K HN 0.235 nan 8.250 nan 0.000 0.479 219 E N 2.298 122.537 120.200 0.065 0.000 2.360 219 E HA -0.244 4.103 4.350 -0.004 0.000 0.238 219 E C -0.298 176.246 176.600 -0.093 0.000 1.186 219 E CA 0.597 57.004 56.400 0.012 0.000 0.719 219 E CB -0.578 29.127 29.700 0.008 0.000 1.236 219 E HN 0.587 nan 8.360 nan 0.000 0.386 220 R N -1.018 119.396 120.500 -0.144 0.000 2.476 220 R HA 0.252 4.590 4.340 -0.004 0.000 0.276 220 R C 1.549 177.692 176.300 -0.262 0.000 0.941 220 R CA 0.714 56.583 56.100 -0.384 0.000 1.088 220 R CB 1.226 31.019 30.300 -0.844 0.000 1.216 220 R HN 0.371 nan 8.270 nan 0.000 0.533 221 G N -0.494 108.264 108.800 -0.070 0.000 2.705 221 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.193 221 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.193 221 G C 0.824 175.860 174.900 0.227 0.000 1.015 221 G CA -0.228 44.918 45.100 0.076 0.000 0.743 221 G HN 0.291 nan 8.290 nan 0.000 0.476 222 W N 1.430 122.870 121.300 0.234 0.000 2.338 222 W HA 0.145 4.795 4.660 -0.017 0.000 0.304 222 W C 2.450 179.161 176.519 0.319 0.000 1.212 222 W CA 1.432 58.965 57.345 0.314 0.000 1.264 222 W CB 0.023 29.617 29.460 0.222 0.000 1.142 222 W HN 0.354 nan 8.180 nan 0.000 0.512 223 E N 0.010 120.465 120.200 0.424 0.000 2.085 223 E HA -0.306 4.041 4.350 -0.004 0.000 0.194 223 E C 1.921 178.641 176.600 0.200 0.000 0.994 223 E CA 1.775 58.338 56.400 0.271 0.000 0.801 223 E CB -0.604 29.204 29.700 0.180 0.000 0.743 223 E HN 0.364 nan 8.360 nan 0.000 0.453 224 Q N -0.647 119.231 119.800 0.130 0.000 2.124 224 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 224 Q C 1.916 178.014 176.000 0.163 0.000 0.977 224 Q CA 1.327 57.093 55.803 -0.063 0.000 0.850 224 Q CB -0.171 28.217 28.738 -0.584 0.000 0.901 224 Q HN 0.348 nan 8.270 nan 0.000 0.429 225 F N 0.916 121.112 119.950 0.411 0.000 2.113 225 F HA -0.153 4.370 4.527 -0.007 0.000 0.297 225 F C 2.357 178.452 175.800 0.491 0.000 1.103 225 F CA 2.050 60.448 58.000 0.662 0.000 1.248 225 F CB -0.708 38.887 39.000 0.992 0.000 0.999 225 F HN 0.197 nan 8.300 nan 0.000 0.475 226 T N -2.659 112.103 114.554 0.347 0.000 2.915 226 T HA -0.143 4.205 4.350 -0.004 0.000 0.269 226 T C 1.632 176.341 174.700 0.015 0.000 1.071 226 T CA 1.300 63.448 62.100 0.080 0.000 1.132 226 T CB -0.619 68.313 68.868 0.106 0.000 0.878 226 T HN 0.178 nan 8.240 nan 0.000 0.479 227 D N 2.069 122.504 120.400 0.057 0.000 2.117 227 D HA 0.018 4.656 4.640 -0.004 0.000 0.197 227 D C 2.443 178.754 176.300 0.019 0.000 0.987 227 D CA 1.466 55.477 54.000 0.018 0.000 0.829 227 D CB -0.619 40.184 40.800 0.006 0.000 0.961 227 D HN 0.565 nan 8.370 nan 0.000 0.460 228 A N 0.437 123.270 122.820 0.022 0.000 1.933 228 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 228 A C 2.519 180.141 177.584 0.062 0.000 1.175 228 A CA 1.190 53.252 52.037 0.043 0.000 0.628 228 A CB -0.646 18.393 19.000 0.065 0.000 0.814 228 A HN 0.150 nan 8.150 nan 0.000 0.444 229 V N -0.364 119.535 119.914 -0.025 0.000 2.261 229 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 229 V C 2.555 178.768 176.094 0.198 0.000 1.047 229 V CA 2.063 64.426 62.300 0.106 0.000 1.015 229 V CB -0.970 30.881 31.823 0.047 0.000 0.642 229 V HN 0.366 nan 8.190 nan 0.000 0.446 230 V N 0.004 119.988 119.914 0.116 0.000 2.343 230 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 230 V C 2.578 178.729 176.094 0.095 0.000 1.051 230 V CA 2.348 64.722 62.300 0.123 0.000 1.036 230 V CB -0.746 31.097 31.823 0.034 0.000 0.654 230 V HN 0.556 nan 8.190 nan 0.000 0.451 231 S N -1.571 114.173 115.700 0.073 0.000 2.368 231 S HA -0.256 4.212 4.470 -0.004 0.000 0.225 231 S C 1.502 176.153 174.600 0.086 0.000 1.030 231 S CA 1.818 60.046 58.200 0.048 0.000 0.999 231 S CB -0.465 62.761 63.200 0.043 0.000 0.844 231 S HN 0.764 nan 8.310 nan 0.000 0.459 232 W N 2.166 123.469 121.300 0.004 0.000 2.355 232 W HA -0.067 4.590 4.660 -0.005 0.000 0.309 232 W C 1.747 178.259 176.519 -0.011 0.000 1.206 232 W CA 1.134 58.477 57.345 -0.003 0.000 1.284 232 W CB -0.405 29.060 29.460 0.007 0.000 1.145 232 W HN 0.185 nan 8.180 nan 0.000 0.502 233 L N 0.471 121.901 121.223 0.345 0.000 2.046 233 L HA -0.260 4.077 4.340 -0.004 0.000 0.208 233 L C 2.327 179.205 176.870 0.014 0.000 1.077 233 L CA 1.768 56.731 54.840 0.205 0.000 0.747 233 L CB -1.194 41.028 42.059 0.272 0.000 0.896 233 L HN 0.107 nan 8.230 nan 0.000 0.432 234 N N 0.101 118.802 118.700 0.003 0.000 2.069 234 N HA -0.281 4.457 4.740 -0.004 0.000 0.191 234 N C 1.896 177.452 175.510 0.077 0.000 1.031 234 N CA 1.644 54.679 53.050 -0.026 0.000 0.852 234 N CB -0.023 38.413 38.487 -0.086 0.000 1.018 234 N HN 0.291 nan 8.380 nan 0.000 0.423 235 Q N -1.157 118.576 119.800 -0.112 0.000 2.269 235 Q HA 0.121 4.459 4.340 -0.004 0.000 0.201 235 Q C 0.318 176.128 176.000 -0.317 0.000 0.946 235 Q CA 0.933 56.621 55.803 -0.191 0.000 0.877 235 Q CB 0.230 28.832 28.738 -0.227 0.000 0.963 235 Q HN 0.456 nan 8.270 nan 0.000 0.472 236 N N -0.757 117.626 118.700 -0.528 0.000 2.177 236 N HA 0.066 4.804 4.740 -0.004 0.000 0.218 236 N C -1.133 174.101 175.510 -0.460 0.000 1.182 236 N CA 0.029 52.640 53.050 -0.733 0.000 0.882 236 N CB 1.515 38.974 38.487 -1.713 0.000 1.052 236 N HN 0.073 nan 8.380 nan 0.000 0.519 237 S N -0.239 115.346 115.700 -0.191 0.000 2.697 237 S HA 0.648 5.115 4.470 -0.004 0.000 0.289 237 S C -1.154 173.489 174.600 0.071 0.000 1.149 237 S CA -1.003 57.184 58.200 -0.021 0.000 0.850 237 S CB 1.823 65.058 63.200 0.059 0.000 1.151 237 S HN 0.254 nan 8.310 nan 0.000 0.491 238 N N -1.838 116.867 118.700 0.009 0.000 2.242 238 N HA 0.621 5.359 4.740 -0.004 0.000 0.292 238 N C 0.370 175.832 175.510 -0.081 0.000 1.125 238 N CA -0.405 52.534 53.050 -0.185 0.000 0.783 238 N CB 1.310 39.684 38.487 -0.189 0.000 1.558 238 N HN 1.613 nan 8.380 nan 0.000 0.472 239 G N 0.084 108.768 108.800 -0.193 0.000 2.198 239 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.260 239 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.260 239 G C -0.264 174.765 174.900 0.216 0.000 1.025 239 G CA 0.340 45.428 45.100 -0.020 0.000 0.769 239 G HN 0.541 nan 8.290 nan 0.000 0.507 240 L N -0.462 120.975 121.223 0.356 0.000 2.467 240 L HA 0.363 4.701 4.340 -0.004 0.000 0.270 240 L C 0.915 177.896 176.870 0.185 0.000 1.205 240 L CA -0.500 54.436 54.840 0.161 0.000 0.828 240 L CB 0.961 42.944 42.059 -0.127 0.000 1.101 240 L HN -0.040 nan 8.230 nan 0.000 0.479 241 V N 2.946 122.870 119.914 0.017 0.000 2.333 241 V HA 0.262 4.380 4.120 -0.004 0.000 0.274 241 V C -0.228 175.783 176.094 -0.138 0.000 1.028 241 V CA -0.309 62.020 62.300 0.050 0.000 0.851 241 V CB 0.692 32.525 31.823 0.017 0.000 1.000 241 V HN 0.329 nan 8.190 nan 0.000 0.456 242 F N 5.265 125.213 119.950 -0.004 0.000 2.411 242 F HA 0.538 5.062 4.527 -0.005 0.000 0.350 242 F C 0.243 175.972 175.800 -0.118 0.000 1.114 242 F CA -0.465 57.494 58.000 -0.069 0.000 1.135 242 F CB 1.183 40.138 39.000 -0.075 0.000 1.120 242 F HN 0.233 nan 8.300 nan 0.000 0.495 243 L N 5.868 127.059 121.223 -0.054 0.000 2.294 243 L HA 0.445 4.782 4.340 -0.004 0.000 0.283 243 L C -0.912 175.751 176.870 -0.346 0.000 1.015 243 L CA -0.463 54.245 54.840 -0.220 0.000 0.831 243 L CB 0.984 42.805 42.059 -0.396 0.000 1.217 243 L HN 0.488 nan 8.230 nan 0.000 0.420 244 L N 3.141 124.318 121.223 -0.076 0.000 2.301 244 L HA 0.391 4.729 4.340 -0.004 0.000 0.278 244 L C -1.092 175.940 176.870 0.270 0.000 1.022 244 L CA -0.404 54.451 54.840 0.024 0.000 0.854 244 L CB 0.828 42.930 42.059 0.072 0.000 1.226 244 L HN 0.514 nan 8.230 nan 0.000 0.429 245 W N 3.379 124.773 121.300 0.157 0.000 2.294 245 W HA 0.660 5.315 4.660 -0.008 0.000 0.314 245 W C 0.719 177.346 176.519 0.179 0.000 1.044 245 W CA -0.877 56.543 57.345 0.125 0.000 1.284 245 W CB 1.091 30.560 29.460 0.015 0.000 1.231 245 W HN 0.680 nan 8.180 nan 0.000 0.419 246 G N 1.395 110.424 108.800 0.381 0.000 2.690 246 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.686 246 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.686 246 G C 0.742 175.787 174.900 0.242 0.000 1.277 246 G CA -0.283 45.010 45.100 0.320 0.000 0.799 246 G HN 0.712 nan 8.290 nan 0.000 0.613 247 S N -0.562 115.248 115.700 0.183 0.000 2.399 247 S HA -0.160 4.308 4.470 -0.004 0.000 0.231 247 S C 1.916 176.593 174.600 0.128 0.000 1.022 247 S CA 2.054 60.331 58.200 0.129 0.000 0.983 247 S CB -0.323 62.934 63.200 0.095 0.000 0.803 247 S HN 1.292 nan 8.310 nan 0.000 0.480 248 Y N 2.471 122.810 120.300 0.066 0.000 2.163 248 Y HA 0.053 4.600 4.550 -0.004 0.000 0.288 248 Y C 2.668 178.595 175.900 0.046 0.000 1.136 248 Y CA 1.166 59.294 58.100 0.046 0.000 1.147 248 Y CB -0.793 37.690 38.460 0.037 0.000 0.987 248 Y HN 0.337 nan 8.280 nan 0.000 0.509 249 A N -0.018 122.964 122.820 0.269 0.000 1.930 249 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 249 A C 2.053 179.659 177.584 0.037 0.000 1.175 249 A CA 1.777 53.910 52.037 0.159 0.000 0.627 249 A CB -0.690 18.429 19.000 0.198 0.000 0.815 249 A HN 0.654 nan 8.150 nan 0.000 0.443 250 Q N -0.604 119.230 119.800 0.056 0.000 2.084 250 Q HA -0.192 4.146 4.340 -0.004 0.000 0.202 250 Q C 2.169 178.139 176.000 -0.051 0.000 0.978 250 Q CA 1.874 57.686 55.803 0.016 0.000 0.844 250 Q CB -0.171 28.598 28.738 0.052 0.000 0.898 250 Q HN 0.728 nan 8.270 nan 0.000 0.426 251 K N 1.171 121.517 120.400 -0.090 0.000 2.026 251 K HA -0.187 4.131 4.320 -0.004 0.000 0.208 251 K C 2.008 178.499 176.600 -0.182 0.000 1.048 251 K CA 1.316 57.516 56.287 -0.145 0.000 0.929 251 K CB 0.016 32.400 32.500 -0.194 0.000 0.713 251 K HN -0.073 nan 8.250 nan 0.000 0.439 252 K N -0.649 119.611 120.400 -0.233 0.000 2.209 252 K HA -0.070 4.247 4.320 -0.004 0.000 0.204 252 K C 1.359 177.867 176.600 -0.153 0.000 1.048 252 K CA 1.380 57.547 56.287 -0.200 0.000 0.940 252 K CB -0.038 32.351 32.500 -0.185 0.000 0.729 252 K HN 0.331 nan 8.250 nan 0.000 0.451 253 G N 0.017 108.728 108.800 -0.149 0.000 3.434 253 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.258 253 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.258 253 G C 1.000 175.777 174.900 -0.206 0.000 1.128 253 G CA 0.198 45.169 45.100 -0.216 0.000 0.792 253 G HN 0.345 nan 8.290 nan 0.000 0.539 254 S N 0.010 115.619 115.700 -0.152 0.000 2.428 254 S HA 0.173 4.641 4.470 -0.004 0.000 0.230 254 S C 2.081 176.607 174.600 -0.123 0.000 1.014 254 S CA 1.064 59.193 58.200 -0.119 0.000 0.957 254 S CB 0.045 63.189 63.200 -0.094 0.000 0.784 254 S HN 0.407 nan 8.310 nan 0.000 0.499 255 A N 0.477 123.211 122.820 -0.142 0.000 2.379 255 A HA 0.514 4.832 4.320 -0.004 0.000 0.236 255 A C 0.534 178.023 177.584 -0.159 0.000 1.272 255 A CA -0.584 51.378 52.037 -0.126 0.000 0.886 255 A CB -0.484 18.454 19.000 -0.104 0.000 0.962 255 A HN 0.545 nan 8.150 nan 0.000 0.504 256 I N 1.113 121.540 120.570 -0.239 0.000 2.618 256 I HA -0.031 4.137 4.170 -0.004 0.000 0.284 256 I C 0.149 176.178 176.117 -0.147 0.000 1.146 256 I CA -0.128 60.990 61.300 -0.304 0.000 1.425 256 I CB 0.520 38.150 38.000 -0.617 0.000 1.383 256 I HN 0.106 nan 8.210 nan 0.000 0.562 257 D N 7.346 127.714 120.400 -0.055 0.000 2.348 257 D HA -0.016 4.622 4.640 -0.004 0.000 0.259 257 D C 1.144 177.446 176.300 0.003 0.000 1.296 257 D CA -0.242 53.751 54.000 -0.012 0.000 0.931 257 D CB 0.617 41.425 40.800 0.013 0.000 1.067 257 D HN 0.371 nan 8.370 nan 0.000 0.503 258 R N 3.070 123.552 120.500 -0.030 0.000 2.319 258 R HA 0.020 4.358 4.340 -0.004 0.000 0.204 258 R C 0.858 177.124 176.300 -0.057 0.000 0.954 258 R CA 0.066 56.150 56.100 -0.027 0.000 1.066 258 R CB -0.166 30.123 30.300 -0.019 0.000 0.991 258 R HN 0.312 nan 8.270 nan 0.000 0.486 259 K N 0.792 121.150 120.400 -0.070 0.000 2.243 259 K HA 0.043 4.361 4.320 -0.004 0.000 0.201 259 K C 2.000 178.508 176.600 -0.153 0.000 1.051 259 K CA 0.617 56.849 56.287 -0.092 0.000 0.970 259 K CB 0.179 32.634 32.500 -0.075 0.000 0.755 259 K HN 0.087 nan 8.250 nan 0.000 0.465 260 R N -0.214 120.170 120.500 -0.194 0.000 2.225 260 R HA 0.062 4.399 4.340 -0.004 0.000 0.194 260 R C 0.103 176.045 176.300 -0.597 0.000 0.957 260 R CA 0.290 56.168 56.100 -0.370 0.000 1.042 260 R CB 0.593 30.663 30.300 -0.382 0.000 1.004 260 R HN 0.113 nan 8.270 nan 0.000 0.509 261 H N -0.598 118.385 119.070 -0.146 0.000 2.797 261 H HA 0.299 4.853 4.556 -0.002 0.000 0.372 261 H C -0.781 174.436 175.328 -0.184 0.000 1.168 261 H CA -0.746 55.230 56.048 -0.120 0.000 1.163 261 H CB 1.368 31.232 29.762 0.170 0.000 1.778 261 H HN 0.171 nan 8.280 nan 0.000 0.551 262 H N 0.868 120.076 119.070 0.231 0.000 2.502 262 H HA 0.303 4.857 4.556 -0.004 0.000 0.327 262 H C -0.320 175.107 175.328 0.165 0.000 1.099 262 H CA -0.461 55.665 56.048 0.129 0.000 1.323 262 H CB 1.660 31.460 29.762 0.063 0.000 1.450 262 H HN 0.112 nan 8.280 nan 0.000 0.502 263 V N 5.057 125.085 119.914 0.190 0.000 2.483 263 V HA 0.114 4.232 4.120 -0.004 0.000 0.297 263 V C -0.534 175.575 176.094 0.026 0.000 1.027 263 V CA -0.726 61.646 62.300 0.119 0.000 0.855 263 V CB 1.824 33.679 31.823 0.053 0.000 0.995 263 V HN 0.394 nan 8.190 nan 0.000 0.424 264 L N 4.747 125.937 121.223 -0.056 0.000 2.317 264 L HA 0.632 4.970 4.340 -0.004 0.000 0.281 264 L C -0.015 176.839 176.870 -0.028 0.000 1.024 264 L CA -0.066 54.643 54.840 -0.219 0.000 0.810 264 L CB 1.614 43.237 42.059 -0.727 0.000 1.240 264 L HN 0.669 nan 8.230 nan 0.000 0.427 265 Q N 1.260 121.137 119.800 0.128 0.000 2.356 265 Q HA 0.745 5.083 4.340 -0.004 0.000 0.270 265 Q C -0.834 175.381 176.000 0.360 0.000 1.058 265 Q CA -0.478 55.489 55.803 0.273 0.000 0.802 265 Q CB 3.066 31.892 28.738 0.146 0.000 1.303 265 Q HN 0.687 nan 8.270 nan 0.000 0.444 266 T N -0.468 114.300 114.554 0.356 0.000 2.665 266 T HA 0.682 5.030 4.350 -0.004 0.000 0.303 266 T C -1.487 173.311 174.700 0.164 0.000 1.334 266 T CA -0.099 62.087 62.100 0.143 0.000 1.011 266 T CB 1.174 69.935 68.868 -0.178 0.000 1.573 266 T HN 0.657 nan 8.240 nan 0.000 0.492 267 A N 1.124 123.992 122.820 0.081 0.000 2.366 267 A HA 0.460 4.778 4.320 -0.004 0.000 0.249 267 A C 0.192 177.840 177.584 0.105 0.000 1.084 267 A CA -0.198 51.901 52.037 0.103 0.000 0.794 267 A CB -0.204 18.825 19.000 0.049 0.000 1.034 267 A HN 0.847 nan 8.150 nan 0.000 0.491 268 H N 2.079 121.161 119.070 0.019 0.000 2.928 268 H HA 0.084 4.642 4.556 0.004 0.000 0.338 268 H C -1.605 173.483 175.328 -0.399 0.000 1.047 268 H CA -0.893 55.121 56.048 -0.057 0.000 1.435 268 H CB 1.202 30.979 29.762 0.025 0.000 1.428 268 H HN 0.330 nan 8.280 nan 0.000 0.590 269 P HA -0.084 nan 4.420 nan 0.000 0.242 269 P C 0.280 177.246 177.300 -0.556 0.000 1.197 269 P CA 0.191 62.476 63.100 -1.358 0.000 0.765 269 P CB -0.113 30.366 31.700 -2.034 0.000 0.936 270 S N 0.165 115.872 115.700 0.012 0.000 2.568 270 S HA 0.100 4.568 4.470 -0.004 0.000 0.282 270 S C -1.411 173.149 174.600 -0.066 0.000 1.338 270 S CA -0.768 57.466 58.200 0.057 0.000 1.045 270 S CB 0.123 63.402 63.200 0.131 0.000 0.873 270 S HN -0.110 nan 8.310 nan 0.000 0.516 271 P HA -0.143 nan 4.420 nan 0.000 0.217 271 P C 1.321 178.636 177.300 0.025 0.000 1.151 271 P CA 1.246 64.345 63.100 -0.002 0.000 0.849 271 P CB -0.085 31.640 31.700 0.041 0.000 0.787 272 L N -1.277 119.956 121.223 0.018 0.000 2.275 272 L HA -0.102 4.236 4.340 -0.004 0.000 0.215 272 L C 1.931 178.817 176.870 0.027 0.000 1.119 272 L CA 1.825 56.681 54.840 0.026 0.000 0.790 272 L CB -0.604 41.462 42.059 0.011 0.000 0.919 272 L HN 0.156 nan 8.230 nan 0.000 0.443 273 S N -3.433 112.269 115.700 0.003 0.000 2.649 273 S HA 0.026 4.494 4.470 -0.004 0.000 0.246 273 S C 1.481 176.051 174.600 -0.051 0.000 1.057 273 S CA 0.074 58.278 58.200 0.006 0.000 1.051 273 S CB 0.199 63.416 63.200 0.027 0.000 1.018 273 S HN 0.042 nan 8.310 nan 0.000 0.569 274 V N 1.195 121.006 119.914 -0.172 0.000 2.380 274 V HA -0.139 3.979 4.120 -0.004 0.000 0.251 274 V C 1.524 177.390 176.094 -0.381 0.000 1.063 274 V CA 1.768 63.797 62.300 -0.453 0.000 1.055 274 V CB -0.666 30.647 31.823 -0.850 0.000 0.657 274 V HN 0.727 nan 8.190 nan 0.000 0.455 275 Y N -0.213 120.046 120.300 -0.068 0.000 2.490 275 Y HA 0.194 4.742 4.550 -0.005 0.000 0.281 275 Y C 2.031 177.952 175.900 0.035 0.000 1.174 275 Y CA 0.159 58.293 58.100 0.056 0.000 1.295 275 Y CB 0.144 38.668 38.460 0.106 0.000 1.062 275 Y HN 0.188 nan 8.280 nan 0.000 0.522 276 R N -0.490 120.080 120.500 0.118 0.000 2.480 276 R HA 0.281 4.619 4.340 -0.004 0.000 0.277 276 R C 1.138 177.466 176.300 0.047 0.000 1.008 276 R CA 0.591 56.741 56.100 0.083 0.000 1.090 276 R CB 0.271 30.611 30.300 0.067 0.000 1.234 276 R HN 0.374 nan 8.270 nan 0.000 0.549 277 G N -0.368 108.446 108.800 0.023 0.000 3.505 277 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.210 277 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.210 277 G C 0.524 175.352 174.900 -0.121 0.000 1.047 277 G CA -0.406 44.680 45.100 -0.024 0.000 0.884 277 G HN 0.265 nan 8.290 nan 0.000 0.434 278 F N 1.780 121.534 119.950 -0.326 0.000 2.102 278 F HA 0.403 4.930 4.527 -0.000 0.000 0.298 278 F C 1.044 176.594 175.800 -0.416 0.000 1.105 278 F CA 0.731 58.415 58.000 -0.526 0.000 1.239 278 F CB -0.075 38.505 39.000 -0.699 0.000 0.991 278 F HN 0.064 nan 8.300 nan 0.000 0.474 279 F N 0.921 120.739 119.950 -0.220 0.000 2.533 279 F HA 0.293 4.820 4.527 -0.000 0.000 0.378 279 F C 1.362 177.014 175.800 -0.247 0.000 1.070 279 F CA 0.319 58.145 58.000 -0.289 0.000 1.172 279 F CB 0.253 39.020 39.000 -0.388 0.000 1.085 279 F HN 0.298 nan 8.300 nan 0.000 0.552 280 G N 1.468 110.229 108.800 -0.064 0.000 2.176 280 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.232 280 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.232 280 G C 1.046 175.839 174.900 -0.178 0.000 0.986 280 G CA 0.114 45.156 45.100 -0.097 0.000 0.643 280 G HN 0.911 nan 8.290 nan 0.000 0.522 281 C N -0.153 118.931 119.300 -0.360 0.000 2.450 281 C HA 0.384 4.842 4.460 -0.004 0.000 0.279 281 C C 1.911 176.733 174.990 -0.280 0.000 1.335 281 C CA 1.203 59.964 59.018 -0.428 0.000 1.749 281 C CB -0.832 26.355 27.740 -0.921 0.000 1.963 281 C HN 0.842 nan 8.230 nan 0.000 0.501 282 R N -0.110 120.195 120.500 -0.325 0.000 3.525 282 R HA -0.227 4.111 4.340 -0.004 0.000 0.276 282 R C 0.620 176.830 176.300 -0.150 0.000 1.116 282 R CA 0.983 56.975 56.100 -0.179 0.000 0.745 282 R CB -2.815 27.432 30.300 -0.089 0.000 1.185 282 R HN 0.790 nan 8.270 nan 0.000 0.454 283 H N -1.050 117.701 119.070 -0.533 0.000 2.456 283 H HA -0.123 4.431 4.556 -0.004 0.000 0.296 283 H C 1.570 176.555 175.328 -0.572 0.000 1.079 283 H CA 1.508 57.230 56.048 -0.544 0.000 1.322 283 H CB -0.038 29.357 29.762 -0.612 0.000 1.388 283 H HN 0.299 nan 8.280 nan 0.000 0.538 284 F N 0.476 120.247 119.950 -0.299 0.000 2.128 284 F HA -0.180 4.344 4.527 -0.005 0.000 0.295 284 F C 2.939 178.655 175.800 -0.140 0.000 1.100 284 F CA 0.941 58.578 58.000 -0.604 0.000 1.260 284 F CB -0.374 37.876 39.000 -1.249 0.000 1.009 284 F HN 0.127 nan 8.300 nan 0.000 0.476 285 S N 0.478 116.215 115.700 0.061 0.000 2.368 285 S HA -0.173 4.295 4.470 -0.004 0.000 0.224 285 S C 1.845 176.482 174.600 0.062 0.000 1.029 285 S CA 0.968 59.226 58.200 0.097 0.000 0.988 285 S CB -0.610 62.621 63.200 0.051 0.000 0.838 285 S HN 0.334 nan 8.310 nan 0.000 0.462 286 K N 0.826 121.226 120.400 0.000 0.000 2.103 286 K HA -0.051 4.267 4.320 -0.004 0.000 0.207 286 K C 2.360 178.935 176.600 -0.042 0.000 1.048 286 K CA 1.708 57.974 56.287 -0.035 0.000 0.930 286 K CB -0.636 31.821 32.500 -0.072 0.000 0.716 286 K HN 0.413 nan 8.250 nan 0.000 0.444 287 T N 1.374 115.928 114.554 -0.001 0.000 2.708 287 T HA -0.107 4.241 4.350 -0.004 0.000 0.266 287 T C 1.558 176.291 174.700 0.055 0.000 1.037 287 T CA 1.359 63.484 62.100 0.042 0.000 1.146 287 T CB -0.236 68.754 68.868 0.203 0.000 0.865 287 T HN 0.204 nan 8.240 nan 0.000 0.435 288 N N 0.873 119.656 118.700 0.139 0.000 2.166 288 N HA -0.061 4.677 4.740 -0.004 0.000 0.186 288 N C 1.951 177.470 175.510 0.016 0.000 1.019 288 N CA 0.742 53.845 53.050 0.088 0.000 0.856 288 N CB -0.242 38.336 38.487 0.152 0.000 0.993 288 N HN 0.363 nan 8.380 nan 0.000 0.426 289 E N 0.949 121.150 120.200 0.001 0.000 2.051 289 E HA -0.059 4.288 4.350 -0.004 0.000 0.192 289 E C 2.227 178.772 176.600 -0.092 0.000 0.991 289 E CA 0.454 56.835 56.400 -0.032 0.000 0.799 289 E CB -0.279 29.404 29.700 -0.028 0.000 0.748 289 E HN 0.360 nan 8.360 nan 0.000 0.449 290 L N 0.482 121.604 121.223 -0.169 0.000 2.083 290 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 290 L C 2.620 179.301 176.870 -0.316 0.000 1.083 290 L CA 0.731 55.338 54.840 -0.388 0.000 0.752 290 L CB -0.408 41.278 42.059 -0.622 0.000 0.899 290 L HN 0.110 nan 8.230 nan 0.000 0.433 291 L N -0.828 120.302 121.223 -0.154 0.000 2.083 291 L HA -0.244 4.094 4.340 -0.004 0.000 0.209 291 L C 2.752 179.604 176.870 -0.030 0.000 1.083 291 L CA 1.261 56.065 54.840 -0.060 0.000 0.752 291 L CB -0.477 41.560 42.059 -0.036 0.000 0.899 291 L HN 0.365 nan 8.230 nan 0.000 0.433 292 Q N 0.021 119.801 119.800 -0.035 0.000 2.096 292 Q HA -0.242 4.096 4.340 -0.004 0.000 0.204 292 Q C 2.175 178.170 176.000 -0.007 0.000 0.982 292 Q CA 1.483 57.276 55.803 -0.016 0.000 0.850 292 Q CB -0.096 28.634 28.738 -0.013 0.000 0.901 292 Q HN 0.484 nan 8.270 nan 0.000 0.422 293 K N 0.112 120.501 120.400 -0.019 0.000 2.209 293 K HA -0.036 4.282 4.320 -0.004 0.000 0.204 293 K C 1.867 178.504 176.600 0.061 0.000 1.048 293 K CA 0.964 57.259 56.287 0.014 0.000 0.940 293 K CB 0.076 32.581 32.500 0.010 0.000 0.729 293 K HN -0.011 nan 8.250 nan 0.000 0.451 294 S N -0.120 115.628 115.700 0.080 0.000 2.603 294 S HA 0.065 4.532 4.470 -0.004 0.000 0.220 294 S C 0.987 175.613 174.600 0.043 0.000 0.967 294 S CA 0.587 58.849 58.200 0.103 0.000 0.920 294 S CB 0.439 63.734 63.200 0.159 0.000 0.773 294 S HN 0.585 nan 8.310 nan 0.000 0.529 295 G N 1.945 110.760 108.800 0.025 0.000 2.198 295 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.257 295 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.257 295 G C -0.239 174.666 174.900 0.009 0.000 1.042 295 G CA 0.083 45.190 45.100 0.012 0.000 0.791 295 G HN 0.463 nan 8.290 nan 0.000 0.502 296 K N -0.216 120.188 120.400 0.007 0.000 2.267 296 K HA 0.512 4.829 4.320 -0.004 0.000 0.246 296 K C 0.197 176.792 176.600 -0.009 0.000 0.954 296 K CA -1.141 55.147 56.287 0.001 0.000 0.824 296 K CB 1.459 33.961 32.500 0.004 0.000 1.167 296 K HN -0.054 nan 8.250 nan 0.000 0.431 297 K N 2.493 122.885 120.400 -0.013 0.000 2.355 297 K HA 0.183 4.501 4.320 -0.004 0.000 0.270 297 K C -2.208 174.368 176.600 -0.040 0.000 1.003 297 K CA -1.524 54.751 56.287 -0.020 0.000 0.957 297 K CB 0.134 32.623 32.500 -0.017 0.000 0.939 297 K HN 0.445 nan 8.250 nan 0.000 0.482 298 P HA 0.212 nan 4.420 nan 0.000 0.276 298 P C -0.078 177.130 177.300 -0.153 0.000 1.252 298 P CA -0.556 62.502 63.100 -0.070 0.000 0.802 298 P CB 0.563 32.247 31.700 -0.026 0.000 1.035 299 I N 1.534 121.925 120.570 -0.299 0.000 2.496 299 I HA 0.056 4.224 4.170 -0.004 0.000 0.285 299 I C 0.805 176.595 176.117 -0.544 0.000 1.080 299 I CA 0.169 61.124 61.300 -0.575 0.000 1.404 299 I CB -0.409 36.869 38.000 -1.204 0.000 1.403 299 I HN 0.332 nan 8.210 nan 0.000 0.539 300 D N 6.058 126.265 120.400 -0.321 0.000 2.422 300 D HA 0.075 4.713 4.640 -0.004 0.000 0.227 300 D C 0.722 177.004 176.300 -0.031 0.000 1.190 300 D CA -0.266 53.668 54.000 -0.110 0.000 0.905 300 D CB 0.284 41.088 40.800 0.006 0.000 1.034 300 D HN 0.363 nan 8.370 nan 0.000 0.507 301 W N 3.084 124.480 121.300 0.160 0.000 2.465 301 W HA -0.064 4.593 4.660 -0.004 0.000 0.268 301 W C 2.264 179.178 176.519 0.658 0.000 1.242 301 W CA 0.355 57.858 57.345 0.263 0.000 1.248 301 W CB 0.077 29.547 29.460 0.017 0.000 1.118 301 W HN 0.459 nan 8.180 nan 0.000 0.587 302 K N 1.288 122.052 120.400 0.607 0.000 2.426 302 K HA -0.047 4.271 4.320 -0.004 0.000 0.193 302 K C 0.632 177.359 176.600 0.213 0.000 1.028 302 K CA 0.533 57.022 56.287 0.337 0.000 1.047 302 K CB -0.255 32.309 32.500 0.107 0.000 0.821 302 K HN 0.045 nan 8.250 nan 0.000 0.513 303 E N 2.082 122.440 120.200 0.263 0.000 1.775 303 E HA 0.119 4.467 4.350 -0.004 0.000 0.266 303 E C -0.987 175.742 176.600 0.214 0.000 1.191 303 E CA -0.178 56.334 56.400 0.187 0.000 1.048 303 E CB 0.013 29.802 29.700 0.148 0.000 1.081 303 E HN 0.317 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.308 121.223 0.142 0.000 2.949 304 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 304 L CA 0.000 54.906 54.840 0.110 0.000 0.813 304 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502