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 1xme_1_B DATA FIRST_RESID 3 DATA SEQUENCE DEHKAHKAIL AYEKGWLAFS LAMLFVFIAL IAYTLATHTA GVIPAGKLER DATA SEQUENCE VDPTTVRQEG PWADPAQAVV QTGPNQYTVY VLAFAFGYQP NPIEVPQGAE DATA SEQUENCE IVFKITSPDV IHGFHVEGTN INVEVLPGEV STVRYTFKRP GEYRIICNQY DATA SEQUENCE CGLGHQNMFG TIVVKE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.344 176.300 0.073 0.000 2.045 3 D CA 0.000 54.031 54.000 0.051 0.000 0.868 3 D CB 0.000 40.820 40.800 0.033 0.000 0.688 4 E N 1.430 121.676 120.200 0.075 0.000 4.795 4 E HA -0.409 3.941 4.350 0.000 0.000 0.162 4 E C 0.019 176.711 176.600 0.153 0.000 1.142 4 E CA 1.647 58.097 56.400 0.083 0.000 2.419 4 E CB -1.208 28.518 29.700 0.043 0.000 1.740 4 E HN 0.725 nan 8.360 nan 0.000 0.493 5 H N 0.038 119.132 119.070 0.040 0.000 2.544 5 H HA 0.173 4.729 4.556 0.000 0.000 0.269 5 H C 2.170 177.554 175.328 0.093 0.000 0.970 5 H CA 0.872 56.951 56.048 0.051 0.000 1.219 5 H CB 0.310 30.080 29.762 0.013 0.000 1.421 5 H HN 0.148 nan 8.280 nan 0.000 0.555 6 K N 0.210 120.709 120.400 0.165 0.000 2.098 6 K HA 0.034 4.354 4.320 0.000 0.000 0.203 6 K C 2.187 178.851 176.600 0.106 0.000 1.051 6 K CA 0.779 57.117 56.287 0.086 0.000 0.957 6 K CB 0.068 32.599 32.500 0.052 0.000 0.738 6 K HN 0.200 nan 8.250 nan 0.000 0.447 7 A N 0.493 123.381 122.820 0.112 0.000 1.972 7 A HA -0.205 4.115 4.320 0.000 0.000 0.219 7 A C 1.846 179.503 177.584 0.121 0.000 1.169 7 A CA 1.780 53.870 52.037 0.088 0.000 0.635 7 A CB -0.839 18.202 19.000 0.068 0.000 0.810 7 A HN 0.558 nan 8.150 nan 0.000 0.446 8 H N 0.136 119.263 119.070 0.095 0.000 2.290 8 H HA -0.090 4.466 4.556 0.000 0.000 0.298 8 H C 1.974 177.365 175.328 0.104 0.000 1.087 8 H CA 2.175 58.289 56.048 0.108 0.000 1.291 8 H CB 0.077 29.942 29.762 0.172 0.000 1.369 8 H HN 0.211 nan 8.280 nan 0.000 0.492 9 K N 0.337 120.809 120.400 0.120 0.000 2.057 9 K HA -0.064 4.256 4.320 0.000 0.000 0.207 9 K C 2.370 178.993 176.600 0.039 0.000 1.049 9 K CA 1.020 57.333 56.287 0.043 0.000 0.931 9 K CB -0.708 31.832 32.500 0.067 0.000 0.714 9 K HN 0.427 nan 8.250 nan 0.000 0.440 10 A N 1.670 124.540 122.820 0.082 0.000 1.858 10 A HA -0.153 4.167 4.320 0.000 0.000 0.216 10 A C 2.353 180.067 177.584 0.216 0.000 1.190 10 A CA 1.458 53.596 52.037 0.168 0.000 0.617 10 A CB -0.704 18.363 19.000 0.112 0.000 0.827 10 A HN 0.193 nan 8.150 nan 0.000 0.443 11 I N -0.927 119.691 120.570 0.079 0.000 2.099 11 I HA -0.266 3.904 4.170 0.000 0.000 0.239 11 I C 2.421 178.576 176.117 0.063 0.000 1.066 11 I CA 1.560 62.893 61.300 0.055 0.000 1.324 11 I CB -0.355 37.641 38.000 -0.007 0.000 1.037 11 I HN 0.373 nan 8.210 nan 0.000 0.401 12 L N 0.895 122.088 121.223 -0.050 0.000 2.261 12 L HA -0.173 4.167 4.340 0.000 0.000 0.216 12 L C 2.366 179.245 176.870 0.014 0.000 1.114 12 L CA 1.917 56.721 54.840 -0.060 0.000 0.777 12 L CB -0.656 41.288 42.059 -0.191 0.000 0.910 12 L HN 0.213 nan 8.230 nan 0.000 0.440 13 A N -1.613 121.234 122.820 0.045 0.000 1.855 13 A HA -0.158 4.162 4.320 0.000 0.000 0.213 13 A C 2.013 179.580 177.584 -0.030 0.000 1.195 13 A CA 1.347 53.382 52.037 -0.004 0.000 0.610 13 A CB -0.949 18.034 19.000 -0.028 0.000 0.837 13 A HN 0.457 nan 8.150 nan 0.000 0.444 14 Y N 0.111 120.421 120.300 0.017 0.000 2.421 14 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 14 Y C 2.352 178.314 175.900 0.105 0.000 1.136 14 Y CA 1.352 59.475 58.100 0.039 0.000 1.255 14 Y CB -0.253 38.208 38.460 0.002 0.000 0.991 14 Y HN 0.536 nan 8.280 nan 0.000 0.552 15 E N 0.968 121.302 120.200 0.224 0.000 2.031 15 E HA -0.196 4.155 4.350 0.000 0.000 0.193 15 E C 1.854 178.583 176.600 0.215 0.000 0.994 15 E CA 1.713 58.256 56.400 0.238 0.000 0.800 15 E CB -0.065 29.724 29.700 0.149 0.000 0.752 15 E HN 0.310 nan 8.360 nan 0.000 0.447 16 K N -0.491 119.977 120.400 0.114 0.000 2.103 16 K HA -0.090 4.231 4.320 0.000 0.000 0.207 16 K C 2.171 178.821 176.600 0.082 0.000 1.048 16 K CA 1.109 57.438 56.287 0.070 0.000 0.930 16 K CB -0.348 32.167 32.500 0.024 0.000 0.716 16 K HN 0.295 nan 8.250 nan 0.000 0.444 17 G N 0.951 109.806 108.800 0.092 0.000 2.404 17 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 17 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 17 G C 1.216 176.264 174.900 0.247 0.000 1.174 17 G CA 0.391 45.552 45.100 0.103 0.000 0.780 17 G HN 0.521 nan 8.290 nan 0.000 0.537 18 W N 0.720 122.072 121.300 0.086 0.000 2.342 18 W HA -0.073 4.587 4.660 0.000 0.000 0.297 18 W C 2.022 178.635 176.519 0.157 0.000 1.213 18 W CA 0.677 58.105 57.345 0.138 0.000 1.251 18 W CB -0.135 29.393 29.460 0.112 0.000 1.136 18 W HN 0.186 nan 8.180 nan 0.000 0.526 19 L N 0.998 122.211 121.223 -0.017 0.000 2.056 19 L HA -0.167 4.173 4.340 0.000 0.000 0.207 19 L C 2.906 179.703 176.870 -0.122 0.000 1.078 19 L CA 1.636 56.359 54.840 -0.196 0.000 0.749 19 L CB -0.911 41.109 42.059 -0.065 0.000 0.901 19 L HN 0.003 nan 8.230 nan 0.000 0.433 20 A N -0.698 122.122 122.820 0.001 0.000 1.933 20 A HA -0.274 4.046 4.320 0.000 0.000 0.218 20 A C 2.103 179.719 177.584 0.053 0.000 1.175 20 A CA 1.551 53.605 52.037 0.028 0.000 0.628 20 A CB -0.799 18.234 19.000 0.054 0.000 0.814 20 A HN 0.442 nan 8.150 nan 0.000 0.444 21 F N 1.299 121.212 119.950 -0.062 0.000 2.084 21 F HA -0.117 4.410 4.527 0.000 0.000 0.296 21 F C 2.587 178.287 175.800 -0.166 0.000 1.111 21 F CA 1.718 59.687 58.000 -0.052 0.000 1.224 21 F CB -0.661 38.384 39.000 0.075 0.000 0.991 21 F HN 0.198 nan 8.300 nan 0.000 0.471 22 S N 0.963 116.418 115.700 -0.409 0.000 2.359 22 S HA -0.242 4.228 4.470 0.000 0.000 0.222 22 S C 1.953 176.283 174.600 -0.450 0.000 1.038 22 S CA 1.774 59.593 58.200 -0.634 0.000 1.051 22 S CB -0.870 61.804 63.200 -0.877 0.000 0.944 22 S HN 0.307 nan 8.310 nan 0.000 0.433 23 L N 1.389 122.437 121.223 -0.291 0.000 2.079 23 L HA -0.124 4.216 4.340 0.000 0.000 0.210 23 L C 2.520 179.364 176.870 -0.043 0.000 1.081 23 L CA 1.706 56.454 54.840 -0.154 0.000 0.752 23 L CB -0.992 41.074 42.059 0.012 0.000 0.896 23 L HN 0.330 nan 8.230 nan 0.000 0.433 24 A N -1.086 121.671 122.820 -0.104 0.000 1.902 24 A HA -0.271 4.049 4.320 0.000 0.000 0.217 24 A C 2.367 179.793 177.584 -0.263 0.000 1.181 24 A CA 1.995 53.978 52.037 -0.090 0.000 0.623 24 A CB -0.604 18.321 19.000 -0.125 0.000 0.818 24 A HN 0.495 nan 8.150 nan 0.000 0.443 25 M N -1.118 118.155 119.600 -0.545 0.000 2.175 25 M HA -0.099 4.381 4.480 0.000 0.000 0.264 25 M C 1.624 177.426 176.300 -0.830 0.000 1.063 25 M CA 1.527 56.379 55.300 -0.746 0.000 1.119 25 M CB -0.180 31.890 32.600 -0.882 0.000 1.377 25 M HN 0.280 nan 8.290 nan 0.000 0.415 26 L N 0.140 121.035 121.223 -0.545 0.000 2.017 26 L HA -0.105 4.235 4.340 0.000 0.000 0.208 26 L C 2.094 178.779 176.870 -0.309 0.000 1.073 26 L CA 1.966 56.571 54.840 -0.393 0.000 0.745 26 L CB -1.367 40.461 42.059 -0.385 0.000 0.894 26 L HN 0.277 nan 8.230 nan 0.000 0.432 27 F N -1.227 118.613 119.950 -0.183 0.000 2.216 27 F HA -0.179 4.348 4.527 0.000 0.000 0.300 27 F C 2.417 178.160 175.800 -0.096 0.000 1.085 27 F CA 0.901 58.837 58.000 -0.107 0.000 1.326 27 F CB -0.854 38.082 39.000 -0.106 0.000 1.027 27 F HN -0.152 nan 8.300 nan 0.000 0.497 28 V N -0.618 119.275 119.914 -0.036 0.000 2.358 28 V HA -0.297 3.823 4.120 0.000 0.000 0.246 28 V C 2.269 178.405 176.094 0.070 0.000 1.047 28 V CA 1.666 63.936 62.300 -0.051 0.000 1.035 28 V CB -0.738 30.967 31.823 -0.197 0.000 0.658 28 V HN 0.271 nan 8.190 nan 0.000 0.452 29 F N -0.355 119.581 119.950 -0.024 0.000 2.095 29 F HA -0.207 4.320 4.527 0.000 0.000 0.298 29 F C 2.322 178.116 175.800 -0.009 0.000 1.104 29 F CA 1.438 59.421 58.000 -0.028 0.000 1.232 29 F CB -0.308 38.654 39.000 -0.063 0.000 0.987 29 F HN 0.102 nan 8.300 nan 0.000 0.475 30 I N 0.094 120.773 120.570 0.182 0.000 2.335 30 I HA -0.325 3.845 4.170 0.000 0.000 0.251 30 I C 2.570 178.765 176.117 0.130 0.000 1.129 30 I CA 1.052 62.422 61.300 0.117 0.000 1.402 30 I CB -0.551 37.502 38.000 0.088 0.000 1.069 30 I HN 0.115 nan 8.210 nan 0.000 0.424 31 A N 0.742 123.646 122.820 0.140 0.000 1.898 31 A HA -0.048 4.272 4.320 0.000 0.000 0.214 31 A C 2.229 179.897 177.584 0.139 0.000 1.183 31 A CA 0.899 53.009 52.037 0.122 0.000 0.622 31 A CB -0.642 18.413 19.000 0.091 0.000 0.824 31 A HN 0.350 nan 8.150 nan 0.000 0.444 32 L N -0.459 120.852 121.223 0.148 0.000 2.201 32 L HA -0.122 4.219 4.340 0.000 0.000 0.212 32 L C 2.241 179.221 176.870 0.184 0.000 1.105 32 L CA 0.860 55.799 54.840 0.166 0.000 0.775 32 L CB -0.444 41.710 42.059 0.158 0.000 0.913 32 L HN 0.382 nan 8.230 nan 0.000 0.440 33 I N -0.458 120.191 120.570 0.132 0.000 2.406 33 I HA -0.149 4.021 4.170 0.000 0.000 0.249 33 I C 2.758 178.922 176.117 0.078 0.000 1.122 33 I CA 0.796 62.145 61.300 0.082 0.000 1.431 33 I CB -0.336 37.693 38.000 0.048 0.000 1.087 33 I HN 0.137 nan 8.210 nan 0.000 0.424 34 A N 0.526 123.407 122.820 0.101 0.000 1.902 34 A HA -0.281 4.039 4.320 0.000 0.000 0.217 34 A C 2.284 179.928 177.584 0.100 0.000 1.181 34 A CA 1.502 53.590 52.037 0.086 0.000 0.623 34 A CB -0.975 18.083 19.000 0.095 0.000 0.818 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 Y N 2.008 122.322 120.300 0.023 0.000 2.053 35 Y HA -0.299 4.252 4.550 0.000 0.000 0.277 35 Y C 2.927 178.830 175.900 0.005 0.000 1.159 35 Y CA 2.833 60.944 58.100 0.018 0.000 1.125 35 Y CB -1.094 37.380 38.460 0.024 0.000 0.969 35 Y HN 0.454 nan 8.280 nan 0.000 0.492 36 T N -1.411 113.072 114.554 -0.119 0.000 2.778 36 T HA -0.225 4.126 4.350 0.000 0.000 0.269 36 T C 1.763 176.344 174.700 -0.198 0.000 1.050 36 T CA 1.666 63.632 62.100 -0.225 0.000 1.137 36 T CB -0.852 67.976 68.868 -0.067 0.000 0.860 36 T HN 0.244 nan 8.240 nan 0.000 0.468 37 L N 0.968 122.126 121.223 -0.109 0.000 2.376 37 L HA 0.386 4.726 4.340 0.000 0.000 0.219 37 L C 2.752 179.567 176.870 -0.091 0.000 1.133 37 L CA 1.014 55.808 54.840 -0.077 0.000 0.816 37 L CB -0.908 41.133 42.059 -0.030 0.000 0.933 37 L HN 0.504 nan 8.230 nan 0.000 0.449 38 A N -1.951 120.786 122.820 -0.138 0.000 2.147 38 A HA 0.118 4.438 4.320 0.000 0.000 0.211 38 A C 1.409 178.899 177.584 -0.157 0.000 1.160 38 A CA 0.714 52.681 52.037 -0.116 0.000 0.781 38 A CB -0.570 18.383 19.000 -0.078 0.000 0.842 38 A HN 0.411 nan 8.150 nan 0.000 0.475 39 T N -2.647 111.746 114.554 -0.268 0.000 2.814 39 T HA 0.194 4.544 4.350 0.000 0.000 0.284 39 T C 1.275 175.894 174.700 -0.134 0.000 0.998 39 T CA 0.380 62.340 62.100 -0.233 0.000 0.935 39 T CB 0.053 68.669 68.868 -0.419 0.000 1.167 39 T HN 0.512 nan 8.240 nan 0.000 0.545 40 H N -0.782 118.226 119.070 -0.103 0.000 2.502 40 H HA -0.004 4.552 4.556 0.000 0.000 0.283 40 H C 1.912 177.206 175.328 -0.056 0.000 1.015 40 H CA 1.576 57.581 56.048 -0.071 0.000 1.298 40 H CB -1.427 28.292 29.762 -0.071 0.000 1.411 40 H HN 0.789 nan 8.280 nan 0.000 0.556 41 T N -1.244 112.927 114.554 -0.638 0.000 2.929 41 T HA 0.090 4.440 4.350 0.000 0.000 0.271 41 T C 2.049 176.662 174.700 -0.146 0.000 1.085 41 T CA 0.811 62.686 62.100 -0.376 0.000 1.125 41 T CB -0.520 68.120 68.868 -0.380 0.000 0.874 41 T HN 0.457 nan 8.240 nan 0.000 0.494 42 A N 0.983 123.724 122.820 -0.132 0.000 2.235 42 A HA 0.486 4.806 4.320 0.000 0.000 0.208 42 A C 2.378 179.951 177.584 -0.018 0.000 1.172 42 A CA 0.654 52.651 52.037 -0.068 0.000 0.786 42 A CB -1.163 17.793 19.000 -0.073 0.000 0.804 42 A HN 0.592 nan 8.150 nan 0.000 0.479 43 G N -0.022 108.784 108.800 0.009 0.000 2.443 43 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 43 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 43 G C 1.395 176.340 174.900 0.074 0.000 1.131 43 G CA 1.275 46.407 45.100 0.053 0.000 0.775 43 G HN 0.923 nan 8.290 nan 0.000 0.547 44 V N -0.984 118.971 119.914 0.068 0.000 3.305 44 V HA 0.251 4.371 4.120 0.000 0.000 0.269 44 V C 1.244 177.345 176.094 0.013 0.000 1.157 44 V CA -0.027 62.299 62.300 0.042 0.000 1.157 44 V CB -0.726 31.099 31.823 0.003 0.000 0.772 44 V HN 0.248 nan 8.190 nan 0.000 0.498 45 I N 2.696 123.272 120.570 0.009 0.000 2.505 45 I HA 0.240 4.410 4.170 0.000 0.000 0.287 45 I C -1.822 174.301 176.117 0.010 0.000 1.104 45 I CA -1.576 59.724 61.300 0.000 0.000 1.387 45 I CB 0.504 38.501 38.000 -0.006 0.000 1.404 45 I HN 0.164 nan 8.210 nan 0.000 0.528 46 P HA -0.063 nan 4.420 nan 0.000 0.266 46 P C -0.364 176.945 177.300 0.015 0.000 1.186 46 P CA -0.069 63.038 63.100 0.012 0.000 0.767 46 P CB 0.479 32.181 31.700 0.003 0.000 0.820 47 A N 2.849 125.681 122.820 0.021 0.000 2.531 47 A HA 0.341 4.661 4.320 0.000 0.000 0.236 47 A C 1.749 179.343 177.584 0.016 0.000 1.062 47 A CA 0.581 52.631 52.037 0.022 0.000 0.760 47 A CB -0.385 18.632 19.000 0.029 0.000 0.995 47 A HN 0.704 nan 8.150 nan 0.000 0.501 48 G N 0.993 109.801 108.800 0.014 0.000 2.459 48 G HA2 0.007 3.967 3.960 0.000 0.000 0.213 48 G HA3 0.007 3.967 3.960 0.000 0.000 0.213 48 G C 0.870 175.777 174.900 0.013 0.000 1.155 48 G CA 0.496 45.602 45.100 0.010 0.000 0.811 48 G HN 0.777 nan 8.290 nan 0.000 0.534 49 K N 0.585 120.995 120.400 0.016 0.000 2.382 49 K HA 0.251 4.571 4.320 0.000 0.000 0.275 49 K C -0.205 176.408 176.600 0.022 0.000 1.009 49 K CA -0.427 55.872 56.287 0.019 0.000 0.970 49 K CB 0.323 32.836 32.500 0.021 0.000 0.934 49 K HN 0.011 nan 8.250 nan 0.000 0.479 50 L N 3.629 124.864 121.223 0.021 0.000 2.360 50 L HA 0.118 4.458 4.340 0.000 0.000 0.276 50 L C 0.346 177.236 176.870 0.034 0.000 1.121 50 L CA 0.336 55.189 54.840 0.022 0.000 0.845 50 L CB 0.612 42.680 42.059 0.016 0.000 1.143 50 L HN 0.721 nan 8.230 nan 0.000 0.452 51 E N 3.943 124.168 120.200 0.042 0.000 2.437 51 E HA 0.271 4.621 4.350 0.000 0.000 0.238 51 E C -0.785 175.850 176.600 0.059 0.000 0.969 51 E CA -0.874 55.564 56.400 0.064 0.000 0.759 51 E CB 0.691 30.447 29.700 0.094 0.000 1.283 51 E HN 0.409 nan 8.360 nan 0.000 0.416 52 R N 0.907 121.434 120.500 0.046 0.000 2.539 52 R HA 0.432 4.772 4.340 0.000 0.000 0.275 52 R C -0.365 175.962 176.300 0.045 0.000 1.077 52 R CA -0.209 55.909 56.100 0.031 0.000 1.097 52 R CB 1.272 31.584 30.300 0.021 0.000 1.018 52 R HN 0.361 nan 8.270 nan 0.000 0.483 53 V N -1.783 118.140 119.914 0.015 0.000 3.178 53 V HA 0.462 4.582 4.120 0.000 0.000 0.302 53 V C -1.102 174.982 176.094 -0.017 0.000 1.262 53 V CA -1.171 61.140 62.300 0.018 0.000 1.030 53 V CB 2.457 34.276 31.823 -0.005 0.000 1.074 53 V HN 0.635 nan 8.190 nan 0.000 0.438 54 D N 3.846 124.243 120.400 -0.004 0.000 2.316 54 D HA 0.418 5.058 4.640 0.000 0.000 0.245 54 D C -1.473 174.803 176.300 -0.040 0.000 1.171 54 D CA -1.825 52.166 54.000 -0.016 0.000 0.856 54 D CB 2.292 43.093 40.800 0.001 0.000 1.090 54 D HN 0.538 nan 8.370 nan 0.000 0.476 55 P HA -0.102 nan 4.420 nan 0.000 0.226 55 P C 1.006 178.275 177.300 -0.051 0.000 1.153 55 P CA 0.899 63.956 63.100 -0.072 0.000 0.777 55 P CB 0.084 31.742 31.700 -0.069 0.000 0.794 56 T N -4.012 110.521 114.554 -0.034 0.000 3.100 56 T HA 0.050 4.400 4.350 0.000 0.000 0.253 56 T C 1.213 175.903 174.700 -0.016 0.000 1.118 56 T CA 1.098 63.182 62.100 -0.026 0.000 1.058 56 T CB -1.002 67.853 68.868 -0.022 0.000 0.953 56 T HN 0.207 nan 8.240 nan 0.000 0.515 57 T N -2.100 112.451 114.554 -0.006 0.000 3.209 57 T HA 0.339 4.689 4.350 0.000 0.000 0.295 57 T C 1.376 176.097 174.700 0.035 0.000 0.977 57 T CA 0.052 62.159 62.100 0.011 0.000 0.922 57 T CB 0.141 69.018 68.868 0.016 0.000 1.152 57 T HN 0.074 nan 8.240 nan 0.000 0.527 58 V N 2.935 122.863 119.914 0.023 0.000 2.427 58 V HA -0.002 4.118 4.120 0.000 0.000 0.248 58 V C 2.121 178.289 176.094 0.122 0.000 1.051 58 V CA 1.766 64.105 62.300 0.065 0.000 1.048 58 V CB -0.348 31.433 31.823 -0.070 0.000 0.666 58 V HN 0.710 nan 8.190 nan 0.000 0.456 59 R N -0.846 119.689 120.500 0.057 0.000 2.586 59 R HA 0.258 4.598 4.340 0.000 0.000 0.306 59 R C 1.184 177.503 176.300 0.031 0.000 1.079 59 R CA 0.088 56.222 56.100 0.057 0.000 1.083 59 R CB 0.052 30.354 30.300 0.004 0.000 1.306 59 R HN 0.503 nan 8.270 nan 0.000 0.567 60 Q N 1.017 120.839 119.800 0.036 0.000 2.534 60 Q HA 0.070 4.410 4.340 0.000 0.000 0.252 60 Q C -0.468 175.546 176.000 0.023 0.000 0.850 60 Q CA 0.363 56.178 55.803 0.019 0.000 0.974 60 Q CB 1.027 29.770 28.738 0.009 0.000 1.205 60 Q HN 0.484 nan 8.270 nan 0.000 0.593 61 E N -0.518 119.706 120.200 0.039 0.000 2.274 61 E HA 0.642 4.992 4.350 0.000 0.000 0.269 61 E C -0.342 176.291 176.600 0.056 0.000 0.891 61 E CA -0.722 55.696 56.400 0.031 0.000 0.784 61 E CB 2.115 31.828 29.700 0.021 0.000 1.225 61 E HN 0.169 nan 8.360 nan 0.000 0.412 62 G N 2.761 111.573 108.800 0.020 0.000 2.353 62 G HA2 -0.055 3.905 3.960 0.000 0.000 0.424 62 G HA3 -0.055 3.905 3.960 0.000 0.000 0.424 62 G C -2.488 172.337 174.900 -0.124 0.000 1.320 62 G CA -0.566 44.535 45.100 0.001 0.000 0.995 62 G HN 0.362 nan 8.290 nan 0.000 0.580 63 P HA 0.001 nan 4.420 nan 0.000 0.222 63 P C 1.022 177.897 177.300 -0.709 0.000 1.142 63 P CA 1.397 63.958 63.100 -0.899 0.000 0.788 63 P CB 0.109 30.706 31.700 -1.839 0.000 0.767 64 W N -1.880 119.373 121.300 -0.078 0.000 3.220 64 W HA 0.410 5.070 4.660 0.000 0.000 0.328 64 W C 1.863 178.384 176.519 0.005 0.000 1.205 64 W CA 0.181 57.542 57.345 0.026 0.000 1.773 64 W CB -0.536 28.971 29.460 0.078 0.000 1.086 64 W HN -0.035 nan 8.180 nan 0.000 0.622 65 A N 0.634 123.535 122.820 0.136 0.000 1.858 65 A HA -0.174 4.146 4.320 0.000 0.000 0.216 65 A C 0.621 178.231 177.584 0.043 0.000 1.190 65 A CA 1.643 53.726 52.037 0.076 0.000 0.617 65 A CB -0.706 18.313 19.000 0.032 0.000 0.827 65 A HN 0.071 nan 8.150 nan 0.000 0.443 66 D N -1.419 118.987 120.400 0.010 0.000 2.373 66 D HA 0.436 5.076 4.640 0.000 0.000 0.227 66 D C -2.049 174.264 176.300 0.023 0.000 1.091 66 D CA -2.198 51.806 54.000 0.006 0.000 0.840 66 D CB 1.297 42.087 40.800 -0.017 0.000 1.060 66 D HN -0.055 nan 8.370 nan 0.000 0.502 67 P HA -0.089 nan 4.420 nan 0.000 0.221 67 P C 0.855 178.190 177.300 0.058 0.000 1.145 67 P CA 0.884 64.031 63.100 0.078 0.000 0.795 67 P CB 0.255 32.005 31.700 0.083 0.000 0.775 68 A N -0.715 122.125 122.820 0.032 0.000 2.014 68 A HA -0.132 4.188 4.320 0.000 0.000 0.218 68 A C 1.851 179.442 177.584 0.012 0.000 1.163 68 A CA 1.223 53.273 52.037 0.022 0.000 0.652 68 A CB -0.631 18.375 19.000 0.011 0.000 0.808 68 A HN 0.096 nan 8.150 nan 0.000 0.449 69 Q N -0.743 119.055 119.800 -0.003 0.000 2.211 69 Q HA 0.398 4.738 4.340 0.000 0.000 0.231 69 Q C 1.576 177.568 176.000 -0.013 0.000 0.865 69 Q CA 0.517 56.307 55.803 -0.023 0.000 0.997 69 Q CB 0.151 28.850 28.738 -0.066 0.000 1.101 69 Q HN 0.617 nan 8.270 nan 0.000 0.468 70 A N 0.159 123.001 122.820 0.036 0.000 1.858 70 A HA -0.046 4.274 4.320 0.000 0.000 0.216 70 A C 1.167 178.824 177.584 0.123 0.000 1.190 70 A CA 0.910 53.005 52.037 0.096 0.000 0.617 70 A CB -0.106 18.969 19.000 0.126 0.000 0.827 70 A HN 0.182 nan 8.150 nan 0.000 0.443 71 V N -0.195 119.764 119.914 0.074 0.000 2.546 71 V HA 0.469 4.589 4.120 0.000 0.000 0.284 71 V C -0.201 175.949 176.094 0.093 0.000 1.050 71 V CA 0.010 62.348 62.300 0.063 0.000 0.981 71 V CB 1.056 32.879 31.823 0.001 0.000 0.990 71 V HN 0.415 nan 8.190 nan 0.000 0.474 72 V N 5.540 125.538 119.914 0.140 0.000 2.624 72 V HA 0.339 4.459 4.120 0.000 0.000 0.294 72 V C -0.297 175.886 176.094 0.148 0.000 1.077 72 V CA -0.534 61.847 62.300 0.135 0.000 0.905 72 V CB 1.675 33.556 31.823 0.097 0.000 1.025 72 V HN 1.036 nan 8.190 nan 0.000 0.440 73 Q N 3.560 123.463 119.800 0.172 0.000 2.239 73 Q HA 0.116 4.456 4.340 0.000 0.000 0.286 73 Q C 0.616 176.549 176.000 -0.112 0.000 1.102 73 Q CA 1.153 56.905 55.803 -0.085 0.000 0.936 73 Q CB 1.094 29.772 28.738 -0.099 0.000 1.127 73 Q HN 0.944 nan 8.270 nan 0.000 0.380 74 T N 1.725 116.181 114.554 -0.164 0.000 3.040 74 T HA 0.427 4.777 4.350 0.000 0.000 0.266 74 T C -0.040 174.584 174.700 -0.126 0.000 1.005 74 T CA 0.412 62.451 62.100 -0.102 0.000 0.906 74 T CB 0.328 69.161 68.868 -0.058 0.000 1.082 74 T HN 0.696 nan 8.240 nan 0.000 0.531 75 G N 1.048 109.726 108.800 -0.204 0.000 2.682 75 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 75 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 75 G C -2.331 172.437 174.900 -0.220 0.000 1.425 75 G CA -0.915 44.081 45.100 -0.173 0.000 0.807 75 G HN -0.219 nan 8.290 nan 0.000 0.482 76 P HA -0.120 nan 4.420 nan 0.000 0.218 76 P C 0.615 177.816 177.300 -0.164 0.000 1.148 76 P CA 1.331 64.355 63.100 -0.128 0.000 0.822 76 P CB 0.486 32.142 31.700 -0.075 0.000 0.784 77 N N -1.734 116.856 118.700 -0.183 0.000 2.184 77 N HA 0.054 4.794 4.740 0.000 0.000 0.234 77 N C 0.080 175.454 175.510 -0.226 0.000 1.282 77 N CA -0.157 52.801 53.050 -0.154 0.000 0.877 77 N CB 0.759 39.220 38.487 -0.044 0.000 1.184 77 N HN 0.051 nan 8.380 nan 0.000 0.510 78 Q N 0.868 120.453 119.800 -0.359 0.000 2.307 78 Q HA 0.232 4.572 4.340 0.000 0.000 0.262 78 Q C -1.745 173.957 176.000 -0.497 0.000 0.961 78 Q CA -0.544 55.087 55.803 -0.287 0.000 0.882 78 Q CB 0.898 29.536 28.738 -0.166 0.000 1.264 78 Q HN 0.171 nan 8.270 nan 0.000 0.446 79 Y N 1.373 121.638 120.300 -0.059 0.000 2.338 79 Y HA 0.290 4.840 4.550 0.000 0.000 0.333 79 Y C -0.277 175.543 175.900 -0.133 0.000 0.968 79 Y CA -0.684 57.369 58.100 -0.078 0.000 1.123 79 Y CB 2.372 40.785 38.460 -0.079 0.000 1.165 79 Y HN 0.433 nan 8.280 nan 0.000 0.452 80 T N 4.190 118.749 114.554 0.008 0.000 2.733 80 T HA 0.428 4.778 4.350 0.000 0.000 0.294 80 T C -0.357 174.260 174.700 -0.139 0.000 0.956 80 T CA -0.494 61.532 62.100 -0.122 0.000 0.987 80 T CB 0.279 69.070 68.868 -0.128 0.000 0.920 80 T HN 0.274 nan 8.240 nan 0.000 0.470 81 V N 4.951 124.711 119.914 -0.256 0.000 2.370 81 V HA 0.294 4.415 4.120 0.000 0.000 0.279 81 V C -0.776 175.217 176.094 -0.168 0.000 1.029 81 V CA -0.903 61.308 62.300 -0.148 0.000 0.870 81 V CB 0.509 32.224 31.823 -0.180 0.000 0.984 81 V HN 0.785 nan 8.190 nan 0.000 0.451 82 Y N 3.995 124.274 120.300 -0.036 0.000 2.595 82 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 82 Y C 0.379 176.435 175.900 0.261 0.000 1.025 82 Y CA -0.299 57.767 58.100 -0.057 0.000 1.295 82 Y CB 0.971 39.048 38.460 -0.639 0.000 1.147 82 Y HN 0.405 nan 8.280 nan 0.000 0.515 83 V N 4.771 124.995 119.914 0.517 0.000 2.743 83 V HA 0.355 4.475 4.120 0.000 0.000 0.301 83 V C -0.518 175.879 176.094 0.505 0.000 1.057 83 V CA -0.912 61.672 62.300 0.473 0.000 1.006 83 V CB 1.892 33.898 31.823 0.305 0.000 1.024 83 V HN 0.431 nan 8.190 nan 0.000 0.473 84 L N 3.293 124.768 121.223 0.419 0.000 2.404 84 L HA 0.790 5.130 4.340 0.000 0.000 0.272 84 L C -0.031 176.983 176.870 0.240 0.000 0.980 84 L CA -0.212 54.788 54.840 0.266 0.000 0.836 84 L CB 1.277 43.527 42.059 0.319 0.000 1.238 84 L HN 0.760 nan 8.230 nan 0.000 0.408 85 A N 5.127 127.978 122.820 0.052 0.000 2.260 85 A HA 0.739 5.059 4.320 0.000 0.000 0.308 85 A C -0.834 176.482 177.584 -0.447 0.000 1.254 85 A CA -0.335 51.505 52.037 -0.327 0.000 0.874 85 A CB -0.100 18.828 19.000 -0.120 0.000 1.153 85 A HN 0.642 nan 8.150 nan 0.000 0.527 86 F N 0.486 120.046 119.950 -0.651 0.000 2.664 86 F HA 0.783 5.310 4.527 0.000 0.000 0.329 86 F C 0.479 175.894 175.800 -0.641 0.000 1.090 86 F CA -1.318 56.387 58.000 -0.493 0.000 0.978 86 F CB 1.154 39.999 39.000 -0.258 0.000 1.378 86 F HN 0.590 nan 8.300 nan 0.000 0.495 87 A N 1.391 124.104 122.820 -0.177 0.000 2.569 87 A HA 0.274 4.594 4.320 0.000 0.000 0.288 87 A C -0.332 176.786 177.584 -0.776 0.000 1.326 87 A CA 0.360 51.974 52.037 -0.705 0.000 0.978 87 A CB -2.300 16.219 19.000 -0.802 0.000 1.054 87 A HN 1.028 nan 8.150 nan 0.000 0.558 88 F N -1.031 118.794 119.950 -0.207 0.000 2.852 88 F HA -0.168 4.359 4.527 0.000 0.000 0.289 88 F C 0.848 176.415 175.800 -0.389 0.000 0.780 88 F CA 0.075 57.940 58.000 -0.225 0.000 1.431 88 F CB -1.459 37.523 39.000 -0.031 0.000 1.567 88 F HN 1.083 nan 8.300 nan 0.000 0.437 89 G N -0.648 107.598 108.800 -0.923 0.000 2.368 89 G HA2 0.526 4.486 3.960 0.000 0.000 0.293 89 G HA3 0.526 4.486 3.960 0.000 0.000 0.293 89 G C -2.030 171.802 174.900 -1.781 0.000 1.467 89 G CA -0.941 43.519 45.100 -1.067 0.000 0.804 89 G HN 0.030 nan 8.290 nan 0.000 0.535 90 Y N -0.120 119.885 120.300 -0.491 0.000 2.446 90 Y HA 0.713 5.263 4.550 0.000 0.000 0.345 90 Y C 0.309 176.368 175.900 0.264 0.000 0.984 90 Y CA -0.689 57.330 58.100 -0.135 0.000 1.058 90 Y CB 2.662 41.145 38.460 0.038 0.000 1.220 90 Y HN 0.548 nan 8.280 nan 0.000 0.455 91 Q N 5.627 125.755 119.800 0.547 0.000 2.321 91 Q HA 0.462 4.803 4.340 0.000 0.000 0.270 91 Q C -3.014 173.221 176.000 0.392 0.000 1.032 91 Q CA -2.364 53.716 55.803 0.461 0.000 0.784 91 Q CB 2.685 31.690 28.738 0.445 0.000 1.264 91 Q HN 0.316 nan 8.270 nan 0.000 0.448 92 P HA 0.214 nan 4.420 nan 0.000 0.279 92 P C -1.177 176.267 177.300 0.240 0.000 1.252 92 P CA -0.521 62.726 63.100 0.244 0.000 0.811 92 P CB 1.045 32.852 31.700 0.177 0.000 1.035 93 N N 2.015 120.838 118.700 0.205 0.000 2.504 93 N HA 0.341 5.081 4.740 0.000 0.000 0.280 93 N C -2.291 173.292 175.510 0.123 0.000 1.052 93 N CA -1.572 51.584 53.050 0.178 0.000 0.887 93 N CB 0.945 39.557 38.487 0.210 0.000 1.323 93 N HN 0.337 nan 8.380 nan 0.000 0.509 94 P HA 0.489 nan 4.420 nan 0.000 0.282 94 P C -0.431 176.926 177.300 0.095 0.000 1.287 94 P CA -0.468 62.686 63.100 0.089 0.000 0.792 94 P CB 1.634 33.366 31.700 0.052 0.000 1.163 95 I N 0.366 120.994 120.570 0.097 0.000 2.336 95 I HA 0.226 4.396 4.170 0.000 0.000 0.292 95 I C 0.455 176.587 176.117 0.025 0.000 0.991 95 I CA -0.439 60.919 61.300 0.098 0.000 1.227 95 I CB 1.068 39.174 38.000 0.178 0.000 1.366 95 I HN 0.256 nan 8.210 nan 0.000 0.466 96 E N 6.451 126.642 120.200 -0.015 0.000 2.165 96 E HA 0.549 4.899 4.350 0.000 0.000 0.266 96 E C -1.103 175.413 176.600 -0.141 0.000 0.889 96 E CA -0.598 55.760 56.400 -0.071 0.000 0.756 96 E CB 2.504 32.170 29.700 -0.056 0.000 1.131 96 E HN 0.428 nan 8.360 nan 0.000 0.411 97 V N 0.002 119.801 119.914 -0.191 0.000 3.130 97 V HA 0.708 4.828 4.120 0.000 0.000 0.310 97 V C -2.832 173.112 176.094 -0.249 0.000 1.158 97 V CA -2.761 59.377 62.300 -0.271 0.000 1.029 97 V CB 2.196 33.872 31.823 -0.244 0.000 1.057 97 V HN 0.456 nan 8.190 nan 0.000 0.436 98 P HA 0.320 nan 4.420 nan 0.000 0.297 98 P C -0.763 176.515 177.300 -0.038 0.000 1.319 98 P CA -0.239 62.770 63.100 -0.151 0.000 0.810 98 P CB 1.367 32.962 31.700 -0.175 0.000 0.947 99 Q N 2.126 121.926 119.800 -0.000 0.000 2.432 99 Q HA 0.322 4.662 4.340 0.000 0.000 0.264 99 Q C 0.868 176.916 176.000 0.081 0.000 1.035 99 Q CA 0.417 56.266 55.803 0.077 0.000 0.908 99 Q CB -0.211 28.583 28.738 0.094 0.000 1.280 99 Q HN 0.759 nan 8.270 nan 0.000 0.455 100 G N 0.472 109.326 108.800 0.091 0.000 2.225 100 G HA2 -0.293 3.668 3.960 0.000 0.000 0.254 100 G HA3 -0.293 3.668 3.960 0.000 0.000 0.254 100 G C 0.186 175.125 174.900 0.066 0.000 0.988 100 G CA 0.045 45.179 45.100 0.056 0.000 0.625 100 G HN 1.219 nan 8.290 nan 0.000 0.527 101 A N 0.058 122.948 122.820 0.116 0.000 2.295 101 A HA 0.719 5.039 4.320 0.000 0.000 0.318 101 A C 0.258 177.923 177.584 0.136 0.000 1.134 101 A CA 0.368 52.500 52.037 0.158 0.000 0.827 101 A CB 0.789 19.996 19.000 0.345 0.000 1.136 101 A HN 0.613 nan 8.150 nan 0.000 0.493 102 E N 1.552 121.805 120.200 0.088 0.000 2.070 102 E HA 0.326 4.676 4.350 0.000 0.000 0.282 102 E C -1.247 175.405 176.600 0.088 0.000 1.104 102 E CA -0.343 56.095 56.400 0.063 0.000 0.876 102 E CB 0.061 29.771 29.700 0.016 0.000 1.055 102 E HN 0.407 nan 8.360 nan 0.000 0.401 103 I N 5.359 125.999 120.570 0.117 0.000 2.312 103 I HA 0.061 4.231 4.170 0.000 0.000 0.291 103 I C -0.402 175.663 176.117 -0.087 0.000 1.031 103 I CA -0.398 60.894 61.300 -0.014 0.000 1.293 103 I CB 1.507 39.462 38.000 -0.075 0.000 1.403 103 I HN 0.302 nan 8.210 nan 0.000 0.484 104 V N 8.038 127.871 119.914 -0.135 0.000 2.320 104 V HA 0.282 4.402 4.120 0.000 0.000 0.265 104 V C -0.038 175.964 176.094 -0.154 0.000 1.048 104 V CA -0.511 61.753 62.300 -0.060 0.000 0.865 104 V CB -0.522 31.269 31.823 -0.053 0.000 1.043 104 V HN 0.324 nan 8.190 nan 0.000 0.474 105 F N 3.633 123.583 119.950 -0.001 0.000 2.429 105 F HA 0.456 4.983 4.527 0.000 0.000 0.348 105 F C 0.867 176.595 175.800 -0.120 0.000 1.109 105 F CA -0.376 57.586 58.000 -0.063 0.000 1.232 105 F CB 0.729 39.692 39.000 -0.062 0.000 1.157 105 F HN 0.269 nan 8.300 nan 0.000 0.564 106 K N 4.934 125.348 120.400 0.023 0.000 2.664 106 K HA 0.473 4.793 4.320 0.000 0.000 0.234 106 K C -1.196 175.577 176.600 0.287 0.000 0.980 106 K CA -0.235 56.090 56.287 0.063 0.000 0.996 106 K CB 1.423 33.819 32.500 -0.174 0.000 1.190 106 K HN 0.504 nan 8.250 nan 0.000 0.479 107 I N 0.877 121.520 120.570 0.121 0.000 2.460 107 I HA 0.416 4.586 4.170 0.000 0.000 0.298 107 I C 0.332 176.400 176.117 -0.081 0.000 0.989 107 I CA -0.672 60.641 61.300 0.022 0.000 1.173 107 I CB 1.991 39.832 38.000 -0.266 0.000 1.338 107 I HN 0.393 nan 8.210 nan 0.000 0.456 108 T N 2.766 117.177 114.554 -0.238 0.000 2.787 108 T HA 0.496 4.846 4.350 0.000 0.000 0.297 108 T C -1.428 173.124 174.700 -0.247 0.000 1.221 108 T CA -0.457 61.431 62.100 -0.353 0.000 1.006 108 T CB 1.970 70.399 68.868 -0.732 0.000 1.328 108 T HN 0.629 nan 8.240 nan 0.000 0.509 109 S N 1.041 116.635 115.700 -0.177 0.000 2.536 109 S HA 0.697 5.167 4.470 0.000 0.000 0.287 109 S C -2.194 172.358 174.600 -0.080 0.000 1.101 109 S CA -1.597 56.569 58.200 -0.058 0.000 0.950 109 S CB 2.109 65.349 63.200 0.068 0.000 1.056 109 S HN 0.591 nan 8.310 nan 0.000 0.481 110 P HA 0.212 nan 4.420 nan 0.000 0.257 110 P C -0.328 176.950 177.300 -0.036 0.000 1.241 110 P CA 0.359 63.431 63.100 -0.048 0.000 0.816 110 P CB 0.283 31.960 31.700 -0.039 0.000 1.150 111 D N -0.009 120.382 120.400 -0.015 0.000 3.028 111 D HA 0.104 4.744 4.640 0.000 0.000 0.205 111 D C 0.824 177.074 176.300 -0.083 0.000 1.489 111 D CA 0.078 54.051 54.000 -0.044 0.000 1.452 111 D CB -0.459 40.312 40.800 -0.049 0.000 1.052 111 D HN -0.021 nan 8.370 nan 0.000 0.221 112 V N -1.339 118.491 119.914 -0.139 0.000 3.229 112 V HA 0.562 4.682 4.120 0.000 0.000 0.310 112 V C 0.082 175.960 176.094 -0.361 0.000 1.206 112 V CA -1.378 60.774 62.300 -0.246 0.000 1.051 112 V CB 1.280 32.916 31.823 -0.311 0.000 1.183 112 V HN 0.273 nan 8.190 nan 0.000 0.466 113 I N 2.357 122.725 120.570 -0.337 0.000 2.588 113 I HA 0.317 4.487 4.170 0.000 0.000 0.283 113 I C 0.155 175.986 176.117 -0.476 0.000 1.119 113 I CA 0.306 61.438 61.300 -0.281 0.000 1.419 113 I CB -0.063 37.840 38.000 -0.163 0.000 1.394 113 I HN 0.667 nan 8.210 nan 0.000 0.562 114 H N 3.552 122.602 119.070 -0.033 0.000 2.894 114 H HA 0.532 5.088 4.556 0.000 0.000 0.368 114 H C -0.053 175.322 175.328 0.078 0.000 1.181 114 H CA -0.701 55.351 56.048 0.007 0.000 1.146 114 H CB 2.055 31.800 29.762 -0.028 0.000 1.839 114 H HN 0.674 nan 8.280 nan 0.000 0.557 115 G N -0.007 108.962 108.800 0.280 0.000 2.441 115 G HA2 0.437 4.397 3.960 0.000 0.000 0.334 115 G HA3 0.437 4.397 3.960 0.000 0.000 0.334 115 G C -1.624 173.500 174.900 0.374 0.000 1.161 115 G CA -0.370 44.875 45.100 0.242 0.000 0.935 115 G HN 0.368 nan 8.290 nan 0.000 0.488 116 F N 1.482 121.496 119.950 0.108 0.000 2.691 116 F HA 0.374 4.901 4.527 0.000 0.000 0.371 116 F C -0.272 175.535 175.800 0.012 0.000 1.159 116 F CA -0.791 57.239 58.000 0.049 0.000 1.174 116 F CB 0.809 39.809 39.000 0.000 0.000 1.419 116 F HN 0.544 nan 8.300 nan 0.000 0.514 117 H N 4.612 123.522 119.070 -0.267 0.000 2.638 117 H HA 0.483 5.039 4.556 0.000 0.000 0.303 117 H C -1.009 174.105 175.328 -0.357 0.000 1.034 117 H CA -0.738 55.163 56.048 -0.244 0.000 1.225 117 H CB 1.310 31.010 29.762 -0.103 0.000 1.394 117 H HN 0.253 nan 8.280 nan 0.000 0.477 118 V N 6.075 125.776 119.914 -0.354 0.000 2.313 118 V HA -0.036 4.084 4.120 0.000 0.000 0.252 118 V C 0.587 176.499 176.094 -0.303 0.000 1.112 118 V CA -0.227 61.851 62.300 -0.370 0.000 0.984 118 V CB 0.218 31.826 31.823 -0.359 0.000 1.157 118 V HN 0.810 nan 8.190 nan 0.000 0.493 119 E N 3.590 123.602 120.200 -0.314 0.000 2.820 119 E HA 0.157 4.507 4.350 0.000 0.000 0.251 119 E C 1.361 177.948 176.600 -0.022 0.000 0.944 119 E CA 1.207 57.457 56.400 -0.249 0.000 0.955 119 E CB 0.024 29.628 29.700 -0.160 0.000 0.904 119 E HN 0.961 nan 8.360 nan 0.000 0.513 120 G N 2.744 111.526 108.800 -0.031 0.000 2.213 120 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 120 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 120 G C 0.379 175.332 174.900 0.089 0.000 0.992 120 G CA 0.341 45.502 45.100 0.102 0.000 0.632 120 G HN 0.834 nan 8.290 nan 0.000 0.511 121 T N -2.936 111.582 114.554 -0.061 0.000 2.718 121 T HA 0.592 4.942 4.350 0.000 0.000 0.267 121 T C 0.703 175.294 174.700 -0.183 0.000 0.957 121 T CA 0.206 62.177 62.100 -0.215 0.000 1.025 121 T CB 1.317 69.743 68.868 -0.737 0.000 1.355 121 T HN 0.030 nan 8.240 nan 0.000 0.572 122 N N -0.770 117.759 118.700 -0.284 0.000 2.236 122 N HA 0.301 5.041 4.740 0.000 0.000 0.196 122 N C -0.224 175.174 175.510 -0.187 0.000 1.114 122 N CA -0.172 52.793 53.050 -0.142 0.000 0.859 122 N CB 0.047 38.500 38.487 -0.056 0.000 0.982 122 N HN 0.508 nan 8.380 nan 0.000 0.493 123 I N 1.671 122.027 120.570 -0.357 0.000 2.494 123 I HA 0.011 4.181 4.170 0.000 0.000 0.289 123 I C -0.021 176.064 176.117 -0.054 0.000 1.106 123 I CA 0.310 61.454 61.300 -0.261 0.000 1.369 123 I CB 0.032 37.778 38.000 -0.422 0.000 1.410 123 I HN 0.074 nan 8.210 nan 0.000 0.523 124 N N 6.382 125.054 118.700 -0.046 0.000 2.793 124 N HA 0.290 5.030 4.740 0.000 0.000 0.251 124 N C -1.819 173.666 175.510 -0.043 0.000 1.308 124 N CA -0.157 52.843 53.050 -0.084 0.000 0.781 124 N CB 1.672 40.006 38.487 -0.256 0.000 1.439 124 N HN 0.327 nan 8.380 nan 0.000 0.562 125 V N 1.807 121.744 119.914 0.039 0.000 2.789 125 V HA 0.536 4.656 4.120 0.000 0.000 0.311 125 V C -0.581 175.553 176.094 0.067 0.000 1.073 125 V CA -0.580 61.740 62.300 0.034 0.000 0.921 125 V CB 1.978 33.816 31.823 0.025 0.000 1.009 125 V HN 0.366 nan 8.190 nan 0.000 0.426 126 E N 3.754 123.973 120.200 0.031 0.000 2.354 126 E HA 0.338 4.688 4.350 0.000 0.000 0.269 126 E C -0.946 175.677 176.600 0.038 0.000 1.036 126 E CA -0.178 56.244 56.400 0.037 0.000 0.876 126 E CB 1.923 31.626 29.700 0.005 0.000 1.009 126 E HN 0.499 nan 8.360 nan 0.000 0.416 127 V N 4.425 124.375 119.914 0.060 0.000 2.357 127 V HA 0.197 4.317 4.120 0.000 0.000 0.284 127 V C -0.330 175.765 176.094 0.002 0.000 1.018 127 V CA -0.728 61.595 62.300 0.039 0.000 0.841 127 V CB 0.891 32.775 31.823 0.102 0.000 0.991 127 V HN 0.402 nan 8.190 nan 0.000 0.437 128 L N 8.047 129.253 121.223 -0.028 0.000 2.307 128 L HA 0.586 4.927 4.340 0.000 0.000 0.284 128 L C -2.385 174.446 176.870 -0.065 0.000 1.023 128 L CA -1.939 52.872 54.840 -0.047 0.000 0.810 128 L CB 1.630 43.664 42.059 -0.041 0.000 1.231 128 L HN 0.381 nan 8.230 nan 0.000 0.423 129 P HA 0.241 nan 4.420 nan 0.000 0.263 129 P C 0.687 177.942 177.300 -0.074 0.000 1.195 129 P CA 0.528 63.581 63.100 -0.078 0.000 0.762 129 P CB 0.720 32.377 31.700 -0.072 0.000 0.799 130 G N 1.179 109.926 108.800 -0.090 0.000 2.175 130 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 130 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 130 G C 0.036 174.901 174.900 -0.059 0.000 0.982 130 G CA 0.177 45.236 45.100 -0.068 0.000 0.641 130 G HN 0.629 nan 8.290 nan 0.000 0.527 131 E N -0.607 119.549 120.200 -0.074 0.000 2.393 131 E HA 0.685 5.035 4.350 0.000 0.000 0.273 131 E C -0.613 175.948 176.600 -0.066 0.000 0.918 131 E CA -0.674 55.697 56.400 -0.047 0.000 0.773 131 E CB 2.151 31.832 29.700 -0.031 0.000 1.275 131 E HN 0.464 nan 8.360 nan 0.000 0.451 132 V N 2.547 122.455 119.914 -0.010 0.000 2.398 132 V HA 0.461 4.581 4.120 0.000 0.000 0.286 132 V C -0.506 175.606 176.094 0.029 0.000 1.026 132 V CA -0.747 61.568 62.300 0.025 0.000 0.868 132 V CB 1.675 33.597 31.823 0.164 0.000 0.982 132 V HN 0.688 nan 8.190 nan 0.000 0.443 133 S N 3.257 118.962 115.700 0.009 0.000 2.410 133 S HA 0.396 4.866 4.470 0.000 0.000 0.304 133 S C 0.211 174.822 174.600 0.018 0.000 1.095 133 S CA -0.414 57.785 58.200 -0.000 0.000 1.089 133 S CB 0.680 63.860 63.200 -0.033 0.000 0.968 133 S HN 0.808 nan 8.310 nan 0.000 0.480 134 T N 3.495 118.070 114.554 0.035 0.000 2.770 134 T HA 0.509 4.860 4.350 0.000 0.000 0.297 134 T C 0.023 174.760 174.700 0.061 0.000 0.997 134 T CA -0.641 61.490 62.100 0.051 0.000 0.949 134 T CB 0.490 69.387 68.868 0.048 0.000 0.941 134 T HN 0.503 nan 8.240 nan 0.000 0.457 135 V N 1.713 121.690 119.914 0.105 0.000 2.735 135 V HA 0.747 4.868 4.120 0.000 0.000 0.310 135 V C -0.664 175.579 176.094 0.248 0.000 1.061 135 V CA -1.400 60.978 62.300 0.131 0.000 0.913 135 V CB 2.007 33.876 31.823 0.076 0.000 1.005 135 V HN 0.728 nan 8.190 nan 0.000 0.428 136 R N 2.641 123.267 120.500 0.209 0.000 2.589 136 R HA 0.737 5.077 4.340 0.000 0.000 0.293 136 R C -1.708 174.783 176.300 0.318 0.000 0.963 136 R CA -0.586 55.656 56.100 0.237 0.000 0.905 136 R CB 2.265 32.640 30.300 0.125 0.000 1.144 136 R HN 0.917 nan 8.270 nan 0.000 0.459 137 Y N -0.203 120.201 120.300 0.173 0.000 2.592 137 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 137 Y C -1.370 174.569 175.900 0.065 0.000 1.136 137 Y CA -0.535 57.610 58.100 0.075 0.000 1.042 137 Y CB 2.731 41.201 38.460 0.017 0.000 1.325 137 Y HN 0.480 nan 8.280 nan 0.000 0.457 138 T N 5.742 119.855 114.554 -0.734 0.000 2.864 138 T HA 0.410 4.760 4.350 0.000 0.000 0.299 138 T C -1.109 173.216 174.700 -0.625 0.000 1.011 138 T CA -0.391 61.465 62.100 -0.407 0.000 0.975 138 T CB -0.078 68.652 68.868 -0.230 0.000 0.962 138 T HN 0.324 nan 8.240 nan 0.000 0.448 139 F N 2.301 122.108 119.950 -0.239 0.000 2.471 139 F HA 0.317 4.845 4.527 0.000 0.000 0.353 139 F C 1.618 177.377 175.800 -0.069 0.000 1.113 139 F CA -0.281 57.646 58.000 -0.122 0.000 1.262 139 F CB 0.898 39.870 39.000 -0.047 0.000 1.146 139 F HN 0.447 nan 8.300 nan 0.000 0.578 140 K N 1.058 121.545 120.400 0.145 0.000 2.402 140 K HA 0.186 4.506 4.320 0.000 0.000 0.203 140 K C 0.225 176.923 176.600 0.163 0.000 1.077 140 K CA -0.173 56.178 56.287 0.108 0.000 1.051 140 K CB 0.951 33.477 32.500 0.044 0.000 0.907 140 K HN 0.423 nan 8.250 nan 0.000 0.554 141 R N 2.078 122.744 120.500 0.276 0.000 2.532 141 R HA 0.270 4.610 4.340 0.000 0.000 0.297 141 R C -2.858 173.650 176.300 0.346 0.000 0.984 141 R CA -1.995 54.265 56.100 0.267 0.000 0.884 141 R CB 1.507 31.967 30.300 0.266 0.000 1.182 141 R HN -0.146 nan 8.270 nan 0.000 0.442 142 P HA 0.366 nan 4.420 nan 0.000 0.274 142 P C -0.236 177.132 177.300 0.114 0.000 1.256 142 P CA 0.264 63.461 63.100 0.163 0.000 0.795 142 P CB 1.211 32.956 31.700 0.075 0.000 1.038 143 G N 0.136 108.974 108.800 0.062 0.000 2.334 143 G HA2 -0.002 3.959 3.960 0.000 0.000 0.315 143 G HA3 -0.002 3.959 3.960 0.000 0.000 0.315 143 G C -1.698 173.163 174.900 -0.066 0.000 1.284 143 G CA -0.736 44.325 45.100 -0.065 0.000 0.985 143 G HN 0.506 nan 8.290 nan 0.000 0.504 144 E N 0.317 120.427 120.200 -0.150 0.000 2.055 144 E HA 0.453 4.803 4.350 0.000 0.000 0.274 144 E C -1.239 175.267 176.600 -0.157 0.000 0.949 144 E CA -0.355 55.994 56.400 -0.086 0.000 0.775 144 E CB 1.158 30.813 29.700 -0.075 0.000 1.097 144 E HN 0.378 nan 8.360 nan 0.000 0.404 145 Y N 1.817 122.100 120.300 -0.027 0.000 2.313 145 Y HA 0.174 4.724 4.550 0.000 0.000 0.332 145 Y C 0.772 176.638 175.900 -0.056 0.000 1.071 145 Y CA -0.614 57.485 58.100 -0.001 0.000 1.169 145 Y CB 0.920 39.450 38.460 0.117 0.000 1.192 145 Y HN 0.318 nan 8.280 nan 0.000 0.487 146 R N 4.736 125.253 120.500 0.029 0.000 2.308 146 R HA 0.441 4.781 4.340 0.000 0.000 0.305 146 R C -1.132 175.108 176.300 -0.099 0.000 1.053 146 R CA -0.359 55.720 56.100 -0.035 0.000 0.957 146 R CB 0.356 30.620 30.300 -0.060 0.000 1.022 146 R HN 0.785 nan 8.270 nan 0.000 0.461 147 I N 6.427 126.891 120.570 -0.175 0.000 2.342 147 I HA 0.271 4.441 4.170 0.000 0.000 0.291 147 I C 0.078 176.085 176.117 -0.183 0.000 1.010 147 I CA -0.487 60.564 61.300 -0.416 0.000 1.308 147 I CB 1.242 38.723 38.000 -0.866 0.000 1.400 147 I HN 0.458 nan 8.210 nan 0.000 0.488 148 I N 5.691 126.179 120.570 -0.138 0.000 2.474 148 I HA 0.253 4.423 4.170 0.000 0.000 0.294 148 I C -0.268 175.872 176.117 0.039 0.000 1.005 148 I CA -0.612 60.691 61.300 0.005 0.000 1.113 148 I CB 2.177 40.215 38.000 0.064 0.000 1.289 148 I HN 0.579 nan 8.210 nan 0.000 0.436 149 C N 6.195 125.513 119.300 0.030 0.000 2.373 149 C HA 0.284 4.744 4.460 0.000 0.000 0.354 149 C C 0.958 176.062 174.990 0.190 0.000 1.249 149 C CA -0.545 58.580 59.018 0.178 0.000 1.784 149 C CB -1.107 26.747 27.740 0.190 0.000 2.408 149 C HN 0.885 nan 8.230 nan 0.000 0.542 150 N N 3.142 121.973 118.700 0.219 0.000 2.321 150 N HA 0.173 4.913 4.740 0.000 0.000 0.242 150 N C -0.518 175.100 175.510 0.180 0.000 1.141 150 N CA -0.015 53.165 53.050 0.217 0.000 0.864 150 N CB 0.087 38.648 38.487 0.124 0.000 1.100 150 N HN 0.727 nan 8.380 nan 0.000 0.510 151 Q N 0.606 120.515 119.800 0.181 0.000 2.337 151 Q HA 0.221 4.561 4.340 0.000 0.000 0.264 151 Q C -1.578 174.316 176.000 -0.177 0.000 1.007 151 Q CA -0.884 54.928 55.803 0.014 0.000 0.727 151 Q CB 0.332 29.074 28.738 0.006 0.000 1.256 151 Q HN 0.260 nan 8.270 nan 0.000 0.467 152 Y N 3.703 123.677 120.300 -0.543 0.000 2.954 152 Y HA -0.135 4.415 4.550 0.000 0.000 0.351 152 Y C 0.576 176.269 175.900 -0.344 0.000 1.282 152 Y CA 1.065 58.709 58.100 -0.761 0.000 1.614 152 Y CB 0.281 38.491 38.460 -0.416 0.000 1.183 152 Y HN 0.789 nan 8.280 nan 0.000 0.566 153 C N 3.852 122.667 119.300 -0.808 0.000 3.512 153 C HA 0.869 5.329 4.460 0.000 0.000 0.276 153 C C 0.647 175.384 174.990 -0.421 0.000 1.592 153 C CA -0.061 58.609 59.018 -0.580 0.000 1.803 153 C CB -0.690 26.891 27.740 -0.264 0.000 2.996 153 C HN 1.453 nan 8.230 nan 0.000 0.590 154 G N 0.736 109.099 108.800 -0.729 0.000 2.346 154 G HA2 0.102 4.062 3.960 0.000 0.000 0.294 154 G HA3 0.102 4.062 3.960 0.000 0.000 0.294 154 G C -0.165 174.788 174.900 0.089 0.000 1.294 154 G CA -0.310 44.727 45.100 -0.105 0.000 0.962 154 G HN 0.229 nan 8.290 nan 0.000 0.508 155 L N 0.699 121.964 121.223 0.071 0.000 2.353 155 L HA 0.119 4.459 4.340 0.000 0.000 0.220 155 L C 2.545 179.230 176.870 -0.309 0.000 1.133 155 L CA 1.715 56.532 54.840 -0.039 0.000 0.798 155 L CB -0.248 41.808 42.059 -0.006 0.000 0.922 155 L HN 0.748 nan 8.230 nan 0.000 0.445 156 G N -2.367 105.868 108.800 -0.943 0.000 3.233 156 G HA2 -0.112 3.848 3.960 0.000 0.000 0.234 156 G HA3 -0.112 3.848 3.960 0.000 0.000 0.234 156 G C 1.075 175.542 174.900 -0.722 0.000 1.137 156 G CA -0.087 44.346 45.100 -1.112 0.000 0.763 156 G HN 0.371 nan 8.290 nan 0.000 0.549 157 H N 1.762 120.564 119.070 -0.447 0.000 2.357 157 H HA -0.223 4.333 4.556 0.000 0.000 0.296 157 H C 2.454 177.687 175.328 -0.158 0.000 1.108 157 H CA 2.286 58.260 56.048 -0.124 0.000 1.273 157 H CB 0.174 29.953 29.762 0.029 0.000 1.367 157 H HN 0.406 nan 8.280 nan 0.000 0.498 158 Q N 0.058 119.577 119.800 -0.470 0.000 2.500 158 Q HA -0.105 4.235 4.340 0.000 0.000 0.213 158 Q C 0.718 176.477 176.000 -0.403 0.000 0.974 158 Q CA 1.567 57.085 55.803 -0.476 0.000 0.918 158 Q CB -0.504 28.132 28.738 -0.168 0.000 0.980 158 Q HN 0.588 nan 8.270 nan 0.000 0.505 159 N N -0.426 118.068 118.700 -0.343 0.000 2.187 159 N HA 0.214 4.954 4.740 0.000 0.000 0.212 159 N C -0.527 174.844 175.510 -0.232 0.000 1.152 159 N CA -0.160 52.802 53.050 -0.146 0.000 0.872 159 N CB 0.384 38.855 38.487 -0.028 0.000 1.025 159 N HN 0.142 nan 8.380 nan 0.000 0.514 160 M N 1.489 120.801 119.600 -0.479 0.000 2.201 160 M HA 0.303 4.783 4.480 0.000 0.000 0.345 160 M C -1.485 174.569 176.300 -0.411 0.000 1.352 160 M CA 0.047 55.173 55.300 -0.291 0.000 1.218 160 M CB -0.078 32.419 32.600 -0.170 0.000 1.512 160 M HN -0.096 nan 8.290 nan 0.000 0.447 161 F N 2.067 122.093 119.950 0.127 0.000 2.603 161 F HA 0.889 5.416 4.527 0.000 0.000 0.317 161 F C 0.525 176.444 175.800 0.197 0.000 1.066 161 F CA -0.755 57.321 58.000 0.126 0.000 0.941 161 F CB 2.137 41.153 39.000 0.027 0.000 1.291 161 F HN 0.529 nan 8.300 nan 0.000 0.472 162 G N -0.311 108.619 108.800 0.218 0.000 2.725 162 G HA2 0.673 4.633 3.960 0.000 0.000 0.288 162 G HA3 0.673 4.633 3.960 0.000 0.000 0.288 162 G C -1.808 173.090 174.900 -0.003 0.000 1.399 162 G CA -0.790 44.353 45.100 0.073 0.000 0.859 162 G HN 0.511 nan 8.290 nan 0.000 0.479 163 T N 0.286 114.850 114.554 0.017 0.000 2.916 163 T HA 0.579 4.929 4.350 0.000 0.000 0.298 163 T C -0.758 173.965 174.700 0.037 0.000 1.031 163 T CA -0.191 61.920 62.100 0.017 0.000 0.993 163 T CB 1.446 70.332 68.868 0.031 0.000 1.045 163 T HN 0.401 nan 8.240 nan 0.000 0.454 164 I N 2.427 123.024 120.570 0.045 0.000 2.466 164 I HA 0.463 4.634 4.170 0.000 0.000 0.289 164 I C -0.760 175.369 176.117 0.021 0.000 1.026 164 I CA -1.088 60.240 61.300 0.046 0.000 1.078 164 I CB 2.073 40.111 38.000 0.064 0.000 1.249 164 I HN 0.270 nan 8.210 nan 0.000 0.429 165 V N 6.993 126.890 119.914 -0.027 0.000 2.313 165 V HA 0.201 4.321 4.120 0.000 0.000 0.278 165 V C 0.072 176.105 176.094 -0.103 0.000 1.017 165 V CA -0.742 61.537 62.300 -0.036 0.000 0.823 165 V CB 1.576 33.383 31.823 -0.026 0.000 1.010 165 V HN 0.509 nan 8.190 nan 0.000 0.443 166 V N 2.773 122.624 119.914 -0.105 0.000 2.368 166 V HA 0.498 4.619 4.120 0.000 0.000 0.266 166 V C 0.185 176.245 176.094 -0.056 0.000 1.045 166 V CA -0.902 61.299 62.300 -0.164 0.000 0.899 166 V CB 0.370 32.059 31.823 -0.223 0.000 1.006 166 V HN 0.755 nan 8.190 nan 0.000 0.470 167 K N 4.017 124.373 120.400 -0.073 0.000 2.379 167 K HA 0.230 4.550 4.320 0.000 0.000 0.284 167 K C 0.456 177.045 176.600 -0.019 0.000 1.044 167 K CA -0.061 56.200 56.287 -0.044 0.000 0.974 167 K CB 1.180 33.643 32.500 -0.061 0.000 0.962 167 K HN 0.926 nan 8.250 nan 0.000 0.474 168 E N 0.000 120.198 120.200 -0.003 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.406 56.400 0.010 0.000 0.976 168 E CB 0.000 29.706 29.700 0.009 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440