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 1ehk_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 0.000 176.248 176.300 -0.087 0.000 2.045 3 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 3 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 4 E N -0.222 119.857 120.200 -0.201 0.000 2.072 4 E HA -0.119 4.231 4.350 0.000 0.000 0.190 4 E C 1.681 178.174 176.600 -0.178 0.000 0.982 4 E CA 0.959 57.215 56.400 -0.241 0.000 0.803 4 E CB -0.151 29.319 29.700 -0.385 0.000 0.755 4 E HN 0.491 nan 8.360 nan 0.000 0.453 5 H N 1.173 120.266 119.070 0.038 0.000 2.395 5 H HA 0.035 4.591 4.556 0.000 0.000 0.299 5 H C 1.906 177.294 175.328 0.099 0.000 1.070 5 H CA 0.891 56.980 56.048 0.069 0.000 1.356 5 H CB -0.025 29.754 29.762 0.027 0.000 1.401 5 H HN 0.091 nan 8.280 nan 0.000 0.524 6 K N 0.618 121.101 120.400 0.138 0.000 2.057 6 K HA -0.008 4.312 4.320 0.000 0.000 0.206 6 K C 2.397 179.032 176.600 0.059 0.000 1.050 6 K CA 1.000 57.339 56.287 0.087 0.000 0.935 6 K CB 0.033 32.561 32.500 0.046 0.000 0.715 6 K HN 0.150 nan 8.250 nan 0.000 0.439 7 A N 0.670 123.512 122.820 0.037 0.000 1.968 7 A HA -0.184 4.136 4.320 0.000 0.000 0.217 7 A C 1.890 179.501 177.584 0.044 0.000 1.169 7 A CA 1.531 53.573 52.037 0.008 0.000 0.638 7 A CB -0.629 18.363 19.000 -0.014 0.000 0.812 7 A HN 0.370 nan 8.150 nan 0.000 0.446 8 H N -0.018 119.059 119.070 0.011 0.000 2.321 8 H HA -0.077 4.479 4.556 0.000 0.000 0.300 8 H C 2.127 177.487 175.328 0.053 0.000 1.087 8 H CA 2.022 58.093 56.048 0.038 0.000 1.319 8 H CB 0.056 29.864 29.762 0.075 0.000 1.379 8 H HN 0.239 nan 8.280 nan 0.000 0.501 9 K N 0.665 121.104 120.400 0.065 0.000 2.057 9 K HA -0.049 4.271 4.320 0.000 0.000 0.207 9 K C 2.127 178.728 176.600 0.002 0.000 1.049 9 K CA 1.306 57.606 56.287 0.020 0.000 0.931 9 K CB -0.622 31.928 32.500 0.084 0.000 0.714 9 K HN 0.410 nan 8.250 nan 0.000 0.440 10 A N 0.557 123.383 122.820 0.010 0.000 2.119 10 A HA 0.014 4.334 4.320 0.000 0.000 0.217 10 A C 2.176 179.770 177.584 0.017 0.000 1.153 10 A CA 0.652 52.703 52.037 0.023 0.000 0.692 10 A CB -0.275 18.673 19.000 -0.086 0.000 0.799 10 A HN 0.304 nan 8.150 nan 0.000 0.458 11 I N -1.187 119.357 120.570 -0.042 0.000 2.400 11 I HA -0.117 4.053 4.170 0.000 0.000 0.248 11 I C 2.267 178.389 176.117 0.009 0.000 1.109 11 I CA 0.696 61.980 61.300 -0.027 0.000 1.425 11 I CB -0.096 37.872 38.000 -0.053 0.000 1.094 11 I HN 0.375 nan 8.210 nan 0.000 0.425 12 L N 1.150 122.324 121.223 -0.082 0.000 2.217 12 L HA -0.010 4.330 4.340 0.000 0.000 0.211 12 L C 2.433 179.325 176.870 0.037 0.000 1.107 12 L CA 1.727 56.538 54.840 -0.049 0.000 0.783 12 L CB -0.656 41.324 42.059 -0.132 0.000 0.919 12 L HN 0.142 nan 8.230 nan 0.000 0.442 13 A N -1.058 121.808 122.820 0.076 0.000 1.855 13 A HA -0.219 4.101 4.320 0.000 0.000 0.215 13 A C 2.064 179.721 177.584 0.122 0.000 1.191 13 A CA 1.779 53.880 52.037 0.106 0.000 0.613 13 A CB -1.125 17.973 19.000 0.163 0.000 0.829 13 A HN 0.488 nan 8.150 nan 0.000 0.442 14 Y N -0.132 120.175 120.300 0.012 0.000 2.509 14 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 14 Y C 2.351 178.315 175.900 0.107 0.000 1.133 14 Y CA 1.244 59.365 58.100 0.035 0.000 1.283 14 Y CB -0.311 38.147 38.460 -0.005 0.000 1.001 14 Y HN 0.521 nan 8.280 nan 0.000 0.555 15 E N 0.728 121.068 120.200 0.232 0.000 2.028 15 E HA -0.168 4.182 4.350 0.000 0.000 0.191 15 E C 1.908 178.625 176.600 0.195 0.000 0.988 15 E CA 1.604 58.145 56.400 0.236 0.000 0.799 15 E CB -0.026 29.761 29.700 0.144 0.000 0.755 15 E HN 0.298 nan 8.360 nan 0.000 0.447 16 K N -0.523 119.942 120.400 0.109 0.000 2.063 16 K HA -0.103 4.217 4.320 0.000 0.000 0.208 16 K C 2.201 178.845 176.600 0.073 0.000 1.048 16 K CA 1.191 57.515 56.287 0.062 0.000 0.928 16 K CB -0.423 32.093 32.500 0.026 0.000 0.713 16 K HN 0.273 nan 8.250 nan 0.000 0.442 17 G N 0.908 109.749 108.800 0.069 0.000 2.421 17 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 17 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 17 G C 1.251 176.294 174.900 0.238 0.000 1.171 17 G CA 0.518 45.657 45.100 0.064 0.000 0.775 17 G HN 0.534 nan 8.290 nan 0.000 0.543 18 W N 0.579 121.902 121.300 0.040 0.000 2.318 18 W HA -0.218 4.442 4.660 0.000 0.000 0.313 18 W C 2.211 178.805 176.519 0.124 0.000 1.221 18 W CA 0.978 58.387 57.345 0.108 0.000 1.266 18 W CB -0.130 29.388 29.460 0.097 0.000 1.150 18 W HN 0.212 nan 8.180 nan 0.000 0.496 19 L N 2.169 123.425 121.223 0.056 0.000 2.012 19 L HA -0.149 4.191 4.340 0.000 0.000 0.210 19 L C 2.605 179.425 176.870 -0.084 0.000 1.073 19 L CA 3.014 57.761 54.840 -0.155 0.000 0.748 19 L CB -1.445 40.570 42.059 -0.073 0.000 0.891 19 L HN 0.062 nan 8.230 nan 0.000 0.431 20 A N -0.988 121.844 122.820 0.020 0.000 1.908 20 A HA -0.293 4.028 4.320 0.000 0.000 0.218 20 A C 2.281 179.902 177.584 0.061 0.000 1.181 20 A CA 2.098 54.147 52.037 0.020 0.000 0.627 20 A CB -1.230 17.793 19.000 0.039 0.000 0.818 20 A HN 0.570 nan 8.150 nan 0.000 0.445 21 F N 1.196 121.150 119.950 0.006 0.000 2.113 21 F HA -0.104 4.423 4.527 0.000 0.000 0.297 21 F C 2.605 178.378 175.800 -0.045 0.000 1.103 21 F CA 1.642 59.667 58.000 0.040 0.000 1.248 21 F CB -0.655 38.473 39.000 0.212 0.000 0.999 21 F HN 0.197 nan 8.300 nan 0.000 0.475 22 S N 0.875 116.421 115.700 -0.256 0.000 2.359 22 S HA -0.209 4.262 4.470 0.000 0.000 0.223 22 S C 1.926 176.327 174.600 -0.332 0.000 1.039 22 S CA 1.682 59.585 58.200 -0.494 0.000 1.042 22 S CB -0.682 62.080 63.200 -0.729 0.000 0.915 22 S HN 0.242 nan 8.310 nan 0.000 0.439 23 L N 1.666 122.773 121.223 -0.193 0.000 1.989 23 L HA -0.114 4.227 4.340 0.000 0.000 0.211 23 L C 2.673 179.574 176.870 0.052 0.000 1.071 23 L CA 1.938 56.772 54.840 -0.010 0.000 0.749 23 L CB -1.485 40.558 42.059 -0.028 0.000 0.890 23 L HN 0.309 nan 8.230 nan 0.000 0.431 24 A N -0.934 121.803 122.820 -0.138 0.000 1.873 24 A HA -0.321 3.999 4.320 0.000 0.000 0.218 24 A C 2.417 179.877 177.584 -0.206 0.000 1.193 24 A CA 2.389 54.331 52.037 -0.159 0.000 0.629 24 A CB -0.717 18.189 19.000 -0.156 0.000 0.826 24 A HN 0.484 nan 8.150 nan 0.000 0.447 25 M N -0.521 118.795 119.600 -0.472 0.000 2.149 25 M HA -0.134 4.346 4.480 0.000 0.000 0.261 25 M C 1.846 177.713 176.300 -0.722 0.000 1.064 25 M CA 1.719 56.611 55.300 -0.681 0.000 1.102 25 M CB -0.303 31.748 32.600 -0.915 0.000 1.369 25 M HN 0.426 nan 8.290 nan 0.000 0.408 26 L N -0.705 120.262 121.223 -0.427 0.000 2.093 26 L HA -0.174 4.167 4.340 0.000 0.000 0.208 26 L C 2.126 178.893 176.870 -0.173 0.000 1.085 26 L CA 1.067 55.736 54.840 -0.286 0.000 0.755 26 L CB -0.664 41.300 42.059 -0.158 0.000 0.904 26 L HN 0.255 nan 8.230 nan 0.000 0.435 27 F N -0.943 118.893 119.950 -0.191 0.000 2.325 27 F HA -0.123 4.404 4.527 0.000 0.000 0.299 27 F C 2.300 178.059 175.800 -0.069 0.000 1.090 27 F CA 0.755 58.697 58.000 -0.098 0.000 1.392 27 F CB -0.649 38.296 39.000 -0.092 0.000 1.053 27 F HN -0.226 nan 8.300 nan 0.000 0.521 28 V N -0.376 119.551 119.914 0.022 0.000 2.307 28 V HA -0.294 3.826 4.120 0.000 0.000 0.245 28 V C 2.297 178.483 176.094 0.152 0.000 1.045 28 V CA 1.682 64.000 62.300 0.029 0.000 1.024 28 V CB -0.765 31.019 31.823 -0.064 0.000 0.651 28 V HN 0.276 nan 8.190 nan 0.000 0.449 29 F N -0.365 119.575 119.950 -0.017 0.000 2.095 29 F HA -0.235 4.293 4.527 0.000 0.000 0.298 29 F C 2.394 178.172 175.800 -0.036 0.000 1.104 29 F CA 1.466 59.449 58.000 -0.028 0.000 1.232 29 F CB -0.314 38.657 39.000 -0.049 0.000 0.987 29 F HN 0.121 nan 8.300 nan 0.000 0.475 30 I N 0.343 120.988 120.570 0.125 0.000 2.151 30 I HA -0.368 3.802 4.170 0.000 0.000 0.243 30 I C 2.766 178.914 176.117 0.053 0.000 1.080 30 I CA 1.316 62.624 61.300 0.012 0.000 1.339 30 I CB -0.771 37.142 38.000 -0.144 0.000 1.039 30 I HN 0.103 nan 8.210 nan 0.000 0.409 31 A N 0.902 123.770 122.820 0.081 0.000 1.908 31 A HA -0.173 4.147 4.320 0.000 0.000 0.218 31 A C 2.243 179.897 177.584 0.116 0.000 1.181 31 A CA 1.441 53.532 52.037 0.090 0.000 0.627 31 A CB -0.914 18.136 19.000 0.083 0.000 0.818 31 A HN 0.430 nan 8.150 nan 0.000 0.445 32 L N -0.721 120.579 121.223 0.129 0.000 2.456 32 L HA -0.092 4.248 4.340 0.000 0.000 0.224 32 L C 2.140 179.104 176.870 0.156 0.000 1.148 32 L CA 0.576 55.505 54.840 0.149 0.000 0.825 32 L CB -0.358 41.780 42.059 0.133 0.000 0.937 32 L HN 0.416 nan 8.230 nan 0.000 0.450 33 I N -0.768 119.863 120.570 0.101 0.000 2.429 33 I HA -0.101 4.069 4.170 0.000 0.000 0.247 33 I C 2.742 178.888 176.117 0.049 0.000 1.099 33 I CA 0.750 62.081 61.300 0.052 0.000 1.422 33 I CB -0.295 37.717 38.000 0.019 0.000 1.112 33 I HN 0.120 nan 8.210 nan 0.000 0.430 34 A N 0.708 123.566 122.820 0.064 0.000 1.908 34 A HA -0.311 4.009 4.320 0.000 0.000 0.218 34 A C 2.299 179.928 177.584 0.074 0.000 1.181 34 A CA 1.795 53.864 52.037 0.054 0.000 0.627 34 A CB -1.112 17.925 19.000 0.062 0.000 0.818 34 A HN 0.538 nan 8.150 nan 0.000 0.445 35 Y N 2.051 122.347 120.300 -0.006 0.000 2.081 35 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 35 Y C 2.858 178.739 175.900 -0.032 0.000 1.163 35 Y CA 2.731 60.822 58.100 -0.015 0.000 1.135 35 Y CB -1.126 37.328 38.460 -0.010 0.000 0.970 35 Y HN 0.454 nan 8.280 nan 0.000 0.498 36 T N -1.256 113.159 114.554 -0.233 0.000 2.849 36 T HA -0.194 4.156 4.350 0.000 0.000 0.270 36 T C 2.002 176.565 174.700 -0.229 0.000 1.066 36 T CA 1.674 63.577 62.100 -0.328 0.000 1.130 36 T CB -0.851 67.934 68.868 -0.138 0.000 0.864 36 T HN 0.442 nan 8.240 nan 0.000 0.481 37 L N 0.638 121.784 121.223 -0.129 0.000 2.072 37 L HA 0.118 4.458 4.340 0.000 0.000 0.205 37 L C 3.365 180.180 176.870 -0.091 0.000 1.079 37 L CA 1.243 56.034 54.840 -0.082 0.000 0.752 37 L CB -0.834 41.203 42.059 -0.037 0.000 0.906 37 L HN 0.385 nan 8.230 nan 0.000 0.436 38 A N -0.521 122.239 122.820 -0.100 0.000 1.929 38 A HA -0.047 4.273 4.320 0.000 0.000 0.216 38 A C 1.481 178.987 177.584 -0.130 0.000 1.176 38 A CA 1.034 53.025 52.037 -0.077 0.000 0.628 38 A CB -0.693 18.289 19.000 -0.031 0.000 0.816 38 A HN 0.353 nan 8.150 nan 0.000 0.444 39 T N 0.057 114.448 114.554 -0.272 0.000 2.663 39 T HA 0.163 4.513 4.350 0.000 0.000 0.325 39 T C 1.124 175.677 174.700 -0.245 0.000 1.059 39 T CA 0.923 62.803 62.100 -0.366 0.000 1.039 39 T CB 0.117 68.579 68.868 -0.677 0.000 0.996 39 T HN 0.755 nan 8.240 nan 0.000 0.539 40 H N -1.330 117.671 119.070 -0.114 0.000 2.556 40 H HA 0.101 4.657 4.556 0.000 0.000 0.268 40 H C 1.739 177.019 175.328 -0.080 0.000 0.996 40 H CA 0.946 56.945 56.048 -0.082 0.000 1.157 40 H CB -1.015 28.702 29.762 -0.075 0.000 1.355 40 H HN 0.575 nan 8.280 nan 0.000 0.597 41 T N -3.073 111.411 114.554 -0.116 0.000 3.085 41 T HA 0.148 4.498 4.350 0.000 0.000 0.263 41 T C 1.970 176.673 174.700 0.004 0.000 1.127 41 T CA 0.421 62.515 62.100 -0.010 0.000 1.103 41 T CB -0.390 68.406 68.868 -0.120 0.000 0.921 41 T HN 0.506 nan 8.240 nan 0.000 0.510 42 A N 1.206 124.009 122.820 -0.028 0.000 2.264 42 A HA 0.441 4.761 4.320 0.000 0.000 0.207 42 A C 2.308 179.910 177.584 0.031 0.000 1.196 42 A CA 0.673 52.704 52.037 -0.010 0.000 0.778 42 A CB -1.224 17.759 19.000 -0.029 0.000 0.779 42 A HN 0.576 nan 8.150 nan 0.000 0.483 43 G N -0.147 108.691 108.800 0.064 0.000 2.421 43 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 43 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 43 G C 1.363 176.328 174.900 0.109 0.000 1.143 43 G CA 1.208 46.362 45.100 0.090 0.000 0.784 43 G HN 0.971 nan 8.290 nan 0.000 0.541 44 V N -0.944 119.037 119.914 0.111 0.000 3.444 44 V HA 0.321 4.441 4.120 0.000 0.000 0.271 44 V C 0.932 177.059 176.094 0.056 0.000 1.188 44 V CA -0.107 62.247 62.300 0.090 0.000 1.168 44 V CB -0.818 31.048 31.823 0.072 0.000 0.810 44 V HN 0.232 nan 8.190 nan 0.000 0.500 45 I N 2.410 123.009 120.570 0.049 0.000 2.337 45 I HA 0.336 4.507 4.170 0.000 0.000 0.291 45 I C -2.013 174.128 176.117 0.039 0.000 1.046 45 I CA -1.854 59.465 61.300 0.032 0.000 1.324 45 I CB 0.903 38.915 38.000 0.021 0.000 1.409 45 I HN 0.132 nan 8.210 nan 0.000 0.494 46 P HA -0.011 nan 4.420 nan 0.000 0.264 46 P C -0.390 176.931 177.300 0.035 0.000 1.183 46 P CA -0.108 63.016 63.100 0.039 0.000 0.763 46 P CB 0.531 32.250 31.700 0.031 0.000 0.807 47 A N 3.222 126.067 122.820 0.041 0.000 2.511 47 A HA 0.354 4.674 4.320 0.000 0.000 0.242 47 A C 1.729 179.331 177.584 0.029 0.000 1.069 47 A CA 0.488 52.547 52.037 0.036 0.000 0.763 47 A CB -0.309 18.717 19.000 0.043 0.000 1.001 47 A HN 0.712 nan 8.150 nan 0.000 0.498 48 G N 1.121 109.935 108.800 0.023 0.000 2.623 48 G HA2 0.015 3.975 3.960 0.000 0.000 0.214 48 G HA3 0.015 3.975 3.960 0.000 0.000 0.214 48 G C 0.804 175.715 174.900 0.020 0.000 1.138 48 G CA 0.309 45.420 45.100 0.019 0.000 0.794 48 G HN 0.749 nan 8.290 nan 0.000 0.535 49 K N 0.852 121.266 120.400 0.024 0.000 2.412 49 K HA 0.252 4.573 4.320 0.000 0.000 0.281 49 K C -0.102 176.516 176.600 0.029 0.000 1.027 49 K CA -0.435 55.867 56.287 0.025 0.000 0.989 49 K CB 0.290 32.807 32.500 0.028 0.000 0.935 49 K HN 0.004 nan 8.250 nan 0.000 0.475 50 L N 4.030 125.268 121.223 0.024 0.000 2.410 50 L HA 0.109 4.449 4.340 0.000 0.000 0.273 50 L C 0.407 177.298 176.870 0.034 0.000 1.144 50 L CA 0.409 55.264 54.840 0.024 0.000 0.863 50 L CB 0.518 42.587 42.059 0.017 0.000 1.140 50 L HN 0.727 nan 8.230 nan 0.000 0.463 51 E N 3.864 124.089 120.200 0.041 0.000 2.731 51 E HA 0.267 4.617 4.350 0.000 0.000 0.248 51 E C -0.736 175.895 176.600 0.051 0.000 1.084 51 E CA -0.843 55.594 56.400 0.061 0.000 0.776 51 E CB 0.633 30.388 29.700 0.092 0.000 1.404 51 E HN 0.431 nan 8.360 nan 0.000 0.395 52 R N 0.476 120.998 120.500 0.037 0.000 2.679 52 R HA 0.459 4.799 4.340 0.000 0.000 0.269 52 R C -0.150 176.166 176.300 0.026 0.000 1.076 52 R CA -0.121 55.990 56.100 0.018 0.000 1.160 52 R CB 1.084 31.391 30.300 0.011 0.000 1.054 52 R HN 0.351 nan 8.270 nan 0.000 0.507 53 V N -2.509 117.401 119.914 -0.006 0.000 3.232 53 V HA 0.460 4.580 4.120 0.000 0.000 0.303 53 V C -1.242 174.830 176.094 -0.035 0.000 1.311 53 V CA -1.154 61.141 62.300 -0.009 0.000 1.061 53 V CB 2.443 34.232 31.823 -0.057 0.000 1.085 53 V HN 0.627 nan 8.190 nan 0.000 0.447 54 D N 2.750 123.135 120.400 -0.025 0.000 2.373 54 D HA 0.449 5.090 4.640 0.000 0.000 0.227 54 D C -1.506 174.761 176.300 -0.055 0.000 1.091 54 D CA -1.909 52.072 54.000 -0.032 0.000 0.840 54 D CB 2.441 43.233 40.800 -0.014 0.000 1.060 54 D HN 0.481 nan 8.370 nan 0.000 0.502 55 P HA -0.158 nan 4.420 nan 0.000 0.218 55 P C 1.158 178.421 177.300 -0.063 0.000 1.148 55 P CA 1.208 64.257 63.100 -0.086 0.000 0.822 55 P CB -0.016 31.634 31.700 -0.082 0.000 0.784 56 T N -3.449 111.077 114.554 -0.047 0.000 3.113 56 T HA -0.018 4.332 4.350 0.000 0.000 0.263 56 T C 1.412 176.095 174.700 -0.029 0.000 1.143 56 T CA 1.569 63.646 62.100 -0.038 0.000 1.090 56 T CB -1.179 67.670 68.868 -0.031 0.000 0.922 56 T HN 0.279 nan 8.240 nan 0.000 0.521 57 T N -2.634 111.907 114.554 -0.021 0.000 3.058 57 T HA 0.281 4.631 4.350 0.000 0.000 0.278 57 T C 1.542 176.252 174.700 0.017 0.000 0.974 57 T CA 0.296 62.394 62.100 -0.004 0.000 0.893 57 T CB -0.035 68.835 68.868 0.004 0.000 1.138 57 T HN 0.100 nan 8.240 nan 0.000 0.529 58 V N 3.166 123.084 119.914 0.007 0.000 2.568 58 V HA -0.066 4.054 4.120 0.000 0.000 0.253 58 V C 2.206 178.366 176.094 0.110 0.000 1.072 58 V CA 2.043 64.375 62.300 0.053 0.000 1.084 58 V CB -0.600 31.174 31.823 -0.081 0.000 0.676 58 V HN 0.718 nan 8.190 nan 0.000 0.469 59 R N -0.675 119.852 120.500 0.045 0.000 2.515 59 R HA 0.200 4.540 4.340 0.000 0.000 0.294 59 R C 0.953 177.265 176.300 0.020 0.000 1.021 59 R CA 0.238 56.363 56.100 0.042 0.000 1.081 59 R CB 0.050 30.337 30.300 -0.020 0.000 1.263 59 R HN 0.598 nan 8.270 nan 0.000 0.557 60 Q N -0.034 119.782 119.800 0.026 0.000 2.215 60 Q HA 0.203 4.543 4.340 0.000 0.000 0.257 60 Q C -0.494 175.514 176.000 0.013 0.000 0.792 60 Q CA -0.030 55.778 55.803 0.009 0.000 0.958 60 Q CB 1.464 30.201 28.738 -0.002 0.000 1.158 60 Q HN 0.321 nan 8.270 nan 0.000 0.490 61 E N -0.243 119.975 120.200 0.030 0.000 2.307 61 E HA 0.495 4.846 4.350 0.000 0.000 0.280 61 E C -0.875 175.753 176.600 0.047 0.000 0.900 61 E CA -0.179 56.234 56.400 0.022 0.000 0.790 61 E CB 1.509 31.218 29.700 0.015 0.000 1.261 61 E HN 0.243 nan 8.360 nan 0.000 0.405 62 G N 3.722 112.527 108.800 0.009 0.000 2.343 62 G HA2 -0.111 3.850 3.960 0.000 0.000 0.465 62 G HA3 -0.111 3.850 3.960 0.000 0.000 0.465 62 G C -2.398 172.416 174.900 -0.144 0.000 1.282 62 G CA -0.492 44.602 45.100 -0.009 0.000 0.996 62 G HN 0.444 nan 8.290 nan 0.000 0.521 63 P HA 0.021 nan 4.420 nan 0.000 0.221 63 P C 1.153 177.954 177.300 -0.831 0.000 1.145 63 P CA 1.381 63.887 63.100 -0.990 0.000 0.795 63 P CB 0.101 30.609 31.700 -1.986 0.000 0.775 64 W N -1.428 119.799 121.300 -0.120 0.000 2.996 64 W HA 0.361 5.021 4.660 0.000 0.000 0.270 64 W C 2.050 178.558 176.519 -0.018 0.000 1.280 64 W CA 0.326 57.665 57.345 -0.009 0.000 1.549 64 W CB -0.677 28.809 29.460 0.043 0.000 1.079 64 W HN -0.045 nan 8.180 nan 0.000 0.629 65 A N 0.755 123.646 122.820 0.118 0.000 1.865 65 A HA -0.211 4.109 4.320 0.000 0.000 0.217 65 A C 0.616 178.214 177.584 0.024 0.000 1.191 65 A CA 1.812 53.885 52.037 0.059 0.000 0.623 65 A CB -0.855 18.158 19.000 0.022 0.000 0.826 65 A HN 0.089 nan 8.150 nan 0.000 0.444 66 D N -1.534 118.858 120.400 -0.014 0.000 2.412 66 D HA 0.433 5.074 4.640 0.000 0.000 0.224 66 D C -1.958 174.338 176.300 -0.007 0.000 1.093 66 D CA -2.173 51.817 54.000 -0.015 0.000 0.850 66 D CB 1.277 42.056 40.800 -0.035 0.000 1.046 66 D HN -0.041 nan 8.370 nan 0.000 0.507 67 P HA -0.144 nan 4.420 nan 0.000 0.216 67 P C 0.945 178.261 177.300 0.026 0.000 1.150 67 P CA 1.151 64.280 63.100 0.048 0.000 0.843 67 P CB 0.212 31.950 31.700 0.064 0.000 0.787 68 A N -0.725 122.099 122.820 0.008 0.000 2.125 68 A HA -0.180 4.140 4.320 0.000 0.000 0.219 68 A C 1.987 179.561 177.584 -0.017 0.000 1.156 68 A CA 1.343 53.378 52.037 -0.003 0.000 0.671 68 A CB -0.780 18.215 19.000 -0.008 0.000 0.794 68 A HN 0.134 nan 8.150 nan 0.000 0.459 69 Q N -1.161 118.621 119.800 -0.030 0.000 2.319 69 Q HA 0.307 4.647 4.340 0.000 0.000 0.202 69 Q C 1.980 177.952 176.000 -0.047 0.000 0.896 69 Q CA 0.639 56.410 55.803 -0.053 0.000 0.942 69 Q CB -0.025 28.657 28.738 -0.094 0.000 1.083 69 Q HN 0.639 nan 8.270 nan 0.000 0.510 70 A N 0.517 123.331 122.820 -0.009 0.000 1.892 70 A HA -0.089 4.231 4.320 0.000 0.000 0.218 70 A C 1.217 178.845 177.584 0.072 0.000 1.188 70 A CA 1.032 53.095 52.037 0.043 0.000 0.631 70 A CB -0.218 18.825 19.000 0.072 0.000 0.822 70 A HN 0.148 nan 8.150 nan 0.000 0.447 71 V N 0.504 120.426 119.914 0.013 0.000 2.461 71 V HA 0.453 4.573 4.120 0.000 0.000 0.275 71 V C -0.377 175.728 176.094 0.018 0.000 1.047 71 V CA -0.319 61.968 62.300 -0.022 0.000 0.955 71 V CB 1.070 32.835 31.823 -0.097 0.000 0.988 71 V HN 0.195 nan 8.190 nan 0.000 0.471 72 V N 4.283 124.236 119.914 0.066 0.000 2.841 72 V HA 0.416 4.536 4.120 0.000 0.000 0.310 72 V C -0.365 175.859 176.094 0.217 0.000 1.090 72 V CA -0.789 61.579 62.300 0.114 0.000 0.930 72 V CB 1.979 33.882 31.823 0.133 0.000 1.014 72 V HN 0.905 nan 8.190 nan 0.000 0.425 73 Q N 1.611 121.547 119.800 0.227 0.000 2.322 73 Q HA 0.361 4.701 4.340 0.000 0.000 0.256 73 Q C 0.407 176.407 176.000 0.001 0.000 0.960 73 Q CA -0.113 55.808 55.803 0.196 0.000 0.934 73 Q CB 1.338 30.206 28.738 0.216 0.000 1.200 73 Q HN 0.979 nan 8.270 nan 0.000 0.435 74 T N 0.676 115.175 114.554 -0.093 0.000 3.215 74 T HA 0.593 4.943 4.350 0.000 0.000 0.271 74 T C 0.429 175.060 174.700 -0.116 0.000 1.012 74 T CA 0.066 62.120 62.100 -0.078 0.000 0.899 74 T CB 0.559 69.391 68.868 -0.059 0.000 1.089 74 T HN 0.718 nan 8.240 nan 0.000 0.552 75 G N 1.553 110.252 108.800 -0.170 0.000 2.352 75 G HA2 0.354 4.314 3.960 0.000 0.000 0.283 75 G HA3 0.354 4.314 3.960 0.000 0.000 0.283 75 G C -3.243 171.531 174.900 -0.209 0.000 1.308 75 G CA -1.131 43.877 45.100 -0.154 0.000 0.892 75 G HN 0.041 nan 8.290 nan 0.000 0.504 76 P HA 0.288 nan 4.420 nan 0.000 0.268 76 P C 0.307 177.495 177.300 -0.186 0.000 1.282 76 P CA 0.701 63.716 63.100 -0.141 0.000 0.880 76 P CB 0.436 32.083 31.700 -0.088 0.000 0.971 77 N N 1.103 119.655 118.700 -0.245 0.000 2.800 77 N HA -0.242 4.498 4.740 0.000 0.000 0.250 77 N C -0.324 174.964 175.510 -0.370 0.000 1.078 77 N CA 1.152 54.060 53.050 -0.238 0.000 0.804 77 N CB -1.046 37.385 38.487 -0.094 0.000 1.135 77 N HN 0.558 nan 8.380 nan 0.000 0.565 78 Q N -0.447 119.015 119.800 -0.563 0.000 2.301 78 Q HA 0.567 4.907 4.340 0.000 0.000 0.267 78 Q C -1.430 174.102 176.000 -0.780 0.000 1.035 78 Q CA -0.708 54.823 55.803 -0.454 0.000 0.856 78 Q CB 0.915 29.502 28.738 -0.252 0.000 1.337 78 Q HN 0.277 nan 8.270 nan 0.000 0.450 79 Y N 0.076 120.327 120.300 -0.082 0.000 2.399 79 Y HA 0.249 4.799 4.550 0.000 0.000 0.327 79 Y C -0.718 175.073 175.900 -0.182 0.000 1.111 79 Y CA -0.694 57.337 58.100 -0.115 0.000 1.047 79 Y CB 2.436 40.825 38.460 -0.119 0.000 1.259 79 Y HN 0.466 nan 8.280 nan 0.000 0.434 80 T N 3.594 118.126 114.554 -0.037 0.000 2.771 80 T HA 0.506 4.856 4.350 0.000 0.000 0.291 80 T C -0.533 173.998 174.700 -0.282 0.000 0.954 80 T CA -0.481 61.486 62.100 -0.222 0.000 1.045 80 T CB 0.587 69.292 68.868 -0.271 0.000 0.917 80 T HN 0.314 nan 8.240 nan 0.000 0.484 81 V N 5.165 124.835 119.914 -0.407 0.000 2.284 81 V HA 0.251 4.371 4.120 0.000 0.000 0.274 81 V C -0.844 175.103 176.094 -0.246 0.000 1.023 81 V CA -1.008 61.111 62.300 -0.302 0.000 0.808 81 V CB -0.046 31.546 31.823 -0.386 0.000 1.035 81 V HN 0.816 nan 8.190 nan 0.000 0.445 82 Y N 3.543 123.763 120.300 -0.134 0.000 2.587 82 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 82 Y C 0.493 176.470 175.900 0.127 0.000 1.061 82 Y CA 0.042 58.039 58.100 -0.172 0.000 1.370 82 Y CB 0.491 38.460 38.460 -0.817 0.000 1.163 82 Y HN 0.360 nan 8.280 nan 0.000 0.527 83 V N 5.478 125.687 119.914 0.493 0.000 2.630 83 V HA 0.383 4.503 4.120 0.000 0.000 0.305 83 V C -0.608 175.800 176.094 0.524 0.000 1.046 83 V CA -0.984 61.580 62.300 0.441 0.000 0.934 83 V CB 1.958 33.917 31.823 0.226 0.000 1.003 83 V HN 0.461 nan 8.190 nan 0.000 0.451 84 L N 3.952 125.438 121.223 0.438 0.000 2.349 84 L HA 0.855 5.195 4.340 0.000 0.000 0.278 84 L C 0.020 177.019 176.870 0.215 0.000 0.996 84 L CA -0.225 54.791 54.840 0.292 0.000 0.825 84 L CB 1.223 43.498 42.059 0.360 0.000 1.243 84 L HN 0.768 nan 8.230 nan 0.000 0.412 85 A N 5.086 127.920 122.820 0.022 0.000 2.304 85 A HA 0.840 5.160 4.320 0.000 0.000 0.323 85 A C -1.009 176.347 177.584 -0.381 0.000 1.195 85 A CA -0.348 51.460 52.037 -0.381 0.000 0.826 85 A CB 0.330 19.175 19.000 -0.259 0.000 1.184 85 A HN 0.723 nan 8.150 nan 0.000 0.496 86 F N -0.253 119.279 119.950 -0.697 0.000 2.745 86 F HA 0.791 5.319 4.527 0.000 0.000 0.316 86 F C -0.087 175.370 175.800 -0.571 0.000 1.155 86 F CA -1.168 56.571 58.000 -0.436 0.000 0.937 86 F CB 1.252 40.113 39.000 -0.230 0.000 1.361 86 F HN 0.656 nan 8.300 nan 0.000 0.472 87 A N 1.320 124.019 122.820 -0.202 0.000 2.343 87 A HA 0.648 4.968 4.320 0.000 0.000 0.305 87 A C -1.651 175.702 177.584 -0.385 0.000 1.308 87 A CA -0.073 51.388 52.037 -0.960 0.000 0.949 87 A CB -1.068 17.079 19.000 -1.421 0.000 1.148 87 A HN 0.560 nan 8.150 nan 0.000 0.545 88 F N 2.298 122.300 119.950 0.088 0.000 2.824 88 F HA 0.597 5.124 4.527 0.000 0.000 0.375 88 F C 0.709 176.235 175.800 -0.456 0.000 1.190 88 F CA 0.235 58.097 58.000 -0.230 0.000 1.180 88 F CB 1.832 40.778 39.000 -0.090 0.000 1.477 88 F HN 0.896 nan 8.300 nan 0.000 0.542 89 G N 0.571 108.762 108.800 -1.015 0.000 2.340 89 G HA2 0.459 4.419 3.960 0.000 0.000 0.299 89 G HA3 0.459 4.419 3.960 0.000 0.000 0.299 89 G C -2.418 171.646 174.900 -1.393 0.000 1.291 89 G CA -0.684 43.899 45.100 -0.862 0.000 0.841 89 G HN 0.036 nan 8.290 nan 0.000 0.500 90 Y N -0.218 119.822 120.300 -0.434 0.000 2.499 90 Y HA 0.739 5.289 4.550 0.000 0.000 0.347 90 Y C 0.145 176.157 175.900 0.186 0.000 0.987 90 Y CA -0.779 57.248 58.100 -0.121 0.000 1.044 90 Y CB 2.606 41.105 38.460 0.065 0.000 1.245 90 Y HN 0.628 nan 8.280 nan 0.000 0.461 91 Q N 5.195 125.273 119.800 0.464 0.000 2.304 91 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 91 Q C -3.089 173.114 176.000 0.340 0.000 1.035 91 Q CA -2.313 53.729 55.803 0.399 0.000 0.781 91 Q CB 2.997 31.982 28.738 0.411 0.000 1.261 91 Q HN 0.329 nan 8.270 nan 0.000 0.444 92 P HA 0.164 nan 4.420 nan 0.000 0.274 92 P C -1.111 176.315 177.300 0.211 0.000 1.256 92 P CA -0.353 62.868 63.100 0.202 0.000 0.795 92 P CB 0.706 32.486 31.700 0.133 0.000 1.038 93 N N 0.340 119.142 118.700 0.169 0.000 2.571 93 N HA 0.297 5.037 4.740 0.000 0.000 0.286 93 N C -2.438 173.134 175.510 0.103 0.000 1.138 93 N CA -1.382 51.760 53.050 0.152 0.000 0.859 93 N CB 0.567 39.169 38.487 0.191 0.000 1.414 93 N HN 0.255 nan 8.380 nan 0.000 0.529 94 P HA 0.439 nan 4.420 nan 0.000 0.279 94 P C -0.611 176.727 177.300 0.064 0.000 1.282 94 P CA -0.420 62.718 63.100 0.063 0.000 0.788 94 P CB 1.368 33.087 31.700 0.032 0.000 1.139 95 I N 0.385 120.988 120.570 0.056 0.000 2.339 95 I HA 0.229 4.400 4.170 0.000 0.000 0.290 95 I C 0.357 176.459 176.117 -0.024 0.000 0.994 95 I CA -0.467 60.863 61.300 0.050 0.000 1.191 95 I CB 1.097 39.170 38.000 0.123 0.000 1.343 95 I HN 0.262 nan 8.210 nan 0.000 0.458 96 E N 6.602 126.769 120.200 -0.055 0.000 2.129 96 E HA 0.506 4.856 4.350 0.000 0.000 0.268 96 E C -1.053 175.449 176.600 -0.164 0.000 0.900 96 E CA -0.601 55.739 56.400 -0.101 0.000 0.755 96 E CB 2.253 31.907 29.700 -0.077 0.000 1.117 96 E HN 0.439 nan 8.360 nan 0.000 0.410 97 V N 0.403 120.192 119.914 -0.209 0.000 2.925 97 V HA 0.650 4.770 4.120 0.000 0.000 0.311 97 V C -2.676 173.287 176.094 -0.218 0.000 1.104 97 V CA -2.851 59.294 62.300 -0.257 0.000 0.954 97 V CB 1.872 33.535 31.823 -0.266 0.000 1.022 97 V HN 0.453 nan 8.190 nan 0.000 0.427 98 P HA 0.248 nan 4.420 nan 0.000 0.275 98 P C -0.722 176.568 177.300 -0.017 0.000 1.228 98 P CA -0.083 62.961 63.100 -0.094 0.000 0.786 98 P CB 1.233 32.889 31.700 -0.074 0.000 0.927 99 Q N 1.420 121.225 119.800 0.009 0.000 2.500 99 Q HA 0.370 4.710 4.340 0.000 0.000 0.215 99 Q C 1.227 177.271 176.000 0.073 0.000 1.062 99 Q CA 0.283 56.121 55.803 0.057 0.000 0.996 99 Q CB -0.616 28.160 28.738 0.064 0.000 1.239 99 Q HN 0.729 nan 8.270 nan 0.000 0.578 100 G N -0.811 108.034 108.800 0.075 0.000 2.216 100 G HA2 -0.306 3.655 3.960 0.000 0.000 0.269 100 G HA3 -0.306 3.655 3.960 0.000 0.000 0.269 100 G C 0.233 175.156 174.900 0.039 0.000 0.981 100 G CA 0.529 45.652 45.100 0.038 0.000 0.658 100 G HN 1.187 nan 8.290 nan 0.000 0.539 101 A N -0.299 122.576 122.820 0.091 0.000 2.312 101 A HA 0.700 5.021 4.320 0.000 0.000 0.328 101 A C 0.307 177.950 177.584 0.098 0.000 1.158 101 A CA 0.106 52.209 52.037 0.110 0.000 0.821 101 A CB 0.753 19.916 19.000 0.272 0.000 1.170 101 A HN 0.527 nan 8.150 nan 0.000 0.490 102 E N 2.428 122.645 120.200 0.029 0.000 2.166 102 E HA 0.288 4.638 4.350 0.000 0.000 0.279 102 E C -1.006 175.633 176.600 0.064 0.000 1.095 102 E CA -0.060 56.354 56.400 0.023 0.000 0.888 102 E CB 0.109 29.789 29.700 -0.032 0.000 1.041 102 E HN 0.514 nan 8.360 nan 0.000 0.414 103 I N 5.324 125.979 120.570 0.141 0.000 2.297 103 I HA 0.123 4.293 4.170 0.000 0.000 0.291 103 I C -0.373 175.759 176.117 0.024 0.000 1.033 103 I CA -0.860 60.460 61.300 0.033 0.000 1.253 103 I CB 1.479 39.485 38.000 0.009 0.000 1.396 103 I HN 0.282 nan 8.210 nan 0.000 0.476 104 V N 7.637 127.502 119.914 -0.083 0.000 2.322 104 V HA 0.191 4.311 4.120 0.000 0.000 0.258 104 V C -0.038 175.993 176.094 -0.105 0.000 1.074 104 V CA -0.288 62.003 62.300 -0.016 0.000 0.909 104 V CB -0.495 31.296 31.823 -0.054 0.000 1.090 104 V HN 0.352 nan 8.190 nan 0.000 0.486 105 F N 3.693 123.651 119.950 0.013 0.000 2.456 105 F HA 0.399 4.926 4.527 0.000 0.000 0.358 105 F C 0.883 176.636 175.800 -0.078 0.000 1.095 105 F CA -0.267 57.711 58.000 -0.037 0.000 1.216 105 F CB 0.661 39.659 39.000 -0.003 0.000 1.125 105 F HN 0.253 nan 8.300 nan 0.000 0.549 106 K N 5.511 125.933 120.400 0.036 0.000 2.521 106 K HA 0.526 4.846 4.320 0.000 0.000 0.248 106 K C -0.976 175.821 176.600 0.328 0.000 0.978 106 K CA -0.289 56.064 56.287 0.111 0.000 0.947 106 K CB 1.323 33.773 32.500 -0.082 0.000 1.165 106 K HN 0.531 nan 8.250 nan 0.000 0.445 107 I N 0.832 121.513 120.570 0.185 0.000 2.562 107 I HA 0.452 4.622 4.170 0.000 0.000 0.301 107 I C 0.243 176.331 176.117 -0.049 0.000 1.003 107 I CA -0.727 60.622 61.300 0.081 0.000 1.127 107 I CB 2.163 40.051 38.000 -0.187 0.000 1.304 107 I HN 0.405 nan 8.210 nan 0.000 0.446 108 T N 2.257 116.684 114.554 -0.210 0.000 2.769 108 T HA 0.437 4.787 4.350 0.000 0.000 0.306 108 T C -1.622 172.929 174.700 -0.247 0.000 1.400 108 T CA -0.451 61.444 62.100 -0.341 0.000 1.007 108 T CB 1.907 70.351 68.868 -0.707 0.000 1.392 108 T HN 0.630 nan 8.240 nan 0.000 0.500 109 S N 1.260 116.855 115.700 -0.175 0.000 2.526 109 S HA 0.694 5.164 4.470 0.000 0.000 0.293 109 S C -2.110 172.437 174.600 -0.088 0.000 1.092 109 S CA -1.648 56.517 58.200 -0.058 0.000 0.980 109 S CB 2.051 65.282 63.200 0.050 0.000 1.048 109 S HN 0.585 nan 8.310 nan 0.000 0.483 110 P HA 0.184 nan 4.420 nan 0.000 0.257 110 P C -0.336 176.935 177.300 -0.048 0.000 1.241 110 P CA 0.409 63.475 63.100 -0.057 0.000 0.816 110 P CB 0.273 31.945 31.700 -0.048 0.000 1.150 111 D N 0.057 120.438 120.400 -0.032 0.000 3.041 111 D HA 0.093 4.733 4.640 0.000 0.000 0.201 111 D C 0.873 177.105 176.300 -0.113 0.000 1.432 111 D CA 0.056 54.017 54.000 -0.065 0.000 1.469 111 D CB -0.554 40.210 40.800 -0.061 0.000 1.051 111 D HN -0.041 nan 8.370 nan 0.000 0.203 112 V N -1.230 118.570 119.914 -0.191 0.000 3.369 112 V HA 0.562 4.682 4.120 0.000 0.000 0.301 112 V C 0.369 176.213 176.094 -0.417 0.000 1.184 112 V CA -1.302 60.829 62.300 -0.282 0.000 1.013 112 V CB 0.883 32.514 31.823 -0.320 0.000 1.230 112 V HN 0.303 nan 8.190 nan 0.000 0.464 113 I N 1.847 122.191 120.570 -0.376 0.000 2.575 113 I HA 0.384 4.554 4.170 0.000 0.000 0.285 113 I C 0.023 175.835 176.117 -0.508 0.000 1.085 113 I CA 0.067 61.178 61.300 -0.316 0.000 1.403 113 I CB 0.195 38.096 38.000 -0.164 0.000 1.409 113 I HN 0.665 nan 8.210 nan 0.000 0.557 114 H N 3.150 122.202 119.070 -0.030 0.000 2.894 114 H HA 0.510 5.066 4.556 0.000 0.000 0.368 114 H C -0.117 175.262 175.328 0.086 0.000 1.181 114 H CA -0.695 55.357 56.048 0.007 0.000 1.146 114 H CB 2.056 31.786 29.762 -0.053 0.000 1.839 114 H HN 0.696 nan 8.280 nan 0.000 0.557 115 G N -0.009 108.972 108.800 0.300 0.000 2.434 115 G HA2 0.433 4.393 3.960 0.000 0.000 0.330 115 G HA3 0.433 4.393 3.960 0.000 0.000 0.330 115 G C -1.574 173.573 174.900 0.412 0.000 1.155 115 G CA -0.350 44.909 45.100 0.266 0.000 0.917 115 G HN 0.362 nan 8.290 nan 0.000 0.493 116 F N 1.292 121.344 119.950 0.171 0.000 2.686 116 F HA 0.365 4.892 4.527 0.000 0.000 0.365 116 F C -0.309 175.549 175.800 0.097 0.000 1.196 116 F CA -0.833 57.261 58.000 0.155 0.000 1.198 116 F CB 0.738 39.805 39.000 0.111 0.000 1.454 116 F HN 0.543 nan 8.300 nan 0.000 0.539 117 H N 4.507 123.434 119.070 -0.240 0.000 2.623 117 H HA 0.498 5.054 4.556 0.000 0.000 0.299 117 H C -1.006 174.104 175.328 -0.363 0.000 1.052 117 H CA -0.727 55.181 56.048 -0.235 0.000 1.231 117 H CB 1.263 30.973 29.762 -0.086 0.000 1.389 117 H HN 0.235 nan 8.280 nan 0.000 0.469 118 V N 5.880 125.554 119.914 -0.400 0.000 2.356 118 V HA -0.024 4.096 4.120 0.000 0.000 0.258 118 V C 0.607 176.489 176.094 -0.353 0.000 1.065 118 V CA -0.255 61.807 62.300 -0.397 0.000 0.935 118 V CB 0.466 32.084 31.823 -0.341 0.000 1.061 118 V HN 0.812 nan 8.190 nan 0.000 0.484 119 E N 3.512 123.501 120.200 -0.352 0.000 2.608 119 E HA 0.228 4.578 4.350 0.000 0.000 0.259 119 E C 1.383 177.874 176.600 -0.182 0.000 0.951 119 E CA 1.218 57.422 56.400 -0.327 0.000 0.945 119 E CB 0.247 29.802 29.700 -0.242 0.000 0.916 119 E HN 0.979 nan 8.360 nan 0.000 0.477 120 G N 2.778 111.476 108.800 -0.170 0.000 2.217 120 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 120 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 120 G C 0.412 175.303 174.900 -0.015 0.000 0.990 120 G CA 0.514 45.564 45.100 -0.084 0.000 0.627 120 G HN 0.794 nan 8.290 nan 0.000 0.522 121 T N -2.919 111.582 114.554 -0.088 0.000 2.870 121 T HA 0.600 4.950 4.350 0.000 0.000 0.277 121 T C 0.705 175.323 174.700 -0.137 0.000 1.000 121 T CA 0.133 62.120 62.100 -0.189 0.000 0.982 121 T CB 1.445 69.921 68.868 -0.655 0.000 1.249 121 T HN 0.062 nan 8.240 nan 0.000 0.589 122 N N -0.815 117.792 118.700 -0.155 0.000 2.280 122 N HA 0.215 4.955 4.740 0.000 0.000 0.192 122 N C -0.610 174.858 175.510 -0.070 0.000 1.109 122 N CA -0.244 52.787 53.050 -0.032 0.000 0.855 122 N CB -0.084 38.433 38.487 0.050 0.000 0.974 122 N HN 0.417 nan 8.380 nan 0.000 0.482 123 I N 1.673 122.109 120.570 -0.224 0.000 2.494 123 I HA 0.028 4.198 4.170 0.000 0.000 0.289 123 I C 0.103 176.234 176.117 0.023 0.000 1.106 123 I CA 0.308 61.506 61.300 -0.170 0.000 1.369 123 I CB -0.035 37.744 38.000 -0.369 0.000 1.410 123 I HN 0.047 nan 8.210 nan 0.000 0.523 124 N N 6.074 124.792 118.700 0.029 0.000 2.793 124 N HA 0.264 5.004 4.740 0.000 0.000 0.251 124 N C -1.938 173.577 175.510 0.009 0.000 1.308 124 N CA -0.138 52.900 53.050 -0.019 0.000 0.781 124 N CB 1.521 39.856 38.487 -0.253 0.000 1.439 124 N HN 0.327 nan 8.380 nan 0.000 0.562 125 V N 1.833 121.808 119.914 0.102 0.000 2.789 125 V HA 0.526 4.646 4.120 0.000 0.000 0.311 125 V C -0.578 175.587 176.094 0.118 0.000 1.073 125 V CA -0.563 61.792 62.300 0.093 0.000 0.921 125 V CB 2.053 33.934 31.823 0.097 0.000 1.009 125 V HN 0.368 nan 8.190 nan 0.000 0.426 126 E N 3.612 123.853 120.200 0.069 0.000 2.338 126 E HA 0.316 4.666 4.350 0.000 0.000 0.272 126 E C -0.921 175.717 176.600 0.062 0.000 1.029 126 E CA -0.091 56.347 56.400 0.063 0.000 0.872 126 E CB 1.810 31.526 29.700 0.025 0.000 1.015 126 E HN 0.488 nan 8.360 nan 0.000 0.417 127 V N 4.770 124.728 119.914 0.073 0.000 2.334 127 V HA 0.179 4.299 4.120 0.000 0.000 0.281 127 V C -0.360 175.732 176.094 -0.003 0.000 1.016 127 V CA -0.740 61.588 62.300 0.046 0.000 0.832 127 V CB 0.838 32.721 31.823 0.100 0.000 0.999 127 V HN 0.395 nan 8.190 nan 0.000 0.439 128 L N 8.032 129.237 121.223 -0.029 0.000 2.295 128 L HA 0.566 4.907 4.340 0.000 0.000 0.285 128 L C -2.369 174.457 176.870 -0.074 0.000 1.035 128 L CA -1.960 52.849 54.840 -0.053 0.000 0.806 128 L CB 1.338 43.372 42.059 -0.041 0.000 1.214 128 L HN 0.370 nan 8.230 nan 0.000 0.426 129 P HA 0.258 nan 4.420 nan 0.000 0.267 129 P C 0.727 177.976 177.300 -0.086 0.000 1.205 129 P CA 0.556 63.599 63.100 -0.094 0.000 0.765 129 P CB 0.802 32.448 31.700 -0.090 0.000 0.828 130 G N 1.337 110.076 108.800 -0.102 0.000 2.195 130 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 130 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 130 G C 0.098 174.956 174.900 -0.069 0.000 0.984 130 G CA 0.191 45.245 45.100 -0.078 0.000 0.633 130 G HN 0.626 nan 8.290 nan 0.000 0.525 131 E N -0.296 119.855 120.200 -0.081 0.000 2.343 131 E HA 0.689 5.039 4.350 0.000 0.000 0.270 131 E C -0.542 176.014 176.600 -0.073 0.000 0.895 131 E CA -0.695 55.673 56.400 -0.054 0.000 0.767 131 E CB 2.202 31.883 29.700 -0.031 0.000 1.248 131 E HN 0.469 nan 8.360 nan 0.000 0.440 132 V N 2.569 122.472 119.914 -0.018 0.000 2.417 132 V HA 0.466 4.586 4.120 0.000 0.000 0.291 132 V C -0.450 175.671 176.094 0.045 0.000 1.024 132 V CA -0.779 61.532 62.300 0.018 0.000 0.861 132 V CB 1.681 33.595 31.823 0.151 0.000 0.985 132 V HN 0.684 nan 8.190 nan 0.000 0.436 133 S N 3.073 118.795 115.700 0.037 0.000 2.422 133 S HA 0.431 4.902 4.470 0.000 0.000 0.298 133 S C 0.180 174.820 174.600 0.067 0.000 1.118 133 S CA -0.348 57.876 58.200 0.040 0.000 1.083 133 S CB 0.858 64.069 63.200 0.019 0.000 0.971 133 S HN 0.804 nan 8.310 nan 0.000 0.478 134 T N 3.771 118.369 114.554 0.073 0.000 2.821 134 T HA 0.480 4.830 4.350 0.000 0.000 0.307 134 T C -0.332 174.426 174.700 0.097 0.000 1.034 134 T CA -0.400 61.752 62.100 0.087 0.000 0.953 134 T CB 0.597 69.509 68.868 0.073 0.000 0.968 134 T HN 0.302 nan 8.240 nan 0.000 0.462 135 V N 4.359 124.360 119.914 0.144 0.000 2.769 135 V HA 0.589 4.709 4.120 0.000 0.000 0.312 135 V C -0.074 176.182 176.094 0.271 0.000 1.061 135 V CA -1.154 61.244 62.300 0.164 0.000 0.931 135 V CB 2.282 34.178 31.823 0.122 0.000 1.010 135 V HN 0.714 nan 8.190 nan 0.000 0.433 136 R N 2.457 123.099 120.500 0.237 0.000 2.637 136 R HA 0.735 5.075 4.340 0.000 0.000 0.291 136 R C -1.767 174.743 176.300 0.349 0.000 0.963 136 R CA -0.750 55.514 56.100 0.273 0.000 0.901 136 R CB 2.208 32.596 30.300 0.146 0.000 1.160 136 R HN 0.735 nan 8.270 nan 0.000 0.457 137 Y N -0.065 120.362 120.300 0.212 0.000 2.465 137 Y HA 0.169 4.719 4.550 0.000 0.000 0.323 137 Y C -1.421 174.546 175.900 0.111 0.000 1.191 137 Y CA -0.473 57.682 58.100 0.092 0.000 1.082 137 Y CB 2.362 40.807 38.460 -0.024 0.000 1.334 137 Y HN 0.520 nan 8.280 nan 0.000 0.449 138 T N 6.795 121.044 114.554 -0.509 0.000 2.821 138 T HA 0.383 4.733 4.350 0.000 0.000 0.307 138 T C -0.969 173.499 174.700 -0.386 0.000 1.034 138 T CA -0.334 61.614 62.100 -0.254 0.000 0.953 138 T CB -0.364 68.351 68.868 -0.254 0.000 0.968 138 T HN 0.308 nan 8.240 nan 0.000 0.462 139 F N 2.768 122.680 119.950 -0.064 0.000 2.502 139 F HA 0.244 4.771 4.527 0.000 0.000 0.371 139 F C 1.608 177.396 175.800 -0.019 0.000 1.083 139 F CA -0.602 57.410 58.000 0.020 0.000 1.174 139 F CB 0.531 39.481 39.000 -0.084 0.000 1.096 139 F HN 0.398 nan 8.300 nan 0.000 0.545 140 K N 3.870 124.340 120.400 0.118 0.000 2.437 140 K HA 0.183 4.503 4.320 0.000 0.000 0.198 140 K C -0.169 176.514 176.600 0.138 0.000 1.024 140 K CA 0.095 56.431 56.287 0.082 0.000 1.148 140 K CB 0.246 32.751 32.500 0.008 0.000 0.860 140 K HN 0.569 nan 8.250 nan 0.000 0.515 141 R N 0.615 121.258 120.500 0.238 0.000 2.548 141 R HA 0.312 4.652 4.340 0.000 0.000 0.280 141 R C -3.092 173.388 176.300 0.300 0.000 1.061 141 R CA -2.104 54.136 56.100 0.234 0.000 0.915 141 R CB 1.066 31.506 30.300 0.232 0.000 1.210 141 R HN -0.160 nan 8.270 nan 0.000 0.442 142 P HA 0.330 nan 4.420 nan 0.000 0.273 142 P C 0.051 177.484 177.300 0.222 0.000 1.250 142 P CA 0.198 63.401 63.100 0.171 0.000 0.793 142 P CB 0.768 32.522 31.700 0.089 0.000 1.011 143 G N -0.292 108.622 108.800 0.191 0.000 2.334 143 G HA2 -0.011 3.949 3.960 0.000 0.000 0.315 143 G HA3 -0.011 3.949 3.960 0.000 0.000 0.315 143 G C -1.679 173.335 174.900 0.190 0.000 1.284 143 G CA -0.791 44.395 45.100 0.142 0.000 0.985 143 G HN 0.443 nan 8.290 nan 0.000 0.504 144 E N 0.079 120.318 120.200 0.066 0.000 2.109 144 E HA 0.475 4.826 4.350 0.000 0.000 0.278 144 E C -1.370 175.243 176.600 0.022 0.000 0.954 144 E CA -0.375 56.066 56.400 0.070 0.000 0.779 144 E CB 1.308 31.000 29.700 -0.013 0.000 1.093 144 E HN 0.353 nan 8.360 nan 0.000 0.401 145 Y N 2.008 122.281 120.300 -0.044 0.000 2.417 145 Y HA 0.214 4.764 4.550 0.000 0.000 0.336 145 Y C 0.541 176.381 175.900 -0.100 0.000 0.961 145 Y CA -0.872 57.209 58.100 -0.031 0.000 1.215 145 Y CB 0.772 39.285 38.460 0.088 0.000 1.120 145 Y HN 0.364 nan 8.280 nan 0.000 0.499 146 R N 3.622 124.097 120.500 -0.042 0.000 2.491 146 R HA 0.392 4.732 4.340 0.000 0.000 0.283 146 R C -0.905 175.298 176.300 -0.160 0.000 1.072 146 R CA -0.097 55.941 56.100 -0.103 0.000 1.048 146 R CB 0.343 30.552 30.300 -0.152 0.000 0.983 146 R HN 0.707 nan 8.270 nan 0.000 0.450 147 I N 5.985 126.421 120.570 -0.222 0.000 2.359 147 I HA 0.285 4.455 4.170 0.000 0.000 0.294 147 I C -0.046 175.951 176.117 -0.201 0.000 0.987 147 I CA -0.555 60.474 61.300 -0.452 0.000 1.225 147 I CB 1.448 38.917 38.000 -0.886 0.000 1.366 147 I HN 0.506 nan 8.210 nan 0.000 0.466 148 I N 5.630 126.120 120.570 -0.133 0.000 2.465 148 I HA 0.244 4.414 4.170 0.000 0.000 0.291 148 I C -0.363 175.827 176.117 0.122 0.000 1.014 148 I CA -0.627 60.726 61.300 0.089 0.000 1.093 148 I CB 2.202 40.282 38.000 0.132 0.000 1.267 148 I HN 0.590 nan 8.210 nan 0.000 0.431 149 C N 6.391 125.772 119.300 0.135 0.000 2.281 149 C HA 0.309 4.769 4.460 0.000 0.000 0.336 149 C C 0.912 176.020 174.990 0.196 0.000 1.217 149 C CA -0.599 58.560 59.018 0.235 0.000 1.730 149 C CB -1.217 26.641 27.740 0.198 0.000 2.338 149 C HN 0.870 nan 8.230 nan 0.000 0.521 150 N N 3.157 122.000 118.700 0.239 0.000 2.320 150 N HA 0.180 4.920 4.740 0.000 0.000 0.237 150 N C -0.477 175.181 175.510 0.246 0.000 1.129 150 N CA 0.017 53.213 53.050 0.244 0.000 0.854 150 N CB 0.057 38.635 38.487 0.153 0.000 1.083 150 N HN 0.752 nan 8.380 nan 0.000 0.504 151 Q N 0.603 120.571 119.800 0.280 0.000 2.337 151 Q HA 0.219 4.559 4.340 0.000 0.000 0.264 151 Q C -1.567 174.384 176.000 -0.082 0.000 1.007 151 Q CA -0.894 54.968 55.803 0.099 0.000 0.727 151 Q CB 0.326 29.100 28.738 0.060 0.000 1.256 151 Q HN 0.279 nan 8.270 nan 0.000 0.467 152 Y N 3.620 123.643 120.300 -0.462 0.000 2.996 152 Y HA -0.130 4.420 4.550 0.000 0.000 0.347 152 Y C 0.588 176.310 175.900 -0.296 0.000 1.276 152 Y CA 1.082 58.746 58.100 -0.725 0.000 1.601 152 Y CB 0.327 38.542 38.460 -0.407 0.000 1.193 152 Y HN 0.790 nan 8.280 nan 0.000 0.582 153 C N 3.999 122.829 119.300 -0.784 0.000 3.626 153 C HA 0.852 5.312 4.460 0.000 0.000 0.276 153 C C 0.554 175.334 174.990 -0.349 0.000 1.694 153 C CA -0.061 58.649 59.018 -0.513 0.000 1.785 153 C CB -0.765 26.900 27.740 -0.124 0.000 3.152 153 C HN 1.534 nan 8.230 nan 0.000 0.571 154 G N 0.704 109.050 108.800 -0.755 0.000 2.355 154 G HA2 0.075 4.035 3.960 0.000 0.000 0.619 154 G HA3 0.075 4.035 3.960 0.000 0.000 0.619 154 G C -0.120 174.794 174.900 0.023 0.000 1.337 154 G CA -0.372 44.660 45.100 -0.112 0.000 0.993 154 G HN 0.359 nan 8.290 nan 0.000 0.599 155 L N 0.453 121.714 121.223 0.062 0.000 2.270 155 L HA 0.000 4.340 4.340 0.000 0.000 0.217 155 L C 2.516 179.163 176.870 -0.372 0.000 1.107 155 L CA 1.813 56.619 54.840 -0.057 0.000 0.772 155 L CB -0.269 41.788 42.059 -0.003 0.000 0.902 155 L HN 0.785 nan 8.230 nan 0.000 0.439 156 G N -2.528 105.586 108.800 -1.144 0.000 3.523 156 G HA2 -0.051 3.909 3.960 0.000 0.000 0.270 156 G HA3 -0.051 3.909 3.960 0.000 0.000 0.270 156 G C 0.914 175.176 174.900 -1.065 0.000 1.134 156 G CA -0.241 43.976 45.100 -1.471 0.000 0.825 156 G HN 0.315 nan 8.290 nan 0.000 0.534 157 H N 1.410 120.120 119.070 -0.600 0.000 2.299 157 H HA -0.153 4.404 4.556 0.000 0.000 0.302 157 H C 2.630 177.826 175.328 -0.220 0.000 1.078 157 H CA 2.105 58.022 56.048 -0.218 0.000 1.323 157 H CB 0.211 29.968 29.762 -0.009 0.000 1.381 157 H HN 0.363 nan 8.280 nan 0.000 0.498 158 Q N 0.450 120.052 119.800 -0.330 0.000 2.364 158 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 158 Q C 0.706 176.465 176.000 -0.402 0.000 0.977 158 Q CA 1.762 57.347 55.803 -0.364 0.000 0.885 158 Q CB -0.690 27.981 28.738 -0.112 0.000 0.941 158 Q HN 0.714 nan 8.270 nan 0.000 0.464 159 N N -0.445 118.029 118.700 -0.375 0.000 2.275 159 N HA 0.179 4.919 4.740 0.000 0.000 0.236 159 N C -0.515 174.759 175.510 -0.393 0.000 1.154 159 N CA -0.228 52.663 53.050 -0.265 0.000 0.866 159 N CB 0.261 38.707 38.487 -0.067 0.000 1.093 159 N HN 0.160 nan 8.380 nan 0.000 0.515 160 M N 1.883 121.094 119.600 -0.647 0.000 2.206 160 M HA 0.329 4.809 4.480 0.000 0.000 0.353 160 M C -1.726 174.302 176.300 -0.454 0.000 1.242 160 M CA -0.187 54.886 55.300 -0.379 0.000 1.179 160 M CB -0.095 32.396 32.600 -0.182 0.000 1.374 160 M HN -0.086 nan 8.290 nan 0.000 0.427 161 F N 1.862 121.885 119.950 0.121 0.000 2.593 161 F HA 0.899 5.426 4.527 0.000 0.000 0.320 161 F C 0.605 176.489 175.800 0.140 0.000 1.060 161 F CA -0.790 57.275 58.000 0.108 0.000 0.940 161 F CB 1.988 40.990 39.000 0.004 0.000 1.268 161 F HN 0.527 nan 8.300 nan 0.000 0.475 162 G N -0.389 108.486 108.800 0.125 0.000 3.105 162 G HA2 0.747 4.708 3.960 0.000 0.000 0.277 162 G HA3 0.747 4.708 3.960 0.000 0.000 0.277 162 G C -1.668 173.197 174.900 -0.059 0.000 1.375 162 G CA -0.843 44.240 45.100 -0.028 0.000 0.962 162 G HN 0.549 nan 8.290 nan 0.000 0.541 163 T N -0.063 114.463 114.554 -0.047 0.000 3.012 163 T HA 0.459 4.809 4.350 0.000 0.000 0.330 163 T C -1.018 173.680 174.700 -0.005 0.000 1.321 163 T CA -0.233 61.851 62.100 -0.026 0.000 1.067 163 T CB 1.556 70.426 68.868 0.003 0.000 1.235 163 T HN 0.420 nan 8.240 nan 0.000 0.479 164 I N 2.614 123.184 120.570 -0.000 0.000 2.437 164 I HA 0.325 4.495 4.170 0.000 0.000 0.279 164 I C -0.450 175.632 176.117 -0.058 0.000 1.028 164 I CA -0.923 60.356 61.300 -0.034 0.000 1.142 164 I CB 1.505 39.461 38.000 -0.074 0.000 1.266 164 I HN 0.337 nan 8.210 nan 0.000 0.461 165 V N 6.896 126.775 119.914 -0.058 0.000 2.408 165 V HA 0.118 4.238 4.120 0.000 0.000 0.267 165 V C 0.258 176.276 176.094 -0.127 0.000 1.047 165 V CA -0.477 61.797 62.300 -0.042 0.000 0.937 165 V CB 1.687 33.494 31.823 -0.026 0.000 0.999 165 V HN 0.459 nan 8.190 nan 0.000 0.472 166 V N 7.240 127.076 119.914 -0.130 0.000 2.334 166 V HA 0.369 4.489 4.120 0.000 0.000 0.267 166 V C 0.486 176.539 176.094 -0.069 0.000 1.040 166 V CA -0.823 61.356 62.300 -0.203 0.000 0.866 166 V CB 0.775 32.419 31.823 -0.298 0.000 1.019 166 V HN 0.791 nan 8.190 nan 0.000 0.468 167 K N 6.169 126.521 120.400 -0.081 0.000 2.489 167 K HA 0.097 4.417 4.320 0.000 0.000 0.278 167 K C 0.498 177.088 176.600 -0.017 0.000 1.000 167 K CA 0.368 56.628 56.287 -0.046 0.000 1.012 167 K CB 0.581 33.043 32.500 -0.064 0.000 0.903 167 K HN 0.940 nan 8.250 nan 0.000 0.485 168 E N 0.000 120.199 120.200 -0.002 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.407 56.400 0.012 0.000 0.976 168 E CB 0.000 29.712 29.700 0.020 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440