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 1ext_1_B DATA FIRST_RESID 11 DATA SEQUENCE MDSVcPQGKY IHPQNNSIcc TKcHKGTYLY NDcPGPGQDT DcREcESGSF DATA SEQUENCE TASENHLRHc LScSKcRKEM GQVEISScTV DRDTVcGcRK NQYRHYWSEN DATA SEQUENCE LFQcFNcSLc LNGTVHLScQ EKQNTVcTcH AGFFLRENEc VScSNcKKSL DATA SEQUENCE EcTKLcLP 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.305 176.300 0.008 0.000 1.140 11 M CA 0.000 55.306 55.300 0.011 0.000 0.988 11 M CB 0.000 32.608 32.600 0.014 0.000 1.302 12 D N 0.420 120.824 120.400 0.007 0.000 2.482 12 D HA 0.228 4.871 4.640 0.005 0.000 0.251 12 D C -0.347 175.954 176.300 0.002 0.000 1.073 12 D CA 0.504 54.507 54.000 0.004 0.000 0.892 12 D CB 0.852 41.653 40.800 0.002 0.000 1.202 12 D HN 0.433 nan 8.370 nan 0.000 0.496 13 S N 1.234 116.936 115.700 0.003 0.000 2.410 13 S HA 0.506 4.979 4.470 0.005 0.000 0.304 13 S C 0.199 174.801 174.600 0.003 0.000 1.095 13 S CA -0.619 57.581 58.200 0.000 0.000 1.089 13 S CB 1.264 64.464 63.200 -0.001 0.000 0.968 13 S HN 0.128 nan 8.310 nan 0.000 0.480 14 V N 0.305 120.218 119.914 -0.002 0.000 3.164 14 V HA 0.840 4.962 4.120 0.005 0.000 0.313 14 V C -0.317 175.770 176.094 -0.011 0.000 1.188 14 V CA -0.853 61.447 62.300 -0.000 0.000 1.058 14 V CB 1.357 33.183 31.823 0.006 0.000 1.110 14 V HN 0.753 nan 8.190 nan 0.000 0.453 15 c N 0.372 118.966 118.600 -0.010 0.000 2.913 15 c HA 0.820 5.393 4.570 0.005 0.000 0.322 15 c C -2.319 171.764 174.090 -0.012 0.000 1.292 15 c CA -0.645 55.670 56.329 -0.023 0.000 1.649 15 c CB 1.140 43.623 42.510 -0.044 0.000 2.139 15 c HN 0.952 nan 8.230 nan 0.000 0.475 16 P HA 0.292 nan 4.420 nan 0.000 0.272 16 P C -0.931 176.373 177.300 0.006 0.000 1.240 16 P CA -0.224 62.873 63.100 -0.005 0.000 0.791 16 P CB 0.355 32.049 31.700 -0.010 0.000 0.978 17 Q N 0.219 120.028 119.800 0.015 0.000 2.337 17 Q HA 0.394 4.737 4.340 0.005 0.000 0.270 17 Q C 1.223 177.243 176.000 0.033 0.000 1.002 17 Q CA 1.781 57.601 55.803 0.027 0.000 0.888 17 Q CB -0.139 28.615 28.738 0.027 0.000 1.222 17 Q HN 0.738 nan 8.270 nan 0.000 0.400 18 G N 2.415 111.244 108.800 0.049 0.000 2.213 18 G HA2 -0.212 3.751 3.960 0.005 0.000 0.226 18 G HA3 -0.212 3.751 3.960 0.005 0.000 0.226 18 G C -0.182 174.751 174.900 0.056 0.000 0.992 18 G CA 0.045 45.181 45.100 0.061 0.000 0.632 18 G HN 0.475 nan 8.290 nan 0.000 0.511 19 K N -0.303 120.114 120.400 0.028 0.000 2.340 19 K HA 0.661 4.983 4.320 0.005 0.000 0.244 19 K C -0.658 175.937 176.600 -0.008 0.000 0.973 19 K CA -0.941 55.330 56.287 -0.026 0.000 0.828 19 K CB 2.000 34.445 32.500 -0.092 0.000 1.226 19 K HN 0.403 nan 8.250 nan 0.000 0.437 20 Y N -1.471 118.740 120.300 -0.148 0.000 2.562 20 Y HA 0.572 5.125 4.550 0.004 0.000 0.343 20 Y C -0.367 175.429 175.900 -0.172 0.000 1.025 20 Y CA -1.368 56.599 58.100 -0.222 0.000 1.082 20 Y CB 0.589 38.694 38.460 -0.591 0.000 1.264 20 Y HN 0.370 nan 8.280 nan 0.000 0.478 21 I N 4.345 124.898 120.570 -0.029 0.000 2.517 21 I HA -0.004 4.169 4.170 0.005 0.000 0.285 21 I C 0.576 176.721 176.117 0.047 0.000 1.106 21 I CA -0.113 61.175 61.300 -0.021 0.000 1.402 21 I CB 0.047 38.077 38.000 0.050 0.000 1.399 21 I HN 0.679 nan 8.210 nan 0.000 0.535 22 H N 10.099 129.097 119.070 -0.120 0.000 3.034 22 H HA 0.034 4.592 4.556 0.004 0.000 0.324 22 H C -1.577 173.787 175.328 0.060 0.000 1.015 22 H CA -1.379 54.652 56.048 -0.028 0.000 1.429 22 H CB 1.289 31.004 29.762 -0.078 0.000 1.429 22 H HN 0.416 nan 8.280 nan 0.000 0.585 23 P HA -0.126 nan 4.420 nan 0.000 0.222 23 P C 0.785 178.216 177.300 0.218 0.000 1.147 23 P CA 1.052 64.241 63.100 0.149 0.000 0.790 23 P CB 0.564 32.297 31.700 0.057 0.000 0.780 24 Q N -1.341 118.729 119.800 0.450 0.000 2.396 24 Q HA 0.159 4.502 4.340 0.005 0.000 0.209 24 Q C 0.354 176.408 176.000 0.089 0.000 0.906 24 Q CA 0.380 56.326 55.803 0.239 0.000 0.927 24 Q CB 0.242 29.120 28.738 0.234 0.000 1.069 24 Q HN 0.107 nan 8.270 nan 0.000 0.523 25 N N 0.306 119.049 118.700 0.071 0.000 2.655 25 N HA 0.009 4.752 4.740 0.005 0.000 0.277 25 N C -0.830 174.679 175.510 -0.002 0.000 1.177 25 N CA -0.059 52.969 53.050 -0.038 0.000 0.882 25 N CB 0.629 39.018 38.487 -0.162 0.000 1.481 25 N HN 0.020 nan 8.380 nan 0.000 0.547 26 N N 1.359 120.069 118.700 0.017 0.000 2.609 26 N HA -0.113 4.630 4.740 0.005 0.000 0.190 26 N C 0.810 176.314 175.510 -0.010 0.000 1.157 26 N CA 0.814 53.874 53.050 0.017 0.000 0.918 26 N CB -0.106 38.395 38.487 0.025 0.000 0.978 26 N HN 0.398 nan 8.380 nan 0.000 0.448 27 S N -0.901 114.780 115.700 -0.032 0.000 2.558 27 S HA 0.235 4.708 4.470 0.005 0.000 0.217 27 S C 0.559 175.125 174.600 -0.057 0.000 0.975 27 S CA -0.557 57.619 58.200 -0.041 0.000 0.912 27 S CB -0.215 62.959 63.200 -0.044 0.000 0.776 27 S HN 0.244 nan 8.310 nan 0.000 0.526 28 I N 1.438 121.968 120.570 -0.067 0.000 2.441 28 I HA 0.406 4.579 4.170 0.005 0.000 0.295 28 I C -0.708 175.359 176.117 -0.082 0.000 0.994 28 I CA -0.896 60.355 61.300 -0.082 0.000 1.144 28 I CB 1.770 39.688 38.000 -0.137 0.000 1.314 28 I HN 0.147 nan 8.210 nan 0.000 0.445 29 c N 4.638 123.164 118.600 -0.122 0.000 2.456 29 c HA 0.657 5.230 4.570 0.005 0.000 0.325 29 c C -0.155 173.765 174.090 -0.283 0.000 1.217 29 c CA -0.662 55.543 56.329 -0.207 0.000 1.687 29 c CB 0.806 43.228 42.510 -0.146 0.000 2.270 29 c HN 0.781 nan 8.230 nan 0.000 0.499 30 c N 1.737 120.002 118.600 -0.558 0.000 2.507 30 c HA 0.635 5.208 4.570 0.005 0.000 0.319 30 c C 0.454 174.283 174.090 -0.435 0.000 1.208 30 c CA -0.421 55.581 56.329 -0.546 0.000 1.619 30 c CB 1.375 43.430 42.510 -0.758 0.000 2.230 30 c HN 0.924 nan 8.230 nan 0.000 0.492 31 T N 2.894 117.348 114.554 -0.166 0.000 2.916 31 T HA 0.123 4.476 4.350 0.005 0.000 0.303 31 T C 0.300 175.043 174.700 0.071 0.000 1.025 31 T CA 0.162 62.235 62.100 -0.046 0.000 1.142 31 T CB 0.225 69.072 68.868 -0.035 0.000 0.947 31 T HN 0.530 nan 8.240 nan 0.000 0.544 32 K N 1.157 121.630 120.400 0.121 0.000 2.219 32 K HA 0.259 4.582 4.320 0.005 0.000 0.258 32 K C -0.079 176.503 176.600 -0.030 0.000 1.008 32 K CA -0.621 55.761 56.287 0.157 0.000 0.928 32 K CB 0.418 33.010 32.500 0.154 0.000 0.983 32 K HN 0.585 nan 8.250 nan 0.000 0.484 33 c N 2.528 121.107 118.600 -0.035 0.000 2.536 33 c HA 0.197 4.770 4.570 0.005 0.000 0.396 33 c C 0.470 174.507 174.090 -0.089 0.000 1.279 33 c CA -0.885 55.362 56.329 -0.137 0.000 2.148 33 c CB -0.647 41.823 42.510 -0.067 0.000 2.584 33 c HN 0.623 nan 8.230 nan 0.000 0.579 34 H N 1.619 120.716 119.070 0.045 0.000 2.607 34 H HA 0.192 4.751 4.556 0.005 0.000 0.367 34 H C 0.289 175.650 175.328 0.054 0.000 1.181 34 H CA -0.086 55.990 56.048 0.047 0.000 1.402 34 H CB 0.456 30.242 29.762 0.040 0.000 1.474 34 H HN 0.621 nan 8.280 nan 0.000 0.596 35 K N -0.204 120.313 120.400 0.195 0.000 2.485 35 K HA 0.244 4.567 4.320 0.005 0.000 0.277 35 K C 0.752 177.440 176.600 0.145 0.000 0.990 35 K CA 0.331 56.704 56.287 0.142 0.000 0.994 35 K CB 0.354 32.929 32.500 0.126 0.000 0.906 35 K HN 0.811 nan 8.250 nan 0.000 0.488 36 G N 1.097 109.982 108.800 0.142 0.000 2.218 36 G HA2 -0.252 3.711 3.960 0.005 0.000 0.216 36 G HA3 -0.252 3.711 3.960 0.005 0.000 0.216 36 G C 0.098 175.086 174.900 0.148 0.000 0.994 36 G CA 0.203 45.388 45.100 0.142 0.000 0.637 36 G HN 1.146 nan 8.290 nan 0.000 0.505 37 T N -1.538 113.102 114.554 0.144 0.000 2.887 37 T HA 0.801 5.154 4.350 0.005 0.000 0.292 37 T C -0.540 174.265 174.700 0.176 0.000 1.087 37 T CA -0.158 62.032 62.100 0.150 0.000 1.009 37 T CB 2.668 71.566 68.868 0.049 0.000 1.203 37 T HN 1.603 nan 8.240 nan 0.000 0.518 38 Y N -0.053 120.248 120.300 0.002 0.000 2.638 38 Y HA 0.802 5.354 4.550 0.004 0.000 0.339 38 Y C -1.184 174.708 175.900 -0.014 0.000 1.084 38 Y CA -2.286 55.797 58.100 -0.029 0.000 1.068 38 Y CB 0.711 39.146 38.460 -0.043 0.000 1.294 38 Y HN 0.721 nan 8.280 nan 0.000 0.480 39 L N 3.031 124.158 121.223 -0.160 0.000 2.385 39 L HA 0.191 4.534 4.340 0.005 0.000 0.281 39 L C 0.093 176.827 176.870 -0.227 0.000 1.106 39 L CA 0.260 54.984 54.840 -0.192 0.000 0.856 39 L CB -0.162 41.831 42.059 -0.110 0.000 1.186 39 L HN 0.855 nan 8.230 nan 0.000 0.453 40 Y N 4.640 124.710 120.300 -0.383 0.000 2.230 40 Y HA 0.234 4.787 4.550 0.005 0.000 0.294 40 Y C 0.535 176.370 175.900 -0.109 0.000 1.120 40 Y CA 0.617 58.567 58.100 -0.251 0.000 1.129 40 Y CB 0.533 38.839 38.460 -0.258 0.000 1.040 40 Y HN 0.625 nan 8.280 nan 0.000 0.519 41 N N 0.614 119.315 118.700 0.003 0.000 2.308 41 N HA 0.109 4.852 4.740 0.005 0.000 0.283 41 N C -1.932 173.590 175.510 0.020 0.000 1.105 41 N CA -0.551 52.487 53.050 -0.019 0.000 0.840 41 N CB 1.720 40.241 38.487 0.057 0.000 1.633 41 N HN 0.119 nan 8.380 nan 0.000 0.476 42 D N 0.518 120.921 120.400 0.005 0.000 2.360 42 D HA 0.084 4.727 4.640 0.005 0.000 0.242 42 D C 0.773 177.114 176.300 0.069 0.000 1.184 42 D CA 0.102 54.118 54.000 0.025 0.000 0.930 42 D CB 1.175 41.854 40.800 -0.201 0.000 1.161 42 D HN 0.571 nan 8.370 nan 0.000 0.447 43 c N 0.806 119.449 118.600 0.071 0.000 2.652 43 c HA 0.233 4.806 4.570 0.005 0.000 0.412 43 c C -0.750 173.415 174.090 0.125 0.000 1.294 43 c CA -1.154 55.212 56.329 0.062 0.000 2.127 43 c CB 0.831 43.342 42.510 0.000 0.000 2.691 43 c HN 0.491 nan 8.230 nan 0.000 0.615 44 P HA 0.249 nan 4.420 nan 0.000 0.227 44 P C 0.692 177.983 177.300 -0.014 0.000 1.161 44 P CA 1.746 64.872 63.100 0.045 0.000 0.788 44 P CB 0.248 31.962 31.700 0.023 0.000 0.822 45 G N -0.714 108.077 108.800 -0.015 0.000 2.325 45 G HA2 0.324 4.287 3.960 0.005 0.000 0.295 45 G HA3 0.324 4.287 3.960 0.005 0.000 0.295 45 G C -3.387 171.488 174.900 -0.042 0.000 1.274 45 G CA -0.815 44.256 45.100 -0.049 0.000 0.857 45 G HN -0.244 nan 8.290 nan 0.000 0.499 46 P HA 0.369 nan 4.420 nan 0.000 0.268 46 P C 0.964 178.245 177.300 -0.032 0.000 1.205 46 P CA 1.761 64.835 63.100 -0.043 0.000 0.771 46 P CB 0.910 32.586 31.700 -0.041 0.000 0.858 47 G N 0.859 109.642 108.800 -0.029 0.000 2.166 47 G HA2 -0.269 3.694 3.960 0.005 0.000 0.260 47 G HA3 -0.269 3.694 3.960 0.005 0.000 0.260 47 G C -0.080 174.810 174.900 -0.017 0.000 0.986 47 G CA -0.021 45.066 45.100 -0.021 0.000 0.683 47 G HN 0.610 nan 8.290 nan 0.000 0.527 48 Q N 0.041 119.830 119.800 -0.018 0.000 2.375 48 Q HA 0.415 4.758 4.340 0.005 0.000 0.271 48 Q C -0.978 175.015 176.000 -0.012 0.000 1.074 48 Q CA -1.121 54.675 55.803 -0.011 0.000 0.808 48 Q CB 1.608 30.342 28.738 -0.006 0.000 1.327 48 Q HN 0.250 nan 8.270 nan 0.000 0.441 49 D N 1.430 121.826 120.400 -0.008 0.000 2.400 49 D HA 0.070 4.713 4.640 0.005 0.000 0.238 49 D C -0.316 175.983 176.300 -0.002 0.000 1.157 49 D CA 0.515 54.509 54.000 -0.009 0.000 0.889 49 D CB 0.776 41.571 40.800 -0.009 0.000 1.199 49 D HN 0.308 nan 8.370 nan 0.000 0.436 50 T N 0.881 115.431 114.554 -0.005 0.000 2.882 50 T HA 0.111 4.464 4.350 0.005 0.000 0.287 50 T C -0.012 174.691 174.700 0.004 0.000 0.992 50 T CA -0.529 61.581 62.100 0.018 0.000 1.076 50 T CB 0.964 69.856 68.868 0.041 0.000 0.961 50 T HN 0.168 nan 8.240 nan 0.000 0.490 51 D N 2.224 122.637 120.400 0.021 0.000 2.441 51 D HA 0.255 4.898 4.640 0.005 0.000 0.221 51 D C -0.714 175.565 176.300 -0.036 0.000 1.156 51 D CA -0.490 53.517 54.000 0.012 0.000 0.896 51 D CB -0.242 40.618 40.800 0.099 0.000 1.028 51 D HN 0.422 nan 8.370 nan 0.000 0.509 52 c N 4.542 123.082 118.600 -0.100 0.000 2.329 52 c HA 0.628 5.201 4.570 0.005 0.000 0.329 52 c C 0.455 174.410 174.090 -0.225 0.000 1.275 52 c CA -0.922 55.296 56.329 -0.185 0.000 1.726 52 c CB 0.584 43.007 42.510 -0.144 0.000 2.291 52 c HN 0.469 nan 8.230 nan 0.000 0.514 53 R N 1.092 121.356 120.500 -0.393 0.000 2.740 53 R HA 0.442 4.785 4.340 0.005 0.000 0.282 53 R C -0.385 175.900 176.300 -0.025 0.000 0.969 53 R CA -0.642 55.309 56.100 -0.248 0.000 0.918 53 R CB 1.716 31.848 30.300 -0.279 0.000 1.175 53 R HN 0.792 nan 8.270 nan 0.000 0.464 54 E N 1.485 121.738 120.200 0.087 0.000 2.413 54 E HA -0.013 4.340 4.350 0.005 0.000 0.263 54 E C -0.560 176.209 176.600 0.282 0.000 1.015 54 E CA -0.269 56.229 56.400 0.163 0.000 0.916 54 E CB 0.654 30.415 29.700 0.101 0.000 0.947 54 E HN 0.464 nan 8.360 nan 0.000 0.440 55 c N 4.378 123.121 118.600 0.238 0.000 2.662 55 c HA 0.069 4.642 4.570 0.005 0.000 0.420 55 c C 0.666 174.812 174.090 0.092 0.000 1.314 55 c CA -0.294 56.123 56.329 0.148 0.000 1.963 55 c CB -0.561 42.014 42.510 0.108 0.000 2.686 55 c HN 0.740 nan 8.230 nan 0.000 0.609 56 E N 1.276 121.495 120.200 0.032 0.000 2.376 56 E HA 0.236 4.589 4.350 0.005 0.000 0.254 56 E C 0.278 176.899 176.600 0.035 0.000 1.213 56 E CA -0.206 56.215 56.400 0.034 0.000 0.945 56 E CB 0.497 30.203 29.700 0.010 0.000 1.057 56 E HN 0.835 nan 8.360 nan 0.000 0.479 57 S N 0.032 115.752 115.700 0.033 0.000 2.563 57 S HA 0.199 4.671 4.470 0.005 0.000 0.294 57 S C 1.089 175.709 174.600 0.034 0.000 1.279 57 S CA -0.114 58.106 58.200 0.034 0.000 1.069 57 S CB 0.421 63.636 63.200 0.025 0.000 0.828 57 S HN 0.925 nan 8.310 nan 0.000 0.497 58 G N 1.421 110.251 108.800 0.049 0.000 2.179 58 G HA2 -0.227 3.735 3.960 0.005 0.000 0.260 58 G HA3 -0.227 3.735 3.960 0.005 0.000 0.260 58 G C 0.140 175.100 174.900 0.100 0.000 0.977 58 G CA 0.365 45.501 45.100 0.060 0.000 0.641 58 G HN 1.978 nan 8.290 nan 0.000 0.533 59 S N -0.629 115.138 115.700 0.111 0.000 2.632 59 S HA 0.963 5.436 4.470 0.005 0.000 0.289 59 S C -0.593 174.144 174.600 0.228 0.000 1.115 59 S CA -0.154 58.123 58.200 0.128 0.000 0.889 59 S CB 2.925 66.117 63.200 -0.014 0.000 1.116 59 S HN 1.786 nan 8.310 nan 0.000 0.486 60 F N -1.702 118.253 119.950 0.008 0.000 2.779 60 F HA 0.871 5.400 4.527 0.005 0.000 0.316 60 F C -1.308 174.512 175.800 0.034 0.000 1.164 60 F CA -0.517 57.500 58.000 0.027 0.000 0.924 60 F CB 1.228 40.244 39.000 0.026 0.000 1.348 60 F HN 0.853 nan 8.300 nan 0.000 0.467 61 T N -1.498 113.065 114.554 0.016 0.000 3.109 61 T HA 0.671 5.023 4.350 0.005 0.000 0.311 61 T C -0.196 174.614 174.700 0.183 0.000 1.011 61 T CA -0.119 61.948 62.100 -0.054 0.000 1.026 61 T CB 1.205 70.069 68.868 -0.005 0.000 1.047 61 T HN 1.351 nan 8.240 nan 0.000 0.448 62 A N 2.431 125.379 122.820 0.213 0.000 2.251 62 A HA 0.601 4.924 4.320 0.005 0.000 0.209 62 A C 1.130 178.794 177.584 0.133 0.000 1.187 62 A CA 0.482 52.658 52.037 0.233 0.000 0.823 62 A CB -0.498 18.672 19.000 0.282 0.000 0.846 62 A HN 1.502 nan 8.150 nan 0.000 0.486 63 S N -1.706 114.053 115.700 0.100 0.000 2.672 63 S HA 0.518 4.991 4.470 0.005 0.000 0.271 63 S C -0.889 173.762 174.600 0.085 0.000 1.171 63 S CA -0.792 57.459 58.200 0.085 0.000 0.817 63 S CB 0.722 63.963 63.200 0.068 0.000 1.150 63 S HN 0.063 nan 8.310 nan 0.000 0.478 64 E N 0.808 121.066 120.200 0.095 0.000 2.413 64 E HA 0.479 4.832 4.350 0.005 0.000 0.263 64 E C -0.007 176.639 176.600 0.077 0.000 1.015 64 E CA 0.787 57.253 56.400 0.110 0.000 0.916 64 E CB 0.223 29.996 29.700 0.122 0.000 0.947 64 E HN 0.753 nan 8.360 nan 0.000 0.440 65 N N 0.343 119.081 118.700 0.063 0.000 3.387 65 N HA 0.323 5.066 4.740 0.005 0.000 0.294 65 N C -1.378 174.143 175.510 0.018 0.000 1.519 65 N CA -0.655 52.409 53.050 0.024 0.000 0.875 65 N CB 0.525 38.993 38.487 -0.032 0.000 1.657 65 N HN 0.502 nan 8.380 nan 0.000 0.527 66 H N -1.926 117.006 119.070 -0.229 0.000 3.407 66 H HA 0.428 4.986 4.556 0.004 0.000 0.222 66 H C -1.396 173.763 175.328 -0.283 0.000 1.357 66 H CA -0.702 55.116 56.048 -0.383 0.000 1.145 66 H CB -0.615 28.574 29.762 -0.955 0.000 2.622 66 H HN 0.331 nan 8.280 nan 0.000 0.556 67 L N 1.364 122.427 121.223 -0.267 0.000 2.397 67 L HA 0.329 4.672 4.340 0.005 0.000 0.271 67 L C 1.242 178.043 176.870 -0.114 0.000 1.148 67 L CA -0.708 54.004 54.840 -0.214 0.000 0.825 67 L CB 0.901 42.878 42.059 -0.137 0.000 1.117 67 L HN 0.425 nan 8.230 nan 0.000 0.456 68 R N 1.155 121.549 120.500 -0.176 0.000 2.235 68 R HA 0.086 4.429 4.340 0.005 0.000 0.213 68 R C -0.071 175.921 176.300 -0.513 0.000 1.059 68 R CA 0.628 56.556 56.100 -0.286 0.000 0.997 68 R CB -0.272 29.786 30.300 -0.402 0.000 0.884 68 R HN 0.548 nan 8.270 nan 0.000 0.462 69 H N -1.897 117.158 119.070 -0.025 0.000 2.996 69 H HA 0.215 4.774 4.556 0.005 0.000 0.368 69 H C -0.344 174.860 175.328 -0.208 0.000 1.185 69 H CA -1.009 54.919 56.048 -0.200 0.000 1.160 69 H CB 1.472 31.129 29.762 -0.175 0.000 1.820 69 H HN -0.092 nan 8.280 nan 0.000 0.547 70 c N 1.672 120.160 118.600 -0.187 0.000 2.500 70 c HA 0.290 4.862 4.570 0.005 0.000 0.367 70 c C 0.585 174.535 174.090 -0.235 0.000 1.283 70 c CA -0.668 55.545 56.329 -0.193 0.000 2.456 70 c CB -0.103 42.301 42.510 -0.177 0.000 2.457 70 c HN 0.417 nan 8.230 nan 0.000 0.632 71 L N 2.255 123.217 121.223 -0.436 0.000 2.395 71 L HA 0.290 4.633 4.340 0.005 0.000 0.269 71 L C 0.844 177.561 176.870 -0.256 0.000 1.133 71 L CA 0.772 55.339 54.840 -0.454 0.000 0.812 71 L CB 0.702 42.278 42.059 -0.805 0.000 1.125 71 L HN 0.848 nan 8.230 nan 0.000 0.452 72 S N 0.653 116.321 115.700 -0.054 0.000 2.548 72 S HA 0.287 4.760 4.470 0.005 0.000 0.277 72 S C 0.093 174.857 174.600 0.274 0.000 1.315 72 S CA -1.046 57.201 58.200 0.077 0.000 1.050 72 S CB 0.361 63.579 63.200 0.030 0.000 0.918 72 S HN 0.589 nan 8.310 nan 0.000 0.497 73 c N 3.364 122.138 118.600 0.289 0.000 2.703 73 c HA 0.367 4.940 4.570 0.005 0.000 0.411 73 c C 1.397 175.560 174.090 0.122 0.000 1.290 73 c CA -0.497 55.972 56.329 0.234 0.000 2.054 73 c CB -0.283 42.288 42.510 0.101 0.000 2.732 73 c HN 0.955 nan 8.230 nan 0.000 0.650 74 S N 1.252 116.989 115.700 0.061 0.000 2.617 74 S HA 0.319 4.792 4.470 0.005 0.000 0.269 74 S C -0.218 174.386 174.600 0.007 0.000 1.292 74 S CA -0.420 57.802 58.200 0.037 0.000 1.010 74 S CB 0.512 63.727 63.200 0.024 0.000 0.944 74 S HN 0.613 nan 8.310 nan 0.000 0.536 75 K N 0.880 121.280 120.400 -0.000 0.000 2.292 75 K HA 0.416 4.739 4.320 0.005 0.000 0.257 75 K C -0.937 175.644 176.600 -0.032 0.000 0.940 75 K CA -0.576 55.702 56.287 -0.015 0.000 0.811 75 K CB 1.295 33.786 32.500 -0.016 0.000 1.120 75 K HN 0.535 nan 8.250 nan 0.000 0.428 76 c N 1.942 120.519 118.600 -0.038 0.000 2.676 76 c HA 0.140 4.713 4.570 0.005 0.000 0.416 76 c C 0.730 174.764 174.090 -0.093 0.000 1.299 76 c CA -0.532 55.758 56.329 -0.064 0.000 2.048 76 c CB -0.541 41.943 42.510 -0.044 0.000 2.713 76 c HN 0.698 nan 8.230 nan 0.000 0.624 77 R N 2.166 122.576 120.500 -0.151 0.000 2.248 77 R HA 0.093 4.436 4.340 0.005 0.000 0.337 77 R C 1.001 177.216 176.300 -0.142 0.000 1.106 77 R CA -0.108 55.902 56.100 -0.149 0.000 0.959 77 R CB 0.502 30.688 30.300 -0.191 0.000 1.075 77 R HN 0.730 nan 8.270 nan 0.000 0.480 78 K N 1.548 121.889 120.400 -0.099 0.000 2.097 78 K HA -0.142 4.181 4.320 0.005 0.000 0.206 78 K C 1.139 177.683 176.600 -0.093 0.000 1.049 78 K CA 1.020 57.256 56.287 -0.086 0.000 0.933 78 K CB 0.260 32.723 32.500 -0.062 0.000 0.717 78 K HN 0.421 nan 8.250 nan 0.000 0.442 79 E N 0.171 120.316 120.200 -0.092 0.000 2.338 79 E HA -0.083 4.270 4.350 0.005 0.000 0.197 79 E C 1.407 177.940 176.600 -0.112 0.000 1.007 79 E CA 0.790 57.136 56.400 -0.089 0.000 0.849 79 E CB 0.088 29.742 29.700 -0.077 0.000 0.774 79 E HN 0.281 nan 8.360 nan 0.000 0.506 80 M N -0.806 118.708 119.600 -0.143 0.000 2.431 80 M HA 0.171 4.653 4.480 0.005 0.000 0.237 80 M C 0.842 177.022 176.300 -0.201 0.000 1.130 80 M CA 0.271 55.464 55.300 -0.177 0.000 1.002 80 M CB 0.099 32.562 32.600 -0.229 0.000 1.524 80 M HN 0.162 nan 8.290 nan 0.000 0.482 81 G N 1.471 110.177 108.800 -0.158 0.000 2.153 81 G HA2 -0.253 3.710 3.960 0.005 0.000 0.252 81 G HA3 -0.253 3.710 3.960 0.005 0.000 0.252 81 G C 0.075 174.914 174.900 -0.102 0.000 0.994 81 G CA 0.127 45.149 45.100 -0.130 0.000 0.698 81 G HN 0.518 nan 8.290 nan 0.000 0.521 82 Q N -0.497 119.225 119.800 -0.130 0.000 2.340 82 Q HA 0.554 4.897 4.340 0.005 0.000 0.249 82 Q C 0.506 176.485 176.000 -0.034 0.000 0.957 82 Q CA 0.115 55.867 55.803 -0.085 0.000 0.882 82 Q CB 2.091 30.702 28.738 -0.212 0.000 1.235 82 Q HN 0.855 nan 8.270 nan 0.000 0.439 83 V N -1.788 118.139 119.914 0.021 0.000 2.914 83 V HA 0.450 4.572 4.120 0.005 0.000 0.314 83 V C -0.625 175.490 176.094 0.033 0.000 1.084 83 V CA -1.169 61.141 62.300 0.015 0.000 0.963 83 V CB 1.897 33.728 31.823 0.014 0.000 1.025 83 V HN 0.811 nan 8.190 nan 0.000 0.432 84 E N 1.449 121.658 120.200 0.015 0.000 2.257 84 E HA 0.370 4.723 4.350 0.005 0.000 0.278 84 E C 0.322 176.933 176.600 0.017 0.000 1.049 84 E CA -0.158 56.251 56.400 0.016 0.000 0.876 84 E CB 1.147 30.847 29.700 0.000 0.000 1.035 84 E HN 0.746 nan 8.360 nan 0.000 0.419 85 I N 2.093 122.678 120.570 0.024 0.000 2.585 85 I HA -0.011 4.162 4.170 0.005 0.000 0.254 85 I C 0.292 176.411 176.117 0.003 0.000 1.129 85 I CA 0.424 61.733 61.300 0.016 0.000 1.455 85 I CB 0.372 38.385 38.000 0.021 0.000 1.111 85 I HN 0.265 nan 8.210 nan 0.000 0.433 86 S N 0.098 115.795 115.700 -0.004 0.000 2.548 86 S HA 0.335 4.808 4.470 0.005 0.000 0.276 86 S C -0.217 174.367 174.600 -0.028 0.000 1.129 86 S CA -0.771 57.419 58.200 -0.017 0.000 0.931 86 S CB 2.001 65.186 63.200 -0.025 0.000 1.068 86 S HN 0.273 nan 8.310 nan 0.000 0.480 87 S N 0.665 116.348 115.700 -0.028 0.000 2.632 87 S HA 0.459 4.932 4.470 0.005 0.000 0.267 87 S C 0.416 174.982 174.600 -0.057 0.000 1.276 87 S CA -0.676 57.504 58.200 -0.033 0.000 0.998 87 S CB 0.707 63.896 63.200 -0.020 0.000 0.953 87 S HN 0.798 nan 8.310 nan 0.000 0.547 88 c N 3.282 121.841 118.600 -0.067 0.000 2.585 88 c HA 0.658 5.231 4.570 0.005 0.000 0.406 88 c C 1.042 175.101 174.090 -0.052 0.000 1.312 88 c CA 0.310 56.573 56.329 -0.109 0.000 1.924 88 c CB -0.991 41.457 42.510 -0.103 0.000 2.578 88 c HN 1.060 nan 8.230 nan 0.000 0.580 89 T N 2.086 116.609 114.554 -0.053 0.000 2.927 89 T HA 0.410 4.762 4.350 0.005 0.000 0.286 89 T C 1.132 175.878 174.700 0.075 0.000 1.040 89 T CA -0.032 62.075 62.100 0.011 0.000 1.010 89 T CB 1.008 69.879 68.868 0.006 0.000 1.177 89 T HN 1.183 nan 8.240 nan 0.000 0.546 90 V N -0.795 119.179 119.914 0.101 0.000 2.688 90 V HA -0.001 4.122 4.120 0.005 0.000 0.256 90 V C 1.103 177.325 176.094 0.212 0.000 1.084 90 V CA 1.930 64.322 62.300 0.154 0.000 1.103 90 V CB -1.444 30.450 31.823 0.120 0.000 0.688 90 V HN 0.984 nan 8.190 nan 0.000 0.480 91 D N -1.157 119.346 120.400 0.172 0.000 2.540 91 D HA 0.251 4.894 4.640 0.005 0.000 0.229 91 D C 0.545 176.944 176.300 0.165 0.000 1.250 91 D CA -0.208 53.913 54.000 0.200 0.000 0.817 91 D CB 0.125 41.005 40.800 0.133 0.000 1.060 91 D HN 0.533 nan 8.370 nan 0.000 0.508 92 R N 0.400 120.917 120.500 0.029 0.000 2.515 92 R HA 0.268 4.611 4.340 0.005 0.000 0.278 92 R C -1.677 174.301 176.300 -0.536 0.000 1.107 92 R CA -0.581 55.416 56.100 -0.172 0.000 0.945 92 R CB 1.521 31.769 30.300 -0.087 0.000 1.219 92 R HN -0.095 nan 8.270 nan 0.000 0.434 93 D N 1.393 121.240 120.400 -0.921 0.000 2.360 93 D HA 0.092 4.735 4.640 0.005 0.000 0.242 93 D C -0.357 175.700 176.300 -0.404 0.000 1.184 93 D CA 0.444 53.826 54.000 -1.031 0.000 0.930 93 D CB 1.176 41.426 40.800 -0.917 0.000 1.161 93 D HN 0.403 nan 8.370 nan 0.000 0.447 94 T N 0.835 115.223 114.554 -0.276 0.000 2.946 94 T HA 0.228 4.581 4.350 0.005 0.000 0.311 94 T C -0.068 174.587 174.700 -0.075 0.000 1.063 94 T CA -0.360 61.664 62.100 -0.128 0.000 1.139 94 T CB 0.558 69.381 68.868 -0.076 0.000 0.994 94 T HN 0.098 nan 8.240 nan 0.000 0.547 95 V N 2.750 122.644 119.914 -0.034 0.000 2.417 95 V HA 0.329 4.452 4.120 0.005 0.000 0.291 95 V C 0.161 176.284 176.094 0.049 0.000 1.024 95 V CA -0.827 61.478 62.300 0.009 0.000 0.861 95 V CB 1.187 33.009 31.823 -0.001 0.000 0.985 95 V HN 1.087 nan 8.190 nan 0.000 0.436 96 c N 3.719 122.390 118.600 0.118 0.000 2.397 96 c HA 1.031 5.604 4.570 0.005 0.000 0.343 96 c C 0.943 175.213 174.090 0.299 0.000 1.188 96 c CA -0.131 56.310 56.329 0.186 0.000 1.992 96 c CB 0.879 43.499 42.510 0.184 0.000 2.358 96 c HN 1.126 nan 8.230 nan 0.000 0.518 97 G N -0.025 108.948 108.800 0.287 0.000 2.731 97 G HA2 0.649 4.612 3.960 0.005 0.000 0.309 97 G HA3 0.649 4.612 3.960 0.005 0.000 0.309 97 G C -1.407 173.631 174.900 0.231 0.000 1.273 97 G CA -0.211 45.018 45.100 0.215 0.000 0.798 97 G HN 0.783 nan 8.290 nan 0.000 0.509 98 c N -0.696 117.972 118.600 0.114 0.000 2.668 98 c HA 0.790 5.363 4.570 0.005 0.000 0.355 98 c C 0.685 174.799 174.090 0.040 0.000 1.277 98 c CA -0.736 55.644 56.329 0.085 0.000 1.787 98 c CB 1.468 44.017 42.510 0.064 0.000 2.233 98 c HN 0.752 nan 8.230 nan 0.000 0.495 99 R N 0.676 121.189 120.500 0.022 0.000 2.580 99 R HA 0.312 4.654 4.340 0.005 0.000 0.267 99 R C 0.077 176.389 176.300 0.020 0.000 1.125 99 R CA -0.560 55.549 56.100 0.015 0.000 1.188 99 R CB 0.414 30.716 30.300 0.005 0.000 1.155 99 R HN 0.594 nan 8.270 nan 0.000 0.586 100 K N 1.401 121.812 120.400 0.018 0.000 2.469 100 K HA -0.153 4.170 4.320 0.005 0.000 0.274 100 K C -0.309 176.309 176.600 0.029 0.000 0.983 100 K CA 0.242 56.542 56.287 0.022 0.000 0.974 100 K CB 0.279 32.789 32.500 0.016 0.000 0.913 100 K HN 0.582 nan 8.250 nan 0.000 0.493 101 N N 1.487 120.212 118.700 0.041 0.000 2.741 101 N HA -0.192 4.551 4.740 0.005 0.000 0.251 101 N C -1.186 174.373 175.510 0.081 0.000 1.112 101 N CA 1.095 54.179 53.050 0.056 0.000 0.750 101 N CB -0.905 37.606 38.487 0.040 0.000 1.119 101 N HN 0.648 nan 8.380 nan 0.000 0.561 102 Q N -0.557 119.292 119.800 0.082 0.000 2.423 102 Q HA 0.571 4.914 4.340 0.005 0.000 0.278 102 Q C -0.774 175.309 176.000 0.138 0.000 1.097 102 Q CA -0.951 54.896 55.803 0.073 0.000 0.809 102 Q CB 2.005 30.744 28.738 0.003 0.000 1.391 102 Q HN 0.332 nan 8.270 nan 0.000 0.428 103 Y N -2.045 118.315 120.300 0.100 0.000 2.562 103 Y HA 0.688 5.240 4.550 0.005 0.000 0.343 103 Y C -0.848 175.134 175.900 0.137 0.000 1.025 103 Y CA -1.346 56.808 58.100 0.090 0.000 1.082 103 Y CB 1.164 39.671 38.460 0.078 0.000 1.264 103 Y HN 0.358 nan 8.280 nan 0.000 0.478 104 R N 1.604 122.231 120.500 0.211 0.000 2.229 104 R HA 0.226 4.569 4.340 0.005 0.000 0.328 104 R C -1.478 174.964 176.300 0.238 0.000 1.009 104 R CA -0.851 55.311 56.100 0.103 0.000 0.864 104 R CB 0.566 30.738 30.300 -0.214 0.000 1.085 104 R HN 0.762 nan 8.270 nan 0.000 0.453 105 H N 2.712 121.855 119.070 0.121 0.000 2.597 105 H HA 0.179 4.738 4.556 0.005 0.000 0.303 105 H C -1.140 174.044 175.328 -0.240 0.000 1.057 105 H CA -0.638 55.410 56.048 -0.001 0.000 1.261 105 H CB 0.248 29.938 29.762 -0.120 0.000 1.397 105 H HN 0.428 nan 8.280 nan 0.000 0.461 106 Y N 4.633 124.538 120.300 -0.660 0.000 2.436 106 Y HA 0.019 4.572 4.550 0.005 0.000 0.343 106 Y C 0.324 175.942 175.900 -0.469 0.000 1.008 106 Y CA 0.063 57.942 58.100 -0.369 0.000 1.241 106 Y CB 0.408 38.770 38.460 -0.163 0.000 1.153 106 Y HN 0.805 nan 8.280 nan 0.000 0.521 107 W N 1.264 122.584 121.300 0.034 0.000 2.584 107 W HA 0.029 4.691 4.660 0.004 0.000 0.264 107 W C 0.497 177.073 176.519 0.096 0.000 1.264 107 W CA 0.675 58.068 57.345 0.080 0.000 1.306 107 W CB 0.280 29.801 29.460 0.101 0.000 1.110 107 W HN 0.491 nan 8.180 nan 0.000 0.606 108 S N -2.214 113.685 115.700 0.332 0.000 2.672 108 S HA 0.150 4.622 4.470 0.005 0.000 0.271 108 S C 0.521 175.289 174.600 0.281 0.000 1.171 108 S CA -0.636 57.712 58.200 0.247 0.000 0.817 108 S CB 1.636 64.959 63.200 0.205 0.000 1.150 108 S HN 0.126 nan 8.310 nan 0.000 0.478 109 E N 0.936 121.248 120.200 0.186 0.000 2.097 109 E HA -0.252 4.101 4.350 0.005 0.000 0.196 109 E C 0.975 177.737 176.600 0.271 0.000 1.000 109 E CA 1.531 58.022 56.400 0.152 0.000 0.804 109 E CB -0.205 29.543 29.700 0.080 0.000 0.740 109 E HN 0.671 nan 8.360 nan 0.000 0.454 110 N N -0.408 118.453 118.700 0.268 0.000 2.282 110 N HA 0.092 4.835 4.740 0.005 0.000 0.240 110 N C -1.149 174.513 175.510 0.254 0.000 1.182 110 N CA -0.254 52.968 53.050 0.287 0.000 0.874 110 N CB 0.506 39.098 38.487 0.175 0.000 1.126 110 N HN -0.004 nan 8.380 nan 0.000 0.516 111 L N 1.615 122.998 121.223 0.266 0.000 2.441 111 L HA 0.516 4.859 4.340 0.005 0.000 0.270 111 L C -1.505 175.395 176.870 0.049 0.000 0.973 111 L CA -0.760 54.148 54.840 0.113 0.000 0.842 111 L CB 0.795 42.937 42.059 0.139 0.000 1.239 111 L HN 0.024 nan 8.230 nan 0.000 0.406 112 F N 2.015 121.793 119.950 -0.286 0.000 2.603 112 F HA 0.801 5.331 4.527 0.004 0.000 0.317 112 F C -0.835 174.835 175.800 -0.217 0.000 1.066 112 F CA -0.761 56.920 58.000 -0.532 0.000 0.941 112 F CB 1.555 39.754 39.000 -1.335 0.000 1.291 112 F HN 0.616 nan 8.300 nan 0.000 0.472 113 Q N 1.499 121.290 119.800 -0.014 0.000 2.356 113 Q HA 0.554 4.896 4.340 0.005 0.000 0.270 113 Q C -1.704 174.234 176.000 -0.103 0.000 1.058 113 Q CA -0.812 54.952 55.803 -0.066 0.000 0.802 113 Q CB 2.067 30.875 28.738 0.118 0.000 1.303 113 Q HN 1.016 nan 8.270 nan 0.000 0.444 114 c N 4.130 122.595 118.600 -0.226 0.000 2.499 114 c HA 0.532 5.105 4.570 0.005 0.000 0.386 114 c C -0.602 173.176 174.090 -0.520 0.000 1.293 114 c CA -0.391 55.806 56.329 -0.221 0.000 1.884 114 c CB -1.308 41.137 42.510 -0.109 0.000 2.509 114 c HN 0.623 nan 8.230 nan 0.000 0.566 115 F N 2.113 121.794 119.950 -0.448 0.000 2.577 115 F HA 0.403 4.932 4.527 0.005 0.000 0.318 115 F C 0.459 175.988 175.800 -0.452 0.000 1.065 115 F CA -0.702 56.983 58.000 -0.525 0.000 0.929 115 F CB 1.053 39.526 39.000 -0.877 0.000 1.237 115 F HN 0.476 nan 8.300 nan 0.000 0.468 116 N N 0.789 119.506 118.700 0.028 0.000 2.520 116 N HA 0.196 4.939 4.740 0.005 0.000 0.273 116 N C -0.850 174.800 175.510 0.233 0.000 1.155 116 N CA -0.211 52.891 53.050 0.086 0.000 0.967 116 N CB 0.932 39.465 38.487 0.077 0.000 1.092 116 N HN 0.467 nan 8.380 nan 0.000 0.457 117 c N 0.816 119.564 118.600 0.248 0.000 2.601 117 c HA 0.175 4.748 4.570 0.005 0.000 0.409 117 c C 1.499 175.672 174.090 0.138 0.000 1.293 117 c CA -0.682 55.807 56.329 0.268 0.000 2.101 117 c CB 0.138 42.754 42.510 0.177 0.000 2.639 117 c HN 0.626 nan 8.230 nan 0.000 0.592 118 S N 1.627 117.384 115.700 0.094 0.000 2.548 118 S HA 0.258 4.731 4.470 0.005 0.000 0.277 118 S C 0.845 175.450 174.600 0.009 0.000 1.315 118 S CA -0.559 57.664 58.200 0.038 0.000 1.050 118 S CB 0.216 63.420 63.200 0.007 0.000 0.918 118 S HN 0.632 nan 8.310 nan 0.000 0.497 119 L N 3.771 124.990 121.223 -0.007 0.000 2.341 119 L HA 0.138 4.481 4.340 0.005 0.000 0.214 119 L C 1.665 178.504 176.870 -0.052 0.000 1.115 119 L CA 0.018 54.844 54.840 -0.023 0.000 0.820 119 L CB -0.418 41.627 42.059 -0.024 0.000 0.944 119 L HN 0.961 nan 8.230 nan 0.000 0.452 120 c N 1.246 119.805 118.600 -0.069 0.000 4.454 120 c HA -0.170 4.403 4.570 0.005 0.000 0.301 120 c C 0.907 174.901 174.090 -0.161 0.000 1.366 120 c CA -0.703 55.560 56.329 -0.111 0.000 2.016 120 c CB -2.417 40.036 42.510 -0.096 0.000 1.253 120 c HN 0.271 nan 8.230 nan 0.000 0.770 121 L N 2.377 123.507 121.223 -0.156 0.000 2.416 121 L HA 0.246 4.589 4.340 0.005 0.000 0.272 121 L C 1.329 178.000 176.870 -0.331 0.000 1.161 121 L CA 0.460 55.187 54.840 -0.187 0.000 0.845 121 L CB 0.226 42.202 42.059 -0.137 0.000 1.119 121 L HN 0.569 nan 8.230 nan 0.000 0.464 122 N N 1.611 120.078 118.700 -0.388 0.000 2.776 122 N HA -0.135 4.608 4.740 0.005 0.000 0.250 122 N C -0.123 174.888 175.510 -0.832 0.000 1.112 122 N CA 0.954 53.618 53.050 -0.644 0.000 0.733 122 N CB -0.840 36.846 38.487 -1.336 0.000 1.097 122 N HN 0.978 nan 8.380 nan 0.000 0.558 123 G N -1.728 106.585 108.800 -0.811 0.000 2.788 123 G HA2 0.649 4.612 3.960 0.005 0.000 0.293 123 G HA3 0.649 4.612 3.960 0.005 0.000 0.293 123 G C -1.162 173.367 174.900 -0.620 0.000 1.392 123 G CA -0.201 44.395 45.100 -0.841 0.000 0.810 123 G HN -0.025 nan 8.290 nan 0.000 0.508 124 T N 0.482 114.844 114.554 -0.320 0.000 2.779 124 T HA 0.503 4.856 4.350 0.005 0.000 0.280 124 T C -0.224 174.370 174.700 -0.176 0.000 0.987 124 T CA -0.230 61.765 62.100 -0.176 0.000 0.966 124 T CB 1.596 70.383 68.868 -0.134 0.000 0.933 124 T HN 0.365 nan 8.240 nan 0.000 0.442 125 V N 4.900 124.710 119.914 -0.173 0.000 2.406 125 V HA 0.192 4.315 4.120 0.005 0.000 0.272 125 V C 0.983 176.964 176.094 -0.188 0.000 1.043 125 V CA -0.290 61.948 62.300 -0.104 0.000 0.915 125 V CB 0.631 32.411 31.823 -0.072 0.000 0.988 125 V HN 0.951 nan 8.190 nan 0.000 0.466 126 H N 4.521 123.569 119.070 -0.038 0.000 2.476 126 H HA 0.368 4.927 4.556 0.005 0.000 0.292 126 H C -0.119 175.189 175.328 -0.033 0.000 1.019 126 H CA 0.575 56.605 56.048 -0.029 0.000 1.330 126 H CB 0.996 30.741 29.762 -0.029 0.000 1.451 126 H HN 0.327 nan 8.280 nan 0.000 0.535 127 L N 1.195 122.462 121.223 0.073 0.000 2.505 127 L HA 0.225 4.568 4.340 0.005 0.000 0.266 127 L C -0.268 176.595 176.870 -0.012 0.000 0.954 127 L CA -0.506 54.343 54.840 0.015 0.000 0.852 127 L CB 2.726 44.785 42.059 0.001 0.000 1.282 127 L HN -0.047 nan 8.230 nan 0.000 0.403 128 S N 0.476 116.164 115.700 -0.020 0.000 2.584 128 S HA 0.068 4.541 4.470 0.005 0.000 0.270 128 S C 0.104 174.682 174.600 -0.038 0.000 1.346 128 S CA -0.484 57.701 58.200 -0.026 0.000 1.018 128 S CB 1.062 64.251 63.200 -0.019 0.000 0.899 128 S HN 0.685 nan 8.310 nan 0.000 0.542 129 c N 2.373 120.952 118.600 -0.035 0.000 2.634 129 c HA 0.166 4.739 4.570 0.005 0.000 0.417 129 c C 0.522 174.594 174.090 -0.030 0.000 1.334 129 c CA 0.140 56.440 56.329 -0.048 0.000 1.829 129 c CB -1.060 41.455 42.510 0.007 0.000 2.665 129 c HN 0.771 nan 8.230 nan 0.000 0.614 130 Q N 1.958 121.728 119.800 -0.051 0.000 2.418 130 Q HA 0.237 4.580 4.340 0.005 0.000 0.276 130 Q C 0.868 176.887 176.000 0.031 0.000 1.081 130 Q CA -0.652 55.140 55.803 -0.019 0.000 0.864 130 Q CB 1.093 29.806 28.738 -0.041 0.000 1.384 130 Q HN 0.834 nan 8.270 nan 0.000 0.467 131 E N 0.619 120.837 120.200 0.029 0.000 2.160 131 E HA -0.202 4.151 4.350 0.005 0.000 0.195 131 E C 0.259 176.921 176.600 0.104 0.000 0.991 131 E CA 1.381 57.812 56.400 0.052 0.000 0.810 131 E CB 0.295 30.000 29.700 0.009 0.000 0.742 131 E HN 0.304 nan 8.360 nan 0.000 0.466 132 K N -0.100 120.349 120.400 0.083 0.000 2.478 132 K HA 0.110 4.433 4.320 0.005 0.000 0.205 132 K C -0.402 176.270 176.600 0.119 0.000 1.033 132 K CA -0.132 56.241 56.287 0.144 0.000 1.091 132 K CB 0.945 33.489 32.500 0.073 0.000 0.844 132 K HN 0.144 nan 8.250 nan 0.000 0.507 133 Q N -0.411 119.356 119.800 -0.056 0.000 2.426 133 Q HA 0.259 4.602 4.340 0.005 0.000 0.278 133 Q C -1.440 174.086 176.000 -0.789 0.000 1.007 133 Q CA -1.011 54.559 55.803 -0.388 0.000 0.850 133 Q CB 0.999 29.614 28.738 -0.205 0.000 1.427 133 Q HN -0.172 nan 8.270 nan 0.000 0.391 134 N N 0.658 118.605 118.700 -1.254 0.000 2.326 134 N HA 0.195 4.938 4.740 0.005 0.000 0.239 134 N C -0.732 174.559 175.510 -0.364 0.000 1.301 134 N CA 0.326 52.825 53.050 -0.919 0.000 0.909 134 N CB 0.986 39.074 38.487 -0.665 0.000 1.156 134 N HN 0.678 nan 8.380 nan 0.000 0.462 135 T N 0.520 114.956 114.554 -0.198 0.000 2.926 135 T HA 0.137 4.490 4.350 0.005 0.000 0.307 135 T C -0.080 174.566 174.700 -0.090 0.000 1.059 135 T CA -0.252 61.788 62.100 -0.100 0.000 1.122 135 T CB 0.409 69.247 68.868 -0.049 0.000 0.972 135 T HN 0.159 nan 8.240 nan 0.000 0.545 136 V N 3.090 122.976 119.914 -0.046 0.000 2.348 136 V HA 0.354 4.477 4.120 0.005 0.000 0.270 136 V C 0.270 176.398 176.094 0.057 0.000 1.037 136 V CA -0.672 61.613 62.300 -0.026 0.000 0.872 136 V CB 0.568 32.377 31.823 -0.023 0.000 1.002 136 V HN 1.106 nan 8.190 nan 0.000 0.464 137 c N 5.516 124.135 118.600 0.031 0.000 2.563 137 c HA 0.916 5.489 4.570 0.005 0.000 0.314 137 c C 0.261 174.382 174.090 0.053 0.000 1.199 137 c CA -0.073 56.295 56.329 0.066 0.000 1.564 137 c CB 1.299 43.801 42.510 -0.015 0.000 2.173 137 c HN 0.969 nan 8.230 nan 0.000 0.485 138 T N 2.659 117.275 114.554 0.103 0.000 2.876 138 T HA 0.648 5.001 4.350 0.005 0.000 0.289 138 T C -0.298 174.399 174.700 -0.004 0.000 1.014 138 T CA -0.532 61.612 62.100 0.072 0.000 0.986 138 T CB 0.612 69.572 68.868 0.153 0.000 1.021 138 T HN 0.857 nan 8.240 nan 0.000 0.458 139 c N 2.396 120.997 118.600 0.002 0.000 2.459 139 c HA 0.467 5.039 4.570 0.005 0.000 0.374 139 c C 1.069 175.199 174.090 0.067 0.000 1.241 139 c CA -0.663 55.639 56.329 -0.045 0.000 2.352 139 c CB -0.824 41.716 42.510 0.051 0.000 2.490 139 c HN 0.954 nan 8.230 nan 0.000 0.583 140 H N 0.213 119.331 119.070 0.081 0.000 2.671 140 H HA 0.383 4.942 4.556 0.005 0.000 0.372 140 H C 0.690 176.176 175.328 0.264 0.000 1.227 140 H CA -0.124 56.006 56.048 0.137 0.000 1.426 140 H CB 0.496 30.316 29.762 0.096 0.000 1.480 140 H HN 0.875 nan 8.280 nan 0.000 0.611 141 A N 0.912 123.937 122.820 0.340 0.000 2.540 141 A HA 0.341 4.663 4.320 0.005 0.000 0.239 141 A C 1.420 179.153 177.584 0.248 0.000 1.061 141 A CA 0.618 52.793 52.037 0.230 0.000 0.758 141 A CB -0.895 18.186 19.000 0.134 0.000 0.991 141 A HN 1.060 nan 8.150 nan 0.000 0.502 142 G N 0.263 109.135 108.800 0.120 0.000 2.176 142 G HA2 -0.166 3.797 3.960 0.005 0.000 0.232 142 G HA3 -0.166 3.797 3.960 0.005 0.000 0.232 142 G C -0.146 174.526 174.900 -0.379 0.000 0.986 142 G CA 0.327 45.360 45.100 -0.112 0.000 0.643 142 G HN 0.890 nan 8.290 nan 0.000 0.522 143 F N -0.496 119.535 119.950 0.136 0.000 2.626 143 F HA 0.781 5.311 4.527 0.005 0.000 0.311 143 F C -0.168 175.751 175.800 0.198 0.000 1.088 143 F CA -1.348 56.721 58.000 0.114 0.000 0.949 143 F CB 1.787 40.802 39.000 0.026 0.000 1.322 143 F HN 0.229 nan 8.300 nan 0.000 0.461 144 F N 1.044 121.119 119.950 0.208 0.000 2.561 144 F HA 0.699 5.229 4.527 0.005 0.000 0.313 144 F C -1.665 174.190 175.800 0.092 0.000 1.126 144 F CA -1.495 56.573 58.000 0.114 0.000 0.918 144 F CB 0.839 39.878 39.000 0.065 0.000 1.199 144 F HN 0.296 nan 8.300 nan 0.000 0.444 145 L N 4.737 126.044 121.223 0.141 0.000 2.418 145 L HA 0.597 4.940 4.340 0.005 0.000 0.274 145 L C -0.385 176.528 176.870 0.071 0.000 1.135 145 L CA 0.425 55.287 54.840 0.037 0.000 0.870 145 L CB 0.044 42.127 42.059 0.042 0.000 1.154 145 L HN 0.870 nan 8.230 nan 0.000 0.462 146 R N 3.161 123.649 120.500 -0.020 0.000 2.579 146 R HA 0.322 4.665 4.340 0.005 0.000 0.260 146 R C -0.451 175.845 176.300 -0.005 0.000 1.103 146 R CA -0.257 55.863 56.100 0.032 0.000 0.942 146 R CB 0.715 31.076 30.300 0.102 0.000 1.251 146 R HN 0.547 nan 8.270 nan 0.000 0.450 147 E N 2.830 123.046 120.200 0.027 0.000 2.389 147 E HA -0.269 4.084 4.350 0.005 0.000 0.243 147 E C -0.515 176.096 176.600 0.018 0.000 1.154 147 E CA 1.363 57.779 56.400 0.027 0.000 0.723 147 E CB -1.356 28.358 29.700 0.022 0.000 1.261 147 E HN 0.821 nan 8.360 nan 0.000 0.390 148 N N -0.958 117.751 118.700 0.016 0.000 2.878 148 N HA -0.212 4.531 4.740 0.005 0.000 0.247 148 N C -1.074 174.429 175.510 -0.013 0.000 1.021 148 N CA 1.993 55.052 53.050 0.015 0.000 0.873 148 N CB -0.387 38.129 38.487 0.049 0.000 1.128 148 N HN 0.718 nan 8.380 nan 0.000 0.571 149 E N -1.286 118.891 120.200 -0.039 0.000 2.429 149 E HA 0.483 4.836 4.350 0.005 0.000 0.276 149 E C -0.893 175.640 176.600 -0.112 0.000 0.953 149 E CA -0.799 55.558 56.400 -0.072 0.000 0.787 149 E CB 1.346 31.005 29.700 -0.067 0.000 1.307 149 E HN 0.101 nan 8.360 nan 0.000 0.458 150 c N 2.101 120.621 118.600 -0.134 0.000 2.256 150 c HA 0.320 4.893 4.570 0.005 0.000 0.333 150 c C 0.217 174.257 174.090 -0.083 0.000 1.183 150 c CA -0.623 55.625 56.329 -0.136 0.000 1.692 150 c CB -0.891 41.477 42.510 -0.237 0.000 2.274 150 c HN 0.326 nan 8.230 nan 0.000 0.509 151 V N 4.137 123.893 119.914 -0.264 0.000 2.546 151 V HA 0.258 4.381 4.120 0.005 0.000 0.284 151 V C 0.735 176.736 176.094 -0.155 0.000 1.050 151 V CA 0.048 62.135 62.300 -0.356 0.000 0.981 151 V CB 1.716 33.003 31.823 -0.893 0.000 0.990 151 V HN 0.903 nan 8.190 nan 0.000 0.474 152 S N 2.827 118.539 115.700 0.020 0.000 2.549 152 S HA -0.029 4.444 4.470 0.005 0.000 0.286 152 S C 1.180 175.774 174.600 -0.010 0.000 1.314 152 S CA -0.528 57.585 58.200 -0.146 0.000 1.062 152 S CB 0.272 63.411 63.200 -0.103 0.000 0.865 152 S HN 0.875 nan 8.310 nan 0.000 0.498 153 c N 3.740 122.311 118.600 -0.049 0.000 2.485 153 c HA -0.000 4.573 4.570 0.005 0.000 0.283 153 c C 2.640 176.773 174.090 0.072 0.000 1.478 153 c CA 0.762 57.173 56.329 0.137 0.000 1.741 153 c CB -2.202 40.324 42.510 0.027 0.000 1.675 153 c HN 0.988 nan 8.230 nan 0.000 0.573 154 S N 0.811 116.520 115.700 0.014 0.000 2.489 154 S HA -0.047 4.426 4.470 0.005 0.000 0.228 154 S C 1.292 175.927 174.600 0.057 0.000 0.995 154 S CA 0.886 59.094 58.200 0.013 0.000 0.934 154 S CB -0.427 62.765 63.200 -0.014 0.000 0.771 154 S HN 0.721 nan 8.310 nan 0.000 0.522 155 N N 0.592 119.366 118.700 0.123 0.000 2.353 155 N HA 0.101 4.844 4.740 0.005 0.000 0.185 155 N C 0.299 175.937 175.510 0.214 0.000 1.098 155 N CA 0.140 53.283 53.050 0.156 0.000 0.872 155 N CB 0.225 38.805 38.487 0.156 0.000 0.970 155 N HN 0.438 nan 8.380 nan 0.000 0.467 156 c N 3.375 122.100 118.600 0.208 0.000 2.648 156 c HA 0.186 4.759 4.570 0.005 0.000 0.415 156 c C 0.385 174.460 174.090 -0.025 0.000 1.366 156 c CA -0.255 56.075 56.329 0.001 0.000 1.756 156 c CB -1.345 41.059 42.510 -0.177 0.000 2.549 156 c HN 0.361 nan 8.230 nan 0.000 0.597 157 K N 4.646 125.019 120.400 -0.045 0.000 2.477 157 K HA 0.463 4.786 4.320 0.005 0.000 0.255 157 K C -1.086 175.482 176.600 -0.053 0.000 0.952 157 K CA -0.894 55.376 56.287 -0.029 0.000 0.826 157 K CB 1.221 33.723 32.500 0.004 0.000 1.331 157 K HN 0.651 nan 8.250 nan 0.000 0.437 158 K N 0.782 121.158 120.400 -0.041 0.000 2.489 158 K HA -0.032 4.291 4.320 0.005 0.000 0.278 158 K C -0.505 176.074 176.600 -0.034 0.000 1.000 158 K CA 1.134 57.395 56.287 -0.043 0.000 1.012 158 K CB 0.090 32.572 32.500 -0.030 0.000 0.903 158 K HN 0.822 nan 8.250 nan 0.000 0.485 159 S N 1.540 117.217 115.700 -0.039 0.000 2.765 159 S HA -0.153 4.320 4.470 0.005 0.000 0.266 159 S C 0.216 174.802 174.600 -0.024 0.000 1.302 159 S CA 0.765 58.949 58.200 -0.026 0.000 1.274 159 S CB -1.212 61.980 63.200 -0.012 0.000 1.559 159 S HN 0.686 nan 8.310 nan 0.000 0.658 160 L N 2.053 123.249 121.223 -0.046 0.000 2.640 160 L HA 0.392 4.735 4.340 0.005 0.000 0.230 160 L C 0.347 177.167 176.870 -0.083 0.000 1.123 160 L CA 1.119 55.938 54.840 -0.035 0.000 0.900 160 L CB -0.710 41.335 42.059 -0.023 0.000 1.146 160 L HN 0.341 nan 8.230 nan 0.000 0.484 161 E N -0.946 119.193 120.200 -0.101 0.000 2.291 161 E HA -0.278 4.075 4.350 0.005 0.000 0.181 161 E C 0.633 177.106 176.600 -0.211 0.000 1.480 161 E CA 0.538 56.872 56.400 -0.109 0.000 0.674 161 E CB -2.069 27.603 29.700 -0.046 0.000 1.108 161 E HN 0.669 nan 8.360 nan 0.000 0.357 162 c N -3.546 114.868 118.600 -0.311 0.000 4.405 162 c HA 0.134 4.707 4.570 0.005 0.000 0.362 162 c C 2.158 176.050 174.090 -0.330 0.000 1.885 162 c CA 0.158 56.191 56.329 -0.494 0.000 1.776 162 c CB -0.282 41.469 42.510 -1.265 0.000 2.989 162 c HN 0.492 nan 8.230 nan 0.000 0.612 163 T N 2.035 116.460 114.554 -0.216 0.000 2.624 163 T HA -0.270 4.083 4.350 0.005 0.000 0.268 163 T C 1.806 176.450 174.700 -0.094 0.000 1.041 163 T CA 2.465 64.483 62.100 -0.136 0.000 1.159 163 T CB -0.263 68.548 68.868 -0.095 0.000 0.863 163 T HN 0.719 nan 8.240 nan 0.000 0.434 164 K N 0.542 120.896 120.400 -0.077 0.000 2.097 164 K HA 0.032 4.355 4.320 0.005 0.000 0.206 164 K C 2.221 178.800 176.600 -0.035 0.000 1.049 164 K CA 0.903 57.163 56.287 -0.046 0.000 0.933 164 K CB -0.253 32.226 32.500 -0.034 0.000 0.717 164 K HN 0.320 nan 8.250 nan 0.000 0.442 165 L N 0.168 121.362 121.223 -0.049 0.000 2.275 165 L HA -0.164 4.179 4.340 0.005 0.000 0.215 165 L C 1.922 178.798 176.870 0.010 0.000 1.119 165 L CA 0.476 55.312 54.840 -0.007 0.000 0.790 165 L CB -0.114 41.947 42.059 0.004 0.000 0.919 165 L HN 0.299 nan 8.230 nan 0.000 0.443 166 c N -0.453 118.127 118.600 -0.034 0.000 2.791 166 c HA 0.248 4.821 4.570 0.005 0.000 0.270 166 c C 1.275 175.357 174.090 -0.013 0.000 1.257 166 c CA -0.885 55.436 56.329 -0.014 0.000 1.699 166 c CB -0.964 41.518 42.510 -0.047 0.000 1.904 166 c HN 0.200 nan 8.230 nan 0.000 0.603 167 L N 1.790 123.006 121.223 -0.013 0.000 2.439 167 L HA 0.253 4.595 4.340 0.005 0.000 0.269 167 L C -1.372 175.499 176.870 0.002 0.000 1.179 167 L CA -1.091 53.744 54.840 -0.010 0.000 0.828 167 L CB -0.046 42.007 42.059 -0.011 0.000 1.106 167 L HN 0.080 nan 8.230 nan 0.000 0.467 168 P HA 0.000 nan 4.420 nan 0.000 0.216 168 P CA 0.000 63.103 63.100 0.005 0.000 0.800 168 P CB 0.000 31.701 31.700 0.001 0.000 0.726