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 1rx3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 I N 2.801 123.440 120.570 0.116 0.000 2.396 2 I HA 0.458 4.629 4.170 0.002 0.000 0.292 2 I C -0.253 175.965 176.117 0.169 0.000 0.999 2 I CA -0.115 61.269 61.300 0.140 0.000 1.310 2 I CB 1.997 40.124 38.000 0.212 0.000 1.404 2 I HN 0.592 nan 8.210 nan 0.000 0.496 3 S N 6.247 122.041 115.700 0.155 0.000 2.526 3 S HA 0.632 5.103 4.470 0.002 0.000 0.293 3 S C -0.766 173.954 174.600 0.200 0.000 1.092 3 S CA -0.629 57.706 58.200 0.225 0.000 0.980 3 S CB 1.772 65.200 63.200 0.380 0.000 1.048 3 S HN 0.208 nan 8.310 nan 0.000 0.483 4 L N 2.608 123.972 121.223 0.235 0.000 2.307 4 L HA 0.572 4.913 4.340 0.002 0.000 0.282 4 L C -0.346 176.687 176.870 0.272 0.000 1.051 4 L CA -0.127 54.865 54.840 0.254 0.000 0.804 4 L CB 0.988 43.192 42.059 0.241 0.000 1.197 4 L HN 0.652 nan 8.230 nan 0.000 0.431 5 I N 3.051 123.797 120.570 0.293 0.000 2.418 5 I HA 0.801 4.973 4.170 0.002 0.000 0.287 5 I C -0.887 175.426 176.117 0.327 0.000 1.008 5 I CA -0.174 61.277 61.300 0.252 0.000 1.104 5 I CB 1.194 39.222 38.000 0.047 0.000 1.264 5 I HN 0.737 nan 8.210 nan 0.000 0.438 6 A N 5.431 128.372 122.820 0.201 0.000 2.612 6 A HA 0.872 5.194 4.320 0.002 0.000 0.293 6 A C -1.676 175.952 177.584 0.073 0.000 1.075 6 A CA -0.514 51.623 52.037 0.167 0.000 0.680 6 A CB 1.619 20.569 19.000 -0.083 0.000 1.279 6 A HN 0.850 nan 8.150 nan 0.000 0.411 7 A N 0.867 123.771 122.820 0.140 0.000 2.285 7 A HA 0.684 5.005 4.320 0.002 0.000 0.310 7 A C -1.289 176.301 177.584 0.010 0.000 1.266 7 A CA -0.249 51.846 52.037 0.097 0.000 0.832 7 A CB 0.018 19.199 19.000 0.302 0.000 1.163 7 A HN 0.790 nan 8.150 nan 0.000 0.499 8 L N 1.880 122.993 121.223 -0.183 0.000 2.346 8 L HA 0.785 5.127 4.340 0.002 0.000 0.276 8 L C 0.688 177.394 176.870 -0.273 0.000 1.006 8 L CA 0.023 54.766 54.840 -0.162 0.000 0.817 8 L CB 1.482 43.459 42.059 -0.138 0.000 1.272 8 L HN 0.804 nan 8.230 nan 0.000 0.421 9 A N 2.259 124.920 122.820 -0.265 0.000 2.420 9 A HA 0.764 5.086 4.320 0.002 0.000 0.291 9 A C -0.383 177.135 177.584 -0.110 0.000 1.228 9 A CA -0.689 51.163 52.037 -0.309 0.000 0.933 9 A CB 0.480 19.309 19.000 -0.285 0.000 1.428 9 A HN 0.376 nan 8.150 nan 0.000 0.493 10 V N 1.614 121.470 119.914 -0.096 0.000 2.644 10 V HA 0.069 4.190 4.120 0.002 0.000 0.305 10 V C 0.109 176.223 176.094 0.034 0.000 1.053 10 V CA 1.562 63.845 62.300 -0.028 0.000 1.186 10 V CB -0.210 31.596 31.823 -0.029 0.000 0.895 10 V HN 0.942 nan 8.190 nan 0.000 0.490 11 D N 3.042 123.476 120.400 0.057 0.000 2.907 11 D HA -0.199 4.442 4.640 0.002 0.000 0.226 11 D C 0.937 177.365 176.300 0.214 0.000 1.141 11 D CA 1.071 55.140 54.000 0.115 0.000 0.779 11 D CB -0.843 40.030 40.800 0.122 0.000 1.095 11 D HN 0.923 nan 8.370 nan 0.000 0.430 12 R N -3.238 117.368 120.500 0.177 0.000 3.863 12 R HA -0.226 4.116 4.340 0.002 0.000 0.313 12 R C 0.046 176.491 176.300 0.242 0.000 1.202 12 R CA 0.902 57.149 56.100 0.245 0.000 0.852 12 R CB -2.166 28.337 30.300 0.338 0.000 1.292 12 R HN 0.243 nan 8.270 nan 0.000 0.519 13 V N 2.037 122.014 119.914 0.105 0.000 2.572 13 V HA 0.069 4.191 4.120 0.002 0.000 0.291 13 V C 1.784 177.945 176.094 0.111 0.000 1.039 13 V CA 0.926 63.183 62.300 -0.073 0.000 1.055 13 V CB 0.964 32.761 31.823 -0.043 0.000 0.969 13 V HN 0.370 nan 8.190 nan 0.000 0.482 14 I N 1.585 122.230 120.570 0.125 0.000 4.456 14 I HA 0.708 4.879 4.170 0.002 0.000 0.329 14 I C 0.766 177.009 176.117 0.210 0.000 1.313 14 I CA 0.245 61.719 61.300 0.290 0.000 1.205 14 I CB 0.723 38.926 38.000 0.340 0.000 1.179 14 I HN 0.623 nan 8.210 nan 0.000 0.419 15 G N 1.447 110.289 108.800 0.070 0.000 2.623 15 G HA2 0.637 4.598 3.960 0.002 0.000 0.290 15 G HA3 0.637 4.598 3.960 0.002 0.000 0.290 15 G C -1.855 173.015 174.900 -0.050 0.000 1.437 15 G CA -0.624 44.460 45.100 -0.027 0.000 0.798 15 G HN 0.050 nan 8.290 nan 0.000 0.488 16 M N 0.691 120.243 119.600 -0.081 0.000 2.238 16 M HA 0.516 4.997 4.480 0.002 0.000 0.278 16 M C -0.271 175.986 176.300 -0.072 0.000 1.040 16 M CA -0.154 55.109 55.300 -0.061 0.000 0.969 16 M CB 1.128 33.701 32.600 -0.045 0.000 1.694 16 M HN 0.810 nan 8.290 nan 0.000 0.472 17 E N 3.324 123.488 120.200 -0.060 0.000 2.297 17 E HA -0.365 3.987 4.350 0.002 0.000 0.228 17 E C -0.314 176.237 176.600 -0.082 0.000 1.213 17 E CA 1.020 57.380 56.400 -0.066 0.000 0.712 17 E CB -1.459 28.209 29.700 -0.053 0.000 1.202 17 E HN 1.019 nan 8.360 nan 0.000 0.376 18 N N -2.209 116.435 118.700 -0.094 0.000 2.776 18 N HA -0.274 4.468 4.740 0.002 0.000 0.250 18 N C -0.569 174.879 175.510 -0.104 0.000 1.112 18 N CA 0.674 53.669 53.050 -0.092 0.000 0.733 18 N CB -0.542 37.896 38.487 -0.081 0.000 1.097 18 N HN 0.478 nan 8.380 nan 0.000 0.558 19 A N -0.054 122.689 122.820 -0.129 0.000 2.588 19 A HA 0.755 5.077 4.320 0.002 0.000 0.290 19 A C -0.836 176.586 177.584 -0.270 0.000 1.136 19 A CA -0.576 51.353 52.037 -0.181 0.000 0.681 19 A CB 1.151 20.049 19.000 -0.170 0.000 1.282 19 A HN 0.138 nan 8.150 nan 0.000 0.421 20 M N 1.407 120.760 119.600 -0.412 0.000 2.149 20 M HA 0.313 4.795 4.480 0.002 0.000 0.342 20 M C -1.826 174.005 176.300 -0.782 0.000 1.068 20 M CA -1.633 53.185 55.300 -0.803 0.000 0.991 20 M CB 1.637 33.658 32.600 -0.965 0.000 1.596 20 M HN 0.480 nan 8.290 nan 0.000 0.439 21 P HA -0.084 nan 4.420 nan 0.000 0.215 21 P C -0.254 176.941 177.300 -0.176 0.000 1.157 21 P CA 1.067 64.005 63.100 -0.271 0.000 0.859 21 P CB -0.078 31.607 31.700 -0.025 0.000 0.786 22 W N 1.084 122.392 121.300 0.014 0.000 2.030 22 W HA 0.376 5.038 4.660 0.002 0.000 0.360 22 W C -0.133 176.395 176.519 0.015 0.000 1.370 22 W CA -0.710 56.664 57.345 0.049 0.000 1.433 22 W CB -0.514 28.985 29.460 0.065 0.000 1.204 22 W HN -0.166 nan 8.180 nan 0.000 0.649 23 N N 1.103 119.981 118.700 0.296 0.000 2.540 23 N HA 0.338 5.080 4.740 0.002 0.000 0.275 23 N C -1.977 173.665 175.510 0.220 0.000 1.053 23 N CA -0.504 52.639 53.050 0.155 0.000 0.876 23 N CB 0.676 39.185 38.487 0.037 0.000 1.284 23 N HN 0.620 nan 8.380 nan 0.000 0.518 24 L N 5.199 126.567 121.223 0.243 0.000 2.442 24 L HA 0.431 4.772 4.340 0.002 0.000 0.261 24 L C -1.714 175.166 176.870 0.016 0.000 1.000 24 L CA -1.777 53.104 54.840 0.070 0.000 0.882 24 L CB 1.992 44.037 42.059 -0.023 0.000 1.207 24 L HN 0.500 nan 8.230 nan 0.000 0.443 25 P HA -0.150 nan 4.420 nan 0.000 0.218 25 P C 1.412 178.726 177.300 0.022 0.000 1.148 25 P CA 0.999 64.109 63.100 0.016 0.000 0.822 25 P CB 0.429 32.140 31.700 0.018 0.000 0.784 26 A N -0.362 122.429 122.820 -0.048 0.000 2.015 26 A HA -0.203 4.119 4.320 0.002 0.000 0.219 26 A C 2.119 179.785 177.584 0.136 0.000 1.163 26 A CA 1.935 53.987 52.037 0.024 0.000 0.646 26 A CB -1.444 17.500 19.000 -0.094 0.000 0.806 26 A HN 0.160 nan 8.150 nan 0.000 0.448 27 D N -0.320 120.113 120.400 0.056 0.000 2.123 27 D HA -0.087 4.554 4.640 0.002 0.000 0.200 27 D C 1.830 178.300 176.300 0.283 0.000 0.976 27 D CA 0.836 54.968 54.000 0.221 0.000 0.831 27 D CB -0.113 40.789 40.800 0.170 0.000 0.974 27 D HN 0.338 nan 8.370 nan 0.000 0.469 28 L N 0.174 121.505 121.223 0.180 0.000 2.083 28 L HA -0.114 4.227 4.340 0.002 0.000 0.209 28 L C 2.517 179.515 176.870 0.214 0.000 1.083 28 L CA 1.195 56.137 54.840 0.169 0.000 0.752 28 L CB -0.791 41.313 42.059 0.075 0.000 0.899 28 L HN 0.134 nan 8.230 nan 0.000 0.433 29 A N 0.158 123.081 122.820 0.171 0.000 1.845 29 A HA -0.276 4.046 4.320 0.002 0.000 0.215 29 A C 2.148 179.818 177.584 0.144 0.000 1.195 29 A CA 1.701 53.822 52.037 0.140 0.000 0.616 29 A CB -1.168 17.915 19.000 0.138 0.000 0.832 29 A HN 0.695 nan 8.150 nan 0.000 0.443 30 W N 0.252 121.496 121.300 -0.093 0.000 2.402 30 W HA -0.194 4.467 4.660 0.002 0.000 0.286 30 W C 1.790 178.214 176.519 -0.158 0.000 1.221 30 W CA 1.671 58.866 57.345 -0.250 0.000 1.257 30 W CB -0.640 28.428 29.460 -0.653 0.000 1.120 30 W HN 0.409 nan 8.180 nan 0.000 0.551 31 F N 2.635 122.596 119.950 0.018 0.000 2.075 31 F HA -0.153 4.376 4.527 0.003 0.000 0.297 31 F C 2.624 178.300 175.800 -0.207 0.000 1.113 31 F CA 3.014 60.952 58.000 -0.104 0.000 1.218 31 F CB -0.974 38.050 39.000 0.041 0.000 0.984 31 F HN -0.203 nan 8.300 nan 0.000 0.472 32 K N 0.722 121.145 120.400 0.038 0.000 2.103 32 K HA -0.270 4.052 4.320 0.002 0.000 0.207 32 K C 2.535 178.960 176.600 -0.291 0.000 1.048 32 K CA 1.647 57.864 56.287 -0.117 0.000 0.930 32 K CB -0.443 32.097 32.500 0.067 0.000 0.716 32 K HN 0.363 nan 8.250 nan 0.000 0.444 33 R N 0.510 120.839 120.500 -0.285 0.000 2.091 33 R HA -0.120 4.222 4.340 0.002 0.000 0.238 33 R C 1.595 177.615 176.300 -0.467 0.000 1.136 33 R CA 1.742 57.647 56.100 -0.325 0.000 0.959 33 R CB -0.210 29.920 30.300 -0.282 0.000 0.856 33 R HN 0.328 nan 8.270 nan 0.000 0.437 34 N N -0.259 118.025 118.700 -0.693 0.000 2.354 34 N HA -0.094 4.647 4.740 0.002 0.000 0.179 34 N C 1.531 176.613 175.510 -0.714 0.000 1.021 34 N CA 1.835 54.392 53.050 -0.823 0.000 0.887 34 N CB 0.127 37.870 38.487 -1.239 0.000 0.974 34 N HN 0.466 nan 8.380 nan 0.000 0.437 35 T N -1.959 112.174 114.554 -0.702 0.000 3.022 35 T HA 0.179 4.531 4.350 0.002 0.000 0.250 35 T C 0.789 175.260 174.700 -0.381 0.000 1.060 35 T CA -0.374 61.375 62.100 -0.585 0.000 1.013 35 T CB -0.055 68.321 68.868 -0.820 0.000 0.982 35 T HN -0.081 nan 8.240 nan 0.000 0.508 36 L N 2.929 123.951 121.223 -0.334 0.000 2.525 36 L HA 0.195 4.537 4.340 0.002 0.000 0.278 36 L C 0.096 176.860 176.870 -0.177 0.000 1.218 36 L CA 1.195 55.907 54.840 -0.214 0.000 0.878 36 L CB -0.188 41.767 42.059 -0.174 0.000 1.127 36 L HN 0.276 nan 8.230 nan 0.000 0.492 37 D N 1.393 121.714 120.400 -0.133 0.000 3.077 37 D HA -0.188 4.453 4.640 0.002 0.000 0.212 37 D C -0.417 175.815 176.300 -0.113 0.000 1.125 37 D CA 1.235 55.170 54.000 -0.108 0.000 0.970 37 D CB -0.701 40.040 40.800 -0.099 0.000 1.110 37 D HN 0.669 nan 8.370 nan 0.000 0.419 38 K N -0.523 119.795 120.400 -0.138 0.000 2.433 38 K HA 0.644 4.965 4.320 0.002 0.000 0.252 38 K C -2.846 173.677 176.600 -0.128 0.000 1.015 38 K CA -1.762 54.447 56.287 -0.131 0.000 0.860 38 K CB 2.107 34.510 32.500 -0.160 0.000 1.359 38 K HN -0.230 nan 8.250 nan 0.000 0.452 39 P HA 0.090 nan 4.420 nan 0.000 0.279 39 P C -0.966 176.256 177.300 -0.129 0.000 1.239 39 P CA -0.584 62.449 63.100 -0.110 0.000 0.789 39 P CB 0.871 32.516 31.700 -0.091 0.000 0.933 40 V N 1.735 121.573 119.914 -0.126 0.000 2.487 40 V HA 0.569 4.690 4.120 0.002 0.000 0.298 40 V C -0.348 175.660 176.094 -0.144 0.000 1.028 40 V CA -0.799 61.426 62.300 -0.125 0.000 0.860 40 V CB 1.183 32.961 31.823 -0.076 0.000 0.991 40 V HN 0.281 nan 8.190 nan 0.000 0.427 41 I N 6.853 127.313 120.570 -0.183 0.000 2.428 41 I HA 0.700 4.872 4.170 0.002 0.000 0.296 41 I C 0.174 176.173 176.117 -0.197 0.000 0.985 41 I CA -0.409 60.757 61.300 -0.223 0.000 1.260 41 I CB 1.671 39.465 38.000 -0.345 0.000 1.389 41 I HN 0.923 nan 8.210 nan 0.000 0.484 42 M N 3.945 123.448 119.600 -0.161 0.000 2.534 42 M HA 0.641 5.123 4.480 0.002 0.000 0.280 42 M C -0.839 175.411 176.300 -0.083 0.000 1.217 42 M CA -0.656 54.574 55.300 -0.117 0.000 0.893 42 M CB 1.865 34.434 32.600 -0.052 0.000 1.730 42 M HN 0.526 nan 8.290 nan 0.000 0.483 43 G N 1.125 109.897 108.800 -0.046 0.000 2.562 43 G HA2 0.298 4.260 3.960 0.002 0.000 0.275 43 G HA3 0.298 4.260 3.960 0.002 0.000 0.275 43 G C 0.319 175.233 174.900 0.024 0.000 1.196 43 G CA -0.577 44.517 45.100 -0.009 0.000 0.908 43 G HN 0.927 nan 8.290 nan 0.000 0.524 44 R N -0.675 119.826 120.500 0.001 0.000 2.103 44 R HA -0.141 4.200 4.340 0.002 0.000 0.242 44 R C 2.137 178.505 176.300 0.112 0.000 1.142 44 R CA 2.057 58.198 56.100 0.069 0.000 0.960 44 R CB -0.573 29.745 30.300 0.030 0.000 0.858 44 R HN 0.820 nan 8.270 nan 0.000 0.439 45 H N -1.309 117.839 119.070 0.130 0.000 2.299 45 H HA -0.027 4.530 4.556 0.002 0.000 0.302 45 H C 2.136 177.497 175.328 0.055 0.000 1.078 45 H CA 1.962 58.058 56.048 0.079 0.000 1.323 45 H CB -0.179 29.609 29.762 0.044 0.000 1.381 45 H HN 0.182 nan 8.280 nan 0.000 0.498 46 T N 0.969 115.629 114.554 0.177 0.000 2.665 46 T HA -0.264 4.088 4.350 0.002 0.000 0.268 46 T C 1.736 176.507 174.700 0.117 0.000 1.035 46 T CA 1.449 63.605 62.100 0.093 0.000 1.151 46 T CB -0.544 68.348 68.868 0.039 0.000 0.862 46 T HN 0.587 nan 8.240 nan 0.000 0.438 47 W N 1.994 123.265 121.300 -0.049 0.000 2.342 47 W HA -0.176 4.485 4.660 0.002 0.000 0.297 47 W C 1.748 178.253 176.519 -0.023 0.000 1.213 47 W CA 1.246 58.551 57.345 -0.068 0.000 1.251 47 W CB -0.101 29.296 29.460 -0.104 0.000 1.136 47 W HN 0.419 nan 8.180 nan 0.000 0.526 48 E N 0.197 120.343 120.200 -0.091 0.000 2.107 48 E HA -0.202 4.149 4.350 0.002 0.000 0.191 48 E C 2.376 178.846 176.600 -0.216 0.000 0.982 48 E CA 1.807 58.060 56.400 -0.245 0.000 0.809 48 E CB -0.291 29.407 29.700 -0.002 0.000 0.756 48 E HN 0.215 nan 8.360 nan 0.000 0.459 49 S N 0.226 115.858 115.700 -0.114 0.000 2.522 49 S HA 0.009 4.480 4.470 0.002 0.000 0.227 49 S C 1.819 176.312 174.600 -0.178 0.000 0.986 49 S CA 0.272 58.395 58.200 -0.128 0.000 0.929 49 S CB -0.206 62.941 63.200 -0.087 0.000 0.769 49 S HN 0.174 nan 8.310 nan 0.000 0.529 50 I N 1.191 121.631 120.570 -0.217 0.000 2.852 50 I HA 0.182 4.353 4.170 0.002 0.000 0.264 50 I C 2.170 178.096 176.117 -0.319 0.000 1.179 50 I CA 0.492 61.659 61.300 -0.221 0.000 1.480 50 I CB -0.899 37.029 38.000 -0.121 0.000 1.111 50 I HN 0.503 nan 8.210 nan 0.000 0.441 51 G N 2.599 111.088 108.800 -0.519 0.000 2.200 51 G HA2 -0.324 3.638 3.960 0.002 0.000 0.267 51 G HA3 -0.324 3.638 3.960 0.002 0.000 0.267 51 G C 0.270 174.867 174.900 -0.505 0.000 0.993 51 G CA 1.017 45.797 45.100 -0.533 0.000 0.701 51 G HN 0.606 nan 8.290 nan 0.000 0.524 52 R N -2.531 117.651 120.500 -0.529 0.000 2.765 52 R HA 0.573 4.914 4.340 0.002 0.000 0.277 52 R C -3.505 172.897 176.300 0.169 0.000 1.028 52 R CA -1.756 54.244 56.100 -0.168 0.000 0.860 52 R CB -0.044 30.227 30.300 -0.048 0.000 1.270 52 R HN 0.031 nan 8.270 nan 0.000 0.484 53 P HA 0.253 nan 4.420 nan 0.000 0.279 53 P C -0.782 176.611 177.300 0.155 0.000 1.239 53 P CA -0.471 62.818 63.100 0.315 0.000 0.789 53 P CB 0.587 32.405 31.700 0.196 0.000 0.933 54 L N 5.194 126.494 121.223 0.129 0.000 2.281 54 L HA 0.359 4.701 4.340 0.002 0.000 0.285 54 L C -1.956 174.943 176.870 0.048 0.000 1.074 54 L CA -1.996 52.899 54.840 0.092 0.000 0.817 54 L CB 0.410 42.543 42.059 0.124 0.000 1.168 54 L HN 0.208 nan 8.230 nan 0.000 0.434 55 P HA 0.109 nan 4.420 nan 0.000 0.271 55 P C 0.791 178.087 177.300 -0.007 0.000 1.218 55 P CA 0.143 63.251 63.100 0.013 0.000 0.780 55 P CB 0.936 32.644 31.700 0.012 0.000 0.901 56 G N 1.396 110.184 108.800 -0.021 0.000 2.153 56 G HA2 -0.276 3.686 3.960 0.002 0.000 0.252 56 G HA3 -0.276 3.686 3.960 0.002 0.000 0.252 56 G C 0.027 174.893 174.900 -0.057 0.000 0.994 56 G CA -0.010 45.067 45.100 -0.039 0.000 0.698 56 G HN 0.644 nan 8.290 nan 0.000 0.521 57 R N -0.748 119.721 120.500 -0.051 0.000 2.651 57 R HA 0.516 4.857 4.340 0.002 0.000 0.278 57 R C -0.215 176.044 176.300 -0.067 0.000 1.010 57 R CA -0.955 55.104 56.100 -0.069 0.000 0.896 57 R CB 1.600 31.854 30.300 -0.077 0.000 1.211 57 R HN 0.127 nan 8.270 nan 0.000 0.456 58 K N 2.275 122.626 120.400 -0.082 0.000 2.349 58 K HA 0.145 4.467 4.320 0.002 0.000 0.289 58 K C -0.745 175.784 176.600 -0.119 0.000 1.064 58 K CA -0.056 56.176 56.287 -0.091 0.000 0.947 58 K CB 0.457 32.907 32.500 -0.085 0.000 1.007 58 K HN 0.548 nan 8.250 nan 0.000 0.478 59 N N 5.483 124.093 118.700 -0.150 0.000 2.419 59 N HA 0.209 4.950 4.740 0.002 0.000 0.264 59 N C -0.717 174.604 175.510 -0.315 0.000 1.031 59 N CA -0.265 52.657 53.050 -0.215 0.000 0.951 59 N CB 1.004 39.345 38.487 -0.242 0.000 1.101 59 N HN 0.393 nan 8.380 nan 0.000 0.488 60 I N 3.991 124.383 120.570 -0.296 0.000 2.389 60 I HA 0.362 4.533 4.170 0.002 0.000 0.288 60 I C -0.478 175.401 176.117 -0.397 0.000 0.999 60 I CA -0.744 60.361 61.300 -0.326 0.000 1.129 60 I CB 1.464 39.348 38.000 -0.193 0.000 1.288 60 I HN 0.258 nan 8.210 nan 0.000 0.444 61 I N 7.089 127.303 120.570 -0.593 0.000 2.378 61 I HA 0.375 4.546 4.170 0.002 0.000 0.291 61 I C -0.192 175.763 176.117 -0.269 0.000 0.992 61 I CA -0.753 60.191 61.300 -0.593 0.000 1.154 61 I CB 1.562 38.788 38.000 -1.289 0.000 1.315 61 I HN 0.430 nan 8.210 nan 0.000 0.448 62 L N 4.987 126.146 121.223 -0.107 0.000 2.260 62 L HA 0.436 4.777 4.340 0.002 0.000 0.289 62 L C 0.332 177.246 176.870 0.072 0.000 1.057 62 L CA 0.267 55.121 54.840 0.022 0.000 0.811 62 L CB 1.054 43.148 42.059 0.058 0.000 1.184 62 L HN 0.678 nan 8.230 nan 0.000 0.429 63 S N -0.013 115.766 115.700 0.131 0.000 2.537 63 S HA 0.241 4.713 4.470 0.002 0.000 0.271 63 S C 0.525 175.180 174.600 0.091 0.000 1.148 63 S CA -0.229 58.047 58.200 0.127 0.000 0.868 63 S CB 1.733 65.062 63.200 0.214 0.000 1.115 63 S HN 0.636 nan 8.310 nan 0.000 0.461 64 S N 2.210 117.939 115.700 0.048 0.000 2.496 64 S HA 0.160 4.632 4.470 0.002 0.000 0.224 64 S C 0.572 175.177 174.600 0.008 0.000 0.996 64 S CA 0.307 58.524 58.200 0.027 0.000 0.927 64 S CB -0.119 63.092 63.200 0.019 0.000 0.774 64 S HN 0.555 nan 8.310 nan 0.000 0.524 65 Q N 2.197 121.998 119.800 0.003 0.000 2.212 65 Q HA 0.565 4.906 4.340 0.002 0.000 0.238 65 Q C -2.659 173.278 176.000 -0.104 0.000 0.955 65 Q CA -2.138 53.635 55.803 -0.049 0.000 0.906 65 Q CB 0.520 29.220 28.738 -0.065 0.000 1.215 65 Q HN 0.178 nan 8.270 nan 0.000 0.478 66 P HA 0.157 nan 4.420 nan 0.000 0.274 66 P C -0.341 176.615 177.300 -0.573 0.000 1.231 66 P CA -0.281 62.665 63.100 -0.258 0.000 0.790 66 P CB 0.534 32.116 31.700 -0.195 0.000 0.951 67 G N 0.389 108.647 108.800 -0.902 0.000 2.664 67 G HA2 0.295 4.257 3.960 0.002 0.000 0.242 67 G HA3 0.295 4.257 3.960 0.002 0.000 0.242 67 G C -0.119 174.146 174.900 -1.059 0.000 1.225 67 G CA 0.006 43.882 45.100 -2.040 0.000 0.849 67 G HN 0.442 nan 8.290 nan 0.000 0.581 68 T N 0.216 114.226 114.554 -0.908 0.000 3.714 68 T HA 0.258 4.609 4.350 0.002 0.000 0.309 68 T C -0.827 173.894 174.700 0.035 0.000 0.958 68 T CA -0.037 61.895 62.100 -0.280 0.000 1.010 68 T CB 0.026 68.759 68.868 -0.225 0.000 1.202 68 T HN 0.634 nan 8.240 nan 0.000 0.476 69 D N 0.564 121.050 120.400 0.144 0.000 2.530 69 D HA 0.100 4.741 4.640 0.002 0.000 0.193 69 D C -0.596 175.908 176.300 0.340 0.000 1.243 69 D CA -0.287 53.896 54.000 0.305 0.000 0.803 69 D CB 1.334 42.439 40.800 0.509 0.000 1.955 69 D HN -0.174 nan 8.370 nan 0.000 0.529 70 D N 2.098 122.611 120.400 0.188 0.000 2.347 70 D HA 0.014 4.656 4.640 0.002 0.000 0.215 70 D C 1.707 178.070 176.300 0.105 0.000 0.976 70 D CA 0.301 54.388 54.000 0.145 0.000 0.884 70 D CB 0.391 41.241 40.800 0.083 0.000 0.915 70 D HN 0.408 nan 8.370 nan 0.000 0.526 71 R N 0.421 120.987 120.500 0.110 0.000 2.159 71 R HA -0.059 4.283 4.340 0.002 0.000 0.237 71 R C 1.267 177.545 176.300 -0.037 0.000 1.131 71 R CA 0.622 56.757 56.100 0.058 0.000 0.982 71 R CB 0.008 30.376 30.300 0.113 0.000 0.868 71 R HN 0.155 nan 8.270 nan 0.000 0.453 72 V N -3.412 116.421 119.914 -0.135 0.000 3.204 72 V HA 0.456 4.578 4.120 0.002 0.000 0.316 72 V C -0.045 175.842 176.094 -0.347 0.000 1.160 72 V CA -0.984 61.088 62.300 -0.380 0.000 1.044 72 V CB 1.995 33.290 31.823 -0.881 0.000 1.136 72 V HN -0.202 nan 8.190 nan 0.000 0.455 73 T N 1.570 115.853 114.554 -0.452 0.000 2.758 73 T HA 0.499 4.851 4.350 0.002 0.000 0.285 73 T C -1.111 173.327 174.700 -0.437 0.000 0.981 73 T CA 0.250 62.176 62.100 -0.290 0.000 0.965 73 T CB 0.359 69.119 68.868 -0.180 0.000 0.927 73 T HN 0.646 nan 8.240 nan 0.000 0.448 74 W N 3.418 124.632 121.300 -0.145 0.000 2.469 74 W HA 0.620 5.282 4.660 0.003 0.000 0.320 74 W C -0.081 176.388 176.519 -0.083 0.000 1.086 74 W CA -0.775 56.490 57.345 -0.133 0.000 1.211 74 W CB 0.862 30.248 29.460 -0.123 0.000 1.298 74 W HN 0.508 nan 8.180 nan 0.000 0.525 75 V N 0.041 120.044 119.914 0.148 0.000 3.078 75 V HA 0.597 4.718 4.120 0.002 0.000 0.311 75 V C -0.256 175.894 176.094 0.092 0.000 1.138 75 V CA -1.655 60.699 62.300 0.090 0.000 1.007 75 V CB 2.408 34.257 31.823 0.043 0.000 1.045 75 V HN 0.640 nan 8.190 nan 0.000 0.432 76 K N 1.676 122.115 120.400 0.066 0.000 2.387 76 K HA 0.475 4.797 4.320 0.002 0.000 0.203 76 K C 0.244 176.867 176.600 0.039 0.000 1.030 76 K CA 0.602 56.922 56.287 0.055 0.000 1.099 76 K CB 0.824 33.347 32.500 0.039 0.000 0.863 76 K HN 1.025 nan 8.250 nan 0.000 0.529 77 S N -2.227 113.496 115.700 0.039 0.000 2.588 77 S HA 0.216 4.688 4.470 0.002 0.000 0.269 77 S C 0.696 175.313 174.600 0.029 0.000 1.157 77 S CA -0.941 57.273 58.200 0.022 0.000 0.824 77 S CB 1.395 64.598 63.200 0.006 0.000 1.126 77 S HN -0.205 nan 8.310 nan 0.000 0.464 78 V N 1.507 121.408 119.914 -0.020 0.000 2.343 78 V HA -0.143 3.978 4.120 0.002 0.000 0.247 78 V C 2.188 178.270 176.094 -0.020 0.000 1.051 78 V CA 2.381 64.635 62.300 -0.077 0.000 1.036 78 V CB -0.807 30.825 31.823 -0.319 0.000 0.654 78 V HN 0.927 nan 8.190 nan 0.000 0.451 79 D N -0.512 119.873 120.400 -0.026 0.000 2.097 79 D HA -0.220 4.422 4.640 0.002 0.000 0.195 79 D C 2.153 178.469 176.300 0.028 0.000 0.989 79 D CA 1.745 55.745 54.000 -0.000 0.000 0.827 79 D CB -0.060 40.734 40.800 -0.010 0.000 0.966 79 D HN 0.621 nan 8.370 nan 0.000 0.456 80 E N 0.802 121.019 120.200 0.027 0.000 2.110 80 E HA -0.165 4.186 4.350 0.002 0.000 0.193 80 E C 2.017 178.644 176.600 0.044 0.000 0.988 80 E CA 1.069 57.487 56.400 0.031 0.000 0.804 80 E CB 0.030 29.748 29.700 0.029 0.000 0.745 80 E HN 0.148 nan 8.360 nan 0.000 0.458 81 A N 1.393 124.256 122.820 0.071 0.000 1.865 81 A HA -0.183 4.139 4.320 0.002 0.000 0.217 81 A C 2.203 179.843 177.584 0.094 0.000 1.191 81 A CA 1.646 53.739 52.037 0.093 0.000 0.623 81 A CB -0.722 18.395 19.000 0.195 0.000 0.826 81 A HN 0.381 nan 8.150 nan 0.000 0.444 82 I N -0.357 120.293 120.570 0.133 0.000 2.361 82 I HA -0.238 3.934 4.170 0.002 0.000 0.251 82 I C 2.814 178.965 176.117 0.056 0.000 1.133 82 I CA 1.051 62.419 61.300 0.114 0.000 1.413 82 I CB -0.484 37.595 38.000 0.131 0.000 1.073 82 I HN 0.372 nan 8.210 nan 0.000 0.424 83 A N 0.919 123.763 122.820 0.041 0.000 2.014 83 A HA 0.048 4.369 4.320 0.002 0.000 0.218 83 A C 2.523 180.115 177.584 0.013 0.000 1.163 83 A CA 1.314 53.365 52.037 0.023 0.000 0.652 83 A CB -0.484 18.527 19.000 0.018 0.000 0.808 83 A HN 0.402 nan 8.150 nan 0.000 0.449 84 A N -1.255 121.572 122.820 0.011 0.000 2.067 84 A HA -0.100 4.221 4.320 0.002 0.000 0.219 84 A C 2.092 179.666 177.584 -0.016 0.000 1.158 84 A CA 1.445 53.479 52.037 -0.004 0.000 0.661 84 A CB -1.040 17.955 19.000 -0.009 0.000 0.801 84 A HN 0.569 nan 8.150 nan 0.000 0.452 85 C N -1.807 117.487 119.300 -0.010 0.000 2.450 85 C HA 0.408 4.869 4.460 0.002 0.000 0.279 85 C C 1.858 176.837 174.990 -0.017 0.000 1.335 85 C CA 0.563 59.569 59.018 -0.020 0.000 1.749 85 C CB -1.458 26.276 27.740 -0.011 0.000 1.963 85 C HN 1.089 nan 8.230 nan 0.000 0.501 86 G N 0.493 109.288 108.800 -0.007 0.000 2.632 86 G HA2 -0.141 3.821 3.960 0.002 0.000 0.224 86 G HA3 -0.141 3.821 3.960 0.002 0.000 0.224 86 G C -1.186 173.712 174.900 -0.004 0.000 1.341 86 G CA -0.179 44.917 45.100 -0.007 0.000 0.880 86 G HN 0.428 nan 8.290 nan 0.000 0.566 87 D N 1.377 121.773 120.400 -0.006 0.000 2.456 87 D HA 0.445 5.087 4.640 0.002 0.000 0.219 87 D C 0.579 176.873 176.300 -0.009 0.000 1.126 87 D CA 0.567 54.564 54.000 -0.004 0.000 0.890 87 D CB 1.396 42.194 40.800 -0.003 0.000 1.025 87 D HN 1.092 nan 8.370 nan 0.000 0.511 88 V N 0.147 120.056 119.914 -0.009 0.000 3.078 88 V HA 0.447 4.569 4.120 0.002 0.000 0.311 88 V C -2.013 174.075 176.094 -0.010 0.000 1.138 88 V CA -1.597 60.693 62.300 -0.016 0.000 1.007 88 V CB 1.897 33.704 31.823 -0.027 0.000 1.045 88 V HN 0.056 nan 8.190 nan 0.000 0.432 89 P HA 0.120 nan 4.420 nan 0.000 0.219 89 P C 0.123 177.423 177.300 -0.000 0.000 1.150 89 P CA 1.036 64.131 63.100 -0.007 0.000 0.814 89 P CB 0.404 32.095 31.700 -0.014 0.000 0.787 90 E N -0.727 119.466 120.200 -0.012 0.000 2.321 90 E HA 0.440 4.791 4.350 0.002 0.000 0.281 90 E C -1.374 175.207 176.600 -0.031 0.000 0.910 90 E CA -0.627 55.770 56.400 -0.006 0.000 0.770 90 E CB 1.623 31.318 29.700 -0.008 0.000 1.225 90 E HN -0.129 nan 8.360 nan 0.000 0.417 91 I N 4.223 124.784 120.570 -0.015 0.000 2.354 91 I HA 0.316 4.487 4.170 0.002 0.000 0.292 91 I C -0.326 175.753 176.117 -0.065 0.000 0.989 91 I CA -0.735 60.538 61.300 -0.044 0.000 1.188 91 I CB 1.238 39.229 38.000 -0.014 0.000 1.342 91 I HN 0.359 nan 8.210 nan 0.000 0.457 92 M N 6.843 126.370 119.600 -0.122 0.000 2.101 92 M HA 0.365 4.846 4.480 0.002 0.000 0.340 92 M C -0.606 175.606 176.300 -0.148 0.000 1.057 92 M CA -0.687 54.530 55.300 -0.138 0.000 0.984 92 M CB 1.184 33.646 32.600 -0.230 0.000 1.560 92 M HN 0.149 nan 8.290 nan 0.000 0.435 93 V N 5.840 125.679 119.914 -0.125 0.000 2.432 93 V HA 0.293 4.415 4.120 0.002 0.000 0.275 93 V C 1.226 177.338 176.094 0.030 0.000 1.043 93 V CA -0.167 62.017 62.300 -0.194 0.000 0.925 93 V CB 1.208 32.839 31.823 -0.320 0.000 0.985 93 V HN 0.884 nan 8.190 nan 0.000 0.466 94 I N 2.158 122.716 120.570 -0.020 0.000 4.082 94 I HA 0.757 4.928 4.170 0.002 0.000 0.337 94 I C 0.648 176.721 176.117 -0.073 0.000 1.352 94 I CA 0.226 61.601 61.300 0.125 0.000 1.097 94 I CB 0.371 38.518 38.000 0.244 0.000 1.048 94 I HN 0.732 nan 8.210 nan 0.000 0.393 95 G N 0.389 108.867 108.800 -0.537 0.000 2.354 95 G HA2 0.239 4.200 3.960 0.002 0.000 0.582 95 G HA3 0.239 4.200 3.960 0.002 0.000 0.582 95 G C -0.300 174.357 174.900 -0.406 0.000 1.316 95 G CA -0.547 44.033 45.100 -0.867 0.000 0.995 95 G HN 0.444 nan 8.290 nan 0.000 0.573 96 G N -0.892 107.752 108.800 -0.259 0.000 2.975 96 G HA2 0.603 4.564 3.960 0.002 0.000 0.159 96 G HA3 0.603 4.564 3.960 0.002 0.000 0.159 96 G C 1.606 176.400 174.900 -0.175 0.000 1.525 96 G CA 0.943 45.916 45.100 -0.211 0.000 1.075 96 G HN 1.840 nan 8.290 nan 0.000 0.574 97 G N -0.175 108.686 108.800 0.102 0.000 2.433 97 G HA2 -0.167 3.795 3.960 0.002 0.000 0.216 97 G HA3 -0.167 3.795 3.960 0.002 0.000 0.216 97 G C 1.922 176.916 174.900 0.156 0.000 1.186 97 G CA 0.853 46.086 45.100 0.220 0.000 0.779 97 G HN 0.316 nan 8.290 nan 0.000 0.543 98 R N 0.234 120.804 120.500 0.117 0.000 2.083 98 R HA -0.043 4.299 4.340 0.002 0.000 0.237 98 R C 2.744 179.114 176.300 0.117 0.000 1.137 98 R CA 1.015 57.182 56.100 0.110 0.000 0.951 98 R CB -1.441 28.925 30.300 0.109 0.000 0.851 98 R HN 0.339 nan 8.270 nan 0.000 0.434 99 V N 0.617 120.581 119.914 0.083 0.000 2.332 99 V HA -0.273 3.849 4.120 0.002 0.000 0.248 99 V C 2.145 178.390 176.094 0.251 0.000 1.055 99 V CA 1.702 64.088 62.300 0.143 0.000 1.038 99 V CB -0.669 31.160 31.823 0.011 0.000 0.651 99 V HN 0.163 nan 8.190 nan 0.000 0.450 100 Y N 0.359 120.742 120.300 0.137 0.000 2.224 100 Y HA -0.194 4.358 4.550 0.002 0.000 0.289 100 Y C 2.600 178.520 175.900 0.033 0.000 1.146 100 Y CA 1.385 59.528 58.100 0.071 0.000 1.182 100 Y CB -0.573 37.827 38.460 -0.100 0.000 0.983 100 Y HN 0.346 nan 8.280 nan 0.000 0.524 101 E N 0.011 120.323 120.200 0.186 0.000 2.160 101 E HA -0.261 4.091 4.350 0.002 0.000 0.195 101 E C 1.821 178.478 176.600 0.095 0.000 0.991 101 E CA 1.363 57.818 56.400 0.091 0.000 0.810 101 E CB 0.009 29.753 29.700 0.072 0.000 0.742 101 E HN 0.610 nan 8.360 nan 0.000 0.466 102 Q N -1.202 118.669 119.800 0.118 0.000 2.187 102 Q HA -0.061 4.280 4.340 0.002 0.000 0.199 102 Q C 1.505 177.457 176.000 -0.081 0.000 0.957 102 Q CA 0.832 56.637 55.803 0.004 0.000 0.857 102 Q CB 0.150 28.859 28.738 -0.048 0.000 0.929 102 Q HN 0.284 nan 8.270 nan 0.000 0.453 103 F N -0.399 119.604 119.950 0.088 0.000 2.698 103 F HA 0.015 4.543 4.527 0.002 0.000 0.295 103 F C 1.728 177.604 175.800 0.127 0.000 1.124 103 F CA -0.120 57.943 58.000 0.105 0.000 1.426 103 F CB 0.148 39.223 39.000 0.125 0.000 1.120 103 F HN 0.038 nan 8.300 nan 0.000 0.583 104 L N 2.189 123.577 121.223 0.275 0.000 2.021 104 L HA -0.160 4.181 4.340 0.002 0.000 0.215 104 L C -0.624 176.406 176.870 0.267 0.000 1.074 104 L CA 2.258 57.240 54.840 0.238 0.000 0.760 104 L CB -1.597 40.544 42.059 0.135 0.000 0.889 104 L HN -0.095 nan 8.230 nan 0.000 0.433 105 P HA -0.117 nan 4.420 nan 0.000 0.229 105 P C 0.838 178.210 177.300 0.119 0.000 1.160 105 P CA 1.384 64.570 63.100 0.143 0.000 0.777 105 P CB -0.049 31.701 31.700 0.083 0.000 0.814 106 K N -0.836 119.647 120.400 0.138 0.000 2.361 106 K HA 0.292 4.614 4.320 0.002 0.000 0.194 106 K C 1.022 177.733 176.600 0.186 0.000 1.032 106 K CA -0.132 56.231 56.287 0.128 0.000 1.048 106 K CB 0.370 32.934 32.500 0.106 0.000 0.842 106 K HN 0.021 nan 8.250 nan 0.000 0.526 107 A N 1.071 124.047 122.820 0.260 0.000 2.340 107 A HA 0.175 4.496 4.320 0.002 0.000 0.268 107 A C 0.270 178.031 177.584 0.294 0.000 1.100 107 A CA -0.284 51.933 52.037 0.300 0.000 0.803 107 A CB 0.684 19.902 19.000 0.364 0.000 1.043 107 A HN 0.053 nan 8.150 nan 0.000 0.488 108 Q N -0.317 119.632 119.800 0.248 0.000 2.281 108 Q HA 0.255 4.597 4.340 0.002 0.000 0.215 108 Q C 0.055 176.244 176.000 0.314 0.000 0.867 108 Q CA 0.695 56.602 55.803 0.174 0.000 0.940 108 Q CB 0.579 29.368 28.738 0.084 0.000 1.111 108 Q HN 0.701 nan 8.270 nan 0.000 0.513 109 K N -0.046 120.571 120.400 0.362 0.000 2.542 109 K HA 0.531 4.852 4.320 0.002 0.000 0.259 109 K C -1.741 174.906 176.600 0.079 0.000 0.932 109 K CA -0.440 55.994 56.287 0.245 0.000 0.820 109 K CB 1.222 33.766 32.500 0.073 0.000 1.345 109 K HN -0.033 nan 8.250 nan 0.000 0.432 110 L N 3.926 125.066 121.223 -0.138 0.000 2.362 110 L HA 0.498 4.839 4.340 0.002 0.000 0.275 110 L C -1.252 175.476 176.870 -0.236 0.000 0.998 110 L CA -1.006 53.694 54.840 -0.233 0.000 0.820 110 L CB 1.512 43.236 42.059 -0.558 0.000 1.270 110 L HN 0.645 nan 8.230 nan 0.000 0.415 111 Y N 4.005 124.295 120.300 -0.018 0.000 2.721 111 Y HA 0.526 5.077 4.550 0.002 0.000 0.328 111 Y C -0.312 175.638 175.900 0.083 0.000 1.003 111 Y CA -0.445 57.725 58.100 0.117 0.000 1.275 111 Y CB 0.740 39.254 38.460 0.090 0.000 1.097 111 Y HN 0.328 nan 8.280 nan 0.000 0.514 112 L N 2.303 123.588 121.223 0.103 0.000 2.334 112 L HA 0.667 5.009 4.340 0.002 0.000 0.276 112 L C -0.038 176.741 176.870 -0.151 0.000 1.014 112 L CA -0.698 54.047 54.840 -0.158 0.000 0.815 112 L CB 2.017 43.769 42.059 -0.511 0.000 1.268 112 L HN 0.319 nan 8.230 nan 0.000 0.428 113 T N 1.169 115.614 114.554 -0.181 0.000 2.788 113 T HA 0.339 4.690 4.350 0.002 0.000 0.296 113 T C -0.476 174.032 174.700 -0.320 0.000 1.009 113 T CA -0.522 61.495 62.100 -0.139 0.000 0.949 113 T CB 0.055 68.952 68.868 0.048 0.000 0.946 113 T HN 0.321 nan 8.240 nan 0.000 0.453 114 H N 3.954 122.964 119.070 -0.099 0.000 2.705 114 H HA 0.344 4.902 4.556 0.002 0.000 0.291 114 H C 0.049 175.279 175.328 -0.163 0.000 1.085 114 H CA -0.287 55.683 56.048 -0.131 0.000 1.357 114 H CB 0.665 30.375 29.762 -0.086 0.000 1.419 114 H HN 0.493 nan 8.280 nan 0.000 0.462 115 I N 2.610 123.071 120.570 -0.182 0.000 2.331 115 I HA -0.017 4.155 4.170 0.002 0.000 0.292 115 I C 0.519 176.481 176.117 -0.259 0.000 0.998 115 I CA -0.594 60.528 61.300 -0.296 0.000 1.267 115 I CB 1.149 38.744 38.000 -0.675 0.000 1.386 115 I HN 0.411 nan 8.210 nan 0.000 0.476 116 D N 6.461 126.761 120.400 -0.166 0.000 2.435 116 D HA 0.522 5.163 4.640 0.002 0.000 0.230 116 D C -0.614 175.487 176.300 -0.331 0.000 1.215 116 D CA 0.289 54.209 54.000 -0.133 0.000 0.947 116 D CB 0.319 41.126 40.800 0.011 0.000 1.048 116 D HN 0.662 nan 8.370 nan 0.000 0.512 117 A N 3.189 125.779 122.820 -0.383 0.000 2.577 117 A HA 0.406 4.728 4.320 0.002 0.000 0.297 117 A C -1.006 176.460 177.584 -0.197 0.000 1.060 117 A CA -0.862 50.886 52.037 -0.481 0.000 0.697 117 A CB 1.519 19.920 19.000 -0.998 0.000 1.281 117 A HN 0.284 nan 8.150 nan 0.000 0.402 118 E N 2.006 122.159 120.200 -0.078 0.000 2.055 118 E HA 0.514 4.866 4.350 0.002 0.000 0.274 118 E C -1.748 174.872 176.600 0.032 0.000 0.949 118 E CA -0.158 56.236 56.400 -0.009 0.000 0.775 118 E CB 1.287 30.994 29.700 0.013 0.000 1.097 118 E HN 0.540 nan 8.360 nan 0.000 0.404 119 V N 4.383 124.326 119.914 0.049 0.000 2.709 119 V HA 0.249 4.371 4.120 0.002 0.000 0.308 119 V C -0.750 175.386 176.094 0.070 0.000 1.062 119 V CA -0.789 61.562 62.300 0.085 0.000 0.901 119 V CB 2.177 34.098 31.823 0.164 0.000 1.003 119 V HN 0.633 nan 8.190 nan 0.000 0.425 120 E N 3.768 124.004 120.200 0.060 0.000 2.129 120 E HA 0.498 4.850 4.350 0.002 0.000 0.283 120 E C 0.242 176.863 176.600 0.035 0.000 1.080 120 E CA 0.122 56.553 56.400 0.051 0.000 0.867 120 E CB 1.280 31.007 29.700 0.046 0.000 1.056 120 E HN 0.830 nan 8.360 nan 0.000 0.404 121 G N 1.846 110.653 108.800 0.011 0.000 2.820 121 G HA2 0.268 4.230 3.960 0.002 0.000 0.291 121 G HA3 0.268 4.230 3.960 0.002 0.000 0.291 121 G C -0.169 174.713 174.900 -0.030 0.000 1.323 121 G CA -0.577 44.500 45.100 -0.038 0.000 1.055 121 G HN 0.592 nan 8.290 nan 0.000 0.520 122 D N -2.351 118.025 120.400 -0.040 0.000 2.525 122 D HA 0.190 4.832 4.640 0.002 0.000 0.231 122 D C 0.219 176.550 176.300 0.050 0.000 1.216 122 D CA -0.014 54.004 54.000 0.030 0.000 0.813 122 D CB 0.661 41.472 40.800 0.019 0.000 1.108 122 D HN 0.233 nan 8.370 nan 0.000 0.524 123 T N 0.002 114.527 114.554 -0.048 0.000 2.916 123 T HA 0.428 4.779 4.350 0.002 0.000 0.298 123 T C -1.110 173.537 174.700 -0.089 0.000 1.031 123 T CA -0.621 61.507 62.100 0.047 0.000 0.993 123 T CB 1.992 70.895 68.868 0.060 0.000 1.045 123 T HN 0.079 nan 8.240 nan 0.000 0.454 124 H N 0.637 119.806 119.070 0.165 0.000 2.865 124 H HA 0.441 4.998 4.556 0.002 0.000 0.372 124 H C -0.878 174.603 175.328 0.256 0.000 1.173 124 H CA -0.760 55.413 56.048 0.209 0.000 1.147 124 H CB 1.952 31.812 29.762 0.163 0.000 1.805 124 H HN 0.472 nan 8.280 nan 0.000 0.553 125 F N 2.667 122.776 119.950 0.265 0.000 2.450 125 F HA 0.164 4.693 4.527 0.002 0.000 0.339 125 F C -1.959 173.958 175.800 0.194 0.000 1.146 125 F CA -1.599 56.506 58.000 0.175 0.000 1.267 125 F CB 0.491 39.537 39.000 0.077 0.000 1.178 125 F HN 0.290 nan 8.300 nan 0.000 0.585 126 P HA 0.005 nan 4.420 nan 0.000 0.270 126 P C -1.330 176.049 177.300 0.132 0.000 1.223 126 P CA -0.051 62.970 63.100 -0.131 0.000 0.785 126 P CB 0.432 31.982 31.700 -0.250 0.000 0.923 127 D N 1.225 121.698 120.400 0.122 0.000 2.402 127 D HA 0.129 4.770 4.640 0.002 0.000 0.235 127 D C -0.708 175.692 176.300 0.166 0.000 1.226 127 D CA -0.108 53.965 54.000 0.122 0.000 0.918 127 D CB -0.682 40.150 40.800 0.053 0.000 1.043 127 D HN 0.179 nan 8.370 nan 0.000 0.506 128 Y N 0.943 121.318 120.300 0.125 0.000 2.387 128 Y HA 0.559 5.110 4.550 0.002 0.000 0.330 128 Y C 0.144 176.150 175.900 0.177 0.000 1.133 128 Y CA -1.685 56.509 58.100 0.156 0.000 1.152 128 Y CB 0.668 39.212 38.460 0.141 0.000 1.215 128 Y HN 0.031 nan 8.280 nan 0.000 0.466 129 E N 5.555 125.936 120.200 0.301 0.000 1.985 129 E HA 0.203 4.555 4.350 0.002 0.000 0.268 129 E C -1.988 174.826 176.600 0.357 0.000 1.219 129 E CA -2.888 53.647 56.400 0.225 0.000 0.942 129 E CB 0.530 30.363 29.700 0.221 0.000 1.045 129 E HN 0.507 nan 8.360 nan 0.000 0.413 130 P HA -0.185 nan 4.420 nan 0.000 0.217 130 P C 0.516 177.983 177.300 0.279 0.000 1.151 130 P CA 1.101 64.343 63.100 0.237 0.000 0.849 130 P CB 0.311 32.051 31.700 0.068 0.000 0.787 131 D N -0.010 120.493 120.400 0.172 0.000 2.157 131 D HA -0.186 4.456 4.640 0.002 0.000 0.191 131 D C 1.389 177.755 176.300 0.110 0.000 1.004 131 D CA 1.421 55.491 54.000 0.117 0.000 0.854 131 D CB -0.916 39.926 40.800 0.069 0.000 0.936 131 D HN 0.201 nan 8.370 nan 0.000 0.446 132 D N -1.088 119.382 120.400 0.116 0.000 2.310 132 D HA -0.059 4.583 4.640 0.002 0.000 0.212 132 D C 0.200 176.364 176.300 -0.226 0.000 0.965 132 D CA 0.495 54.444 54.000 -0.085 0.000 0.879 132 D CB -0.029 40.682 40.800 -0.148 0.000 0.921 132 D HN 0.335 nan 8.370 nan 0.000 0.510 133 W N 0.514 121.889 121.300 0.125 0.000 2.706 133 W HA 0.420 5.081 4.660 0.002 0.000 0.346 133 W C 0.149 176.724 176.519 0.093 0.000 1.071 133 W CA -0.988 56.426 57.345 0.116 0.000 1.206 133 W CB 1.229 30.793 29.460 0.173 0.000 1.413 133 W HN -0.379 nan 8.180 nan 0.000 0.542 134 E N 1.098 121.494 120.200 0.327 0.000 2.199 134 E HA 0.330 4.681 4.350 0.002 0.000 0.265 134 E C -0.912 175.809 176.600 0.201 0.000 0.882 134 E CA -0.578 55.947 56.400 0.208 0.000 0.759 134 E CB 1.643 31.416 29.700 0.123 0.000 1.148 134 E HN 0.240 nan 8.360 nan 0.000 0.412 135 S N 3.582 119.381 115.700 0.164 0.000 2.430 135 S HA 0.079 4.550 4.470 0.002 0.000 0.282 135 S C 0.784 175.464 174.600 0.134 0.000 1.186 135 S CA -0.205 58.082 58.200 0.145 0.000 1.060 135 S CB 0.419 63.687 63.200 0.112 0.000 0.966 135 S HN 0.522 nan 8.310 nan 0.000 0.501 136 V N 3.928 123.939 119.914 0.162 0.000 3.661 136 V HA 0.567 4.688 4.120 0.002 0.000 0.271 136 V C -0.141 176.111 176.094 0.263 0.000 1.315 136 V CA -0.054 62.348 62.300 0.170 0.000 1.072 136 V CB -0.597 31.309 31.823 0.139 0.000 0.830 136 V HN 0.727 nan 8.190 nan 0.000 0.443 137 F N 0.236 120.243 119.950 0.093 0.000 2.615 137 F HA 0.766 5.294 4.527 0.002 0.000 0.312 137 F C -0.989 174.895 175.800 0.140 0.000 1.119 137 F CA -0.357 57.716 58.000 0.122 0.000 0.979 137 F CB 1.824 40.914 39.000 0.151 0.000 1.266 137 F HN -0.114 nan 8.300 nan 0.000 0.444 138 S N 4.490 119.720 115.700 -0.784 0.000 2.603 138 S HA 0.453 4.924 4.470 0.002 0.000 0.274 138 S C -1.920 172.324 174.600 -0.594 0.000 1.168 138 S CA -0.436 57.453 58.200 -0.518 0.000 0.963 138 S CB 1.138 64.223 63.200 -0.191 0.000 1.078 138 S HN 0.875 nan 8.310 nan 0.000 0.477 139 E N 4.420 124.377 120.200 -0.405 0.000 2.281 139 E HA 0.358 4.709 4.350 0.002 0.000 0.266 139 E C -1.693 174.863 176.600 -0.075 0.000 0.893 139 E CA -0.611 55.659 56.400 -0.216 0.000 0.798 139 E CB 0.891 30.525 29.700 -0.110 0.000 1.245 139 E HN 0.472 nan 8.360 nan 0.000 0.410 140 F N 4.894 124.662 119.950 -0.302 0.000 2.396 140 F HA 0.380 4.908 4.527 0.002 0.000 0.343 140 F C -0.682 174.762 175.800 -0.595 0.000 1.104 140 F CA 0.010 57.799 58.000 -0.351 0.000 1.161 140 F CB 0.634 39.464 39.000 -0.283 0.000 1.146 140 F HN 0.472 nan 8.300 nan 0.000 0.522 141 H N 4.293 122.280 119.070 -1.807 0.000 2.759 141 H HA 0.201 4.759 4.556 0.002 0.000 0.354 141 H C -0.940 173.429 175.328 -1.597 0.000 1.074 141 H CA -0.978 54.107 56.048 -1.605 0.000 1.226 141 H CB 1.818 30.515 29.762 -1.776 0.000 1.648 141 H HN 0.523 nan 8.280 nan 0.000 0.529 142 D N 1.131 120.997 120.400 -0.890 0.000 2.344 142 D HA 0.263 4.905 4.640 0.002 0.000 0.244 142 D C 0.415 176.571 176.300 -0.240 0.000 1.134 142 D CA -0.228 53.496 54.000 -0.460 0.000 0.930 142 D CB 1.417 42.091 40.800 -0.208 0.000 1.175 142 D HN 0.608 nan 8.370 nan 0.000 0.437 143 A N 1.505 124.275 122.820 -0.083 0.000 2.429 143 A HA 0.368 4.689 4.320 0.002 0.000 0.242 143 A C 0.182 177.771 177.584 0.008 0.000 1.088 143 A CA 0.060 52.109 52.037 0.021 0.000 0.784 143 A CB 0.283 19.295 19.000 0.019 0.000 1.038 143 A HN 0.694 nan 8.150 nan 0.000 0.501 144 D N -2.110 118.309 120.400 0.032 0.000 3.057 144 D HA 0.495 5.137 4.640 0.002 0.000 0.328 144 D C 0.472 176.779 176.300 0.013 0.000 1.317 144 D CA 0.125 54.138 54.000 0.021 0.000 0.973 144 D CB 0.464 41.286 40.800 0.038 0.000 1.424 144 D HN 0.528 nan 8.370 nan 0.000 0.569 145 A N -1.005 121.824 122.820 0.014 0.000 2.066 145 A HA -0.083 4.239 4.320 0.002 0.000 0.218 145 A C 1.789 179.378 177.584 0.010 0.000 1.157 145 A CA 1.480 53.521 52.037 0.008 0.000 0.670 145 A CB -0.677 18.328 19.000 0.008 0.000 0.804 145 A HN 0.500 nan 8.150 nan 0.000 0.453 146 Q N -0.484 119.329 119.800 0.022 0.000 2.373 146 Q HA 0.119 4.461 4.340 0.002 0.000 0.210 146 Q C -0.529 175.480 176.000 0.015 0.000 0.913 146 Q CA 0.276 56.091 55.803 0.020 0.000 0.911 146 Q CB 0.342 29.099 28.738 0.031 0.000 1.040 146 Q HN 0.490 nan 8.270 nan 0.000 0.521 147 N N 0.253 118.969 118.700 0.027 0.000 2.531 147 N HA 0.056 4.797 4.740 0.002 0.000 0.268 147 N C -0.380 175.136 175.510 0.011 0.000 1.023 147 N CA -0.021 53.042 53.050 0.023 0.000 0.896 147 N CB 1.831 40.358 38.487 0.066 0.000 1.233 147 N HN -0.073 nan 8.380 nan 0.000 0.512 148 S N 1.066 116.724 115.700 -0.069 0.000 2.462 148 S HA -0.107 4.364 4.470 0.002 0.000 0.243 148 S C 0.304 174.642 174.600 -0.437 0.000 1.003 148 S CA 1.177 59.233 58.200 -0.239 0.000 0.970 148 S CB -0.084 62.954 63.200 -0.270 0.000 0.762 148 S HN 0.543 nan 8.310 nan 0.000 0.510 149 H N -0.505 118.591 119.070 0.043 0.000 2.990 149 H HA 0.383 4.940 4.556 0.002 0.000 0.343 149 H C -0.499 174.886 175.328 0.095 0.000 1.270 149 H CA -0.348 55.724 56.048 0.040 0.000 1.118 149 H CB 1.271 31.032 29.762 -0.002 0.000 1.861 149 H HN 0.274 nan 8.280 nan 0.000 0.544 150 S N 0.613 116.441 115.700 0.213 0.000 2.610 150 S HA 0.617 5.088 4.470 0.002 0.000 0.273 150 S C -0.744 173.930 174.600 0.124 0.000 1.274 150 S CA -0.490 57.743 58.200 0.055 0.000 1.023 150 S CB 0.751 63.963 63.200 0.020 0.000 0.962 150 S HN 0.566 nan 8.310 nan 0.000 0.523 151 Y N -2.249 117.898 120.300 -0.254 0.000 2.638 151 Y HA 0.766 5.318 4.550 0.002 0.000 0.335 151 Y C -0.949 174.761 175.900 -0.316 0.000 1.155 151 Y CA -1.820 56.114 58.100 -0.276 0.000 1.046 151 Y CB 0.629 38.834 38.460 -0.425 0.000 1.303 151 Y HN 0.895 nan 8.280 nan 0.000 0.460 152 C N 2.583 121.820 119.300 -0.105 0.000 2.431 152 C HA 0.778 5.240 4.460 0.002 0.000 0.321 152 C C -1.348 173.522 174.990 -0.200 0.000 1.202 152 C CA -0.829 58.109 59.018 -0.133 0.000 1.398 152 C CB -0.611 27.211 27.740 0.137 0.000 2.047 152 C HN 0.611 nan 8.230 nan 0.000 0.465 153 F N 3.893 123.788 119.950 -0.093 0.000 2.410 153 F HA 0.610 5.138 4.527 0.002 0.000 0.348 153 F C 0.449 176.242 175.800 -0.011 0.000 1.106 153 F CA -0.076 57.754 58.000 -0.283 0.000 1.163 153 F CB 0.788 39.299 39.000 -0.816 0.000 1.129 153 F HN 0.649 nan 8.300 nan 0.000 0.516 154 E N 3.340 123.733 120.200 0.322 0.000 2.366 154 E HA 0.660 5.012 4.350 0.002 0.000 0.278 154 E C -1.828 174.996 176.600 0.374 0.000 0.923 154 E CA -0.598 56.001 56.400 0.331 0.000 0.761 154 E CB 1.936 31.790 29.700 0.256 0.000 1.231 154 E HN 0.583 nan 8.360 nan 0.000 0.443 155 I N 4.758 125.548 120.570 0.366 0.000 2.499 155 I HA 0.382 4.553 4.170 0.002 0.000 0.288 155 I C -0.971 175.214 176.117 0.114 0.000 1.048 155 I CA -0.788 60.607 61.300 0.158 0.000 1.062 155 I CB 1.375 39.455 38.000 0.134 0.000 1.238 155 I HN 0.410 nan 8.210 nan 0.000 0.426 156 L N 5.830 127.068 121.223 0.025 0.000 2.381 156 L HA 0.582 4.923 4.340 0.002 0.000 0.268 156 L C -0.593 176.423 176.870 0.244 0.000 0.997 156 L CA -0.666 54.259 54.840 0.142 0.000 0.818 156 L CB 2.336 44.471 42.059 0.127 0.000 1.310 156 L HN 0.508 nan 8.230 nan 0.000 0.416 157 E N 1.610 122.003 120.200 0.321 0.000 2.199 157 E HA 0.377 4.728 4.350 0.002 0.000 0.269 157 E C -0.983 175.740 176.600 0.206 0.000 0.899 157 E CA -0.995 55.577 56.400 0.287 0.000 0.772 157 E CB 2.699 32.471 29.700 0.119 0.000 1.155 157 E HN 0.363 nan 8.360 nan 0.000 0.408 158 R N 3.159 123.587 120.500 -0.120 0.000 2.484 158 R HA 0.059 4.400 4.340 0.002 0.000 0.293 158 R C 0.186 176.327 176.300 -0.266 0.000 1.023 158 R CA 0.121 55.833 56.100 -0.647 0.000 1.037 158 R CB 0.422 30.185 30.300 -0.894 0.000 0.951 158 R HN 0.475 nan 8.270 nan 0.000 0.418 159 R N 0.000 120.361 120.500 -0.231 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.031 56.100 -0.114 0.000 0.921 159 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535