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 3ccs_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 2 I N -0.663 119.796 120.570 -0.184 0.000 3.138 2 I HA 0.763 4.933 4.170 0.000 0.000 0.288 2 I C 0.142 176.115 176.117 -0.241 0.000 1.148 2 I CA -0.343 60.802 61.300 -0.257 0.000 1.315 2 I CB 1.221 38.959 38.000 -0.436 0.000 1.426 2 I HN 0.330 nan 8.210 nan 0.000 0.615 3 S N 0.797 116.357 115.700 -0.234 0.000 2.599 3 S HA 0.466 4.936 4.470 0.000 0.000 0.287 3 S C -1.094 173.400 174.600 -0.176 0.000 1.105 3 S CA -0.478 57.615 58.200 -0.179 0.000 0.899 3 S CB 1.210 64.373 63.200 -0.061 0.000 1.100 3 S HN 0.459 nan 8.310 nan 0.000 0.482 4 Y N 2.264 122.548 120.300 -0.028 0.000 2.745 4 Y HA -0.035 4.515 4.550 0.000 0.000 0.335 4 Y C 1.943 177.832 175.900 -0.019 0.000 1.212 4 Y CA 0.094 58.194 58.100 0.001 0.000 1.535 4 Y CB -0.016 38.448 38.460 0.007 0.000 1.220 4 Y HN 0.774 nan 8.280 nan 0.000 0.531 5 S N 0.762 116.529 115.700 0.111 0.000 2.607 5 S HA 0.177 4.647 4.470 0.000 0.000 0.224 5 S C 0.221 174.798 174.600 -0.038 0.000 0.969 5 S CA -0.158 58.067 58.200 0.041 0.000 0.927 5 S CB -0.262 62.990 63.200 0.088 0.000 0.772 5 S HN 0.269 nan 8.310 nan 0.000 0.533 6 V N 1.352 121.225 119.914 -0.068 0.000 2.789 6 V HA 0.378 4.498 4.120 0.000 0.000 0.311 6 V C -0.334 175.723 176.094 -0.063 0.000 1.073 6 V CA -1.162 61.052 62.300 -0.143 0.000 0.921 6 V CB 2.073 33.674 31.823 -0.370 0.000 1.009 6 V HN 0.297 nan 8.190 nan 0.000 0.426 7 E N 1.929 122.093 120.200 -0.060 0.000 2.404 7 E HA 0.577 4.927 4.350 0.000 0.000 0.261 7 E C -0.183 176.379 176.600 -0.063 0.000 1.074 7 E CA -0.042 56.329 56.400 -0.048 0.000 0.917 7 E CB 1.041 30.719 29.700 -0.037 0.000 0.965 7 E HN 0.891 nan 8.360 nan 0.000 0.433 8 A N 2.453 125.230 122.820 -0.071 0.000 2.465 8 A HA 0.226 4.546 4.320 0.000 0.000 0.292 8 A C -1.434 176.111 177.584 -0.064 0.000 1.041 8 A CA -0.825 51.163 52.037 -0.082 0.000 0.718 8 A CB 1.282 20.200 19.000 -0.136 0.000 1.266 8 A HN 0.663 nan 8.150 nan 0.000 0.403 9 D N 4.443 124.820 120.400 -0.039 0.000 2.338 9 D HA 0.332 4.972 4.640 0.000 0.000 0.255 9 D C -0.736 175.565 176.300 0.002 0.000 1.237 9 D CA -1.395 52.598 54.000 -0.012 0.000 0.883 9 D CB 1.143 41.947 40.800 0.006 0.000 1.087 9 D HN 0.250 nan 8.370 nan 0.000 0.485 10 P HA -0.189 nan 4.420 nan 0.000 0.217 10 P C 0.344 177.726 177.300 0.137 0.000 1.148 10 P CA 1.037 64.161 63.100 0.039 0.000 0.828 10 P CB 0.340 32.056 31.700 0.026 0.000 0.783 11 D N -0.503 119.973 120.400 0.126 0.000 2.312 11 D HA -0.045 4.595 4.640 0.000 0.000 0.211 11 D C 1.373 177.873 176.300 0.332 0.000 0.964 11 D CA 1.530 55.632 54.000 0.170 0.000 0.877 11 D CB -0.365 40.480 40.800 0.074 0.000 0.924 11 D HN 0.356 nan 8.370 nan 0.000 0.515 12 T N -3.368 111.353 114.554 0.279 0.000 3.460 12 T HA 0.312 4.662 4.350 0.000 0.000 0.304 12 T C 0.145 174.822 174.700 -0.040 0.000 0.991 12 T CA -0.495 61.774 62.100 0.282 0.000 0.975 12 T CB 0.465 69.421 68.868 0.146 0.000 1.196 12 T HN -0.260 nan 8.240 nan 0.000 0.490 13 T N 1.545 115.996 114.554 -0.171 0.000 2.923 13 T HA 0.762 5.112 4.350 0.000 0.000 0.311 13 T C -1.562 172.905 174.700 -0.388 0.000 1.183 13 T CA -0.491 61.424 62.100 -0.309 0.000 1.020 13 T CB 1.846 70.626 68.868 -0.146 0.000 1.165 13 T HN 0.554 nan 8.240 nan 0.000 0.482 14 A N 2.784 125.388 122.820 -0.359 0.000 2.371 14 A HA 0.839 5.159 4.320 0.000 0.000 0.311 14 A C -0.705 176.793 177.584 -0.143 0.000 1.068 14 A CA -0.765 51.128 52.037 -0.241 0.000 0.744 14 A CB 1.180 20.021 19.000 -0.265 0.000 1.239 14 A HN 0.711 nan 8.150 nan 0.000 0.435 15 K N 0.242 120.577 120.400 -0.107 0.000 2.258 15 K HA 0.891 5.211 4.320 0.000 0.000 0.236 15 K C -0.651 175.994 176.600 0.075 0.000 1.008 15 K CA -0.598 55.651 56.287 -0.063 0.000 0.869 15 K CB 2.473 34.783 32.500 -0.315 0.000 1.171 15 K HN 1.116 nan 8.250 nan 0.000 0.447 16 A N 1.531 124.478 122.820 0.212 0.000 2.583 16 A HA 0.568 4.888 4.320 0.000 0.000 0.298 16 A C -1.509 176.157 177.584 0.136 0.000 1.055 16 A CA -0.718 51.409 52.037 0.150 0.000 0.714 16 A CB 1.143 20.185 19.000 0.070 0.000 1.277 16 A HN 0.584 nan 8.150 nan 0.000 0.406 17 M N 1.740 121.367 119.600 0.045 0.000 2.593 17 M HA 0.578 5.058 4.480 0.000 0.000 0.290 17 M C -1.466 174.787 176.300 -0.078 0.000 1.244 17 M CA -0.509 54.757 55.300 -0.057 0.000 0.857 17 M CB 2.359 34.873 32.600 -0.143 0.000 1.738 17 M HN 0.620 nan 8.290 nan 0.000 0.461 18 L N 2.058 123.212 121.223 -0.115 0.000 2.346 18 L HA 0.625 4.965 4.340 0.000 0.000 0.276 18 L C -0.681 176.131 176.870 -0.097 0.000 1.006 18 L CA -1.015 53.758 54.840 -0.113 0.000 0.817 18 L CB 1.665 43.624 42.059 -0.168 0.000 1.272 18 L HN 0.565 nan 8.230 nan 0.000 0.421 19 R N 2.144 122.598 120.500 -0.076 0.000 2.562 19 R HA 0.282 4.622 4.340 0.000 0.000 0.298 19 R C -0.187 176.079 176.300 -0.056 0.000 0.961 19 R CA -0.753 55.306 56.100 -0.069 0.000 0.881 19 R CB 1.434 31.697 30.300 -0.061 0.000 1.159 19 R HN 0.625 nan 8.270 nan 0.000 0.450 20 E N 1.128 121.293 120.200 -0.058 0.000 2.365 20 E HA -0.253 4.097 4.350 0.000 0.000 0.237 20 E C -0.361 176.215 176.600 -0.040 0.000 1.238 20 E CA 0.716 57.086 56.400 -0.051 0.000 0.718 20 E CB -0.481 29.193 29.700 -0.044 0.000 1.218 20 E HN 0.183 nan 8.360 nan 0.000 0.387 21 R N 1.095 121.572 120.500 -0.038 0.000 2.449 21 R HA 0.079 4.419 4.340 0.000 0.000 0.296 21 R C 0.388 176.681 176.300 -0.012 0.000 1.047 21 R CA 0.337 56.423 56.100 -0.023 0.000 1.018 21 R CB 0.388 30.672 30.300 -0.027 0.000 0.962 21 R HN 0.325 nan 8.270 nan 0.000 0.428 22 Q N 4.509 124.306 119.800 -0.005 0.000 2.490 22 Q HA 0.284 4.624 4.340 0.000 0.000 0.226 22 Q C 0.052 176.059 176.000 0.012 0.000 1.132 22 Q CA 0.063 55.864 55.803 -0.004 0.000 0.928 22 Q CB 0.499 29.235 28.738 -0.004 0.000 1.299 22 Q HN 0.482 nan 8.270 nan 0.000 0.528 23 M N -1.715 117.896 119.600 0.018 0.000 2.682 23 M HA 0.423 4.903 4.480 0.000 0.000 0.272 23 M C -0.711 175.599 176.300 0.016 0.000 1.232 23 M CA -1.036 54.288 55.300 0.039 0.000 0.849 23 M CB 1.728 34.382 32.600 0.089 0.000 1.695 23 M HN 0.088 nan 8.290 nan 0.000 0.481 24 S N 0.870 116.542 115.700 -0.047 0.000 2.546 24 S HA 0.094 4.564 4.470 0.000 0.000 0.290 24 S C 0.376 174.956 174.600 -0.032 0.000 1.262 24 S CA -0.252 57.835 58.200 -0.188 0.000 1.083 24 S CB -0.063 62.706 63.200 -0.719 0.000 0.859 24 S HN 0.638 nan 8.310 nan 0.000 0.495 25 F N 5.843 125.686 119.950 -0.178 0.000 2.113 25 F HA 0.051 4.578 4.527 0.000 0.000 0.297 25 F C 1.922 177.622 175.800 -0.167 0.000 1.103 25 F CA 1.610 59.534 58.000 -0.127 0.000 1.248 25 F CB -0.561 38.358 39.000 -0.136 0.000 0.999 25 F HN 0.699 nan 8.300 nan 0.000 0.475 26 K N -0.601 119.562 120.400 -0.396 0.000 2.113 26 K HA -0.247 4.073 4.320 0.000 0.000 0.208 26 K C 2.003 178.376 176.600 -0.379 0.000 1.047 26 K CA 2.119 58.032 56.287 -0.625 0.000 0.928 26 K CB -0.645 31.396 32.500 -0.765 0.000 0.716 26 K HN 0.534 nan 8.250 nan 0.000 0.446 27 H N -0.296 118.581 119.070 -0.322 0.000 2.326 27 H HA -0.030 4.526 4.556 0.000 0.000 0.301 27 H C 2.421 177.605 175.328 -0.239 0.000 1.081 27 H CA 0.853 56.726 56.048 -0.292 0.000 1.334 27 H CB 0.201 29.925 29.762 -0.062 0.000 1.385 27 H HN 0.116 nan 8.280 nan 0.000 0.504 28 S N 0.929 116.643 115.700 0.023 0.000 2.365 28 S HA -0.179 4.291 4.470 0.000 0.000 0.225 28 S C 1.892 176.438 174.600 -0.090 0.000 1.039 28 S CA 1.342 59.610 58.200 0.112 0.000 1.033 28 S CB -0.128 63.253 63.200 0.302 0.000 0.887 28 S HN 0.400 nan 8.310 nan 0.000 0.447 29 K N 1.606 121.822 120.400 -0.307 0.000 2.020 29 K HA -0.097 4.223 4.320 0.000 0.000 0.212 29 K C 2.478 178.925 176.600 -0.256 0.000 1.050 29 K CA 1.391 57.484 56.287 -0.322 0.000 0.929 29 K CB -0.458 31.791 32.500 -0.418 0.000 0.714 29 K HN 0.358 nan 8.250 nan 0.000 0.443 30 A N 1.429 124.075 122.820 -0.290 0.000 1.940 30 A HA -0.161 4.159 4.320 0.000 0.000 0.219 30 A C 2.156 179.609 177.584 -0.218 0.000 1.176 30 A CA 1.409 53.284 52.037 -0.269 0.000 0.631 30 A CB -0.617 18.139 19.000 -0.408 0.000 0.814 30 A HN 0.206 nan 8.150 nan 0.000 0.446 31 I N -0.631 119.764 120.570 -0.291 0.000 2.233 31 I HA -0.201 3.969 4.170 0.000 0.000 0.243 31 I C 3.018 178.878 176.117 -0.428 0.000 1.093 31 I CA 0.877 61.936 61.300 -0.401 0.000 1.380 31 I CB -0.508 37.033 38.000 -0.766 0.000 1.067 31 I HN 0.347 nan 8.210 nan 0.000 0.413 32 A N 1.168 123.744 122.820 -0.406 0.000 1.873 32 A HA -0.297 4.023 4.320 0.000 0.000 0.218 32 A C 2.465 179.966 177.584 -0.137 0.000 1.193 32 A CA 2.184 54.133 52.037 -0.146 0.000 0.629 32 A CB -0.850 18.168 19.000 0.030 0.000 0.826 32 A HN 0.372 nan 8.150 nan 0.000 0.447 33 R N -0.523 119.884 120.500 -0.156 0.000 2.096 33 R HA -0.246 4.094 4.340 0.000 0.000 0.240 33 R C 2.133 178.341 176.300 -0.153 0.000 1.139 33 R CA 2.165 58.177 56.100 -0.147 0.000 0.952 33 R CB -0.290 29.909 30.300 -0.168 0.000 0.854 33 R HN 0.530 nan 8.270 nan 0.000 0.436 34 E N 1.049 121.146 120.200 -0.172 0.000 2.072 34 E HA -0.156 4.194 4.350 0.000 0.000 0.191 34 E C 1.866 178.307 176.600 -0.265 0.000 0.985 34 E CA 1.764 58.040 56.400 -0.207 0.000 0.801 34 E CB -0.263 29.335 29.700 -0.171 0.000 0.750 34 E HN 0.659 nan 8.360 nan 0.000 0.452 35 I N -1.716 118.727 120.570 -0.211 0.000 3.564 35 I HA 0.112 4.282 4.170 0.000 0.000 0.294 35 I C 0.856 176.914 176.117 -0.098 0.000 1.289 35 I CA -0.053 61.147 61.300 -0.167 0.000 1.325 35 I CB -0.239 37.722 38.000 -0.065 0.000 1.039 35 I HN -0.152 nan 8.210 nan 0.000 0.474 36 K N 2.287 122.633 120.400 -0.092 0.000 2.416 36 K HA 0.285 4.605 4.320 0.000 0.000 0.283 36 K C 1.144 177.712 176.600 -0.053 0.000 1.037 36 K CA 1.068 57.323 56.287 -0.054 0.000 0.995 36 K CB 0.346 32.816 32.500 -0.050 0.000 0.938 36 K HN 0.493 nan 8.250 nan 0.000 0.475 37 G N 3.310 112.094 108.800 -0.028 0.000 2.258 37 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 37 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 37 G C -0.057 174.825 174.900 -0.030 0.000 1.006 37 G CA 0.013 45.097 45.100 -0.026 0.000 0.620 37 G HN 0.601 nan 8.290 nan 0.000 0.511 38 K N 0.794 121.167 120.400 -0.044 0.000 2.187 38 K HA 0.461 4.781 4.320 0.000 0.000 0.247 38 K C 0.386 176.980 176.600 -0.010 0.000 1.019 38 K CA 0.255 56.519 56.287 -0.039 0.000 0.893 38 K CB 0.318 32.780 32.500 -0.065 0.000 1.025 38 K HN 0.095 nan 8.250 nan 0.000 0.500 39 T N 0.862 115.416 114.554 0.000 0.000 2.910 39 T HA 0.137 4.487 4.350 0.000 0.000 0.293 39 T C 1.341 176.056 174.700 0.025 0.000 1.015 39 T CA 0.020 62.128 62.100 0.013 0.000 1.094 39 T CB 1.335 70.213 68.868 0.017 0.000 0.968 39 T HN 0.649 nan 8.240 nan 0.000 0.521 40 A N 3.535 126.372 122.820 0.028 0.000 1.903 40 A HA -0.095 4.225 4.320 0.000 0.000 0.219 40 A C 2.420 180.035 177.584 0.051 0.000 1.191 40 A CA 2.435 54.497 52.037 0.041 0.000 0.638 40 A CB -1.376 17.645 19.000 0.034 0.000 0.823 40 A HN 0.935 nan 8.150 nan 0.000 0.451 41 G N -1.037 107.790 108.800 0.046 0.000 2.408 41 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 41 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 41 G C 1.421 176.355 174.900 0.058 0.000 1.150 41 G CA 0.936 46.066 45.100 0.050 0.000 0.776 41 G HN 0.677 nan 8.290 nan 0.000 0.542 42 E N 0.579 120.810 120.200 0.051 0.000 2.058 42 E HA -0.094 4.256 4.350 0.000 0.000 0.194 42 E C 2.956 179.613 176.600 0.094 0.000 0.997 42 E CA 0.879 57.313 56.400 0.057 0.000 0.801 42 E CB -0.218 29.498 29.700 0.028 0.000 0.746 42 E HN 0.392 nan 8.360 nan 0.000 0.450 43 A N 0.993 123.863 122.820 0.083 0.000 1.940 43 A HA -0.167 4.153 4.320 0.000 0.000 0.219 43 A C 2.513 180.199 177.584 0.170 0.000 1.176 43 A CA 1.332 53.446 52.037 0.128 0.000 0.631 43 A CB -0.706 18.348 19.000 0.091 0.000 0.814 43 A HN 0.115 nan 8.150 nan 0.000 0.446 44 V N 0.619 120.604 119.914 0.118 0.000 2.261 44 V HA -0.262 3.858 4.120 0.000 0.000 0.246 44 V C 2.234 178.382 176.094 0.090 0.000 1.047 44 V CA 2.292 64.651 62.300 0.099 0.000 1.015 44 V CB -0.836 31.032 31.823 0.075 0.000 0.642 44 V HN 0.522 nan 8.190 nan 0.000 0.446 45 D N -1.066 119.388 120.400 0.090 0.000 2.123 45 D HA -0.225 4.415 4.640 0.000 0.000 0.196 45 D C 1.949 178.301 176.300 0.086 0.000 0.992 45 D CA 1.858 55.903 54.000 0.075 0.000 0.833 45 D CB -0.263 40.581 40.800 0.073 0.000 0.954 45 D HN 0.590 nan 8.370 nan 0.000 0.455 46 Y N 1.809 122.119 120.300 0.016 0.000 2.070 46 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 46 Y C 2.323 178.232 175.900 0.015 0.000 1.148 46 Y CA 1.459 59.565 58.100 0.011 0.000 1.125 46 Y CB -0.664 37.795 38.460 -0.001 0.000 0.975 46 Y HN -0.102 nan 8.280 nan 0.000 0.492 47 L N 0.137 121.284 121.223 -0.127 0.000 2.079 47 L HA -0.233 4.107 4.340 0.000 0.000 0.210 47 L C 2.396 179.184 176.870 -0.136 0.000 1.081 47 L CA 1.881 56.610 54.840 -0.186 0.000 0.752 47 L CB -0.663 41.406 42.059 0.016 0.000 0.896 47 L HN 0.320 nan 8.230 nan 0.000 0.433 48 E N 0.152 120.316 120.200 -0.060 0.000 2.153 48 E HA -0.210 4.140 4.350 0.000 0.000 0.194 48 E C 2.261 178.823 176.600 -0.063 0.000 0.988 48 E CA 1.104 57.482 56.400 -0.037 0.000 0.811 48 E CB -0.145 29.553 29.700 -0.005 0.000 0.746 48 E HN 0.525 nan 8.360 nan 0.000 0.466 49 A N 0.764 123.524 122.820 -0.101 0.000 2.014 49 A HA -0.072 4.248 4.320 0.000 0.000 0.218 49 A C 2.413 179.932 177.584 -0.108 0.000 1.163 49 A CA 0.690 52.671 52.037 -0.092 0.000 0.652 49 A CB -0.216 18.735 19.000 -0.081 0.000 0.808 49 A HN 0.091 nan 8.150 nan 0.000 0.449 50 V N 0.292 120.087 119.914 -0.198 0.000 2.323 50 V HA -0.228 3.892 4.120 0.000 0.000 0.244 50 V C 2.370 178.456 176.094 -0.013 0.000 1.041 50 V CA 1.818 64.048 62.300 -0.117 0.000 1.025 50 V CB -0.749 30.914 31.823 -0.267 0.000 0.656 50 V HN 0.563 nan 8.190 nan 0.000 0.451 51 I N 0.113 120.655 120.570 -0.046 0.000 2.264 51 I HA -0.252 3.918 4.170 0.000 0.000 0.248 51 I C 2.551 178.645 176.117 -0.040 0.000 1.111 51 I CA 1.581 62.868 61.300 -0.021 0.000 1.382 51 I CB -0.302 37.690 38.000 -0.014 0.000 1.060 51 I HN 0.310 nan 8.210 nan 0.000 0.418 52 E N 0.689 120.858 120.200 -0.053 0.000 2.274 52 E HA -0.026 4.324 4.350 0.000 0.000 0.194 52 E C 1.414 177.938 176.600 -0.128 0.000 0.996 52 E CA 0.842 57.200 56.400 -0.071 0.000 0.840 52 E CB -0.113 29.554 29.700 -0.054 0.000 0.772 52 E HN 0.477 nan 8.360 nan 0.000 0.491 53 G N 0.546 109.259 108.800 -0.146 0.000 2.132 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 53 G C 0.366 175.114 174.900 -0.253 0.000 1.000 53 G CA 0.453 45.312 45.100 -0.401 0.000 0.693 53 G HN 0.282 nan 8.290 nan 0.000 0.515 54 D N -0.626 119.747 120.400 -0.045 0.000 2.379 54 D HA 0.208 4.848 4.640 0.000 0.000 0.208 54 D C 0.950 177.309 176.300 0.099 0.000 1.065 54 D CA 0.681 54.688 54.000 0.012 0.000 0.848 54 D CB 0.642 41.436 40.800 -0.010 0.000 0.949 54 D HN 0.498 nan 8.370 nan 0.000 0.509 55 Q N 0.854 120.742 119.800 0.147 0.000 2.275 55 Q HA 0.296 4.636 4.340 0.000 0.000 0.266 55 Q C -2.753 173.275 176.000 0.047 0.000 1.002 55 Q CA -1.795 54.063 55.803 0.091 0.000 0.761 55 Q CB 3.263 31.964 28.738 -0.061 0.000 1.255 55 Q HN -0.119 nan 8.270 nan 0.000 0.446 56 P HA 0.132 nan 4.420 nan 0.000 0.284 56 P C -0.758 176.439 177.300 -0.172 0.000 1.253 56 P CA -0.319 62.506 63.100 -0.459 0.000 0.800 56 P CB 1.361 32.783 31.700 -0.462 0.000 0.961 57 V N 6.157 125.951 119.914 -0.200 0.000 2.406 57 V HA 0.188 4.308 4.120 0.000 0.000 0.272 57 V C -1.997 174.172 176.094 0.125 0.000 1.043 57 V CA -1.887 60.458 62.300 0.073 0.000 0.915 57 V CB 0.822 32.740 31.823 0.159 0.000 0.988 57 V HN 0.513 nan 8.190 nan 0.000 0.466 58 P HA 0.104 nan 4.420 nan 0.000 0.266 58 P C -0.640 176.872 177.300 0.352 0.000 1.215 58 P CA 0.413 63.635 63.100 0.203 0.000 0.763 58 P CB 0.026 31.772 31.700 0.078 0.000 0.806 59 F N 3.633 123.621 119.950 0.064 0.000 2.309 59 F HA 0.240 4.767 4.527 0.000 0.000 0.366 59 F C 1.426 177.269 175.800 0.072 0.000 1.104 59 F CA -0.456 57.574 58.000 0.049 0.000 1.179 59 F CB 0.867 39.929 39.000 0.103 0.000 1.437 59 F HN 0.251 nan 8.300 nan 0.000 0.528 60 K N 1.253 121.566 120.400 -0.144 0.000 2.284 60 K HA -0.041 4.279 4.320 0.000 0.000 0.198 60 K C 1.646 178.074 176.600 -0.286 0.000 1.048 60 K CA 0.418 56.383 56.287 -0.537 0.000 0.987 60 K CB 0.358 32.235 32.500 -1.039 0.000 0.800 60 K HN 0.563 nan 8.250 nan 0.000 0.486 61 Q N -0.032 119.598 119.800 -0.284 0.000 2.388 61 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 61 Q C 0.181 175.939 176.000 -0.404 0.000 0.946 61 Q CA 0.328 55.895 55.803 -0.394 0.000 0.880 61 Q CB 0.696 29.069 28.738 -0.608 0.000 0.997 61 Q HN 0.331 nan 8.270 nan 0.000 0.552 62 H N 1.935 120.973 119.070 -0.053 0.000 2.652 62 H HA 0.130 4.686 4.556 0.000 0.000 0.233 62 H C -0.350 175.070 175.328 0.152 0.000 1.762 62 H CA -0.007 56.040 56.048 -0.002 0.000 1.285 62 H CB -0.133 29.564 29.762 -0.107 0.000 1.668 62 H HN 0.420 nan 8.280 nan 0.000 0.550 63 N N -0.474 118.375 118.700 0.249 0.000 2.177 63 N HA -0.077 4.663 4.740 0.000 0.000 0.218 63 N C 0.063 175.705 175.510 0.219 0.000 1.182 63 N CA -0.366 52.873 53.050 0.316 0.000 0.882 63 N CB 0.121 38.836 38.487 0.378 0.000 1.052 63 N HN 0.095 nan 8.380 nan 0.000 0.519 64 S N -0.422 115.382 115.700 0.173 0.000 2.525 64 S HA 0.428 4.898 4.470 0.000 0.000 0.285 64 S C 1.415 176.076 174.600 0.102 0.000 1.283 64 S CA 0.130 58.401 58.200 0.119 0.000 1.072 64 S CB 0.243 63.501 63.200 0.096 0.000 0.867 64 S HN 0.731 nan 8.310 nan 0.000 0.492 65 G N 1.688 110.528 108.800 0.066 0.000 2.184 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 65 G C 0.087 175.006 174.900 0.032 0.000 0.975 65 G CA 0.028 45.150 45.100 0.037 0.000 0.642 65 G HN 1.170 nan 8.290 nan 0.000 0.536 66 V N 1.383 121.334 119.914 0.062 0.000 2.530 66 V HA 0.583 4.703 4.120 0.000 0.000 0.282 66 V C 1.420 177.511 176.094 -0.005 0.000 1.048 66 V CA 0.088 62.412 62.300 0.041 0.000 0.997 66 V CB 1.216 33.092 31.823 0.089 0.000 0.987 66 V HN 0.692 nan 8.190 nan 0.000 0.477 67 G N 2.800 111.575 108.800 -0.042 0.000 2.467 67 G HA2 0.270 4.230 3.960 0.000 0.000 0.257 67 G HA3 0.270 4.230 3.960 0.000 0.000 0.257 67 G C -0.274 174.625 174.900 -0.002 0.000 1.227 67 G CA -0.394 44.656 45.100 -0.083 0.000 0.835 67 G HN 0.854 nan 8.290 nan 0.000 0.556 68 H N 1.112 120.133 119.070 -0.081 0.000 2.848 68 H HA 0.145 4.701 4.556 0.000 0.000 0.341 68 H C 0.018 175.299 175.328 -0.078 0.000 1.060 68 H CA -0.122 55.864 56.048 -0.103 0.000 1.444 68 H CB 0.930 30.622 29.762 -0.115 0.000 1.446 68 H HN 0.079 nan 8.280 nan 0.000 0.583 69 K N 1.903 122.323 120.400 0.034 0.000 2.274 69 K HA 0.079 4.399 4.320 0.000 0.000 0.262 69 K C 0.871 177.470 176.600 -0.001 0.000 0.961 69 K CA -0.363 55.927 56.287 0.004 0.000 0.833 69 K CB 1.968 34.430 32.500 -0.064 0.000 1.102 69 K HN 0.723 nan 8.250 nan 0.000 0.436 70 S N 2.397 118.107 115.700 0.016 0.000 2.382 70 S HA -0.126 4.344 4.470 0.000 0.000 0.228 70 S C 1.276 175.881 174.600 0.009 0.000 1.027 70 S CA 0.924 59.128 58.200 0.006 0.000 0.991 70 S CB -0.037 63.171 63.200 0.012 0.000 0.823 70 S HN 0.541 nan 8.310 nan 0.000 0.469 71 K N 0.939 121.353 120.400 0.024 0.000 2.442 71 K HA 0.129 4.449 4.320 0.000 0.000 0.198 71 K C 0.019 176.638 176.600 0.031 0.000 1.042 71 K CA 0.215 56.521 56.287 0.033 0.000 0.958 71 K CB -0.307 32.225 32.500 0.054 0.000 0.766 71 K HN 0.287 nan 8.250 nan 0.000 0.474 72 V N 2.242 122.167 119.914 0.019 0.000 2.637 72 V HA -0.012 4.108 4.120 0.000 0.000 0.296 72 V C 0.259 176.377 176.094 0.041 0.000 1.046 72 V CA -0.019 62.306 62.300 0.041 0.000 1.066 72 V CB 1.099 32.955 31.823 0.055 0.000 0.968 72 V HN 0.134 nan 8.190 nan 0.000 0.483 73 D N 2.807 123.243 120.400 0.059 0.000 2.256 73 D HA 0.455 5.095 4.640 0.000 0.000 0.246 73 D C 0.909 177.258 176.300 0.082 0.000 1.042 73 D CA 0.621 54.650 54.000 0.048 0.000 0.841 73 D CB 1.843 42.660 40.800 0.029 0.000 1.223 73 D HN 0.836 nan 8.370 nan 0.000 0.470 74 G N 3.161 112.002 108.800 0.068 0.000 2.175 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 74 G C 0.010 175.046 174.900 0.227 0.000 0.979 74 G CA 0.539 45.700 45.100 0.101 0.000 0.663 74 G HN 0.518 nan 8.290 nan 0.000 0.533 75 W N -0.510 120.747 121.300 -0.071 0.000 2.988 75 W HA 0.418 5.078 4.660 0.000 0.000 0.355 75 W C -0.069 176.369 176.519 -0.135 0.000 1.233 75 W CA 0.243 57.535 57.345 -0.088 0.000 1.176 75 W CB 0.982 30.405 29.460 -0.061 0.000 1.477 75 W HN 0.086 nan 8.180 nan 0.000 0.582 76 D N 1.044 120.791 120.400 -1.089 0.000 2.725 76 D HA 0.221 4.861 4.640 0.000 0.000 0.269 76 D C 0.540 176.566 176.300 -0.457 0.000 1.018 76 D CA 0.335 53.811 54.000 -0.874 0.000 0.956 76 D CB -0.578 39.366 40.800 -1.426 0.000 1.141 76 D HN 0.278 nan 8.370 nan 0.000 0.478 77 A N -0.224 122.397 122.820 -0.332 0.000 2.316 77 A HA 0.704 5.024 4.320 0.000 0.000 0.284 77 A C 0.421 178.092 177.584 0.144 0.000 1.115 77 A CA 0.214 52.295 52.037 0.074 0.000 0.812 77 A CB 0.815 19.939 19.000 0.207 0.000 1.064 77 A HN 0.492 nan 8.150 nan 0.000 0.489 78 G N 0.738 109.477 108.800 -0.100 0.000 2.632 78 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 78 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 78 G C -1.074 173.382 174.900 -0.741 0.000 1.465 78 G CA -0.745 44.143 45.100 -0.353 0.000 0.824 78 G HN 0.792 nan 8.290 nan 0.000 0.509 79 R N -1.267 118.528 120.500 -1.175 0.000 2.947 79 R HA 0.491 4.831 4.340 0.000 0.000 0.253 79 R C -1.364 174.391 176.300 -0.908 0.000 1.208 79 R CA -0.919 54.561 56.100 -1.034 0.000 1.012 79 R CB 1.691 31.382 30.300 -1.015 0.000 1.267 79 R HN 0.508 nan 8.270 nan 0.000 0.473 80 Y N 1.014 121.160 120.300 -0.258 0.000 2.747 80 Y HA 0.262 4.812 4.550 0.000 0.000 0.362 80 Y C -1.916 173.906 175.900 -0.131 0.000 1.026 80 Y CA -2.150 55.855 58.100 -0.160 0.000 1.135 80 Y CB 0.576 38.961 38.460 -0.125 0.000 1.175 80 Y HN 0.164 nan 8.280 nan 0.000 0.643 81 P HA 0.021 nan 4.420 nan 0.000 0.264 81 P C 0.304 177.619 177.300 0.025 0.000 1.537 81 P CA 0.172 63.219 63.100 -0.088 0.000 1.189 81 P CB 0.648 32.165 31.700 -0.305 0.000 1.687 82 E N 3.054 123.288 120.200 0.056 0.000 2.077 82 E HA -0.223 4.127 4.350 0.000 0.000 0.193 82 E C 1.759 178.410 176.600 0.085 0.000 0.989 82 E CA 0.745 57.180 56.400 0.059 0.000 0.800 82 E CB -0.261 29.466 29.700 0.046 0.000 0.746 82 E HN 0.251 nan 8.360 nan 0.000 0.452 83 K N 0.925 121.393 120.400 0.112 0.000 1.991 83 K HA -0.174 4.146 4.320 0.000 0.000 0.212 83 K C 2.320 179.013 176.600 0.155 0.000 1.049 83 K CA 1.578 57.939 56.287 0.123 0.000 0.932 83 K CB -0.376 32.203 32.500 0.131 0.000 0.717 83 K HN 0.213 nan 8.250 nan 0.000 0.441 84 A N 0.456 123.401 122.820 0.208 0.000 1.933 84 A HA -0.141 4.179 4.320 0.000 0.000 0.218 84 A C 2.157 179.939 177.584 0.329 0.000 1.175 84 A CA 2.080 54.288 52.037 0.285 0.000 0.628 84 A CB -0.567 18.623 19.000 0.317 0.000 0.814 84 A HN 0.383 nan 8.150 nan 0.000 0.444 85 S N -0.241 115.569 115.700 0.183 0.000 2.368 85 S HA -0.136 4.334 4.470 0.000 0.000 0.225 85 S C 1.894 176.597 174.600 0.170 0.000 1.030 85 S CA 1.558 59.843 58.200 0.141 0.000 0.999 85 S CB -0.222 63.002 63.200 0.039 0.000 0.844 85 S HN 0.645 nan 8.310 nan 0.000 0.459 86 K N 1.218 121.695 120.400 0.129 0.000 2.209 86 K HA 0.042 4.362 4.320 0.000 0.000 0.204 86 K C 2.208 178.876 176.600 0.112 0.000 1.048 86 K CA 1.003 57.351 56.287 0.101 0.000 0.940 86 K CB -0.201 32.343 32.500 0.074 0.000 0.729 86 K HN 0.338 nan 8.250 nan 0.000 0.451 87 A N 0.473 123.382 122.820 0.147 0.000 1.930 87 A HA -0.043 4.277 4.320 0.000 0.000 0.215 87 A C 1.767 179.389 177.584 0.064 0.000 1.176 87 A CA 0.827 52.918 52.037 0.090 0.000 0.632 87 A CB -0.435 18.615 19.000 0.084 0.000 0.819 87 A HN 0.153 nan 8.150 nan 0.000 0.445 88 F N 0.186 120.161 119.950 0.042 0.000 2.325 88 F HA -0.006 4.521 4.527 0.000 0.000 0.299 88 F C 2.019 177.843 175.800 0.041 0.000 1.090 88 F CA 0.852 58.877 58.000 0.042 0.000 1.392 88 F CB -0.202 38.828 39.000 0.050 0.000 1.053 88 F HN 0.100 nan 8.300 nan 0.000 0.521 89 L N -0.573 120.772 121.223 0.204 0.000 2.056 89 L HA -0.220 4.120 4.340 0.000 0.000 0.207 89 L C 2.035 178.952 176.870 0.079 0.000 1.078 89 L CA 1.208 56.124 54.840 0.127 0.000 0.749 89 L CB -0.603 41.514 42.059 0.098 0.000 0.901 89 L HN 0.021 nan 8.230 nan 0.000 0.433 90 D N -0.005 120.428 120.400 0.055 0.000 2.149 90 D HA -0.190 4.450 4.640 0.000 0.000 0.198 90 D C 2.026 178.332 176.300 0.009 0.000 0.990 90 D CA 1.035 55.049 54.000 0.024 0.000 0.839 90 D CB -0.057 40.748 40.800 0.007 0.000 0.948 90 D HN 0.119 nan 8.370 nan 0.000 0.460 91 L N 0.317 121.533 121.223 -0.012 0.000 2.056 91 L HA -0.078 4.262 4.340 0.000 0.000 0.207 91 L C 2.133 179.015 176.870 0.020 0.000 1.078 91 L CA 1.363 56.184 54.840 -0.031 0.000 0.749 91 L CB -0.449 41.538 42.059 -0.120 0.000 0.901 91 L HN 0.012 nan 8.230 nan 0.000 0.433 92 L N -0.657 120.600 121.223 0.057 0.000 2.093 92 L HA -0.180 4.160 4.340 0.000 0.000 0.208 92 L C 2.558 179.458 176.870 0.051 0.000 1.085 92 L CA 1.476 56.357 54.840 0.068 0.000 0.755 92 L CB -0.549 41.568 42.059 0.097 0.000 0.904 92 L HN 0.429 nan 8.230 nan 0.000 0.435 93 E N 0.464 120.691 120.200 0.046 0.000 2.110 93 E HA -0.272 4.078 4.350 0.000 0.000 0.193 93 E C 1.885 178.503 176.600 0.031 0.000 0.988 93 E CA 1.564 57.987 56.400 0.038 0.000 0.804 93 E CB 0.068 29.789 29.700 0.034 0.000 0.745 93 E HN 0.435 nan 8.360 nan 0.000 0.458 94 N N 0.079 118.793 118.700 0.024 0.000 2.080 94 N HA -0.136 4.604 4.740 0.000 0.000 0.189 94 N C 1.745 177.270 175.510 0.025 0.000 1.036 94 N CA 1.887 54.948 53.050 0.019 0.000 0.846 94 N CB -0.269 38.225 38.487 0.011 0.000 1.015 94 N HN 0.212 nan 8.380 nan 0.000 0.423 95 A N 0.155 122.992 122.820 0.029 0.000 1.892 95 A HA -0.133 4.187 4.320 0.000 0.000 0.218 95 A C 2.408 180.006 177.584 0.024 0.000 1.188 95 A CA 1.902 53.954 52.037 0.025 0.000 0.631 95 A CB -1.128 17.888 19.000 0.027 0.000 0.822 95 A HN 0.220 nan 8.150 nan 0.000 0.447 96 V N -0.145 119.788 119.914 0.033 0.000 2.407 96 V HA -0.169 3.951 4.120 0.000 0.000 0.248 96 V C 2.791 178.920 176.094 0.058 0.000 1.055 96 V CA 1.894 64.219 62.300 0.042 0.000 1.049 96 V CB -1.423 30.428 31.823 0.046 0.000 0.662 96 V HN 0.645 nan 8.190 nan 0.000 0.455 97 G N 0.102 108.932 108.800 0.051 0.000 2.421 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 97 G C 1.369 176.317 174.900 0.080 0.000 1.171 97 G CA 1.174 46.308 45.100 0.056 0.000 0.775 97 G HN 0.628 nan 8.290 nan 0.000 0.543 98 N N 0.889 119.628 118.700 0.065 0.000 2.188 98 N HA -0.015 4.725 4.740 0.000 0.000 0.184 98 N C 2.537 178.140 175.510 0.154 0.000 1.018 98 N CA 0.688 53.792 53.050 0.090 0.000 0.858 98 N CB -0.139 38.379 38.487 0.051 0.000 0.989 98 N HN 0.364 nan 8.380 nan 0.000 0.426 99 A N 1.498 124.386 122.820 0.113 0.000 1.902 99 A HA -0.161 4.159 4.320 0.000 0.000 0.217 99 A C 1.683 179.439 177.584 0.288 0.000 1.181 99 A CA 1.447 53.576 52.037 0.153 0.000 0.623 99 A CB -0.204 18.814 19.000 0.030 0.000 0.818 99 A HN 0.150 nan 8.150 nan 0.000 0.443 100 D N -1.456 119.061 120.400 0.196 0.000 2.149 100 D HA -0.120 4.520 4.640 0.000 0.000 0.201 100 D C 1.650 178.050 176.300 0.167 0.000 0.972 100 D CA 1.562 55.663 54.000 0.169 0.000 0.835 100 D CB -0.484 40.389 40.800 0.122 0.000 0.966 100 D HN 0.706 nan 8.370 nan 0.000 0.476 101 H N 0.854 119.977 119.070 0.088 0.000 2.518 101 H HA 0.014 4.570 4.556 0.000 0.000 0.289 101 H C 1.475 176.844 175.328 0.067 0.000 1.051 101 H CA 1.241 57.328 56.048 0.064 0.000 1.280 101 H CB 0.204 29.999 29.762 0.056 0.000 1.380 101 H HN 0.102 nan 8.280 nan 0.000 0.566 102 Q N -1.262 118.628 119.800 0.151 0.000 2.319 102 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 102 Q C 1.046 176.977 176.000 -0.114 0.000 0.896 102 Q CA 0.354 56.204 55.803 0.078 0.000 0.942 102 Q CB 1.071 30.019 28.738 0.350 0.000 1.083 102 Q HN 0.672 nan 8.270 nan 0.000 0.510 103 G N 0.284 109.045 108.800 -0.064 0.000 2.176 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 103 G C -0.038 174.769 174.900 -0.155 0.000 0.986 103 G CA -0.388 44.622 45.100 -0.150 0.000 0.643 103 G HN 0.233 nan 8.290 nan 0.000 0.522 104 F N 0.785 120.738 119.950 0.005 0.000 2.390 104 F HA 0.540 5.067 4.527 0.000 0.000 0.307 104 F C 0.876 176.685 175.800 0.015 0.000 1.227 104 F CA 0.010 58.016 58.000 0.010 0.000 1.179 104 F CB 0.512 39.520 39.000 0.015 0.000 1.280 104 F HN -0.040 nan 8.300 nan 0.000 0.548 105 D N 0.446 120.995 120.400 0.248 0.000 2.499 105 D HA 0.209 4.849 4.640 0.000 0.000 0.225 105 D C 1.074 177.446 176.300 0.120 0.000 1.124 105 D CA -0.055 54.028 54.000 0.137 0.000 0.938 105 D CB 0.666 41.524 40.800 0.098 0.000 1.014 105 D HN 0.571 nan 8.370 nan 0.000 0.517 106 G N 3.118 111.985 108.800 0.111 0.000 2.764 106 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 106 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 106 G C 1.191 176.121 174.900 0.050 0.000 1.259 106 G CA 0.941 46.085 45.100 0.073 0.000 0.793 106 G HN 0.587 nan 8.290 nan 0.000 0.633 107 E N 0.641 120.872 120.200 0.051 0.000 2.171 107 E HA -0.115 4.235 4.350 0.000 0.000 0.197 107 E C 2.751 179.375 176.600 0.039 0.000 0.997 107 E CA 0.831 57.257 56.400 0.044 0.000 0.810 107 E CB -0.239 29.486 29.700 0.043 0.000 0.738 107 E HN 0.461 nan 8.360 nan 0.000 0.467 108 A N 0.540 123.386 122.820 0.044 0.000 2.167 108 A HA 0.012 4.332 4.320 0.000 0.000 0.214 108 A C 1.156 178.759 177.584 0.032 0.000 1.151 108 A CA 0.197 52.258 52.037 0.040 0.000 0.735 108 A CB -0.213 18.815 19.000 0.047 0.000 0.802 108 A HN 0.113 nan 8.150 nan 0.000 0.467 109 M N 0.705 120.319 119.600 0.023 0.000 2.242 109 M HA 0.138 4.618 4.480 0.000 0.000 0.344 109 M C -0.167 176.132 176.300 -0.002 0.000 1.140 109 M CA 0.228 55.528 55.300 -0.001 0.000 1.160 109 M CB 0.939 33.512 32.600 -0.045 0.000 1.491 109 M HN 0.124 nan 8.290 nan 0.000 0.459 110 T N 3.709 118.259 114.554 -0.007 0.000 2.856 110 T HA 0.360 4.710 4.350 0.000 0.000 0.292 110 T C 0.345 175.045 174.700 -0.000 0.000 0.980 110 T CA -0.434 61.665 62.100 -0.002 0.000 1.091 110 T CB 0.287 69.155 68.868 -0.000 0.000 0.936 110 T HN 0.446 nan 8.240 nan 0.000 0.503 111 I N 3.946 124.521 120.570 0.009 0.000 2.349 111 I HA 0.071 4.241 4.170 0.000 0.000 0.302 111 I C 1.778 177.915 176.117 0.033 0.000 1.180 111 I CA -0.015 61.298 61.300 0.022 0.000 1.405 111 I CB 0.150 38.163 38.000 0.023 0.000 1.474 111 I HN 0.719 nan 8.210 nan 0.000 0.632 112 K N 4.886 125.313 120.400 0.044 0.000 2.057 112 K HA -0.103 4.217 4.320 0.000 0.000 0.207 112 K C 0.627 177.318 176.600 0.152 0.000 1.049 112 K CA 1.296 57.624 56.287 0.068 0.000 0.931 112 K CB 0.291 32.820 32.500 0.048 0.000 0.714 112 K HN 0.555 nan 8.250 nan 0.000 0.440 113 H N -1.210 117.880 119.070 0.033 0.000 2.974 113 H HA 0.358 4.914 4.556 0.000 0.000 0.366 113 H C -2.127 173.254 175.328 0.087 0.000 1.155 113 H CA -0.752 55.331 56.048 0.059 0.000 1.186 113 H CB 2.242 32.049 29.762 0.075 0.000 1.799 113 H HN -0.056 nan 8.280 nan 0.000 0.541 114 V N 3.905 123.561 119.914 -0.431 0.000 2.766 114 V HA 0.635 4.755 4.120 0.000 0.000 0.286 114 V C -1.807 174.118 176.094 -0.282 0.000 1.237 114 V CA 0.166 62.324 62.300 -0.238 0.000 0.934 114 V CB 0.851 32.680 31.823 0.010 0.000 1.068 114 V HN 0.963 nan 8.190 nan 0.000 0.451 115 A N 5.274 127.945 122.820 -0.249 0.000 2.498 115 A HA 1.059 5.379 4.320 0.000 0.000 0.298 115 A C -0.378 177.188 177.584 -0.029 0.000 1.075 115 A CA -0.157 51.792 52.037 -0.146 0.000 0.714 115 A CB 2.103 21.016 19.000 -0.144 0.000 1.299 115 A HN 2.190 nan 8.150 nan 0.000 0.407 116 A N 0.947 123.717 122.820 -0.084 0.000 2.337 116 A HA 0.807 5.127 4.320 0.000 0.000 0.329 116 A C -0.904 176.688 177.584 0.012 0.000 1.146 116 A CA -0.390 51.710 52.037 0.105 0.000 0.800 116 A CB 0.549 19.689 19.000 0.233 0.000 1.220 116 A HN 0.967 nan 8.150 nan 0.000 0.472 117 H N 0.232 119.464 119.070 0.270 0.000 2.717 117 H HA 0.446 5.002 4.556 0.000 0.000 0.366 117 H C -0.594 174.507 175.328 -0.378 0.000 1.132 117 H CA -0.645 55.427 56.048 0.039 0.000 1.180 117 H CB 1.743 31.491 29.762 -0.022 0.000 1.678 117 H HN 0.623 nan 8.280 nan 0.000 0.537 118 K N 2.700 122.635 120.400 -0.775 0.000 2.231 118 K HA 0.174 4.494 4.320 0.000 0.000 0.275 118 K C 0.152 176.541 176.600 -0.352 0.000 1.105 118 K CA -0.134 55.646 56.287 -0.845 0.000 0.931 118 K CB 0.359 32.163 32.500 -1.160 0.000 1.296 118 K HN 0.451 nan 8.250 nan 0.000 0.446 119 V N 2.947 122.724 119.914 -0.228 0.000 2.970 119 V HA 0.022 4.142 4.120 0.000 0.000 0.260 119 V C 1.021 177.039 176.094 -0.126 0.000 1.100 119 V CA 1.450 63.665 62.300 -0.141 0.000 1.122 119 V CB -0.245 31.513 31.823 -0.109 0.000 0.721 119 V HN 1.046 nan 8.190 nan 0.000 0.483 120 G N -0.922 107.789 108.800 -0.147 0.000 2.343 120 G HA2 0.264 4.224 3.960 0.000 0.000 0.289 120 G HA3 0.264 4.224 3.960 0.000 0.000 0.289 120 G C -1.576 173.261 174.900 -0.105 0.000 1.295 120 G CA -0.731 44.303 45.100 -0.111 0.000 0.869 120 G HN 0.101 nan 8.290 nan 0.000 0.522 121 E N -0.348 119.807 120.200 -0.075 0.000 2.288 121 E HA 0.407 4.757 4.350 0.000 0.000 0.268 121 E C -0.947 175.628 176.600 -0.041 0.000 0.885 121 E CA -0.660 55.703 56.400 -0.063 0.000 0.767 121 E CB 2.682 32.347 29.700 -0.058 0.000 1.220 121 E HN 0.457 nan 8.360 nan 0.000 0.427 122 Q N 3.047 122.828 119.800 -0.032 0.000 2.390 122 Q HA 0.117 4.457 4.340 0.000 0.000 0.249 122 Q C -0.720 175.280 176.000 0.001 0.000 0.996 122 Q CA -0.418 55.376 55.803 -0.014 0.000 0.899 122 Q CB 0.693 29.426 28.738 -0.008 0.000 1.216 122 Q HN 0.426 nan 8.270 nan 0.000 0.465 123 Q N 1.779 121.583 119.800 0.007 0.000 2.330 123 Q HA 0.325 4.665 4.340 0.000 0.000 0.279 123 Q C -0.057 175.975 176.000 0.053 0.000 1.024 123 Q CA 0.264 56.081 55.803 0.025 0.000 0.900 123 Q CB 0.941 29.691 28.738 0.019 0.000 1.221 123 Q HN 0.715 nan 8.270 nan 0.000 0.396 124 G N 1.233 110.086 108.800 0.089 0.000 2.672 124 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 124 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 124 G C -1.483 173.515 174.900 0.164 0.000 1.375 124 G CA -0.671 44.513 45.100 0.140 0.000 0.890 124 G HN 0.379 nan 8.290 nan 0.000 0.476 125 R N -0.387 120.192 120.500 0.130 0.000 2.628 125 R HA 0.643 4.983 4.340 0.000 0.000 0.288 125 R C -1.016 175.287 176.300 0.006 0.000 0.980 125 R CA -0.871 55.283 56.100 0.090 0.000 0.891 125 R CB 1.851 32.175 30.300 0.040 0.000 1.188 125 R HN 0.510 nan 8.270 nan 0.000 0.450 126 K N 4.123 124.508 120.400 -0.024 0.000 2.413 126 K HA 0.562 4.882 4.320 0.000 0.000 0.257 126 K C -2.710 173.802 176.600 -0.146 0.000 0.946 126 K CA -2.230 53.915 56.287 -0.237 0.000 0.823 126 K CB 1.710 33.910 32.500 -0.500 0.000 1.109 126 K HN 0.269 nan 8.250 nan 0.000 0.427 127 P HA 0.217 nan 4.420 nan 0.000 0.276 127 P C -0.824 176.419 177.300 -0.095 0.000 1.253 127 P CA -0.296 62.746 63.100 -0.097 0.000 0.766 127 P CB 0.725 32.370 31.700 -0.092 0.000 0.845 128 R N 2.348 122.816 120.500 -0.053 0.000 2.810 128 R HA 0.757 5.097 4.340 0.000 0.000 0.245 128 R C 0.305 176.589 176.300 -0.027 0.000 1.168 128 R CA -1.154 54.924 56.100 -0.037 0.000 1.096 128 R CB 0.147 30.442 30.300 -0.008 0.000 1.259 128 R HN 0.376 nan 8.270 nan 0.000 0.518 129 A N 0.790 123.600 122.820 -0.017 0.000 2.366 129 A HA 0.285 4.605 4.320 0.000 0.000 0.250 129 A C 0.552 178.132 177.584 -0.007 0.000 1.099 129 A CA -0.115 51.915 52.037 -0.012 0.000 0.794 129 A CB -0.075 18.921 19.000 -0.007 0.000 1.056 129 A HN 0.795 nan 8.150 nan 0.000 0.499 130 M N -1.199 118.397 119.600 -0.007 0.000 2.818 130 M HA -0.217 4.263 4.480 0.000 0.000 0.194 130 M C 1.030 177.327 176.300 -0.005 0.000 0.586 130 M CA 1.481 56.778 55.300 -0.004 0.000 0.664 130 M CB -2.837 29.763 32.600 -0.000 0.000 2.418 130 M HN 2.459 nan 8.290 nan 0.000 0.517 131 G N 0.352 109.147 108.800 -0.008 0.000 2.148 131 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 131 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 131 G C 0.147 175.043 174.900 -0.007 0.000 0.981 131 G CA 0.842 45.937 45.100 -0.009 0.000 0.670 131 G HN 0.857 nan 8.290 nan 0.000 0.528 132 R N 0.138 120.635 120.500 -0.006 0.000 2.720 132 R HA 0.823 5.163 4.340 0.000 0.000 0.272 132 R C -0.133 176.165 176.300 -0.004 0.000 0.991 132 R CA 0.102 56.201 56.100 -0.001 0.000 1.010 132 R CB 1.453 31.756 30.300 0.005 0.000 1.141 132 R HN 0.795 nan 8.270 nan 0.000 0.494 133 A N 1.247 124.068 122.820 0.003 0.000 2.413 133 A HA 0.631 4.951 4.320 0.000 0.000 0.307 133 A C -1.147 176.454 177.584 0.028 0.000 1.087 133 A CA -0.578 51.462 52.037 0.004 0.000 0.750 133 A CB 1.805 20.804 19.000 -0.001 0.000 1.296 133 A HN 0.893 nan 8.150 nan 0.000 0.423 134 S N 0.076 115.806 115.700 0.050 0.000 2.588 134 S HA 0.810 5.280 4.470 0.000 0.000 0.275 134 S C 0.022 174.707 174.600 0.141 0.000 1.130 134 S CA -0.166 58.086 58.200 0.087 0.000 0.855 134 S CB 1.166 64.426 63.200 0.100 0.000 1.116 134 S HN 2.260 nan 8.310 nan 0.000 0.472 135 A N 1.286 124.186 122.820 0.133 0.000 2.555 135 A HA 0.360 4.680 4.320 0.000 0.000 0.233 135 A C -0.162 177.597 177.584 0.292 0.000 1.060 135 A CA -0.023 52.106 52.037 0.153 0.000 0.759 135 A CB -0.174 18.874 19.000 0.080 0.000 0.995 135 A HN 1.116 nan 8.150 nan 0.000 0.506 136 W N 3.638 124.936 121.300 -0.003 0.000 1.169 136 W HA 0.143 4.803 4.660 0.000 0.000 0.318 136 W C -1.071 175.445 176.519 -0.005 0.000 0.906 136 W CA -0.778 56.565 57.345 -0.003 0.000 1.379 136 W CB 0.400 29.860 29.460 -0.001 0.000 1.491 136 W HN 0.859 nan 8.180 nan 0.000 0.459 137 N N 1.169 119.842 118.700 -0.045 0.000 2.476 137 N HA 0.411 5.151 4.740 0.000 0.000 0.275 137 N C -0.403 175.036 175.510 -0.118 0.000 1.190 137 N CA -0.151 52.869 53.050 -0.049 0.000 0.977 137 N CB 1.549 40.013 38.487 -0.038 0.000 1.200 137 N HN -0.119 nan 8.380 nan 0.000 0.515 138 S N 0.734 116.392 115.700 -0.070 0.000 2.473 138 S HA 0.525 4.995 4.470 0.000 0.000 0.307 138 S C -2.577 171.982 174.600 -0.068 0.000 1.094 138 S CA -1.079 57.076 58.200 -0.074 0.000 1.070 138 S CB 2.097 65.274 63.200 -0.037 0.000 1.019 138 S HN 0.342 nan 8.310 nan 0.000 0.480 139 P HA 0.309 nan 4.420 nan 0.000 0.277 139 P C -1.037 176.223 177.300 -0.067 0.000 1.240 139 P CA -0.549 62.503 63.100 -0.080 0.000 0.798 139 P CB 0.454 32.114 31.700 -0.067 0.000 0.979 140 Q N 0.679 120.424 119.800 -0.091 0.000 2.333 140 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 140 Q C -1.164 174.774 176.000 -0.104 0.000 1.007 140 Q CA -0.837 54.920 55.803 -0.077 0.000 0.810 140 Q CB 2.009 30.703 28.738 -0.074 0.000 1.264 140 Q HN 0.164 nan 8.270 nan 0.000 0.452 141 V N 2.064 121.942 119.914 -0.061 0.000 2.604 141 V HA 0.386 4.506 4.120 0.000 0.000 0.305 141 V C -0.830 175.244 176.094 -0.033 0.000 1.043 141 V CA -0.785 61.489 62.300 -0.042 0.000 0.888 141 V CB 2.267 34.134 31.823 0.073 0.000 0.995 141 V HN 0.693 nan 8.190 nan 0.000 0.429 142 D N 1.643 122.032 120.400 -0.018 0.000 2.252 142 D HA 0.711 5.351 4.640 0.000 0.000 0.245 142 D C -1.063 175.256 176.300 0.032 0.000 1.009 142 D CA -0.019 53.964 54.000 -0.030 0.000 0.870 142 D CB 2.241 43.007 40.800 -0.057 0.000 1.251 142 D HN 0.455 nan 8.370 nan 0.000 0.460 143 V N 1.268 121.157 119.914 -0.043 0.000 2.711 143 V HA 0.434 4.554 4.120 0.000 0.000 0.304 143 V C -1.560 174.491 176.094 -0.073 0.000 1.097 143 V CA -0.693 61.586 62.300 -0.034 0.000 0.906 143 V CB 1.778 33.478 31.823 -0.206 0.000 1.015 143 V HN 0.622 nan 8.190 nan 0.000 0.427 144 E N 6.083 126.280 120.200 -0.005 0.000 2.204 144 E HA 0.720 5.070 4.350 0.000 0.000 0.276 144 E C -1.261 175.383 176.600 0.074 0.000 0.974 144 E CA -0.939 55.460 56.400 -0.002 0.000 0.815 144 E CB 2.620 32.315 29.700 -0.009 0.000 1.119 144 E HN 0.563 nan 8.360 nan 0.000 0.393 145 L N 3.196 124.516 121.223 0.163 0.000 2.408 145 L HA 0.536 4.876 4.340 0.000 0.000 0.268 145 L C -1.706 175.280 176.870 0.195 0.000 0.986 145 L CA -0.675 54.250 54.840 0.141 0.000 0.820 145 L CB 1.776 43.886 42.059 0.085 0.000 1.303 145 L HN 0.725 nan 8.230 nan 0.000 0.411 146 I N 6.009 126.672 120.570 0.156 0.000 2.439 146 I HA 0.373 4.543 4.170 0.000 0.000 0.285 146 I C -0.932 175.199 176.117 0.024 0.000 1.021 146 I CA -0.495 60.856 61.300 0.086 0.000 1.091 146 I CB 1.664 39.737 38.000 0.123 0.000 1.242 146 I HN 0.414 nan 8.210 nan 0.000 0.439 147 L N 6.199 127.394 121.223 -0.047 0.000 2.289 147 L HA 0.523 4.863 4.340 0.000 0.000 0.285 147 L C -0.059 176.722 176.870 -0.149 0.000 1.049 147 L CA -0.241 54.549 54.840 -0.083 0.000 0.804 147 L CB 1.589 43.585 42.059 -0.106 0.000 1.195 147 L HN 0.624 nan 8.230 nan 0.000 0.428 148 E N 2.519 122.656 120.200 -0.105 0.000 2.266 148 E HA 0.287 4.637 4.350 0.000 0.000 0.268 148 E C -1.024 175.536 176.600 -0.067 0.000 0.879 148 E CA -0.726 55.610 56.400 -0.106 0.000 0.762 148 E CB 1.866 31.537 29.700 -0.050 0.000 1.199 148 E HN 0.519 nan 8.360 nan 0.000 0.422 149 E N 2.948 123.125 120.200 -0.038 0.000 2.398 149 E HA 0.255 4.605 4.350 0.000 0.000 0.263 149 E C -2.119 174.500 176.600 0.032 0.000 1.046 149 E CA -0.776 55.649 56.400 0.041 0.000 0.908 149 E CB 0.932 30.713 29.700 0.135 0.000 0.963 149 E HN 0.376 nan 8.360 nan 0.000 0.431 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.114 63.100 0.024 0.000 0.800 150 P CB 0.000 31.712 31.700 0.020 0.000 0.726