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 2yzt_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRRYRVVVER DEEGYFVAHV PELHAHTQAQ SFEELLRRLQ EAIAVSLEEE DATA SEQUENCE RAEVVGLEGA LEIEAA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.235 176.300 -0.109 0.000 0.893 2 R CA 0.000 56.061 56.100 -0.064 0.000 0.921 2 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 3 R N 1.485 121.882 120.500 -0.171 0.000 2.739 3 R HA 0.514 4.852 4.340 -0.002 0.000 0.271 3 R C -0.775 175.247 176.300 -0.462 0.000 1.010 3 R CA -0.983 54.902 56.100 -0.359 0.000 0.897 3 R CB 2.968 33.001 30.300 -0.445 0.000 1.236 3 R HN 0.651 nan 8.270 nan 0.000 0.466 4 R N 1.553 121.678 120.500 -0.625 0.000 2.575 4 R HA 0.509 4.848 4.340 -0.002 0.000 0.293 4 R C -1.531 174.407 176.300 -0.603 0.000 0.983 4 R CA -0.462 55.368 56.100 -0.450 0.000 0.887 4 R CB 1.206 31.368 30.300 -0.230 0.000 1.184 4 R HN 0.530 nan 8.270 nan 0.000 0.445 5 Y N 1.865 122.131 120.300 -0.058 0.000 2.442 5 Y HA 0.446 4.994 4.550 -0.003 0.000 0.344 5 Y C 0.122 175.976 175.900 -0.077 0.000 0.976 5 Y CA -1.021 57.033 58.100 -0.076 0.000 1.040 5 Y CB 1.824 40.230 38.460 -0.089 0.000 1.228 5 Y HN 0.390 nan 8.280 nan 0.000 0.451 6 R N 1.272 121.823 120.500 0.085 0.000 2.590 6 R HA 0.521 4.860 4.340 -0.002 0.000 0.274 6 R C -0.987 175.301 176.300 -0.020 0.000 1.061 6 R CA -0.354 55.752 56.100 0.009 0.000 1.081 6 R CB 1.066 31.351 30.300 -0.025 0.000 0.984 6 R HN 0.482 nan 8.270 nan 0.000 0.448 7 V N 3.367 123.269 119.914 -0.020 0.000 2.971 7 V HA 0.479 4.598 4.120 -0.002 0.000 0.309 7 V C -1.319 174.776 176.094 0.000 0.000 1.130 7 V CA -0.677 61.605 62.300 -0.030 0.000 0.964 7 V CB 2.572 34.393 31.823 -0.003 0.000 1.029 7 V HN 0.417 nan 8.190 nan 0.000 0.427 8 V N 6.010 125.936 119.914 0.020 0.000 2.525 8 V HA 0.602 4.720 4.120 -0.002 0.000 0.299 8 V C -0.640 175.526 176.094 0.120 0.000 1.034 8 V CA -0.500 61.845 62.300 0.075 0.000 0.863 8 V CB 1.936 33.817 31.823 0.097 0.000 0.999 8 V HN 0.673 nan 8.190 nan 0.000 0.423 9 V N 4.652 124.652 119.914 0.143 0.000 2.604 9 V HA 0.613 4.732 4.120 -0.002 0.000 0.305 9 V C -0.359 175.872 176.094 0.227 0.000 1.043 9 V CA -0.582 61.840 62.300 0.205 0.000 0.888 9 V CB 2.034 34.002 31.823 0.242 0.000 0.995 9 V HN 0.942 nan 8.190 nan 0.000 0.429 10 E N 2.984 123.337 120.200 0.254 0.000 2.317 10 E HA 0.547 4.896 4.350 -0.002 0.000 0.270 10 E C -1.045 175.665 176.600 0.184 0.000 0.885 10 E CA -1.005 55.512 56.400 0.194 0.000 0.760 10 E CB 3.181 32.957 29.700 0.127 0.000 1.227 10 E HN 0.483 nan 8.360 nan 0.000 0.434 11 R N 2.209 122.741 120.500 0.053 0.000 2.295 11 R HA 0.135 4.474 4.340 -0.002 0.000 0.324 11 R C -0.624 175.594 176.300 -0.137 0.000 0.968 11 R CA -0.506 55.474 56.100 -0.200 0.000 0.837 11 R CB 0.579 30.697 30.300 -0.304 0.000 1.133 11 R HN 0.563 nan 8.270 nan 0.000 0.450 12 D N 1.779 122.095 120.400 -0.140 0.000 2.433 12 D HA -0.079 4.560 4.640 -0.002 0.000 0.255 12 D C 0.904 177.114 176.300 -0.150 0.000 1.226 12 D CA -0.443 53.496 54.000 -0.102 0.000 1.015 12 D CB 0.483 41.245 40.800 -0.062 0.000 1.091 12 D HN 0.447 nan 8.370 nan 0.000 0.527 13 E N 0.097 120.221 120.200 -0.127 0.000 2.130 13 E HA -0.304 4.045 4.350 -0.002 0.000 0.196 13 E C 1.173 177.652 176.600 -0.202 0.000 0.998 13 E CA 1.445 57.764 56.400 -0.136 0.000 0.806 13 E CB -0.119 29.518 29.700 -0.106 0.000 0.738 13 E HN 0.661 nan 8.360 nan 0.000 0.459 14 E N -1.000 119.021 120.200 -0.298 0.000 2.511 14 E HA 0.040 4.389 4.350 -0.002 0.000 0.196 14 E C 1.025 177.303 176.600 -0.536 0.000 1.066 14 E CA 0.408 56.509 56.400 -0.498 0.000 0.871 14 E CB -0.079 29.129 29.700 -0.820 0.000 0.863 14 E HN 0.503 nan 8.360 nan 0.000 0.520 15 G N 0.750 109.338 108.800 -0.354 0.000 2.143 15 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.249 15 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.249 15 G C -0.235 174.498 174.900 -0.277 0.000 0.981 15 G CA -0.070 44.852 45.100 -0.298 0.000 0.665 15 G HN 0.135 nan 8.290 nan 0.000 0.528 16 Y N -0.532 119.576 120.300 -0.321 0.000 2.354 16 Y HA 0.743 5.293 4.550 0.000 0.000 0.322 16 Y C 0.766 176.449 175.900 -0.362 0.000 1.253 16 Y CA -2.012 55.933 58.100 -0.258 0.000 1.272 16 Y CB 0.493 38.914 38.460 -0.065 0.000 1.255 16 Y HN 0.052 nan 8.280 nan 0.000 0.500 17 F N -0.043 120.046 119.950 0.231 0.000 2.470 17 F HA 0.671 5.197 4.527 -0.001 0.000 0.329 17 F C -0.401 175.478 175.800 0.133 0.000 1.072 17 F CA -1.021 57.083 58.000 0.172 0.000 0.989 17 F CB 1.470 40.586 39.000 0.193 0.000 1.193 17 F HN -0.057 nan 8.300 nan 0.000 0.481 18 V N 1.784 121.897 119.914 0.332 0.000 2.623 18 V HA 0.769 4.888 4.120 -0.002 0.000 0.304 18 V C -0.669 175.562 176.094 0.228 0.000 1.054 18 V CA -0.922 61.518 62.300 0.233 0.000 0.882 18 V CB 1.496 33.428 31.823 0.182 0.000 1.002 18 V HN 0.945 nan 8.190 nan 0.000 0.424 19 A N 2.967 125.896 122.820 0.181 0.000 2.340 19 A HA 0.826 5.145 4.320 -0.002 0.000 0.331 19 A C -0.876 176.777 177.584 0.114 0.000 1.140 19 A CA -0.544 51.574 52.037 0.136 0.000 0.801 19 A CB 1.121 20.161 19.000 0.067 0.000 1.234 19 A HN 1.029 nan 8.150 nan 0.000 0.469 20 H N 1.418 120.440 119.070 -0.080 0.000 2.658 20 H HA 0.554 5.108 4.556 -0.002 0.000 0.337 20 H C -1.816 173.389 175.328 -0.205 0.000 1.009 20 H CA -0.627 55.249 56.048 -0.287 0.000 1.231 20 H CB 1.557 31.167 29.762 -0.253 0.000 1.508 20 H HN 0.362 nan 8.280 nan 0.000 0.517 21 V N 9.043 128.784 119.914 -0.289 0.000 2.257 21 V HA 0.139 4.257 4.120 -0.002 0.000 0.269 21 V C -1.506 174.295 176.094 -0.489 0.000 1.040 21 V CA -1.285 60.812 62.300 -0.340 0.000 0.813 21 V CB 0.970 32.629 31.823 -0.273 0.000 1.065 21 V HN 0.796 nan 8.190 nan 0.000 0.457 22 P HA -0.240 nan 4.420 nan 0.000 0.216 22 P C 1.358 178.424 177.300 -0.391 0.000 1.153 22 P CA 1.382 64.156 63.100 -0.544 0.000 0.858 22 P CB 0.694 32.125 31.700 -0.449 0.000 0.789 23 E N -0.246 119.753 120.200 -0.336 0.000 2.204 23 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 23 E C 1.756 178.005 176.600 -0.585 0.000 0.990 23 E CA 0.637 56.835 56.400 -0.336 0.000 0.821 23 E CB -0.335 29.318 29.700 -0.078 0.000 0.750 23 E HN 0.251 nan 8.360 nan 0.000 0.477 24 L N 0.095 120.972 121.223 -0.576 0.000 2.667 24 L HA 0.108 4.447 4.340 -0.002 0.000 0.232 24 L C -0.167 176.511 176.870 -0.320 0.000 1.138 24 L CA -0.208 54.336 54.840 -0.492 0.000 0.921 24 L CB -0.041 41.725 42.059 -0.488 0.000 1.180 24 L HN 0.215 nan 8.230 nan 0.000 0.487 25 H N -0.762 118.269 119.070 -0.066 0.000 2.690 25 H HA -0.164 4.391 4.556 -0.002 0.000 0.309 25 H C 0.397 175.759 175.328 0.056 0.000 1.138 25 H CA 0.667 56.735 56.048 0.032 0.000 1.142 25 H CB -1.466 28.317 29.762 0.035 0.000 1.410 25 H HN 0.486 nan 8.280 nan 0.000 0.409 26 A N 0.687 123.529 122.820 0.037 0.000 2.356 26 A HA 0.690 5.009 4.320 -0.002 0.000 0.323 26 A C -0.301 177.263 177.584 -0.033 0.000 1.119 26 A CA -0.621 51.441 52.037 0.042 0.000 0.790 26 A CB 1.994 20.973 19.000 -0.035 0.000 1.273 26 A HN 0.396 nan 8.150 nan 0.000 0.452 27 H N 0.493 119.609 119.070 0.078 0.000 2.679 27 H HA 0.627 5.182 4.556 -0.002 0.000 0.360 27 H C -0.756 174.594 175.328 0.037 0.000 1.105 27 H CA 0.104 56.191 56.048 0.064 0.000 1.196 27 H CB 2.268 32.035 29.762 0.009 0.000 1.636 27 H HN 0.866 nan 8.280 nan 0.000 0.531 28 T N 0.483 115.120 114.554 0.139 0.000 2.909 28 T HA 0.501 4.849 4.350 -0.002 0.000 0.299 28 T C -0.714 174.047 174.700 0.102 0.000 1.073 28 T CA -1.051 61.101 62.100 0.086 0.000 0.999 28 T CB 2.827 71.715 68.868 0.034 0.000 1.098 28 T HN 0.693 nan 8.240 nan 0.000 0.477 29 Q N 1.376 121.225 119.800 0.082 0.000 2.451 29 Q HA 0.854 5.193 4.340 -0.002 0.000 0.281 29 Q C -1.451 174.588 176.000 0.066 0.000 1.099 29 Q CA -1.593 54.270 55.803 0.100 0.000 0.806 29 Q CB 2.436 31.229 28.738 0.091 0.000 1.419 29 Q HN 1.177 nan 8.270 nan 0.000 0.427 30 A N 0.652 123.529 122.820 0.095 0.000 2.601 30 A HA 0.285 4.604 4.320 -0.002 0.000 0.291 30 A C -0.567 177.031 177.584 0.024 0.000 1.075 30 A CA -0.620 51.439 52.037 0.036 0.000 0.671 30 A CB 1.623 20.651 19.000 0.047 0.000 1.277 30 A HN 0.780 nan 8.150 nan 0.000 0.417 31 Q N 0.005 119.713 119.800 -0.153 0.000 2.408 31 Q HA 0.150 4.489 4.340 -0.002 0.000 0.205 31 Q C 0.572 176.655 176.000 0.139 0.000 0.919 31 Q CA 1.012 56.594 55.803 -0.367 0.000 0.932 31 Q CB 0.299 28.612 28.738 -0.709 0.000 1.058 31 Q HN 0.842 nan 8.270 nan 0.000 0.517 32 S N -2.061 113.790 115.700 0.251 0.000 2.627 32 S HA 0.310 4.779 4.470 -0.002 0.000 0.283 32 S C 0.021 174.772 174.600 0.251 0.000 1.127 32 S CA -0.825 57.588 58.200 0.355 0.000 0.863 32 S CB 0.756 64.064 63.200 0.181 0.000 1.121 32 S HN 0.057 nan 8.310 nan 0.000 0.479 33 F N 1.490 121.381 119.950 -0.099 0.000 2.186 33 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 33 F C 2.356 178.026 175.800 -0.217 0.000 1.090 33 F CA 1.808 59.535 58.000 -0.455 0.000 1.307 33 F CB -0.478 38.291 39.000 -0.384 0.000 1.019 33 F HN 0.869 nan 8.300 nan 0.000 0.489 34 E N 0.475 120.670 120.200 -0.009 0.000 2.077 34 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 34 E C 2.225 178.763 176.600 -0.103 0.000 0.989 34 E CA 1.772 58.129 56.400 -0.071 0.000 0.800 34 E CB -0.438 29.262 29.700 0.001 0.000 0.746 34 E HN 0.538 nan 8.360 nan 0.000 0.452 35 E N -0.540 119.626 120.200 -0.055 0.000 2.106 35 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 35 E C 2.078 178.626 176.600 -0.087 0.000 0.984 35 E CA 0.953 57.322 56.400 -0.052 0.000 0.806 35 E CB -0.143 29.547 29.700 -0.017 0.000 0.750 35 E HN 0.284 nan 8.360 nan 0.000 0.458 36 L N 0.953 122.099 121.223 -0.129 0.000 2.017 36 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 36 L C 2.393 179.131 176.870 -0.220 0.000 1.073 36 L CA 1.421 56.164 54.840 -0.162 0.000 0.745 36 L CB -0.686 41.224 42.059 -0.248 0.000 0.894 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 L N -0.178 120.843 121.223 -0.337 0.000 2.012 37 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 37 L C 2.753 179.523 176.870 -0.166 0.000 1.073 37 L CA 2.140 56.804 54.840 -0.294 0.000 0.748 37 L CB -0.746 41.108 42.059 -0.343 0.000 0.891 37 L HN 0.376 nan 8.230 nan 0.000 0.431 38 R N -0.739 119.681 120.500 -0.132 0.000 2.073 38 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 38 R C 2.445 178.705 176.300 -0.066 0.000 1.134 38 R CA 1.725 57.775 56.100 -0.084 0.000 0.952 38 R CB -0.190 30.072 30.300 -0.064 0.000 0.850 38 R HN 0.362 nan 8.270 nan 0.000 0.433 39 R N 0.008 120.469 120.500 -0.064 0.000 2.115 39 R HA -0.096 4.243 4.340 -0.002 0.000 0.226 39 R C 2.281 178.553 176.300 -0.046 0.000 1.100 39 R CA 0.878 56.952 56.100 -0.044 0.000 0.980 39 R CB -0.328 29.953 30.300 -0.031 0.000 0.875 39 R HN 0.181 nan 8.270 nan 0.000 0.445 40 L N 1.486 122.669 121.223 -0.066 0.000 2.017 40 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 40 L C 2.106 178.942 176.870 -0.056 0.000 1.073 40 L CA 1.807 56.608 54.840 -0.065 0.000 0.745 40 L CB -0.408 41.595 42.059 -0.093 0.000 0.894 40 L HN 0.131 nan 8.230 nan 0.000 0.432 41 Q N -0.813 118.952 119.800 -0.058 0.000 2.084 41 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 41 Q C 2.052 178.033 176.000 -0.030 0.000 0.978 41 Q CA 1.945 57.724 55.803 -0.040 0.000 0.844 41 Q CB -0.148 28.563 28.738 -0.045 0.000 0.898 41 Q HN 0.624 nan 8.270 nan 0.000 0.426 42 E N 0.521 120.702 120.200 -0.033 0.000 2.077 42 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 42 E C 1.980 178.567 176.600 -0.023 0.000 0.989 42 E CA 0.950 57.336 56.400 -0.024 0.000 0.800 42 E CB -0.149 29.537 29.700 -0.023 0.000 0.746 42 E HN 0.338 nan 8.360 nan 0.000 0.452 43 A N 1.300 124.103 122.820 -0.028 0.000 1.898 43 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 43 A C 2.190 179.746 177.584 -0.046 0.000 1.181 43 A CA 0.998 53.017 52.037 -0.031 0.000 0.620 43 A CB -0.534 18.448 19.000 -0.030 0.000 0.819 43 A HN 0.124 nan 8.150 nan 0.000 0.442 44 I N -0.291 120.247 120.570 -0.053 0.000 2.315 44 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 44 I C 2.960 179.061 176.117 -0.026 0.000 1.117 44 I CA 0.905 62.165 61.300 -0.066 0.000 1.404 44 I CB -0.332 37.649 38.000 -0.033 0.000 1.071 44 I HN 0.358 nan 8.210 nan 0.000 0.419 45 A N 0.580 123.393 122.820 -0.011 0.000 1.883 45 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 45 A C 2.437 180.018 177.584 -0.005 0.000 1.186 45 A CA 1.906 53.942 52.037 -0.001 0.000 0.624 45 A CB -1.019 17.979 19.000 -0.004 0.000 0.822 45 A HN 0.232 nan 8.150 nan 0.000 0.444 46 V N 0.019 119.926 119.914 -0.011 0.000 2.343 46 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 46 V C 2.795 178.883 176.094 -0.010 0.000 1.051 46 V CA 2.320 64.615 62.300 -0.009 0.000 1.036 46 V CB -0.895 30.923 31.823 -0.008 0.000 0.654 46 V HN 0.574 nan 8.190 nan 0.000 0.451 47 S N 0.261 115.946 115.700 -0.025 0.000 2.370 47 S HA -0.132 4.337 4.470 -0.002 0.000 0.226 47 S C 1.723 176.315 174.600 -0.014 0.000 1.033 47 S CA 1.549 59.730 58.200 -0.032 0.000 1.011 47 S CB -0.366 62.781 63.200 -0.088 0.000 0.852 47 S HN 0.511 nan 8.310 nan 0.000 0.457 48 L N 1.023 122.244 121.223 -0.003 0.000 2.599 48 L HA 0.135 4.474 4.340 -0.002 0.000 0.230 48 L C 0.260 177.140 176.870 0.017 0.000 1.141 48 L CA 0.270 55.122 54.840 0.021 0.000 0.877 48 L CB -0.591 41.496 42.059 0.046 0.000 1.009 48 L HN 0.284 nan 8.230 nan 0.000 0.447 49 E N 0.027 120.233 120.200 0.009 0.000 2.476 49 E HA -0.182 4.167 4.350 -0.002 0.000 0.251 49 E C -0.193 176.412 176.600 0.008 0.000 1.130 49 E CA 0.308 56.712 56.400 0.008 0.000 0.736 49 E CB -1.085 28.621 29.700 0.009 0.000 1.298 49 E HN 0.484 nan 8.360 nan 0.000 0.400 50 E N 0.029 120.234 120.200 0.008 0.000 2.222 50 E HA 0.188 4.537 4.350 -0.002 0.000 0.267 50 E C 1.021 177.623 176.600 0.003 0.000 0.963 50 E CA -0.571 55.833 56.400 0.008 0.000 0.837 50 E CB 1.129 30.837 29.700 0.012 0.000 1.183 50 E HN 0.025 nan 8.360 nan 0.000 0.403 51 E N 0.955 121.156 120.200 0.002 0.000 2.072 51 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 51 E C 0.666 177.264 176.600 -0.003 0.000 0.985 51 E CA 1.183 57.583 56.400 -0.001 0.000 0.801 51 E CB 0.183 29.882 29.700 -0.001 0.000 0.750 51 E HN 0.457 nan 8.360 nan 0.000 0.452 52 R N -1.344 119.155 120.500 -0.002 0.000 2.739 52 R HA 0.769 5.108 4.340 -0.002 0.000 0.271 52 R C -1.280 175.019 176.300 -0.001 0.000 1.010 52 R CA -0.802 55.296 56.100 -0.004 0.000 0.897 52 R CB 1.684 31.979 30.300 -0.007 0.000 1.236 52 R HN -0.046 nan 8.270 nan 0.000 0.466 53 A N 1.373 124.191 122.820 -0.004 0.000 2.475 53 A HA 0.701 5.020 4.320 -0.002 0.000 0.301 53 A C -1.491 176.087 177.584 -0.009 0.000 1.059 53 A CA -0.711 51.327 52.037 0.002 0.000 0.710 53 A CB 2.167 21.175 19.000 0.013 0.000 1.288 53 A HN 0.705 nan 8.150 nan 0.000 0.408 54 E N 0.232 120.426 120.200 -0.009 0.000 2.292 54 E HA 0.505 4.854 4.350 -0.002 0.000 0.272 54 E C -1.250 175.337 176.600 -0.020 0.000 0.881 54 E CA -0.457 55.931 56.400 -0.020 0.000 0.754 54 E CB 2.148 31.836 29.700 -0.020 0.000 1.201 54 E HN 0.385 nan 8.360 nan 0.000 0.425 55 V N 4.301 124.196 119.914 -0.032 0.000 2.405 55 V HA 0.052 4.171 4.120 -0.002 0.000 0.264 55 V C 1.069 177.144 176.094 -0.033 0.000 1.048 55 V CA 0.068 62.347 62.300 -0.034 0.000 0.966 55 V CB 0.692 32.481 31.823 -0.056 0.000 1.015 55 V HN 0.690 nan 8.190 nan 0.000 0.477 56 V N 2.263 122.161 119.914 -0.027 0.000 3.660 56 V HA 0.712 4.831 4.120 -0.002 0.000 0.276 56 V C 0.744 176.825 176.094 -0.022 0.000 1.317 56 V CA 0.748 63.033 62.300 -0.024 0.000 1.097 56 V CB -0.155 31.653 31.823 -0.024 0.000 0.863 56 V HN 0.892 nan 8.190 nan 0.000 0.438 57 G N 0.547 109.333 108.800 -0.023 0.000 2.466 57 G HA2 0.620 4.579 3.960 -0.002 0.000 0.291 57 G HA3 0.620 4.579 3.960 -0.002 0.000 0.291 57 G C -1.712 173.179 174.900 -0.014 0.000 1.460 57 G CA -0.325 44.765 45.100 -0.017 0.000 0.791 57 G HN 1.017 nan 8.290 nan 0.000 0.505 58 L N -2.260 118.960 121.223 -0.005 0.000 2.611 58 L HA 0.875 5.214 4.340 -0.002 0.000 0.260 58 L C -1.633 175.242 176.870 0.009 0.000 0.924 58 L CA -1.107 53.734 54.840 0.003 0.000 0.901 58 L CB 2.223 44.289 42.059 0.012 0.000 1.369 58 L HN 0.386 nan 8.230 nan 0.000 0.415 59 E N 1.959 122.162 120.200 0.005 0.000 2.191 59 E HA 0.885 5.234 4.350 -0.002 0.000 0.263 59 E C 0.054 176.661 176.600 0.012 0.000 0.881 59 E CA -0.228 56.176 56.400 0.007 0.000 0.757 59 E CB 2.235 31.934 29.700 -0.002 0.000 1.147 59 E HN 0.968 nan 8.360 nan 0.000 0.414 60 G N 0.833 109.644 108.800 0.018 0.000 2.510 60 G HA2 0.665 4.624 3.960 -0.002 0.000 0.277 60 G HA3 0.665 4.624 3.960 -0.002 0.000 0.277 60 G C -1.504 173.411 174.900 0.024 0.000 1.223 60 G CA -0.155 44.958 45.100 0.022 0.000 0.887 60 G HN 0.562 nan 8.290 nan 0.000 0.485 61 A N -0.395 122.442 122.820 0.029 0.000 2.343 61 A HA 0.800 5.119 4.320 -0.002 0.000 0.316 61 A C -0.801 176.803 177.584 0.034 0.000 1.104 61 A CA -0.456 51.597 52.037 0.027 0.000 0.768 61 A CB 1.136 20.150 19.000 0.024 0.000 1.213 61 A HN 0.667 nan 8.150 nan 0.000 0.456 62 L N 2.252 123.491 121.223 0.028 0.000 2.289 62 L HA 0.413 4.752 4.340 -0.002 0.000 0.285 62 L C -0.299 176.584 176.870 0.022 0.000 1.049 62 L CA -0.686 54.170 54.840 0.026 0.000 0.804 62 L CB 1.455 43.522 42.059 0.013 0.000 1.195 62 L HN 0.628 nan 8.230 nan 0.000 0.428 63 E N 4.630 124.846 120.200 0.027 0.000 2.146 63 E HA 0.456 4.804 4.350 -0.002 0.000 0.282 63 E C -0.594 176.014 176.600 0.013 0.000 0.989 63 E CA -0.459 55.954 56.400 0.022 0.000 0.799 63 E CB 2.227 31.945 29.700 0.031 0.000 1.088 63 E HN 0.267 nan 8.360 nan 0.000 0.397 64 I N 1.848 122.421 120.570 0.006 0.000 2.530 64 I HA 0.278 4.447 4.170 -0.002 0.000 0.297 64 I C 0.238 176.354 176.117 -0.002 0.000 1.011 64 I CA -0.709 60.590 61.300 -0.001 0.000 1.107 64 I CB 1.780 39.778 38.000 -0.003 0.000 1.285 64 I HN 0.285 nan 8.210 nan 0.000 0.436 65 E N 4.263 124.459 120.200 -0.007 0.000 2.185 65 E HA 0.692 5.041 4.350 -0.002 0.000 0.261 65 E C -1.128 175.466 176.600 -0.010 0.000 0.879 65 E CA -0.478 55.917 56.400 -0.009 0.000 0.756 65 E CB 2.293 31.985 29.700 -0.013 0.000 1.152 65 E HN 0.720 nan 8.360 nan 0.000 0.416 66 A N 2.095 124.910 122.820 -0.008 0.000 2.380 66 A HA 0.945 5.264 4.320 -0.002 0.000 0.315 66 A C -0.904 176.675 177.584 -0.008 0.000 1.101 66 A CA -0.158 51.874 52.037 -0.008 0.000 0.771 66 A CB 1.662 20.659 19.000 -0.006 0.000 1.287 66 A HN 0.581 nan 8.150 nan 0.000 0.436 67 A N 0.000 122.815 122.820 -0.008 0.000 2.254 67 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 67 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 67 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486