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 2vyx_1_H DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 K N -0.196 120.181 120.400 -0.038 0.000 2.414 3 K HA 0.462 4.782 4.320 -0.001 0.000 0.272 3 K C -0.741 175.789 176.600 -0.117 0.000 0.993 3 K CA 0.105 56.319 56.287 -0.121 0.000 0.964 3 K CB 1.475 33.883 32.500 -0.152 0.000 0.925 3 K HN 0.208 nan 8.250 nan 0.000 0.487 4 V N 3.009 122.782 119.914 -0.234 0.000 2.709 4 V HA 0.324 4.444 4.120 -0.001 0.000 0.308 4 V C -1.233 174.673 176.094 -0.314 0.000 1.062 4 V CA -0.933 61.282 62.300 -0.142 0.000 0.901 4 V CB 1.116 32.891 31.823 -0.080 0.000 1.003 4 V HN 0.562 nan 8.190 nan 0.000 0.425 5 Y N 2.169 122.428 120.300 -0.069 0.000 2.549 5 Y HA 0.675 5.224 4.550 -0.001 0.000 0.339 5 Y C 0.134 175.877 175.900 -0.262 0.000 1.053 5 Y CA -0.930 57.080 58.100 -0.150 0.000 1.105 5 Y CB 1.741 40.192 38.460 -0.016 0.000 1.258 5 Y HN 0.520 nan 8.280 nan 0.000 0.478 6 K N 1.546 121.685 120.400 -0.435 0.000 2.203 6 K HA 0.555 4.874 4.320 -0.001 0.000 0.251 6 K C -1.451 174.877 176.600 -0.453 0.000 0.944 6 K CA -0.800 55.196 56.287 -0.485 0.000 0.829 6 K CB 1.113 33.222 32.500 -0.653 0.000 1.125 6 K HN 0.627 nan 8.250 nan 0.000 0.430 7 K N 1.951 122.252 120.400 -0.166 0.000 2.221 7 K HA 0.476 4.796 4.320 -0.001 0.000 0.258 7 K C -1.404 175.217 176.600 0.035 0.000 0.944 7 K CA -0.927 55.326 56.287 -0.057 0.000 0.823 7 K CB 2.255 34.763 32.500 0.014 0.000 1.113 7 K HN 0.218 nan 8.250 nan 0.000 0.431 8 V N 2.010 121.985 119.914 0.101 0.000 2.735 8 V HA 0.220 4.340 4.120 -0.001 0.000 0.310 8 V C -0.746 175.397 176.094 0.082 0.000 1.061 8 V CA -0.784 61.588 62.300 0.120 0.000 0.913 8 V CB 1.876 33.817 31.823 0.196 0.000 1.005 8 V HN 0.754 nan 8.190 nan 0.000 0.428 9 E N 4.575 124.813 120.200 0.064 0.000 2.081 9 E HA 0.565 4.914 4.350 -0.001 0.000 0.281 9 E C -1.428 175.197 176.600 0.041 0.000 0.986 9 E CA -0.334 56.097 56.400 0.053 0.000 0.796 9 E CB 0.819 30.547 29.700 0.047 0.000 1.085 9 E HN 0.532 nan 8.360 nan 0.000 0.398 10 L N 3.511 124.755 121.223 0.035 0.000 2.333 10 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 10 L C -0.761 176.117 176.870 0.014 0.000 1.010 10 L CA -1.338 53.513 54.840 0.018 0.000 0.818 10 L CB 2.103 44.164 42.059 0.004 0.000 1.306 10 L HN 0.304 nan 8.230 nan 0.000 0.430 11 V N 0.897 120.815 119.914 0.008 0.000 2.350 11 V HA 0.498 4.617 4.120 -0.001 0.000 0.285 11 V C 0.442 176.535 176.094 -0.002 0.000 1.014 11 V CA -0.561 61.743 62.300 0.008 0.000 0.831 11 V CB 1.276 33.107 31.823 0.013 0.000 1.000 11 V HN 0.870 nan 8.190 nan 0.000 0.433 12 G N 2.869 111.663 108.800 -0.010 0.000 2.356 12 G HA2 0.616 4.576 3.960 -0.001 0.000 0.298 12 G HA3 0.616 4.576 3.960 -0.001 0.000 0.298 12 G C 0.006 174.909 174.900 0.005 0.000 1.145 12 G CA -0.108 44.981 45.100 -0.017 0.000 0.850 12 G HN 0.761 nan 8.290 nan 0.000 0.487 13 T N -1.586 112.974 114.554 0.010 0.000 2.908 13 T HA 0.769 5.119 4.350 -0.001 0.000 0.290 13 T C -0.392 174.332 174.700 0.040 0.000 1.034 13 T CA -0.822 61.298 62.100 0.034 0.000 1.010 13 T CB 2.105 70.987 68.868 0.025 0.000 1.068 13 T HN 1.028 nan 8.240 nan 0.000 0.481 14 S N 0.193 115.942 115.700 0.081 0.000 2.542 14 S HA 0.302 4.771 4.470 -0.001 0.000 0.276 14 S C -0.064 174.628 174.600 0.153 0.000 1.148 14 S CA -0.671 57.581 58.200 0.088 0.000 0.886 14 S CB 1.674 64.913 63.200 0.065 0.000 1.109 14 S HN 0.817 nan 8.310 nan 0.000 0.458 15 E N 1.481 121.744 120.200 0.105 0.000 2.489 15 E HA 0.028 4.378 4.350 -0.001 0.000 0.193 15 E C 0.713 177.418 176.600 0.174 0.000 1.057 15 E CA 0.253 56.717 56.400 0.106 0.000 0.866 15 E CB 0.268 29.994 29.700 0.043 0.000 0.916 15 E HN 0.520 nan 8.360 nan 0.000 0.500 16 E N 0.136 120.436 120.200 0.167 0.000 2.132 16 E HA 0.157 4.506 4.350 -0.001 0.000 0.193 16 E C 1.097 177.749 176.600 0.086 0.000 0.951 16 E CA 0.594 57.063 56.400 0.115 0.000 0.843 16 E CB 0.606 30.331 29.700 0.042 0.000 0.807 16 E HN 0.167 nan 8.360 nan 0.000 0.467 17 G N -0.533 108.239 108.800 -0.047 0.000 2.430 17 G HA2 0.299 4.259 3.960 -0.001 0.000 0.300 17 G HA3 0.299 4.259 3.960 -0.001 0.000 0.300 17 G C 0.075 174.667 174.900 -0.512 0.000 1.330 17 G CA -0.660 44.154 45.100 -0.476 0.000 0.813 17 G HN 0.013 nan 8.290 nan 0.000 0.487 18 L N -0.347 120.534 121.223 -0.570 0.000 2.027 18 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 18 L C 2.801 179.574 176.870 -0.162 0.000 1.074 18 L CA 1.482 56.128 54.840 -0.322 0.000 0.745 18 L CB -0.294 41.619 42.059 -0.245 0.000 0.898 18 L HN 0.627 nan 8.230 nan 0.000 0.433 19 E N 0.411 120.527 120.200 -0.140 0.000 2.085 19 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 19 E C 2.267 178.812 176.600 -0.093 0.000 0.994 19 E CA 1.458 57.802 56.400 -0.094 0.000 0.801 19 E CB -0.319 29.340 29.700 -0.068 0.000 0.743 19 E HN 0.446 nan 8.360 nan 0.000 0.453 20 A N 0.794 123.561 122.820 -0.088 0.000 1.933 20 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 20 A C 2.332 179.884 177.584 -0.052 0.000 1.175 20 A CA 1.780 53.782 52.037 -0.060 0.000 0.628 20 A CB -0.750 18.227 19.000 -0.038 0.000 0.814 20 A HN 0.293 nan 8.150 nan 0.000 0.444 21 A N -0.028 122.763 122.820 -0.049 0.000 1.898 21 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 21 A C 2.107 179.651 177.584 -0.068 0.000 1.181 21 A CA 1.435 53.456 52.037 -0.026 0.000 0.620 21 A CB -0.569 18.442 19.000 0.019 0.000 0.819 21 A HN 0.483 nan 8.150 nan 0.000 0.442 22 I N -0.411 120.094 120.570 -0.109 0.000 2.179 22 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 22 I C 2.720 178.710 176.117 -0.210 0.000 1.088 22 I CA 1.325 62.507 61.300 -0.198 0.000 1.357 22 I CB -0.359 37.478 38.000 -0.272 0.000 1.051 22 I HN 0.353 nan 8.210 nan 0.000 0.409 23 Q N 0.519 120.224 119.800 -0.158 0.000 2.124 23 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 23 Q C 2.452 178.395 176.000 -0.095 0.000 0.977 23 Q CA 1.734 57.462 55.803 -0.126 0.000 0.850 23 Q CB -0.395 28.292 28.738 -0.085 0.000 0.901 23 Q HN 0.595 nan 8.270 nan 0.000 0.429 24 A N 1.209 123.983 122.820 -0.075 0.000 1.902 24 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 24 A C 2.363 179.910 177.584 -0.061 0.000 1.181 24 A CA 1.852 53.856 52.037 -0.055 0.000 0.623 24 A CB -0.643 18.336 19.000 -0.035 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.178 122.596 122.820 -0.077 0.000 1.877 25 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 25 A C 2.154 179.688 177.584 -0.084 0.000 1.186 25 A CA 1.567 53.559 52.037 -0.075 0.000 0.620 25 A CB -0.617 18.331 19.000 -0.085 0.000 0.822 25 A HN 0.480 nan 8.150 nan 0.000 0.443 26 L N -1.002 120.152 121.223 -0.115 0.000 2.156 26 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 26 L C 3.023 179.848 176.870 -0.075 0.000 1.095 26 L CA 0.803 55.582 54.840 -0.102 0.000 0.770 26 L CB -0.591 41.386 42.059 -0.136 0.000 0.914 26 L HN 0.437 nan 8.230 nan 0.000 0.439 27 A N 0.487 123.265 122.820 -0.070 0.000 1.933 27 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 27 A C 2.385 179.936 177.584 -0.054 0.000 1.175 27 A CA 1.757 53.761 52.037 -0.055 0.000 0.628 27 A CB -0.403 18.568 19.000 -0.048 0.000 0.814 27 A HN 0.284 nan 8.150 nan 0.000 0.444 28 R N 0.162 120.629 120.500 -0.055 0.000 2.073 28 R HA 0.099 4.439 4.340 -0.001 0.000 0.229 28 R C 2.111 178.371 176.300 -0.067 0.000 1.120 28 R CA 1.775 57.843 56.100 -0.053 0.000 0.967 28 R CB -0.931 29.342 30.300 -0.045 0.000 0.862 28 R HN 0.349 nan 8.270 nan 0.000 0.436 29 A N 0.896 123.671 122.820 -0.074 0.000 1.902 29 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 29 A C 2.225 179.738 177.584 -0.118 0.000 1.181 29 A CA 1.661 53.639 52.037 -0.098 0.000 0.623 29 A CB -0.654 18.294 19.000 -0.086 0.000 0.818 29 A HN 0.441 nan 8.150 nan 0.000 0.443 30 R N 0.050 120.495 120.500 -0.092 0.000 2.159 30 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 30 R C 1.777 178.023 176.300 -0.089 0.000 1.131 30 R CA 1.716 57.764 56.100 -0.088 0.000 0.982 30 R CB -0.233 30.030 30.300 -0.062 0.000 0.868 30 R HN 0.513 nan 8.270 nan 0.000 0.453 31 K N -0.721 119.631 120.400 -0.081 0.000 2.211 31 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 31 K C 1.390 177.940 176.600 -0.084 0.000 1.050 31 K CA 1.739 57.983 56.287 -0.072 0.000 0.945 31 K CB 0.291 32.756 32.500 -0.058 0.000 0.732 31 K HN 0.435 nan 8.250 nan 0.000 0.451 32 T N -3.171 111.318 114.554 -0.109 0.000 2.993 32 T HA 0.262 4.612 4.350 -0.001 0.000 0.260 32 T C 0.379 174.972 174.700 -0.179 0.000 0.939 32 T CA -0.444 61.584 62.100 -0.121 0.000 0.886 32 T CB 0.237 69.042 68.868 -0.104 0.000 1.209 32 T HN -0.131 nan 8.240 nan 0.000 0.518 33 L N 1.928 123.008 121.223 -0.239 0.000 2.322 33 L HA 0.654 4.994 4.340 -0.001 0.000 0.281 33 L C -0.070 176.632 176.870 -0.281 0.000 1.014 33 L CA -1.135 53.481 54.840 -0.374 0.000 0.815 33 L CB 2.031 43.706 42.059 -0.639 0.000 1.247 33 L HN -0.016 nan 8.230 nan 0.000 0.421 34 R N 1.507 121.853 120.500 -0.258 0.000 2.643 34 R HA 0.442 4.782 4.340 -0.001 0.000 0.272 34 R C -0.341 175.869 176.300 -0.150 0.000 0.995 34 R CA -0.872 55.047 56.100 -0.300 0.000 1.032 34 R CB 0.820 30.845 30.300 -0.458 0.000 1.126 34 R HN 0.633 nan 8.270 nan 0.000 0.505 35 H N -0.324 118.778 119.070 0.054 0.000 2.862 35 H HA -0.158 4.398 4.556 -0.001 0.000 0.290 35 H C -0.524 174.915 175.328 0.185 0.000 1.211 35 H CA 0.269 56.388 56.048 0.118 0.000 1.140 35 H CB -1.857 27.982 29.762 0.129 0.000 1.341 35 H HN 0.439 nan 8.280 nan 0.000 0.392 36 L N 1.117 122.448 121.223 0.181 0.000 2.513 36 L HA -0.023 4.317 4.340 -0.001 0.000 0.272 36 L C 1.241 178.216 176.870 0.175 0.000 1.187 36 L CA 0.668 55.609 54.840 0.168 0.000 0.895 36 L CB 0.415 42.513 42.059 0.065 0.000 1.147 36 L HN 0.105 nan 8.230 nan 0.000 0.483 37 D N 1.547 122.044 120.400 0.161 0.000 2.932 37 D HA 0.172 4.811 4.640 -0.001 0.000 0.294 37 D C -0.335 176.116 176.300 0.251 0.000 1.119 37 D CA 0.698 54.835 54.000 0.229 0.000 0.980 37 D CB 0.562 41.586 40.800 0.372 0.000 1.361 37 D HN 0.296 nan 8.370 nan 0.000 0.466 38 F N 0.020 120.039 119.950 0.114 0.000 2.643 38 F HA 0.695 5.221 4.527 -0.000 0.000 0.314 38 F C -1.285 174.604 175.800 0.148 0.000 1.096 38 F CA -1.760 56.266 58.000 0.043 0.000 0.953 38 F CB 1.078 40.029 39.000 -0.081 0.000 1.345 38 F HN -0.166 nan 8.300 nan 0.000 0.468 39 F N -0.994 119.081 119.950 0.209 0.000 2.613 39 F HA 0.879 5.405 4.527 -0.000 0.000 0.314 39 F C -1.644 174.260 175.800 0.173 0.000 1.075 39 F CA -1.196 56.876 58.000 0.121 0.000 0.945 39 F CB 2.135 41.164 39.000 0.049 0.000 1.310 39 F HN 0.617 nan 8.300 nan 0.000 0.467 40 E N 1.567 121.957 120.200 0.317 0.000 2.263 40 E HA 0.476 4.825 4.350 -0.001 0.000 0.268 40 E C -1.563 175.181 176.600 0.240 0.000 0.884 40 E CA -1.177 55.335 56.400 0.188 0.000 0.766 40 E CB 2.865 32.648 29.700 0.139 0.000 1.196 40 E HN 0.535 nan 8.360 nan 0.000 0.416 41 V N 4.400 124.446 119.914 0.220 0.000 2.470 41 V HA 0.020 4.140 4.120 -0.001 0.000 0.276 41 V C 1.003 177.160 176.094 0.104 0.000 1.040 41 V CA 0.006 62.406 62.300 0.167 0.000 1.008 41 V CB 0.790 32.706 31.823 0.155 0.000 0.990 41 V HN 0.656 nan 8.190 nan 0.000 0.477 42 K N 3.054 123.507 120.400 0.088 0.000 2.202 42 K HA 0.248 4.568 4.320 -0.001 0.000 0.201 42 K C 0.577 177.209 176.600 0.053 0.000 1.051 42 K CA 0.555 56.880 56.287 0.064 0.000 0.977 42 K CB 0.650 33.186 32.500 0.059 0.000 0.792 42 K HN 0.777 nan 8.250 nan 0.000 0.469 43 E N -0.166 120.067 120.200 0.056 0.000 2.363 43 E HA 0.345 4.695 4.350 -0.001 0.000 0.281 43 E C -1.552 175.081 176.600 0.054 0.000 0.953 43 E CA -0.336 56.093 56.400 0.049 0.000 0.778 43 E CB 1.763 31.487 29.700 0.041 0.000 1.220 43 E HN -0.080 nan 8.360 nan 0.000 0.431 44 I N 4.117 124.720 120.570 0.056 0.000 2.355 44 I HA 0.497 4.667 4.170 -0.001 0.000 0.288 44 I C 0.077 176.234 176.117 0.067 0.000 0.999 44 I CA -0.475 60.867 61.300 0.070 0.000 1.163 44 I CB 1.241 39.288 38.000 0.079 0.000 1.316 44 I HN 0.372 nan 8.210 nan 0.000 0.454 45 R N 3.720 124.259 120.500 0.066 0.000 3.018 45 R HA 0.945 5.285 4.340 -0.001 0.000 0.243 45 R C -0.330 175.994 176.300 0.040 0.000 1.315 45 R CA -1.196 54.931 56.100 0.044 0.000 1.039 45 R CB 2.076 32.394 30.300 0.029 0.000 1.315 45 R HN 0.733 nan 8.270 nan 0.000 0.492 46 G N -0.360 108.439 108.800 -0.002 0.000 2.322 46 G HA2 0.323 4.283 3.960 -0.001 0.000 0.295 46 G HA3 0.323 4.283 3.960 -0.001 0.000 0.295 46 G C -1.335 173.526 174.900 -0.065 0.000 1.369 46 G CA -0.614 44.455 45.100 -0.050 0.000 0.821 46 G HN 0.605 nan 8.290 nan 0.000 0.536 47 T N -1.775 112.722 114.554 -0.096 0.000 2.940 47 T HA 0.804 5.154 4.350 -0.001 0.000 0.288 47 T C -0.242 174.395 174.700 -0.105 0.000 1.033 47 T CA -0.732 61.321 62.100 -0.079 0.000 1.033 47 T CB 1.837 70.669 68.868 -0.059 0.000 1.079 47 T HN 0.594 nan 8.240 nan 0.000 0.496 48 I N 0.735 121.260 120.570 -0.075 0.000 2.474 48 I HA 0.694 4.864 4.170 -0.001 0.000 0.294 48 I C 0.685 176.769 176.117 -0.056 0.000 1.005 48 I CA -0.825 60.431 61.300 -0.072 0.000 1.113 48 I CB 2.062 40.030 38.000 -0.053 0.000 1.289 48 I HN 0.990 nan 8.210 nan 0.000 0.436 49 G N 2.535 111.302 108.800 -0.055 0.000 3.176 49 G HA2 0.251 4.210 3.960 -0.001 0.000 0.272 49 G HA3 0.251 4.210 3.960 -0.001 0.000 0.272 49 G C 0.240 175.121 174.900 -0.031 0.000 1.349 49 G CA -0.287 44.790 45.100 -0.039 0.000 0.953 49 G HN 0.652 nan 8.290 nan 0.000 0.559 50 E N -0.962 119.224 120.200 -0.024 0.000 2.171 50 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 50 E C 1.796 178.386 176.600 -0.016 0.000 0.997 50 E CA 1.377 57.767 56.400 -0.017 0.000 0.810 50 E CB -0.092 29.600 29.700 -0.013 0.000 0.738 50 E HN 0.416 nan 8.360 nan 0.000 0.467 51 A N -0.024 122.784 122.820 -0.020 0.000 2.610 51 A HA 0.516 4.836 4.320 -0.001 0.000 0.286 51 A C 0.715 178.286 177.584 -0.023 0.000 1.306 51 A CA 0.556 52.583 52.037 -0.016 0.000 0.942 51 A CB 0.031 19.025 19.000 -0.010 0.000 1.112 51 A HN 0.425 nan 8.150 nan 0.000 0.527 52 G N -0.879 107.902 108.800 -0.032 0.000 2.545 52 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.240 52 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.240 52 G C 0.014 174.863 174.900 -0.084 0.000 1.172 52 G CA -0.353 44.721 45.100 -0.044 0.000 0.949 52 G HN 0.913 nan 8.290 nan 0.000 0.574 53 V N 2.387 122.223 119.914 -0.130 0.000 2.557 53 V HA 0.249 4.369 4.120 -0.001 0.000 0.301 53 V C 1.737 177.706 176.094 -0.209 0.000 1.026 53 V CA 1.921 64.064 62.300 -0.262 0.000 1.137 53 V CB 1.190 32.677 31.823 -0.560 0.000 0.917 53 V HN 0.911 nan 8.190 nan 0.000 0.484 54 K N 3.575 123.862 120.400 -0.188 0.000 2.121 54 K HA 0.161 4.480 4.320 -0.001 0.000 0.203 54 K C 0.711 177.232 176.600 -0.132 0.000 1.041 54 K CA 0.534 56.748 56.287 -0.121 0.000 0.969 54 K CB 0.382 32.833 32.500 -0.082 0.000 0.799 54 K HN 0.779 nan 8.250 nan 0.000 0.456 55 E N -0.239 119.856 120.200 -0.174 0.000 2.263 55 E HA 0.176 4.526 4.350 -0.001 0.000 0.268 55 E C -1.651 174.836 176.600 -0.189 0.000 0.884 55 E CA -0.739 55.589 56.400 -0.120 0.000 0.766 55 E CB 1.004 30.674 29.700 -0.050 0.000 1.196 55 E HN 0.062 nan 8.360 nan 0.000 0.416 56 Y N 2.105 122.402 120.300 -0.005 0.000 2.319 56 Y HA 0.203 4.752 4.550 -0.001 0.000 0.328 56 Y C 0.256 176.153 175.900 -0.006 0.000 1.133 56 Y CA 0.037 58.134 58.100 -0.004 0.000 1.265 56 Y CB 1.109 39.567 38.460 -0.004 0.000 1.218 56 Y HN 0.347 nan 8.280 nan 0.000 0.508 57 Q N 2.559 122.445 119.800 0.144 0.000 2.337 57 Q HA 0.457 4.796 4.340 -0.001 0.000 0.264 57 Q C -1.547 174.498 176.000 0.074 0.000 1.007 57 Q CA -0.634 55.216 55.803 0.078 0.000 0.727 57 Q CB 2.141 30.904 28.738 0.041 0.000 1.256 57 Q HN 0.418 nan 8.270 nan 0.000 0.467 58 V N 3.186 123.133 119.914 0.056 0.000 2.347 58 V HA 0.294 4.414 4.120 -0.001 0.000 0.280 58 V C 0.016 176.129 176.094 0.031 0.000 1.021 58 V CA -0.742 61.584 62.300 0.043 0.000 0.847 58 V CB 1.473 33.309 31.823 0.021 0.000 0.990 58 V HN 0.489 nan 8.190 nan 0.000 0.444 59 V N 6.852 126.791 119.914 0.041 0.000 2.432 59 V HA 0.407 4.527 4.120 -0.001 0.000 0.271 59 V C -0.143 175.985 176.094 0.057 0.000 1.046 59 V CA -0.268 62.057 62.300 0.041 0.000 0.945 59 V CB 1.189 33.037 31.823 0.041 0.000 0.992 59 V HN 0.585 nan 8.190 nan 0.000 0.471 60 L N 4.729 125.986 121.223 0.056 0.000 2.408 60 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 60 L C -0.129 176.796 176.870 0.092 0.000 0.986 60 L CA -0.116 54.776 54.840 0.086 0.000 0.820 60 L CB 2.243 44.325 42.059 0.038 0.000 1.303 60 L HN 0.645 nan 8.230 nan 0.000 0.411 61 E N 2.718 122.994 120.200 0.127 0.000 2.197 61 E HA 0.526 4.876 4.350 -0.001 0.000 0.281 61 E C -1.277 175.394 176.600 0.119 0.000 0.995 61 E CA -0.582 55.885 56.400 0.111 0.000 0.808 61 E CB 2.112 31.883 29.700 0.117 0.000 1.093 61 E HN 0.262 nan 8.360 nan 0.000 0.394 62 V N 2.322 122.272 119.914 0.060 0.000 2.448 62 V HA 0.506 4.625 4.120 -0.001 0.000 0.295 62 V C 0.293 176.313 176.094 -0.123 0.000 1.025 62 V CA -0.759 61.546 62.300 0.008 0.000 0.859 62 V CB 1.882 33.740 31.823 0.058 0.000 0.988 62 V HN 0.768 nan 8.190 nan 0.000 0.431 63 G N 4.218 112.686 108.800 -0.553 0.000 2.372 63 G HA2 0.744 4.704 3.960 -0.001 0.000 0.323 63 G HA3 0.744 4.704 3.960 -0.001 0.000 0.323 63 G C -1.080 173.629 174.900 -0.318 0.000 1.152 63 G CA -0.401 44.195 45.100 -0.841 0.000 0.906 63 G HN 0.697 nan 8.290 nan 0.000 0.460 64 F N 0.401 120.303 119.950 -0.080 0.000 2.576 64 F HA 0.715 5.241 4.527 -0.000 0.000 0.313 64 F C -0.122 175.807 175.800 0.216 0.000 1.078 64 F CA -1.747 56.311 58.000 0.097 0.000 0.921 64 F CB 1.742 40.773 39.000 0.051 0.000 1.232 64 F HN 0.477 nan 8.300 nan 0.000 0.459 65 R N 3.490 124.163 120.500 0.288 0.000 2.389 65 R HA 0.423 4.762 4.340 -0.001 0.000 0.295 65 R C -0.916 175.353 176.300 -0.051 0.000 1.075 65 R CA -0.460 55.518 56.100 -0.203 0.000 1.005 65 R CB 0.511 30.621 30.300 -0.316 0.000 0.987 65 R HN 0.898 nan 8.270 nan 0.000 0.452 66 L N 5.587 126.696 121.223 -0.190 0.000 2.361 66 L HA 0.126 4.466 4.340 -0.001 0.000 0.278 66 L C 0.741 177.555 176.870 -0.094 0.000 1.113 66 L CA -0.019 54.793 54.840 -0.046 0.000 0.849 66 L CB 0.707 42.716 42.059 -0.084 0.000 1.155 66 L HN 0.694 nan 8.230 nan 0.000 0.452 67 E N 4.714 124.908 120.200 -0.010 0.000 2.319 67 E HA 0.250 4.599 4.350 -0.001 0.000 0.268 67 E C -0.196 176.383 176.600 -0.036 0.000 1.050 67 E CA -0.710 55.647 56.400 -0.072 0.000 0.878 67 E CB 1.346 31.071 29.700 0.041 0.000 1.066 67 E HN 0.554 nan 8.360 nan 0.000 0.406 68 E N 0.670 120.838 120.200 -0.054 0.000 8.942 68 E HA -0.252 4.098 4.350 -0.001 0.000 0.467 68 E C -1.383 175.200 176.600 -0.028 0.000 1.273 68 E CA 1.786 58.169 56.400 -0.029 0.000 2.210 68 E CB -1.305 28.393 29.700 -0.003 0.000 1.018 68 E HN 1.255 nan 8.360 nan 0.000 0.368 69 T N 0.000 114.541 114.554 -0.022 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000