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 2o4n_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TIFEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PLNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.117 120.936 119.800 0.032 0.000 2.333 2 Q HA 0.692 5.031 4.340 -0.001 0.000 0.265 2 Q C -1.242 174.780 176.000 0.037 0.000 0.989 2 Q CA -0.595 55.227 55.803 0.031 0.000 0.842 2 Q CB 0.971 29.732 28.738 0.039 0.000 1.262 2 Q HN 0.424 nan 8.270 nan 0.000 0.451 3 I N 4.118 124.704 120.570 0.027 0.000 2.362 3 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 3 I C 0.410 176.542 176.117 0.025 0.000 0.994 3 I CA -0.681 60.636 61.300 0.029 0.000 1.158 3 I CB 1.797 39.805 38.000 0.012 0.000 1.315 3 I HN 0.706 nan 8.210 nan 0.000 0.451 4 T N 3.544 118.133 114.554 0.058 0.000 2.824 4 T HA 0.518 4.868 4.350 -0.001 0.000 0.277 4 T C 0.391 175.066 174.700 -0.043 0.000 0.975 4 T CA -0.641 61.483 62.100 0.039 0.000 0.966 4 T CB 1.419 70.426 68.868 0.232 0.000 1.054 4 T HN 0.470 nan 8.240 nan 0.000 0.533 5 L N -0.315 120.752 121.223 -0.259 0.000 3.066 5 L HA 0.345 4.684 4.340 -0.001 0.000 0.265 5 L C 0.848 177.548 176.870 -0.284 0.000 1.232 5 L CA -0.543 54.139 54.840 -0.262 0.000 1.031 5 L CB -0.180 41.705 42.059 -0.291 0.000 1.379 5 L HN 0.749 nan 8.230 nan 0.000 0.563 6 W N 0.742 122.033 121.300 -0.014 0.000 2.467 6 W HA 0.033 4.690 4.660 -0.005 0.000 0.275 6 W C 1.067 177.576 176.519 -0.015 0.000 1.239 6 W CA 0.176 57.512 57.345 -0.015 0.000 1.266 6 W CB 0.191 29.645 29.460 -0.011 0.000 1.112 6 W HN -0.042 nan 8.180 nan 0.000 0.576 7 K N 0.201 120.697 120.400 0.160 0.000 2.295 7 K HA 0.409 4.729 4.320 -0.001 0.000 0.239 7 K C -0.010 176.604 176.600 0.025 0.000 0.991 7 K CA -1.102 55.234 56.287 0.082 0.000 0.845 7 K CB 1.412 33.959 32.500 0.079 0.000 1.197 7 K HN -0.336 nan 8.250 nan 0.000 0.441 8 R N 2.077 122.582 120.500 0.008 0.000 2.538 8 R HA 0.012 4.351 4.340 -0.001 0.000 0.282 8 R C -1.939 174.355 176.300 -0.011 0.000 1.009 8 R CA -1.002 55.089 56.100 -0.014 0.000 1.063 8 R CB -0.132 30.156 30.300 -0.018 0.000 0.945 8 R HN 0.296 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.235 9 P C -0.708 176.580 177.300 -0.019 0.000 1.765 9 P CA 0.267 63.356 63.100 -0.017 0.000 1.034 9 P CB 0.020 31.703 31.700 -0.028 0.000 1.984 10 L N 2.158 123.374 121.223 -0.013 0.000 2.276 10 L HA 0.404 4.744 4.340 -0.001 0.000 0.286 10 L C 0.865 177.733 176.870 -0.003 0.000 1.061 10 L CA -0.802 54.028 54.840 -0.017 0.000 0.807 10 L CB 1.418 43.467 42.059 -0.017 0.000 1.177 10 L HN 0.061 nan 8.230 nan 0.000 0.429 11 V N -0.563 119.350 119.914 -0.001 0.000 3.074 11 V HA 0.602 4.721 4.120 -0.001 0.000 0.314 11 V C 0.066 176.175 176.094 0.025 0.000 1.117 11 V CA -0.697 61.613 62.300 0.016 0.000 1.014 11 V CB 1.783 33.620 31.823 0.024 0.000 1.057 11 V HN 0.622 nan 8.190 nan 0.000 0.438 12 T N 1.858 116.433 114.554 0.035 0.000 2.869 12 T HA 0.580 4.930 4.350 -0.001 0.000 0.295 12 T C -0.363 174.375 174.700 0.063 0.000 0.987 12 T CA -0.006 62.120 62.100 0.045 0.000 1.109 12 T CB 1.315 70.205 68.868 0.038 0.000 0.932 12 T HN 0.769 nan 8.240 nan 0.000 0.518 13 V N 2.682 122.647 119.914 0.085 0.000 3.001 13 V HA 0.624 4.743 4.120 -0.001 0.000 0.314 13 V C -0.683 175.461 176.094 0.084 0.000 1.099 13 V CA -0.976 61.388 62.300 0.107 0.000 0.989 13 V CB 2.376 34.311 31.823 0.187 0.000 1.040 13 V HN 0.805 nan 8.190 nan 0.000 0.434 14 K N 4.565 124.999 120.400 0.056 0.000 2.358 14 K HA 0.694 5.013 4.320 -0.001 0.000 0.260 14 K C -1.498 175.092 176.600 -0.017 0.000 0.956 14 K CA -0.428 55.872 56.287 0.021 0.000 0.834 14 K CB 1.490 33.998 32.500 0.013 0.000 1.102 14 K HN 0.656 nan 8.250 nan 0.000 0.431 15 I N 2.848 123.386 120.570 -0.054 0.000 2.607 15 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 15 I C 0.327 176.369 176.117 -0.125 0.000 1.129 15 I CA -0.039 61.177 61.300 -0.141 0.000 1.042 15 I CB 1.800 39.608 38.000 -0.320 0.000 1.242 15 I HN 0.880 nan 8.210 nan 0.000 0.421 16 G N 4.723 113.449 108.800 -0.123 0.000 2.341 16 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.292 16 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.292 16 G C 1.026 175.889 174.900 -0.062 0.000 1.021 16 G CA 0.572 45.614 45.100 -0.097 0.000 0.905 16 G HN 2.048 nan 8.290 nan 0.000 0.508 17 G N -2.149 106.623 108.800 -0.047 0.000 2.168 17 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.263 17 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.263 17 G C 0.219 175.107 174.900 -0.021 0.000 0.977 17 G CA 1.280 46.362 45.100 -0.029 0.000 0.659 17 G HN 1.144 nan 8.290 nan 0.000 0.533 18 Q N -1.056 118.730 119.800 -0.024 0.000 2.348 18 Q HA 0.707 5.047 4.340 -0.001 0.000 0.271 18 Q C -0.705 175.300 176.000 0.008 0.000 1.067 18 Q CA -1.177 54.621 55.803 -0.008 0.000 0.839 18 Q CB 1.893 30.624 28.738 -0.011 0.000 1.354 18 Q HN 0.096 nan 8.270 nan 0.000 0.447 19 L N 2.169 123.403 121.223 0.019 0.000 2.292 19 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 19 L C -0.439 176.462 176.870 0.051 0.000 1.065 19 L CA 0.501 55.361 54.840 0.033 0.000 0.806 19 L CB 0.715 42.789 42.059 0.025 0.000 1.175 19 L HN 0.494 nan 8.230 nan 0.000 0.431 20 K N 1.912 122.361 120.400 0.081 0.000 2.512 20 K HA 0.419 4.739 4.320 -0.001 0.000 0.263 20 K C -1.143 175.506 176.600 0.082 0.000 0.966 20 K CA -0.889 55.458 56.287 0.101 0.000 0.851 20 K CB 2.504 35.122 32.500 0.196 0.000 1.395 20 K HN 0.471 nan 8.250 nan 0.000 0.440 21 E N 0.908 121.132 120.200 0.040 0.000 2.249 21 E HA 0.544 4.894 4.350 -0.001 0.000 0.280 21 E C -1.499 175.068 176.600 -0.054 0.000 1.016 21 E CA -0.523 55.878 56.400 0.002 0.000 0.830 21 E CB 1.234 30.927 29.700 -0.012 0.000 1.081 21 E HN 0.600 nan 8.360 nan 0.000 0.395 22 A N 3.977 126.757 122.820 -0.066 0.000 2.549 22 A HA 0.460 4.780 4.320 -0.001 0.000 0.297 22 A C -1.712 175.810 177.584 -0.102 0.000 1.061 22 A CA -0.778 51.166 52.037 -0.155 0.000 0.690 22 A CB 1.270 20.154 19.000 -0.195 0.000 1.287 22 A HN 0.582 nan 8.150 nan 0.000 0.402 23 L N 1.999 123.145 121.223 -0.127 0.000 2.290 23 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 23 L C -0.557 176.272 176.870 -0.068 0.000 1.078 23 L CA -0.195 54.594 54.840 -0.084 0.000 0.815 23 L CB 0.593 42.598 42.059 -0.089 0.000 1.162 23 L HN 0.592 nan 8.230 nan 0.000 0.435 24 L N 5.268 126.464 121.223 -0.045 0.000 2.385 24 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 24 L C -0.345 176.501 176.870 -0.040 0.000 1.106 24 L CA 0.103 54.922 54.840 -0.035 0.000 0.856 24 L CB 0.117 42.160 42.059 -0.027 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 2.205 122.582 120.400 -0.037 0.000 2.389 25 D HA 0.097 4.737 4.640 -0.001 0.000 0.256 25 D C 1.117 177.399 176.300 -0.029 0.000 1.239 25 D CA -0.327 53.649 54.000 -0.040 0.000 0.925 25 D CB 1.514 42.286 40.800 -0.047 0.000 1.145 25 D HN 0.579 nan 8.370 nan 0.000 0.542 26 T N -0.331 114.206 114.554 -0.029 0.000 3.035 26 T HA 0.019 4.369 4.350 -0.001 0.000 0.268 26 T C 1.800 176.489 174.700 -0.019 0.000 1.109 26 T CA 0.752 62.841 62.100 -0.019 0.000 1.119 26 T CB 0.048 68.906 68.868 -0.017 0.000 0.900 26 T HN 0.292 nan 8.240 nan 0.000 0.503 27 G N 0.955 109.738 108.800 -0.028 0.000 2.679 27 G HA2 0.405 4.365 3.960 -0.001 0.000 0.212 27 G HA3 0.405 4.365 3.960 -0.001 0.000 0.212 27 G C 0.503 175.388 174.900 -0.025 0.000 1.137 27 G CA 0.112 45.195 45.100 -0.029 0.000 0.787 27 G HN 0.843 nan 8.290 nan 0.000 0.534 28 A N 0.394 123.202 122.820 -0.020 0.000 2.276 28 A HA 0.529 4.848 4.320 -0.001 0.000 0.316 28 A C 0.697 178.282 177.584 0.001 0.000 1.229 28 A CA -0.491 51.538 52.037 -0.013 0.000 0.851 28 A CB 0.866 19.855 19.000 -0.017 0.000 1.165 28 A HN 0.044 nan 8.150 nan 0.000 0.513 29 D N 0.945 121.350 120.400 0.008 0.000 2.144 29 D HA -0.048 4.591 4.640 -0.001 0.000 0.199 29 D C -0.015 176.302 176.300 0.027 0.000 0.984 29 D CA 1.579 55.590 54.000 0.018 0.000 0.834 29 D CB 0.256 41.071 40.800 0.024 0.000 0.955 29 D HN 0.619 nan 8.370 nan 0.000 0.465 30 D N -0.813 119.606 120.400 0.032 0.000 2.477 30 D HA 0.268 4.908 4.640 -0.001 0.000 0.234 30 D C -0.461 175.872 176.300 0.055 0.000 1.048 30 D CA -0.364 53.666 54.000 0.049 0.000 0.959 30 D CB 1.726 42.560 40.800 0.057 0.000 1.408 30 D HN -0.289 nan 8.370 nan 0.000 0.496 31 T N 1.063 115.669 114.554 0.088 0.000 2.749 31 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 31 T C -0.064 174.738 174.700 0.169 0.000 0.970 31 T CA -0.385 61.791 62.100 0.127 0.000 0.980 31 T CB 0.408 69.383 68.868 0.178 0.000 0.924 31 T HN 0.233 nan 8.240 nan 0.000 0.456 32 I N 3.359 124.002 120.570 0.122 0.000 2.533 32 I HA 0.653 4.823 4.170 -0.001 0.000 0.290 32 I C -1.727 174.433 176.117 0.070 0.000 1.056 32 I CA -1.044 60.337 61.300 0.135 0.000 1.057 32 I CB 1.191 39.224 38.000 0.055 0.000 1.240 32 I HN 0.469 nan 8.210 nan 0.000 0.423 33 F N 4.838 124.788 119.950 0.001 0.000 2.532 33 F HA 0.457 4.984 4.527 0.000 0.000 0.321 33 F C 0.381 176.169 175.800 -0.020 0.000 1.089 33 F CA -0.491 57.502 58.000 -0.013 0.000 0.926 33 F CB 1.733 40.719 39.000 -0.023 0.000 1.168 33 F HN 0.430 nan 8.300 nan 0.000 0.459 34 E N 0.546 120.807 120.200 0.102 0.000 2.438 34 E HA -0.037 4.313 4.350 -0.001 0.000 0.261 34 E C -0.391 176.252 176.600 0.072 0.000 1.103 34 E CA -0.105 56.329 56.400 0.058 0.000 0.959 34 E CB 0.318 30.034 29.700 0.027 0.000 0.958 34 E HN 0.386 nan 8.360 nan 0.000 0.447 35 E N 2.280 122.495 120.200 0.026 0.000 2.765 35 E HA -0.094 4.255 4.350 -0.001 0.000 0.256 35 E C -0.665 175.932 176.600 -0.005 0.000 0.935 35 E CA 1.043 57.443 56.400 -0.000 0.000 0.954 35 E CB -0.013 29.678 29.700 -0.014 0.000 0.908 35 E HN 0.434 nan 8.360 nan 0.000 0.500 36 M N 0.995 120.571 119.600 -0.040 0.000 2.833 36 M HA 0.450 4.930 4.480 -0.001 0.000 0.270 36 M C -1.116 175.102 176.300 -0.137 0.000 1.209 36 M CA -0.913 54.344 55.300 -0.071 0.000 0.826 36 M CB 1.493 34.052 32.600 -0.067 0.000 1.657 36 M HN 0.096 nan 8.290 nan 0.000 0.492 37 S N 1.613 117.227 115.700 -0.143 0.000 2.499 37 S HA 0.783 5.253 4.470 -0.001 0.000 0.279 37 S C -0.684 173.747 174.600 -0.282 0.000 1.219 37 S CA -0.702 57.394 58.200 -0.174 0.000 1.062 37 S CB 0.549 63.688 63.200 -0.101 0.000 0.978 37 S HN 0.486 nan 8.310 nan 0.000 0.489 38 L N 3.921 124.871 121.223 -0.455 0.000 2.354 38 L HA 0.574 4.914 4.340 -0.001 0.000 0.264 38 L C -2.136 174.561 176.870 -0.287 0.000 1.008 38 L CA -2.274 52.249 54.840 -0.529 0.000 0.819 38 L CB 2.012 43.461 42.059 -1.018 0.000 1.339 38 L HN 0.417 nan 8.230 nan 0.000 0.420 39 P HA 0.402 nan 4.420 nan 0.000 0.274 39 P C -0.010 177.390 177.300 0.166 0.000 1.231 39 P CA 0.253 63.367 63.100 0.024 0.000 0.790 39 P CB 1.283 32.987 31.700 0.008 0.000 0.951 40 G N 1.156 110.065 108.800 0.183 0.000 2.610 40 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.304 40 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.304 40 G C -0.806 174.241 174.900 0.244 0.000 1.309 40 G CA -0.860 44.353 45.100 0.189 0.000 0.906 40 G HN 0.695 nan 8.290 nan 0.000 0.521 41 R N -0.240 120.345 120.500 0.141 0.000 2.528 41 R HA 0.592 4.931 4.340 -0.001 0.000 0.271 41 R C 0.313 176.620 176.300 0.013 0.000 1.056 41 R CA 0.073 56.203 56.100 0.049 0.000 1.117 41 R CB 0.861 31.127 30.300 -0.056 0.000 1.085 41 R HN 0.742 nan 8.270 nan 0.000 0.530 42 W N 0.510 121.664 121.300 -0.244 0.000 2.902 42 W HA 0.599 5.258 4.660 -0.000 0.000 0.346 42 W C -1.359 175.009 176.519 -0.251 0.000 1.139 42 W CA -1.014 56.051 57.345 -0.467 0.000 1.139 42 W CB 0.778 29.659 29.460 -0.966 0.000 1.439 42 W HN 0.339 nan 8.180 nan 0.000 0.558 43 K N 1.599 121.997 120.400 -0.003 0.000 2.395 43 K HA 0.506 4.826 4.320 -0.001 0.000 0.247 43 K C -2.617 174.087 176.600 0.173 0.000 0.973 43 K CA -1.742 54.501 56.287 -0.074 0.000 0.828 43 K CB 2.845 35.314 32.500 -0.051 0.000 1.272 43 K HN 0.082 nan 8.250 nan 0.000 0.439 44 P HA 0.353 nan 4.420 nan 0.000 0.290 44 P C -0.926 176.445 177.300 0.119 0.000 1.276 44 P CA -0.306 62.916 63.100 0.203 0.000 0.808 44 P CB 0.894 32.672 31.700 0.131 0.000 0.966 45 I N 3.419 124.063 120.570 0.123 0.000 2.656 45 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 45 I C 0.059 176.229 176.117 0.088 0.000 1.144 45 I CA -0.818 60.535 61.300 0.088 0.000 1.038 45 I CB 2.271 40.322 38.000 0.085 0.000 1.244 45 I HN 0.305 nan 8.210 nan 0.000 0.420 46 M N 6.837 126.487 119.600 0.082 0.000 2.294 46 M HA 0.589 5.069 4.480 -0.001 0.000 0.335 46 M C -0.569 175.822 176.300 0.151 0.000 1.079 46 M CA -0.648 54.717 55.300 0.108 0.000 0.982 46 M CB 2.230 34.873 32.600 0.072 0.000 1.651 46 M HN 0.507 nan 8.290 nan 0.000 0.437 47 I N -0.387 120.296 120.570 0.188 0.000 2.828 47 I HA 0.917 5.086 4.170 -0.001 0.000 0.302 47 I C -0.164 176.059 176.117 0.177 0.000 1.101 47 I CA -0.852 60.550 61.300 0.169 0.000 1.031 47 I CB 2.268 40.319 38.000 0.086 0.000 1.231 47 I HN 0.629 nan 8.210 nan 0.000 0.427 48 G N 2.067 110.892 108.800 0.041 0.000 2.371 48 G HA2 0.702 4.662 3.960 -0.001 0.000 0.326 48 G HA3 0.702 4.662 3.960 -0.001 0.000 0.326 48 G C -0.490 174.264 174.900 -0.243 0.000 1.127 48 G CA -0.546 44.337 45.100 -0.362 0.000 0.885 48 G HN 1.071 nan 8.290 nan 0.000 0.477 49 G N 0.046 108.673 108.800 -0.289 0.000 3.042 49 G HA2 0.478 4.438 3.960 -0.001 0.000 0.278 49 G HA3 0.478 4.438 3.960 -0.001 0.000 0.278 49 G C 0.900 175.683 174.900 -0.194 0.000 1.371 49 G CA -0.269 44.726 45.100 -0.176 0.000 1.009 49 G HN 0.935 nan 8.290 nan 0.000 0.523 50 I N -2.039 118.452 120.570 -0.131 0.000 2.756 50 I HA 0.190 4.360 4.170 -0.001 0.000 0.262 50 I C 1.956 178.005 176.117 -0.114 0.000 1.225 50 I CA 1.650 62.880 61.300 -0.116 0.000 1.472 50 I CB -0.173 37.778 38.000 -0.081 0.000 1.094 50 I HN 0.391 nan 8.210 nan 0.000 0.454 51 G N -0.172 108.560 108.800 -0.114 0.000 2.838 51 G HA2 0.540 4.499 3.960 -0.001 0.000 0.210 51 G HA3 0.540 4.499 3.960 -0.001 0.000 0.210 51 G C 0.731 175.568 174.900 -0.104 0.000 1.153 51 G CA 0.398 45.445 45.100 -0.089 0.000 0.778 51 G HN 0.930 nan 8.290 nan 0.000 0.539 52 G N -1.007 107.674 108.800 -0.199 0.000 2.302 52 G HA2 0.216 4.176 3.960 -0.001 0.000 0.276 52 G HA3 0.216 4.176 3.960 -0.001 0.000 0.276 52 G C -1.256 173.417 174.900 -0.379 0.000 1.316 52 G CA -1.108 43.837 45.100 -0.258 0.000 0.988 52 G HN 0.151 nan 8.290 nan 0.000 0.479 53 F N 0.902 120.853 119.950 0.002 0.000 2.422 53 F HA 0.769 5.296 4.527 0.000 0.000 0.333 53 F C 1.029 176.832 175.800 0.006 0.000 1.095 53 F CA -0.477 57.526 58.000 0.005 0.000 1.038 53 F CB 1.691 40.695 39.000 0.007 0.000 1.156 53 F HN 0.595 nan 8.300 nan 0.000 0.483 54 I N -0.231 120.446 120.570 0.179 0.000 2.785 54 I HA 0.690 4.860 4.170 -0.001 0.000 0.302 54 I C -1.049 175.133 176.117 0.108 0.000 1.069 54 I CA -1.353 60.013 61.300 0.110 0.000 1.045 54 I CB 2.083 40.116 38.000 0.055 0.000 1.236 54 I HN 0.324 nan 8.210 nan 0.000 0.429 55 K N 4.208 124.654 120.400 0.078 0.000 2.156 55 K HA 0.732 5.052 4.320 -0.001 0.000 0.271 55 K C -0.897 175.731 176.600 0.047 0.000 0.995 55 K CA -0.442 55.887 56.287 0.070 0.000 0.890 55 K CB 1.482 34.022 32.500 0.067 0.000 1.073 55 K HN 0.721 nan 8.250 nan 0.000 0.454 56 V N 0.567 120.512 119.914 0.051 0.000 3.160 56 V HA 0.685 4.805 4.120 -0.001 0.000 0.310 56 V C -1.003 175.093 176.094 0.003 0.000 1.181 56 V CA -1.170 61.141 62.300 0.019 0.000 1.047 56 V CB 1.928 33.780 31.823 0.048 0.000 1.068 56 V HN 0.746 nan 8.190 nan 0.000 0.441 57 R N 1.576 122.020 120.500 -0.093 0.000 2.346 57 R HA 0.509 4.849 4.340 -0.001 0.000 0.311 57 R C -0.777 175.505 176.300 -0.030 0.000 0.983 57 R CA -0.472 55.518 56.100 -0.183 0.000 0.880 57 R CB 1.806 31.658 30.300 -0.747 0.000 1.100 57 R HN 0.885 nan 8.270 nan 0.000 0.453 58 Q N 3.611 123.423 119.800 0.020 0.000 2.372 58 Q HA 0.225 4.565 4.340 -0.001 0.000 0.259 58 Q C -1.462 174.483 176.000 -0.091 0.000 0.993 58 Q CA -0.524 55.297 55.803 0.030 0.000 0.854 58 Q CB 0.795 29.574 28.738 0.069 0.000 1.231 58 Q HN 0.519 nan 8.270 nan 0.000 0.462 59 Y N 1.921 122.293 120.300 0.119 0.000 2.342 59 Y HA 0.344 4.894 4.550 -0.001 0.000 0.334 59 Y C 0.017 175.953 175.900 0.061 0.000 1.067 59 Y CA -0.600 57.559 58.100 0.098 0.000 1.128 59 Y CB 1.408 39.902 38.460 0.058 0.000 1.200 59 Y HN 0.533 nan 8.280 nan 0.000 0.464 60 D N 1.784 122.289 120.400 0.174 0.000 2.228 60 D HA 0.218 4.857 4.640 -0.001 0.000 0.247 60 D C -0.556 175.799 176.300 0.091 0.000 0.995 60 D CA -0.507 53.556 54.000 0.106 0.000 0.903 60 D CB 1.588 42.430 40.800 0.068 0.000 1.205 60 D HN 0.589 nan 8.370 nan 0.000 0.459 61 Q N 0.071 119.909 119.800 0.063 0.000 2.451 61 Q HA -0.162 4.177 4.340 -0.001 0.000 0.305 61 Q C -0.509 175.512 176.000 0.034 0.000 1.345 61 Q CA 0.374 56.203 55.803 0.043 0.000 0.854 61 Q CB -0.805 27.955 28.738 0.037 0.000 1.162 61 Q HN 0.359 nan 8.270 nan 0.000 0.440 62 I N 1.492 122.079 120.570 0.027 0.000 2.342 62 I HA 0.190 4.360 4.170 -0.001 0.000 0.291 62 I C 0.799 176.901 176.117 -0.025 0.000 1.010 62 I CA -0.358 60.934 61.300 -0.012 0.000 1.308 62 I CB 0.744 38.720 38.000 -0.041 0.000 1.400 62 I HN 0.225 nan 8.210 nan 0.000 0.488 63 L N 7.331 128.534 121.223 -0.033 0.000 2.410 63 L HA 0.428 4.768 4.340 -0.001 0.000 0.273 63 L C 0.011 176.852 176.870 -0.048 0.000 1.144 63 L CA 0.147 54.970 54.840 -0.027 0.000 0.863 63 L CB 0.507 42.553 42.059 -0.021 0.000 1.140 63 L HN 0.507 nan 8.230 nan 0.000 0.463 64 I N 2.622 123.178 120.570 -0.024 0.000 2.607 64 I HA 0.294 4.464 4.170 -0.001 0.000 0.290 64 I C -0.828 175.302 176.117 0.023 0.000 1.129 64 I CA -0.376 60.912 61.300 -0.021 0.000 1.042 64 I CB 2.581 40.562 38.000 -0.032 0.000 1.242 64 I HN 0.704 nan 8.210 nan 0.000 0.421 65 E N 7.916 128.134 120.200 0.029 0.000 2.134 65 E HA 0.475 4.824 4.350 -0.001 0.000 0.278 65 E C -1.312 175.334 176.600 0.077 0.000 0.959 65 E CA -0.608 55.822 56.400 0.051 0.000 0.783 65 E CB 1.171 30.890 29.700 0.032 0.000 1.095 65 E HN 0.526 nan 8.360 nan 0.000 0.399 66 I N 4.566 125.200 120.570 0.105 0.000 2.390 66 I HA 0.162 4.331 4.170 -0.001 0.000 0.283 66 I C -0.081 176.119 176.117 0.138 0.000 1.016 66 I CA -0.815 60.550 61.300 0.109 0.000 1.151 66 I CB 1.343 39.397 38.000 0.089 0.000 1.293 66 I HN 0.722 nan 8.210 nan 0.000 0.458 67 C N 5.777 125.145 119.300 0.113 0.000 4.167 67 C HA -0.180 4.280 4.460 -0.001 0.000 0.302 67 C C 1.683 176.785 174.990 0.187 0.000 1.384 67 C CA 0.787 59.881 59.018 0.127 0.000 2.041 67 C CB -2.232 25.575 27.740 0.111 0.000 1.303 67 C HN 1.310 nan 8.230 nan 0.000 0.718 68 G N -0.130 108.737 108.800 0.112 0.000 2.184 68 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 68 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 68 G C -0.251 174.623 174.900 -0.043 0.000 0.975 68 G CA 0.940 46.060 45.100 0.032 0.000 0.642 68 G HN 1.023 nan 8.290 nan 0.000 0.536 69 H N 0.846 119.926 119.070 0.018 0.000 2.467 69 H HA 0.566 5.122 4.556 -0.000 0.000 0.326 69 H C 0.351 175.689 175.328 0.017 0.000 1.094 69 H CA -0.437 55.621 56.048 0.017 0.000 1.253 69 H CB 0.996 30.769 29.762 0.019 0.000 1.439 69 H HN 0.066 nan 8.280 nan 0.000 0.479 70 K N 2.069 122.529 120.400 0.100 0.000 2.276 70 K HA 0.655 4.974 4.320 -0.001 0.000 0.283 70 K C -0.415 176.228 176.600 0.071 0.000 1.044 70 K CA -0.490 55.835 56.287 0.064 0.000 0.944 70 K CB 1.669 34.188 32.500 0.031 0.000 1.012 70 K HN 0.663 nan 8.250 nan 0.000 0.472 71 A N 3.493 126.346 122.820 0.055 0.000 2.454 71 A HA 0.777 5.097 4.320 -0.001 0.000 0.302 71 A C -0.809 176.793 177.584 0.031 0.000 1.079 71 A CA -0.853 51.213 52.037 0.047 0.000 0.731 71 A CB 1.052 20.085 19.000 0.054 0.000 1.299 71 A HN 0.686 nan 8.150 nan 0.000 0.413 72 I N 1.672 122.259 120.570 0.029 0.000 2.503 72 I HA 0.604 4.774 4.170 -0.001 0.000 0.282 72 I C 0.402 176.535 176.117 0.028 0.000 1.059 72 I CA -0.074 61.239 61.300 0.022 0.000 1.081 72 I CB 1.918 39.929 38.000 0.019 0.000 1.210 72 I HN 0.935 nan 8.210 nan 0.000 0.450 73 G N 3.190 112.009 108.800 0.031 0.000 2.650 73 G HA2 0.381 4.340 3.960 -0.001 0.000 0.310 73 G HA3 0.381 4.340 3.960 -0.001 0.000 0.310 73 G C -1.203 173.729 174.900 0.053 0.000 1.270 73 G CA -0.383 44.742 45.100 0.042 0.000 0.810 73 G HN 0.231 nan 8.290 nan 0.000 0.493 74 T N 0.512 115.104 114.554 0.064 0.000 2.832 74 T HA 0.503 4.853 4.350 -0.001 0.000 0.296 74 T C -0.336 174.424 174.700 0.100 0.000 0.968 74 T CA 0.115 62.266 62.100 0.085 0.000 1.107 74 T CB 1.125 70.039 68.868 0.076 0.000 0.916 74 T HN 0.473 nan 8.240 nan 0.000 0.517 75 V N 5.567 125.557 119.914 0.126 0.000 2.483 75 V HA 0.422 4.541 4.120 -0.001 0.000 0.297 75 V C -0.151 176.067 176.094 0.207 0.000 1.027 75 V CA -0.888 61.495 62.300 0.138 0.000 0.855 75 V CB 1.566 33.400 31.823 0.018 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 4.936 126.277 121.223 0.197 0.000 2.343 76 L HA 0.720 5.060 4.340 -0.001 0.000 0.275 76 L C -0.586 176.401 176.870 0.196 0.000 1.056 76 L CA -0.799 54.153 54.840 0.186 0.000 0.804 76 L CB 1.739 43.877 42.059 0.130 0.000 1.203 76 L HN 0.330 nan 8.230 nan 0.000 0.440 77 V N 1.346 121.361 119.914 0.169 0.000 2.531 77 V HA 0.935 5.055 4.120 -0.001 0.000 0.301 77 V C 0.264 176.380 176.094 0.037 0.000 1.034 77 V CA -0.281 62.089 62.300 0.116 0.000 0.865 77 V CB 1.370 33.258 31.823 0.108 0.000 0.995 77 V HN 1.012 nan 8.190 nan 0.000 0.424 78 G N 4.753 113.572 108.800 0.032 0.000 2.342 78 G HA2 0.513 4.473 3.960 -0.001 0.000 0.297 78 G HA3 0.513 4.473 3.960 -0.001 0.000 0.297 78 G C -3.359 171.545 174.900 0.007 0.000 1.313 78 G CA -0.720 44.383 45.100 0.004 0.000 0.830 78 G HN 0.445 nan 8.290 nan 0.000 0.506 79 P HA 0.289 nan 4.420 nan 0.000 0.268 79 P C -0.417 176.879 177.300 -0.007 0.000 1.282 79 P CA 0.590 63.689 63.100 -0.002 0.000 0.880 79 P CB 0.820 32.520 31.700 0.000 0.000 0.971 80 T N 3.630 118.175 114.554 -0.015 0.000 2.900 80 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 80 T C -1.537 173.139 174.700 -0.039 0.000 1.044 80 T CA -2.108 59.974 62.100 -0.031 0.000 0.995 80 T CB 1.320 70.163 68.868 -0.040 0.000 1.072 80 T HN 0.067 nan 8.240 nan 0.000 0.473 81 P HA 0.088 nan 4.420 nan 0.000 0.221 81 P C 0.423 177.689 177.300 -0.057 0.000 1.145 81 P CA 0.839 63.912 63.100 -0.045 0.000 0.795 81 P CB -0.136 31.536 31.700 -0.046 0.000 0.775 82 L N -5.407 115.768 121.223 -0.080 0.000 3.020 82 L HA 0.464 4.804 4.340 -0.001 0.000 0.273 82 L C -1.676 175.082 176.870 -0.187 0.000 1.018 82 L CA -1.180 53.593 54.840 -0.111 0.000 0.950 82 L CB 1.022 43.021 42.059 -0.100 0.000 1.510 82 L HN -0.386 nan 8.230 nan 0.000 0.404 83 N N 0.964 119.488 118.700 -0.294 0.000 2.513 83 N HA 0.457 5.197 4.740 -0.001 0.000 0.268 83 N C -0.795 174.430 175.510 -0.474 0.000 1.180 83 N CA -0.122 52.564 53.050 -0.607 0.000 0.948 83 N CB 1.980 39.828 38.487 -1.065 0.000 1.083 83 N HN 0.441 nan 8.380 nan 0.000 0.455 84 V N 3.408 123.057 119.914 -0.442 0.000 2.483 84 V HA 0.315 4.434 4.120 -0.001 0.000 0.297 84 V C -0.090 175.912 176.094 -0.154 0.000 1.027 84 V CA -0.840 61.323 62.300 -0.228 0.000 0.855 84 V CB 1.868 33.612 31.823 -0.131 0.000 0.995 84 V HN 0.436 nan 8.190 nan 0.000 0.424 85 I N 4.599 125.119 120.570 -0.084 0.000 2.312 85 I HA 0.477 4.647 4.170 -0.001 0.000 0.291 85 I C 0.958 177.078 176.117 0.006 0.000 1.031 85 I CA 0.381 61.687 61.300 0.011 0.000 1.293 85 I CB 0.858 38.875 38.000 0.029 0.000 1.403 85 I HN 0.700 nan 8.210 nan 0.000 0.484 86 G N 5.764 114.580 108.800 0.028 0.000 2.557 86 G HA2 0.382 4.342 3.960 -0.001 0.000 0.302 86 G HA3 0.382 4.342 3.960 -0.001 0.000 0.302 86 G C 0.869 175.782 174.900 0.021 0.000 1.311 86 G CA -0.541 44.569 45.100 0.017 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.130 120.640 120.500 0.016 0.000 2.159 87 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 87 R C 2.370 178.682 176.300 0.021 0.000 1.131 87 R CA 1.424 57.532 56.100 0.014 0.000 0.982 87 R CB -0.129 30.178 30.300 0.012 0.000 0.868 87 R HN 0.695 nan 8.270 nan 0.000 0.453 88 N N 1.063 119.781 118.700 0.031 0.000 2.289 88 N HA -0.182 4.557 4.740 -0.001 0.000 0.184 88 N C 1.486 177.018 175.510 0.037 0.000 1.016 88 N CA 1.403 54.474 53.050 0.035 0.000 0.872 88 N CB -0.148 38.366 38.487 0.044 0.000 0.973 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.244 121.004 121.223 0.041 0.000 2.500 89 L HA 0.228 4.567 4.340 -0.001 0.000 0.219 89 L C 2.445 179.331 176.870 0.026 0.000 1.057 89 L CA -0.041 54.824 54.840 0.042 0.000 0.854 89 L CB -0.173 41.924 42.059 0.064 0.000 1.078 89 L HN -0.042 nan 8.230 nan 0.000 0.480 90 L N 0.492 121.725 121.223 0.016 0.000 2.043 90 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 90 L C 2.865 179.730 176.870 -0.009 0.000 1.075 90 L CA 2.213 57.050 54.840 -0.004 0.000 0.752 90 L CB -1.062 40.994 42.059 -0.005 0.000 0.891 90 L HN 0.481 nan 8.230 nan 0.000 0.432 91 T N -3.392 111.163 114.554 0.003 0.000 2.821 91 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 91 T C 1.757 176.461 174.700 0.007 0.000 1.046 91 T CA 1.018 63.121 62.100 0.004 0.000 1.139 91 T CB -0.360 68.514 68.868 0.010 0.000 0.871 91 T HN 0.389 nan 8.240 nan 0.000 0.454 92 Q N 1.121 120.930 119.800 0.015 0.000 2.170 92 Q HA -0.005 4.335 4.340 -0.001 0.000 0.203 92 Q C 2.445 178.461 176.000 0.027 0.000 0.976 92 Q CA 1.618 57.436 55.803 0.025 0.000 0.858 92 Q CB -0.573 28.185 28.738 0.034 0.000 0.907 92 Q HN 0.868 nan 8.270 nan 0.000 0.433 93 I N -4.017 116.555 120.570 0.003 0.000 3.684 93 I HA 0.323 4.493 4.170 -0.001 0.000 0.304 93 I C 0.881 176.950 176.117 -0.080 0.000 1.278 93 I CA 0.634 61.914 61.300 -0.033 0.000 1.272 93 I CB 0.110 38.045 38.000 -0.107 0.000 1.029 93 I HN 0.149 nan 8.210 nan 0.000 0.458 94 G N 1.189 109.966 108.800 -0.038 0.000 2.142 94 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.225 94 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.225 94 G C 0.159 175.032 174.900 -0.045 0.000 1.015 94 G CA -0.036 45.047 45.100 -0.029 0.000 0.716 94 G HN 0.553 nan 8.290 nan 0.000 0.508 95 C N 2.115 121.384 119.300 -0.052 0.000 2.527 95 C HA 0.814 5.274 4.460 -0.001 0.000 0.396 95 C C 1.204 176.181 174.990 -0.023 0.000 1.289 95 C CA 0.829 59.818 59.018 -0.048 0.000 2.047 95 C CB -0.285 27.424 27.740 -0.052 0.000 2.568 95 C HN 1.032 nan 8.230 nan 0.000 0.573 96 T N 4.470 119.015 114.554 -0.015 0.000 2.916 96 T HA 0.606 4.955 4.350 -0.001 0.000 0.292 96 T C -0.780 173.926 174.700 0.009 0.000 1.064 96 T CA -0.818 61.280 62.100 -0.003 0.000 1.011 96 T CB 0.993 69.858 68.868 -0.005 0.000 1.152 96 T HN 0.595 nan 8.240 nan 0.000 0.510 97 L N 1.890 123.129 121.223 0.028 0.000 2.312 97 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 97 L C -0.388 176.529 176.870 0.078 0.000 1.070 97 L CA -0.758 54.122 54.840 0.066 0.000 0.805 97 L CB 0.918 43.037 42.059 0.100 0.000 1.174 97 L HN 0.733 nan 8.230 nan 0.000 0.434 98 N N 3.209 121.976 118.700 0.110 0.000 2.295 98 N HA 0.746 5.485 4.740 -0.001 0.000 0.293 98 N C -1.148 174.483 175.510 0.202 0.000 1.040 98 N CA -0.460 52.630 53.050 0.066 0.000 0.840 98 N CB 2.066 40.568 38.487 0.026 0.000 1.468 98 N HN 0.417 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574