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 2v19_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA 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 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.871 174.900 -0.048 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 K N 0.476 120.834 120.400 -0.069 0.000 2.382 3 K HA 0.584 4.904 4.320 0.001 0.000 0.275 3 K C -0.776 175.694 176.600 -0.216 0.000 1.009 3 K CA -0.301 55.880 56.287 -0.176 0.000 0.970 3 K CB 2.021 34.379 32.500 -0.237 0.000 0.934 3 K HN 0.210 nan 8.250 nan 0.000 0.479 4 V N 2.988 122.716 119.914 -0.309 0.000 2.604 4 V HA 0.316 4.437 4.120 0.001 0.000 0.305 4 V C -1.081 174.793 176.094 -0.366 0.000 1.043 4 V CA -0.959 61.217 62.300 -0.205 0.000 0.888 4 V CB 0.629 32.392 31.823 -0.099 0.000 0.995 4 V HN 0.625 nan 8.190 nan 0.000 0.429 5 Y N 2.226 122.516 120.300 -0.016 0.000 2.487 5 Y HA 0.661 5.211 4.550 0.001 0.000 0.337 5 Y C 0.175 175.954 175.900 -0.202 0.000 1.076 5 Y CA -0.790 57.266 58.100 -0.072 0.000 1.115 5 Y CB 1.783 40.327 38.460 0.141 0.000 1.235 5 Y HN 0.517 nan 8.280 nan 0.000 0.468 6 K N 1.847 122.020 120.400 -0.377 0.000 2.259 6 K HA 0.495 4.815 4.320 0.001 0.000 0.252 6 K C -1.512 174.808 176.600 -0.466 0.000 0.936 6 K CA -0.815 55.205 56.287 -0.445 0.000 0.810 6 K CB 1.038 33.179 32.500 -0.597 0.000 1.143 6 K HN 0.607 nan 8.250 nan 0.000 0.427 7 K N 2.675 122.965 120.400 -0.185 0.000 2.206 7 K HA 0.334 4.654 4.320 0.001 0.000 0.264 7 K C -0.820 175.779 176.600 -0.001 0.000 0.967 7 K CA -0.956 55.262 56.287 -0.115 0.000 0.844 7 K CB 1.805 34.272 32.500 -0.055 0.000 1.099 7 K HN 0.442 nan 8.250 nan 0.000 0.441 8 V N -0.885 119.070 119.914 0.068 0.000 2.715 8 V HA 0.457 4.578 4.120 0.001 0.000 0.310 8 V C -0.469 175.648 176.094 0.038 0.000 1.054 8 V CA -0.925 61.424 62.300 0.082 0.000 0.928 8 V CB 1.779 33.685 31.823 0.139 0.000 1.007 8 V HN 0.794 nan 8.190 nan 0.000 0.437 9 E N 2.684 122.903 120.200 0.031 0.000 2.081 9 E HA 0.606 4.956 4.350 0.001 0.000 0.276 9 E C -1.311 175.298 176.600 0.015 0.000 0.950 9 E CA -0.478 55.936 56.400 0.023 0.000 0.776 9 E CB 1.233 30.948 29.700 0.025 0.000 1.094 9 E HN 0.730 nan 8.360 nan 0.000 0.402 10 L N 3.258 124.485 121.223 0.007 0.000 2.319 10 L HA 0.585 4.925 4.340 0.001 0.000 0.267 10 L C -0.779 176.089 176.870 -0.003 0.000 1.011 10 L CA -1.260 53.577 54.840 -0.005 0.000 0.818 10 L CB 2.114 44.159 42.059 -0.024 0.000 1.316 10 L HN 0.279 nan 8.230 nan 0.000 0.432 11 V N 0.743 120.653 119.914 -0.006 0.000 2.376 11 V HA 0.528 4.648 4.120 0.001 0.000 0.287 11 V C 0.364 176.452 176.094 -0.010 0.000 1.015 11 V CA -0.597 61.702 62.300 -0.002 0.000 0.834 11 V CB 1.287 33.114 31.823 0.005 0.000 1.001 11 V HN 0.851 nan 8.190 nan 0.000 0.428 12 G N 2.762 111.553 108.800 -0.015 0.000 2.377 12 G HA2 0.660 4.621 3.960 0.001 0.000 0.299 12 G HA3 0.660 4.621 3.960 0.001 0.000 0.299 12 G C -0.081 174.821 174.900 0.004 0.000 1.150 12 G CA -0.136 44.952 45.100 -0.021 0.000 0.847 12 G HN 0.793 nan 8.290 nan 0.000 0.501 13 T N -1.916 112.642 114.554 0.008 0.000 2.900 13 T HA 0.761 5.112 4.350 0.001 0.000 0.295 13 T C -0.498 174.224 174.700 0.038 0.000 1.044 13 T CA -0.796 61.322 62.100 0.032 0.000 0.995 13 T CB 2.079 70.959 68.868 0.020 0.000 1.072 13 T HN 1.127 nan 8.240 nan 0.000 0.473 14 S N 0.316 116.063 115.700 0.080 0.000 2.543 14 S HA 0.318 4.789 4.470 0.001 0.000 0.274 14 S C -0.003 174.685 174.600 0.147 0.000 1.149 14 S CA -0.668 57.581 58.200 0.083 0.000 0.866 14 S CB 1.696 64.932 63.200 0.059 0.000 1.111 14 S HN 0.813 nan 8.310 nan 0.000 0.457 15 E N 1.523 121.785 120.200 0.104 0.000 2.435 15 E HA 0.020 4.371 4.350 0.001 0.000 0.195 15 E C 0.962 177.672 176.600 0.183 0.000 1.029 15 E CA 0.411 56.880 56.400 0.114 0.000 0.865 15 E CB 0.255 29.985 29.700 0.050 0.000 0.833 15 E HN 0.668 nan 8.360 nan 0.000 0.510 16 E N 0.312 120.601 120.200 0.148 0.000 2.075 16 E HA 0.108 4.459 4.350 0.001 0.000 0.190 16 E C 0.962 177.594 176.600 0.053 0.000 0.969 16 E CA 0.575 57.030 56.400 0.092 0.000 0.815 16 E CB 0.496 30.213 29.700 0.028 0.000 0.776 16 E HN 0.149 nan 8.360 nan 0.000 0.457 17 G N -0.922 107.836 108.800 -0.070 0.000 2.321 17 G HA2 0.162 4.122 3.960 0.001 0.000 0.296 17 G HA3 0.162 4.122 3.960 0.001 0.000 0.296 17 G C -0.104 174.498 174.900 -0.497 0.000 1.287 17 G CA -0.811 43.976 45.100 -0.522 0.000 0.846 17 G HN 0.003 nan 8.290 nan 0.000 0.508 18 L N -0.316 120.583 121.223 -0.541 0.000 2.044 18 L HA 0.047 4.388 4.340 0.001 0.000 0.205 18 L C 2.834 179.619 176.870 -0.141 0.000 1.075 18 L CA 1.561 56.231 54.840 -0.283 0.000 0.747 18 L CB -0.358 41.574 42.059 -0.212 0.000 0.903 18 L HN 0.663 nan 8.230 nan 0.000 0.435 19 E N 0.421 120.546 120.200 -0.126 0.000 2.097 19 E HA -0.240 4.110 4.350 0.001 0.000 0.196 19 E C 2.226 178.776 176.600 -0.082 0.000 1.000 19 E CA 1.573 57.925 56.400 -0.080 0.000 0.804 19 E CB -0.295 29.369 29.700 -0.061 0.000 0.740 19 E HN 0.460 nan 8.360 nan 0.000 0.454 20 A N 0.664 123.435 122.820 -0.081 0.000 1.972 20 A HA -0.075 4.245 4.320 0.001 0.000 0.219 20 A C 2.308 179.861 177.584 -0.051 0.000 1.169 20 A CA 1.688 53.690 52.037 -0.057 0.000 0.635 20 A CB -0.674 18.303 19.000 -0.038 0.000 0.810 20 A HN 0.296 nan 8.150 nan 0.000 0.446 21 A N 0.077 122.869 122.820 -0.046 0.000 1.873 21 A HA -0.046 4.274 4.320 0.001 0.000 0.215 21 A C 2.090 179.635 177.584 -0.065 0.000 1.186 21 A CA 1.432 53.455 52.037 -0.024 0.000 0.616 21 A CB -0.578 18.433 19.000 0.018 0.000 0.823 21 A HN 0.474 nan 8.150 nan 0.000 0.442 22 I N -0.329 120.182 120.570 -0.100 0.000 2.163 22 I HA -0.299 3.872 4.170 0.001 0.000 0.243 22 I C 2.706 178.695 176.117 -0.214 0.000 1.085 22 I CA 1.295 62.482 61.300 -0.188 0.000 1.347 22 I CB -0.338 37.514 38.000 -0.248 0.000 1.044 22 I HN 0.346 nan 8.210 nan 0.000 0.408 23 Q N 0.518 120.223 119.800 -0.158 0.000 2.124 23 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 23 Q C 2.474 178.410 176.000 -0.106 0.000 0.977 23 Q CA 1.786 57.509 55.803 -0.133 0.000 0.850 23 Q CB -0.431 28.254 28.738 -0.089 0.000 0.901 23 Q HN 0.600 nan 8.270 nan 0.000 0.429 24 A N 1.168 123.938 122.820 -0.084 0.000 1.902 24 A HA -0.094 4.227 4.320 0.001 0.000 0.217 24 A C 2.360 179.900 177.584 -0.074 0.000 1.181 24 A CA 1.876 53.875 52.037 -0.064 0.000 0.623 24 A CB -0.657 18.317 19.000 -0.042 0.000 0.818 24 A HN 0.371 nan 8.150 nan 0.000 0.443 25 A N -0.200 122.566 122.820 -0.091 0.000 1.877 25 A HA -0.050 4.271 4.320 0.001 0.000 0.216 25 A C 2.180 179.696 177.584 -0.112 0.000 1.186 25 A CA 1.540 53.520 52.037 -0.095 0.000 0.620 25 A CB -0.623 18.314 19.000 -0.104 0.000 0.822 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 L N -0.906 120.228 121.223 -0.148 0.000 2.093 26 L HA -0.161 4.180 4.340 0.001 0.000 0.208 26 L C 3.097 179.904 176.870 -0.104 0.000 1.085 26 L CA 0.963 55.717 54.840 -0.144 0.000 0.755 26 L CB -0.636 41.311 42.059 -0.188 0.000 0.904 26 L HN 0.446 nan 8.230 nan 0.000 0.435 27 A N 0.378 123.143 122.820 -0.092 0.000 1.902 27 A HA -0.258 4.063 4.320 0.001 0.000 0.217 27 A C 2.366 179.907 177.584 -0.071 0.000 1.181 27 A CA 1.972 53.966 52.037 -0.072 0.000 0.623 27 A CB -0.451 18.513 19.000 -0.060 0.000 0.818 27 A HN 0.303 nan 8.150 nan 0.000 0.443 28 R N 0.090 120.547 120.500 -0.073 0.000 2.090 28 R HA 0.119 4.460 4.340 0.001 0.000 0.228 28 R C 2.119 178.368 176.300 -0.086 0.000 1.110 28 R CA 1.727 57.786 56.100 -0.069 0.000 0.973 28 R CB -0.981 29.283 30.300 -0.060 0.000 0.869 28 R HN 0.348 nan 8.270 nan 0.000 0.440 29 A N 1.606 124.366 122.820 -0.100 0.000 1.892 29 A HA -0.234 4.086 4.320 0.001 0.000 0.218 29 A C 2.156 179.653 177.584 -0.146 0.000 1.188 29 A CA 1.955 53.913 52.037 -0.131 0.000 0.631 29 A CB -0.711 18.210 19.000 -0.132 0.000 0.822 29 A HN 0.531 nan 8.150 nan 0.000 0.447 30 R N -0.447 119.982 120.500 -0.118 0.000 2.280 30 R HA 0.017 4.358 4.340 0.001 0.000 0.207 30 R C 1.587 177.822 176.300 -0.107 0.000 1.043 30 R CA 1.479 57.511 56.100 -0.114 0.000 1.006 30 R CB -0.255 29.995 30.300 -0.083 0.000 0.885 30 R HN 0.418 nan 8.270 nan 0.000 0.467 31 K N 0.169 120.511 120.400 -0.097 0.000 2.288 31 K HA -0.031 4.290 4.320 0.001 0.000 0.201 31 K C 1.136 177.681 176.600 -0.092 0.000 1.048 31 K CA 1.763 58.000 56.287 -0.082 0.000 0.956 31 K CB 0.402 32.861 32.500 -0.067 0.000 0.746 31 K HN 0.471 nan 8.250 nan 0.000 0.461 32 T N -3.401 111.082 114.554 -0.119 0.000 3.009 32 T HA 0.290 4.640 4.350 0.001 0.000 0.267 32 T C 0.293 174.888 174.700 -0.176 0.000 0.942 32 T CA -0.477 61.549 62.100 -0.123 0.000 0.883 32 T CB 0.291 69.097 68.868 -0.103 0.000 1.192 32 T HN -0.143 nan 8.240 nan 0.000 0.524 33 L N 1.800 122.877 121.223 -0.243 0.000 2.329 33 L HA 0.661 5.002 4.340 0.001 0.000 0.279 33 L C -0.112 176.565 176.870 -0.322 0.000 1.014 33 L CA -1.142 53.468 54.840 -0.384 0.000 0.814 33 L CB 2.021 43.698 42.059 -0.637 0.000 1.257 33 L HN -0.007 nan 8.230 nan 0.000 0.424 34 R N 1.627 121.939 120.500 -0.313 0.000 2.732 34 R HA 0.469 4.809 4.340 0.001 0.000 0.278 34 R C -0.640 175.509 176.300 -0.251 0.000 0.976 34 R CA -0.919 54.948 56.100 -0.388 0.000 0.963 34 R CB 1.119 31.078 30.300 -0.569 0.000 1.150 34 R HN 0.645 nan 8.270 nan 0.000 0.478 35 H N 0.123 119.234 119.070 0.069 0.000 2.886 35 H HA -0.142 4.414 4.556 0.001 0.000 0.294 35 H C -0.555 174.908 175.328 0.224 0.000 1.246 35 H CA 0.185 56.323 56.048 0.150 0.000 1.142 35 H CB -1.882 27.987 29.762 0.178 0.000 1.358 35 H HN 0.468 nan 8.280 nan 0.000 0.406 36 L N 1.087 122.426 121.223 0.193 0.000 2.534 36 L HA -0.017 4.323 4.340 0.001 0.000 0.271 36 L C 1.276 178.288 176.870 0.237 0.000 1.178 36 L CA 0.563 55.516 54.840 0.188 0.000 0.907 36 L CB 0.419 42.511 42.059 0.055 0.000 1.164 36 L HN 0.110 nan 8.230 nan 0.000 0.482 37 D N 1.626 122.198 120.400 0.288 0.000 2.856 37 D HA 0.103 4.743 4.640 0.001 0.000 0.283 37 D C -0.199 176.344 176.300 0.405 0.000 1.051 37 D CA 0.556 54.777 54.000 0.369 0.000 0.965 37 D CB 0.397 41.516 40.800 0.532 0.000 1.201 37 D HN 0.544 nan 8.370 nan 0.000 0.474 38 W N 0.693 122.068 121.300 0.126 0.000 3.047 38 W HA 0.596 5.256 4.660 0.001 0.000 0.341 38 W C -1.779 174.855 176.519 0.192 0.000 1.225 38 W CA -1.421 55.975 57.345 0.085 0.000 1.150 38 W CB 0.478 29.902 29.460 -0.060 0.000 1.470 38 W HN -0.144 nan 8.180 nan 0.000 0.578 39 F N -0.064 119.914 119.950 0.046 0.000 2.599 39 F HA 0.809 5.336 4.527 0.001 0.000 0.311 39 F C -1.094 174.788 175.800 0.137 0.000 1.076 39 F CA -1.513 56.444 58.000 -0.072 0.000 0.937 39 F CB 1.997 40.974 39.000 -0.039 0.000 1.282 39 F HN 0.474 nan 8.300 nan 0.000 0.460 40 E N 1.573 121.892 120.200 0.198 0.000 2.248 40 E HA 0.540 4.890 4.350 0.001 0.000 0.267 40 E C -1.464 175.261 176.600 0.207 0.000 0.877 40 E CA -1.276 55.214 56.400 0.151 0.000 0.759 40 E CB 2.968 32.766 29.700 0.162 0.000 1.182 40 E HN 0.536 nan 8.360 nan 0.000 0.418 41 V N 4.242 124.265 119.914 0.182 0.000 2.432 41 V HA 0.066 4.186 4.120 0.001 0.000 0.271 41 V C 0.773 176.926 176.094 0.099 0.000 1.046 41 V CA -0.087 62.308 62.300 0.158 0.000 0.945 41 V CB 1.029 32.945 31.823 0.154 0.000 0.992 41 V HN 0.646 nan 8.190 nan 0.000 0.471 42 K N 2.898 123.348 120.400 0.083 0.000 2.262 42 K HA 0.293 4.613 4.320 0.001 0.000 0.200 42 K C 0.365 176.996 176.600 0.052 0.000 1.058 42 K CA 0.700 57.025 56.287 0.062 0.000 0.974 42 K CB 0.550 33.084 32.500 0.056 0.000 0.910 42 K HN 0.780 nan 8.250 nan 0.000 0.484 43 E N 0.129 120.360 120.200 0.053 0.000 2.367 43 E HA 0.488 4.839 4.350 0.001 0.000 0.273 43 E C -0.830 175.803 176.600 0.054 0.000 0.903 43 E CA -0.540 55.888 56.400 0.047 0.000 0.764 43 E CB 2.656 32.379 29.700 0.039 0.000 1.252 43 E HN -0.097 nan 8.360 nan 0.000 0.446 44 I N 1.511 122.114 120.570 0.056 0.000 2.436 44 I HA 0.689 4.859 4.170 0.001 0.000 0.289 44 I C -0.408 175.748 176.117 0.064 0.000 1.010 44 I CA -0.518 60.824 61.300 0.070 0.000 1.098 44 I CB 1.610 39.658 38.000 0.080 0.000 1.266 44 I HN 0.636 nan 8.210 nan 0.000 0.434 45 A N 4.258 127.117 122.820 0.064 0.000 2.504 45 A HA 1.050 5.371 4.320 0.001 0.000 0.285 45 A C -0.500 177.103 177.584 0.032 0.000 1.261 45 A CA -0.506 51.556 52.037 0.041 0.000 0.741 45 A CB 1.877 20.892 19.000 0.024 0.000 1.327 45 A HN 0.835 nan 8.150 nan 0.000 0.441 46 G N -1.559 107.233 108.800 -0.013 0.000 2.451 46 G HA2 0.631 4.591 3.960 0.001 0.000 0.292 46 G HA3 0.631 4.591 3.960 0.001 0.000 0.292 46 G C -0.660 174.195 174.900 -0.075 0.000 1.427 46 G CA 0.336 45.396 45.100 -0.067 0.000 0.792 46 G HN 1.500 nan 8.290 nan 0.000 0.498 47 T N -1.644 112.852 114.554 -0.097 0.000 2.943 47 T HA 0.780 5.130 4.350 0.001 0.000 0.284 47 T C -0.107 174.532 174.700 -0.102 0.000 1.015 47 T CA -0.623 61.430 62.100 -0.078 0.000 1.042 47 T CB 1.652 70.485 68.868 -0.059 0.000 1.055 47 T HN 0.505 nan 8.240 nan 0.000 0.500 48 I N 0.784 121.311 120.570 -0.073 0.000 2.474 48 I HA 0.674 4.845 4.170 0.001 0.000 0.294 48 I C 0.771 176.856 176.117 -0.054 0.000 1.005 48 I CA -0.747 60.511 61.300 -0.071 0.000 1.113 48 I CB 2.032 40.000 38.000 -0.053 0.000 1.289 48 I HN 0.974 nan 8.210 nan 0.000 0.436 49 G N 2.794 111.563 108.800 -0.053 0.000 3.243 49 G HA2 0.297 4.257 3.960 0.001 0.000 0.248 49 G HA3 0.297 4.257 3.960 0.001 0.000 0.248 49 G C 0.240 175.122 174.900 -0.030 0.000 1.267 49 G CA -0.117 44.960 45.100 -0.037 0.000 0.906 49 G HN 0.463 nan 8.290 nan 0.000 0.592 50 E N -0.154 120.032 120.200 -0.023 0.000 2.208 50 E HA -0.014 4.337 4.350 0.001 0.000 0.193 50 E C 2.105 178.696 176.600 -0.015 0.000 0.988 50 E CA 1.020 57.410 56.400 -0.017 0.000 0.828 50 E CB 0.058 29.751 29.700 -0.012 0.000 0.763 50 E HN 0.381 nan 8.360 nan 0.000 0.478 51 A N 0.042 122.851 122.820 -0.018 0.000 2.423 51 A HA 0.505 4.826 4.320 0.001 0.000 0.246 51 A C 1.091 178.664 177.584 -0.019 0.000 1.278 51 A CA 0.799 52.828 52.037 -0.013 0.000 0.903 51 A CB 0.026 19.021 19.000 -0.009 0.000 0.997 51 A HN 0.240 nan 8.150 nan 0.000 0.510 52 G N -1.039 107.743 108.800 -0.029 0.000 2.709 52 G HA2 -0.123 3.837 3.960 0.001 0.000 0.228 52 G HA3 -0.123 3.837 3.960 0.001 0.000 0.228 52 G C -0.088 174.764 174.900 -0.080 0.000 1.215 52 G CA -0.364 44.711 45.100 -0.041 0.000 1.003 52 G HN 0.789 nan 8.290 nan 0.000 0.584 53 V N 2.410 122.250 119.914 -0.124 0.000 2.557 53 V HA 0.249 4.369 4.120 0.001 0.000 0.301 53 V C 1.764 177.739 176.094 -0.197 0.000 1.026 53 V CA 1.919 64.067 62.300 -0.253 0.000 1.137 53 V CB 1.163 32.672 31.823 -0.523 0.000 0.917 53 V HN 0.907 nan 8.190 nan 0.000 0.484 54 K N 3.717 124.011 120.400 -0.178 0.000 2.099 54 K HA 0.149 4.469 4.320 0.001 0.000 0.203 54 K C 0.714 177.236 176.600 -0.129 0.000 1.047 54 K CA 0.745 56.963 56.287 -0.116 0.000 0.963 54 K CB 0.354 32.807 32.500 -0.079 0.000 0.759 54 K HN 0.769 nan 8.250 nan 0.000 0.451 55 E N -0.223 119.867 120.200 -0.183 0.000 2.274 55 E HA 0.160 4.511 4.350 0.001 0.000 0.269 55 E C -1.665 174.827 176.600 -0.180 0.000 0.891 55 E CA -0.687 55.644 56.400 -0.114 0.000 0.784 55 E CB 1.033 30.703 29.700 -0.051 0.000 1.225 55 E HN 0.061 nan 8.360 nan 0.000 0.412 56 Y N 1.809 122.106 120.300 -0.005 0.000 2.319 56 Y HA 0.189 4.740 4.550 0.001 0.000 0.328 56 Y C 0.386 176.282 175.900 -0.005 0.000 1.133 56 Y CA 0.057 58.155 58.100 -0.003 0.000 1.265 56 Y CB 0.981 39.440 38.460 -0.003 0.000 1.218 56 Y HN 0.301 nan 8.280 nan 0.000 0.508 57 Q N 2.423 122.305 119.800 0.136 0.000 2.309 57 Q HA 0.554 4.895 4.340 0.001 0.000 0.270 57 Q C -1.537 174.509 176.000 0.075 0.000 1.023 57 Q CA -0.776 55.073 55.803 0.076 0.000 0.758 57 Q CB 2.436 31.197 28.738 0.038 0.000 1.247 57 Q HN 0.413 nan 8.270 nan 0.000 0.455 58 V N 3.126 123.073 119.914 0.055 0.000 2.378 58 V HA 0.295 4.415 4.120 0.001 0.000 0.288 58 V C -0.160 175.954 176.094 0.033 0.000 1.016 58 V CA -0.791 61.537 62.300 0.047 0.000 0.840 58 V CB 1.685 33.529 31.823 0.035 0.000 0.994 58 V HN 0.527 nan 8.190 nan 0.000 0.431 59 V N 7.234 127.172 119.914 0.041 0.000 2.432 59 V HA 0.428 4.549 4.120 0.001 0.000 0.271 59 V C -0.130 175.995 176.094 0.051 0.000 1.046 59 V CA -0.204 62.118 62.300 0.036 0.000 0.945 59 V CB 0.921 32.765 31.823 0.036 0.000 0.992 59 V HN 0.745 nan 8.190 nan 0.000 0.471 60 L N 3.021 124.271 121.223 0.044 0.000 2.371 60 L HA 0.761 5.102 4.340 0.001 0.000 0.262 60 L C -0.388 176.515 176.870 0.055 0.000 1.006 60 L CA -0.728 54.158 54.840 0.076 0.000 0.818 60 L CB 1.705 43.826 42.059 0.103 0.000 1.354 60 L HN 0.391 nan 8.230 nan 0.000 0.415 61 E N 1.686 121.926 120.200 0.067 0.000 2.200 61 E HA 0.475 4.826 4.350 0.001 0.000 0.283 61 E C -1.051 175.520 176.600 -0.050 0.000 1.015 61 E CA -0.633 55.776 56.400 0.016 0.000 0.819 61 E CB 2.490 32.207 29.700 0.029 0.000 1.081 61 E HN 0.478 nan 8.360 nan 0.000 0.397 62 V N 2.303 122.165 119.914 -0.087 0.000 2.398 62 V HA 0.459 4.579 4.120 0.001 0.000 0.286 62 V C 0.483 176.407 176.094 -0.283 0.000 1.026 62 V CA -0.681 61.529 62.300 -0.150 0.000 0.868 62 V CB 1.744 33.545 31.823 -0.035 0.000 0.982 62 V HN 0.745 nan 8.190 nan 0.000 0.443 63 G N 4.313 112.655 108.800 -0.764 0.000 2.379 63 G HA2 0.782 4.742 3.960 0.001 0.000 0.327 63 G HA3 0.782 4.742 3.960 0.001 0.000 0.327 63 G C -1.123 173.596 174.900 -0.302 0.000 1.145 63 G CA -0.421 44.026 45.100 -1.089 0.000 0.905 63 G HN 0.726 nan 8.290 nan 0.000 0.466 64 F N -0.144 119.750 119.950 -0.093 0.000 2.631 64 F HA 0.706 5.233 4.527 0.001 0.000 0.308 64 F C -0.375 175.618 175.800 0.321 0.000 1.097 64 F CA -1.700 56.395 58.000 0.159 0.000 0.952 64 F CB 1.696 40.743 39.000 0.077 0.000 1.307 64 F HN 0.525 nan 8.300 nan 0.000 0.450 65 R N 2.787 123.548 120.500 0.436 0.000 2.347 65 R HA 0.488 4.828 4.340 0.001 0.000 0.304 65 R C -1.088 175.248 176.300 0.060 0.000 1.072 65 R CA -0.460 55.660 56.100 0.034 0.000 0.980 65 R CB 0.559 30.848 30.300 -0.019 0.000 0.986 65 R HN 0.882 nan 8.270 nan 0.000 0.448 66 L N 4.360 125.509 121.223 -0.124 0.000 2.367 66 L HA 0.159 4.499 4.340 0.001 0.000 0.275 66 L C 0.513 177.372 176.870 -0.019 0.000 1.129 66 L CA 0.012 54.843 54.840 -0.015 0.000 0.839 66 L CB 1.144 43.155 42.059 -0.080 0.000 1.133 66 L HN 0.652 nan 8.230 nan 0.000 0.453 67 E N 2.506 122.748 120.200 0.069 0.000 2.392 67 E HA 0.097 4.447 4.350 0.001 0.000 0.256 67 E C -0.636 175.968 176.600 0.006 0.000 1.145 67 E CA -0.645 55.775 56.400 0.032 0.000 0.929 67 E CB 0.722 30.484 29.700 0.103 0.000 0.998 67 E HN 0.392 nan 8.360 nan 0.000 0.442 68 E N 1.649 121.844 120.200 -0.008 0.000 2.259 68 E HA 0.107 4.457 4.350 0.001 0.000 0.281 68 E C 0.013 176.618 176.600 0.009 0.000 1.027 68 E CA -0.312 56.084 56.400 -0.006 0.000 0.838 68 E CB 0.884 30.574 29.700 -0.016 0.000 1.066 68 E HN 0.505 nan 8.360 nan 0.000 0.401 69 T N 0.000 114.560 114.554 0.010 0.000 0.000 69 T HA 0.000 4.351 4.350 0.001 0.000 0.000 69 T CA 0.000 62.106 62.100 0.010 0.000 0.000 69 T CB 0.000 68.875 68.868 0.011 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000