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 2j55_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.247 176.300 -0.088 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 2 K N -0.523 119.784 120.400 -0.154 0.000 2.374 2 K HA 0.632 4.952 4.320 -0.000 0.000 0.202 2 K C -0.182 176.217 176.600 -0.336 0.000 1.040 2 K CA 0.160 56.325 56.287 -0.204 0.000 1.085 2 K CB 2.005 34.358 32.500 -0.245 0.000 0.873 2 K HN 0.478 nan 8.250 nan 0.000 0.539 3 A N 1.217 123.804 122.820 -0.389 0.000 2.594 3 A HA 0.493 4.812 4.320 -0.000 0.000 0.295 3 A C -0.630 176.741 177.584 -0.355 0.000 1.071 3 A CA -0.691 51.027 52.037 -0.531 0.000 0.685 3 A CB 1.280 19.753 19.000 -0.879 0.000 1.285 3 A HN 0.080 nan 8.150 nan 0.000 0.405 4 T N -0.895 113.469 114.554 -0.317 0.000 2.918 4 T HA 0.741 5.091 4.350 -0.000 0.000 0.286 4 T C -0.403 174.148 174.700 -0.248 0.000 1.026 4 T CA -0.477 61.486 62.100 -0.228 0.000 1.031 4 T CB 0.900 69.675 68.868 -0.155 0.000 1.046 4 T HN 0.483 nan 8.240 nan 0.000 0.479 5 I N 3.505 123.965 120.570 -0.184 0.000 2.306 5 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 5 I C -1.515 174.526 176.117 -0.126 0.000 1.036 5 I CA -2.271 58.925 61.300 -0.173 0.000 1.221 5 I CB 1.549 39.495 38.000 -0.091 0.000 1.385 5 I HN 0.546 nan 8.210 nan 0.000 0.472 6 P HA -0.099 nan 4.420 nan 0.000 0.216 6 P C 0.247 177.512 177.300 -0.057 0.000 1.153 6 P CA 0.895 63.935 63.100 -0.101 0.000 0.848 6 P CB 0.250 31.885 31.700 -0.109 0.000 0.787 7 S N -1.342 114.356 115.700 -0.003 0.000 2.677 7 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 7 S C 0.747 175.467 174.600 0.201 0.000 1.159 7 S CA -0.640 57.618 58.200 0.097 0.000 1.001 7 S CB 1.773 65.066 63.200 0.154 0.000 1.032 7 S HN -0.036 nan 8.310 nan 0.000 0.487 8 E N 3.873 124.166 120.200 0.156 0.000 2.077 8 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 8 E C 0.813 177.548 176.600 0.225 0.000 0.989 8 E CA 1.550 58.054 56.400 0.174 0.000 0.800 8 E CB -0.080 29.670 29.700 0.083 0.000 0.746 8 E HN 0.740 nan 8.360 nan 0.000 0.452 9 S N 0.124 115.946 115.700 0.203 0.000 2.646 9 S HA 0.465 4.935 4.470 -0.000 0.000 0.276 9 S C -2.542 172.211 174.600 0.256 0.000 1.222 9 S CA -1.671 56.628 58.200 0.165 0.000 1.014 9 S CB 1.293 64.570 63.200 0.128 0.000 0.991 9 S HN -0.069 nan 8.310 nan 0.000 0.533 10 P HA 0.341 nan 4.420 nan 0.000 0.272 10 P C -0.706 176.666 177.300 0.120 0.000 1.223 10 P CA -0.371 62.762 63.100 0.055 0.000 0.784 10 P CB 0.105 31.784 31.700 -0.035 0.000 0.923 11 F N -0.548 119.472 119.950 0.117 0.000 2.740 11 F HA 0.868 5.395 4.527 -0.000 0.000 0.357 11 F C -0.387 175.458 175.800 0.075 0.000 1.141 11 F CA -2.007 56.040 58.000 0.079 0.000 1.044 11 F CB 0.258 39.298 39.000 0.066 0.000 1.430 11 F HN 0.254 nan 8.300 nan 0.000 0.518 12 A N 0.379 123.385 122.820 0.310 0.000 2.363 12 A HA 0.602 4.922 4.320 -0.000 0.000 0.270 12 A C 1.201 178.904 177.584 0.199 0.000 1.121 12 A CA -0.118 52.022 52.037 0.172 0.000 0.800 12 A CB 0.250 19.334 19.000 0.141 0.000 1.052 12 A HN 1.392 nan 8.150 nan 0.000 0.493 13 A N 2.441 125.323 122.820 0.103 0.000 1.958 13 A HA -0.020 4.300 4.320 -0.000 0.000 0.221 13 A C 2.303 179.969 177.584 0.136 0.000 1.178 13 A CA 2.609 54.711 52.037 0.108 0.000 0.642 13 A CB -0.978 18.065 19.000 0.071 0.000 0.816 13 A HN 1.813 nan 8.150 nan 0.000 0.453 14 A N -0.822 122.068 122.820 0.116 0.000 2.076 14 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 14 A C 1.864 179.510 177.584 0.103 0.000 1.160 14 A CA 1.991 54.084 52.037 0.092 0.000 0.653 14 A CB -0.429 18.614 19.000 0.072 0.000 0.801 14 A HN 0.576 nan 8.150 nan 0.000 0.455 15 E N -0.367 119.927 120.200 0.157 0.000 2.204 15 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 15 E C 0.184 176.840 176.600 0.093 0.000 0.989 15 E CA 0.416 56.891 56.400 0.124 0.000 0.824 15 E CB -0.169 29.631 29.700 0.168 0.000 0.756 15 E HN 0.292 nan 8.360 nan 0.000 0.477 16 V N 2.271 122.279 119.914 0.156 0.000 2.403 16 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 16 V C 0.564 176.695 176.094 0.060 0.000 1.034 16 V CA -0.084 62.295 62.300 0.132 0.000 1.036 16 V CB -0.325 31.600 31.823 0.170 0.000 1.032 16 V HN 0.309 nan 8.190 nan 0.000 0.478 17 A N 4.096 126.932 122.820 0.026 0.000 2.653 17 A HA -0.119 4.200 4.320 -0.000 0.000 0.227 17 A C 1.549 179.143 177.584 0.016 0.000 1.066 17 A CA 0.661 52.705 52.037 0.011 0.000 0.771 17 A CB 0.017 19.013 19.000 -0.005 0.000 0.980 17 A HN 0.900 nan 8.150 nan 0.000 0.507 18 D N 1.007 121.413 120.400 0.010 0.000 2.123 18 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 18 D C 1.145 177.450 176.300 0.008 0.000 0.976 18 D CA 1.484 55.492 54.000 0.012 0.000 0.831 18 D CB -0.108 40.697 40.800 0.010 0.000 0.974 18 D HN 0.687 nan 8.370 nan 0.000 0.469 19 G N 0.050 108.852 108.800 0.004 0.000 2.393 19 G HA2 0.524 4.484 3.960 -0.000 0.000 0.311 19 G HA3 0.524 4.484 3.960 -0.000 0.000 0.311 19 G C -0.840 174.060 174.900 -0.001 0.000 1.067 19 G CA 0.121 45.221 45.100 0.001 0.000 1.000 19 G HN 0.272 nan 8.290 nan 0.000 0.422 20 A N 3.095 125.913 122.820 -0.003 0.000 2.540 20 A HA 0.576 4.896 4.320 -0.000 0.000 0.297 20 A C -0.383 177.188 177.584 -0.023 0.000 1.056 20 A CA -0.726 51.306 52.037 -0.008 0.000 0.700 20 A CB 0.885 19.889 19.000 0.006 0.000 1.280 20 A HN 0.669 nan 8.150 nan 0.000 0.398 21 I N 2.303 122.849 120.570 -0.041 0.000 2.494 21 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 21 I C -0.447 175.597 176.117 -0.123 0.000 1.106 21 I CA 0.014 61.268 61.300 -0.077 0.000 1.369 21 I CB 0.463 38.411 38.000 -0.086 0.000 1.410 21 I HN 0.270 nan 8.210 nan 0.000 0.523 22 V N 7.591 127.441 119.914 -0.107 0.000 2.487 22 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 22 V C 0.014 176.024 176.094 -0.140 0.000 1.028 22 V CA -0.712 61.517 62.300 -0.118 0.000 0.860 22 V CB 2.216 34.019 31.823 -0.033 0.000 0.991 22 V HN 0.365 nan 8.190 nan 0.000 0.427 23 V N 4.484 124.258 119.914 -0.234 0.000 2.318 23 V HA 0.337 4.457 4.120 -0.000 0.000 0.271 23 V C -0.025 176.122 176.094 0.088 0.000 1.030 23 V CA -0.678 61.562 62.300 -0.100 0.000 0.844 23 V CB 1.100 32.796 31.823 -0.211 0.000 1.015 23 V HN 0.806 nan 8.190 nan 0.000 0.460 24 D N 4.659 125.125 120.400 0.110 0.000 2.339 24 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 24 D C -0.144 176.265 176.300 0.181 0.000 1.115 24 D CA 0.147 54.227 54.000 0.134 0.000 0.917 24 D CB 2.019 42.872 40.800 0.089 0.000 1.192 24 D HN 0.349 nan 8.370 nan 0.000 0.428 25 I N 0.476 121.137 120.570 0.151 0.000 2.436 25 I HA 0.624 4.794 4.170 -0.000 0.000 0.289 25 I C -0.259 175.885 176.117 0.045 0.000 1.010 25 I CA -0.705 60.634 61.300 0.065 0.000 1.098 25 I CB 1.812 39.825 38.000 0.021 0.000 1.266 25 I HN 0.298 nan 8.210 nan 0.000 0.434 26 A N 4.114 126.932 122.820 -0.003 0.000 2.605 26 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 26 A C -0.324 177.270 177.584 0.017 0.000 1.062 26 A CA -0.834 51.227 52.037 0.039 0.000 0.682 26 A CB 1.185 20.214 19.000 0.049 0.000 1.278 26 A HN 0.669 nan 8.150 nan 0.000 0.410 27 K N 1.398 121.824 120.400 0.043 0.000 3.035 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.262 27 K C 0.376 176.991 176.600 0.024 0.000 1.024 27 K CA 1.119 57.426 56.287 0.033 0.000 0.748 27 K CB -1.498 31.017 32.500 0.025 0.000 1.247 27 K HN 1.311 nan 8.250 nan 0.000 0.482 28 M N -2.943 116.667 119.600 0.015 0.000 2.732 28 M HA -0.249 4.231 4.480 -0.000 0.000 0.207 28 M C -0.834 175.402 176.300 -0.107 0.000 0.513 28 M CA 1.619 56.908 55.300 -0.019 0.000 0.652 28 M CB -2.264 30.420 32.600 0.140 0.000 2.410 28 M HN 0.373 nan 8.290 nan 0.000 0.660 29 K N -0.572 119.709 120.400 -0.199 0.000 2.501 29 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 29 K C -0.817 175.659 176.600 -0.206 0.000 0.934 29 K CA -0.751 55.439 56.287 -0.162 0.000 0.797 29 K CB 1.682 34.177 32.500 -0.007 0.000 1.270 29 K HN -0.098 nan 8.250 nan 0.000 0.431 30 Y N 2.072 122.381 120.300 0.015 0.000 2.497 30 Y HA -0.106 4.444 4.550 -0.000 0.000 0.334 30 Y C 1.927 177.879 175.900 0.087 0.000 1.199 30 Y CA 0.073 58.233 58.100 0.102 0.000 1.425 30 Y CB 0.502 39.078 38.460 0.193 0.000 1.291 30 Y HN 0.783 nan 8.280 nan 0.000 0.562 31 E N 0.311 120.662 120.200 0.252 0.000 2.051 31 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 31 E C -0.305 176.377 176.600 0.136 0.000 0.991 31 E CA 1.440 57.930 56.400 0.149 0.000 0.799 31 E CB -0.152 29.615 29.700 0.112 0.000 0.748 31 E HN 0.542 nan 8.360 nan 0.000 0.449 32 T N 2.156 116.804 114.554 0.157 0.000 2.794 32 T HA 0.218 4.568 4.350 -0.000 0.000 0.280 32 T C -1.878 172.904 174.700 0.137 0.000 0.987 32 T CA -1.498 60.677 62.100 0.125 0.000 0.993 32 T CB 1.751 70.677 68.868 0.098 0.000 0.939 32 T HN 0.083 nan 8.240 nan 0.000 0.449 33 P HA -0.008 nan 4.420 nan 0.000 0.223 33 P C 0.119 177.425 177.300 0.009 0.000 1.151 33 P CA 0.909 64.036 63.100 0.045 0.000 0.787 33 P CB 0.657 32.381 31.700 0.040 0.000 0.788 34 E N -0.218 120.013 120.200 0.052 0.000 2.378 34 E HA 0.350 4.700 4.350 -0.000 0.000 0.282 34 E C -1.865 174.779 176.600 0.074 0.000 0.910 34 E CA -0.758 55.665 56.400 0.037 0.000 0.816 34 E CB 1.083 30.817 29.700 0.057 0.000 1.359 34 E HN -0.138 nan 8.360 nan 0.000 0.397 35 L N 4.705 125.929 121.223 0.002 0.000 2.309 35 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 35 L C -1.152 175.623 176.870 -0.159 0.000 1.036 35 L CA -0.380 54.462 54.840 0.002 0.000 0.806 35 L CB 1.207 43.249 42.059 -0.028 0.000 1.220 35 L HN 0.574 nan 8.230 nan 0.000 0.429 36 H N 4.978 124.020 119.070 -0.047 0.000 2.511 36 H HA 0.652 5.208 4.556 0.000 0.000 0.328 36 H C -0.764 174.530 175.328 -0.058 0.000 1.044 36 H CA -0.484 55.534 56.048 -0.050 0.000 1.212 36 H CB 1.710 31.453 29.762 -0.033 0.000 1.428 36 H HN 0.563 nan 8.280 nan 0.000 0.483 37 V N 0.308 120.208 119.914 -0.023 0.000 3.159 37 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 37 V C -0.732 175.362 176.094 -0.001 0.000 1.190 37 V CA -1.177 61.107 62.300 -0.027 0.000 1.037 37 V CB 2.647 34.415 31.823 -0.092 0.000 1.060 37 V HN 0.425 nan 8.190 nan 0.000 0.437 38 K N 1.093 121.505 120.400 0.020 0.000 2.087 38 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 38 K C -0.332 176.303 176.600 0.058 0.000 0.988 38 K CA -0.800 55.508 56.287 0.035 0.000 0.915 38 K CB 1.986 34.505 32.500 0.031 0.000 1.043 38 K HN 0.671 nan 8.250 nan 0.000 0.457 39 V N 1.459 121.414 119.914 0.069 0.000 2.681 39 V HA 0.047 4.167 4.120 -0.000 0.000 0.306 39 V C 1.573 177.710 176.094 0.071 0.000 1.077 39 V CA 1.948 64.302 62.300 0.089 0.000 1.224 39 V CB -0.214 31.654 31.823 0.075 0.000 0.879 39 V HN 1.071 nan 8.190 nan 0.000 0.494 40 G N 3.631 112.480 108.800 0.082 0.000 2.194 40 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 40 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 40 G C -0.085 174.846 174.900 0.052 0.000 0.987 40 G CA 0.044 45.174 45.100 0.049 0.000 0.635 40 G HN 0.683 nan 8.290 nan 0.000 0.520 41 D N 1.333 121.782 120.400 0.081 0.000 2.345 41 D HA 0.521 5.161 4.640 -0.000 0.000 0.247 41 D C 0.470 176.839 176.300 0.115 0.000 1.108 41 D CA 0.568 54.613 54.000 0.074 0.000 0.894 41 D CB 1.074 41.908 40.800 0.058 0.000 1.203 41 D HN 0.073 nan 8.370 nan 0.000 0.430 42 T N 1.417 116.006 114.554 0.059 0.000 2.744 42 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 42 T C 0.102 174.813 174.700 0.018 0.000 0.957 42 T CA -0.632 61.497 62.100 0.048 0.000 1.002 42 T CB 0.852 69.719 68.868 -0.001 0.000 0.919 42 T HN -0.028 nan 8.240 nan 0.000 0.468 43 V N 4.098 124.026 119.914 0.024 0.000 2.439 43 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 43 V C 0.460 176.368 176.094 -0.310 0.000 1.039 43 V CA -0.649 61.509 62.300 -0.237 0.000 0.913 43 V CB 1.570 33.129 31.823 -0.439 0.000 0.983 43 V HN 0.921 nan 8.190 nan 0.000 0.460 44 T N 4.606 118.959 114.554 -0.334 0.000 2.786 44 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 44 T C -0.579 174.000 174.700 -0.202 0.000 0.992 44 T CA -0.277 61.767 62.100 -0.093 0.000 0.954 44 T CB 0.596 69.501 68.868 0.061 0.000 0.934 44 T HN 0.570 nan 8.240 nan 0.000 0.440 45 W N 3.828 125.179 121.300 0.084 0.000 2.315 45 W HA 0.526 5.186 4.660 -0.000 0.000 0.316 45 W C -0.272 176.288 176.519 0.068 0.000 1.211 45 W CA -0.871 56.538 57.345 0.106 0.000 1.201 45 W CB 0.597 30.146 29.460 0.149 0.000 1.184 45 W HN 0.423 nan 8.180 nan 0.000 0.544 46 I N 3.474 124.192 120.570 0.248 0.000 2.439 46 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 46 I C 0.012 176.228 176.117 0.165 0.000 1.021 46 I CA -0.815 60.574 61.300 0.149 0.000 1.091 46 I CB 1.459 39.513 38.000 0.091 0.000 1.242 46 I HN 0.240 nan 8.210 nan 0.000 0.439 47 N N 5.542 124.330 118.700 0.146 0.000 2.458 47 N HA 0.221 4.961 4.740 -0.000 0.000 0.270 47 N C 0.599 176.177 175.510 0.112 0.000 1.102 47 N CA -0.061 53.084 53.050 0.159 0.000 0.967 47 N CB 1.048 39.635 38.487 0.166 0.000 1.078 47 N HN 0.395 nan 8.380 nan 0.000 0.471 48 R N 1.469 122.037 120.500 0.113 0.000 2.335 48 R HA 0.117 4.457 4.340 -0.000 0.000 0.210 48 R C -0.064 176.280 176.300 0.073 0.000 0.892 48 R CA 0.216 56.364 56.100 0.081 0.000 1.048 48 R CB -0.046 30.298 30.300 0.073 0.000 1.067 48 R HN 0.779 nan 8.270 nan 0.000 0.524 49 E N -1.205 119.051 120.200 0.094 0.000 2.299 49 E HA 0.624 4.974 4.350 -0.000 0.000 0.260 49 E C 0.176 176.799 176.600 0.038 0.000 0.944 49 E CA -0.425 56.019 56.400 0.073 0.000 0.815 49 E CB 1.269 31.026 29.700 0.096 0.000 1.252 49 E HN -0.164 nan 8.360 nan 0.000 0.418 50 A N 1.152 123.979 122.820 0.011 0.000 1.930 50 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 50 A C 1.214 178.762 177.584 -0.061 0.000 1.176 50 A CA 0.559 52.587 52.037 -0.014 0.000 0.632 50 A CB -0.446 18.550 19.000 -0.007 0.000 0.819 50 A HN 0.648 nan 8.150 nan 0.000 0.445 51 M N 1.532 121.077 119.600 -0.091 0.000 2.409 51 M HA 0.104 4.584 4.480 -0.000 0.000 0.376 51 M C -2.623 173.425 176.300 -0.420 0.000 1.631 51 M CA -2.388 52.784 55.300 -0.213 0.000 0.987 51 M CB -0.284 32.190 32.600 -0.210 0.000 2.090 51 M HN -0.055 nan 8.290 nan 0.000 0.474 52 P HA 0.166 nan 4.420 nan 0.000 0.271 52 P C -1.215 175.879 177.300 -0.344 0.000 1.216 52 P CA 0.360 63.315 63.100 -0.242 0.000 0.776 52 P CB 0.534 32.159 31.700 -0.124 0.000 0.881 53 H N 1.281 120.348 119.070 -0.006 0.000 2.985 53 H HA 0.454 5.010 4.556 -0.000 0.000 0.360 53 H C -0.056 175.221 175.328 -0.086 0.000 1.221 53 H CA -0.409 55.618 56.048 -0.035 0.000 1.121 53 H CB 2.269 32.032 29.762 0.001 0.000 1.854 53 H HN 0.491 nan 8.280 nan 0.000 0.551 54 N N -0.481 118.237 118.700 0.030 0.000 3.157 54 N HA 0.348 5.088 4.740 -0.000 0.000 0.291 54 N C -1.161 174.284 175.510 -0.109 0.000 1.515 54 N CA -0.641 52.352 53.050 -0.095 0.000 0.807 54 N CB 1.335 39.696 38.487 -0.209 0.000 1.672 54 N HN 0.303 nan 8.380 nan 0.000 0.592 55 V N -2.461 117.265 119.914 -0.314 0.000 2.448 55 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 55 V C -0.774 175.150 176.094 -0.283 0.000 1.025 55 V CA -0.572 61.447 62.300 -0.469 0.000 0.859 55 V CB 0.760 31.874 31.823 -1.181 0.000 0.988 55 V HN 0.914 nan 8.190 nan 0.000 0.431 56 H N 4.902 123.717 119.070 -0.424 0.000 2.800 56 H HA 0.638 5.194 4.556 -0.000 0.000 0.322 56 H C -1.646 173.513 175.328 -0.282 0.000 0.979 56 H CA -0.976 54.877 56.048 -0.325 0.000 1.277 56 H CB 1.144 30.582 29.762 -0.539 0.000 1.484 56 H HN 0.669 nan 8.280 nan 0.000 0.512 57 F N 5.503 125.582 119.950 0.214 0.000 2.411 57 F HA 0.153 4.680 4.527 -0.000 0.000 0.355 57 F C 0.568 176.545 175.800 0.295 0.000 1.117 57 F CA -0.843 57.298 58.000 0.235 0.000 1.139 57 F CB 0.706 39.797 39.000 0.153 0.000 1.120 57 F HN 0.278 nan 8.300 nan 0.000 0.493 58 V N 1.399 121.534 119.914 0.369 0.000 3.178 58 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 58 V C 0.730 176.962 176.094 0.230 0.000 1.107 58 V CA -1.286 61.181 62.300 0.278 0.000 1.195 58 V CB -0.108 31.810 31.823 0.159 0.000 0.993 58 V HN 1.008 nan 8.190 nan 0.000 0.493 59 A N 2.983 125.906 122.820 0.172 0.000 2.609 59 A HA 0.439 4.759 4.320 -0.000 0.000 0.232 59 A C 1.705 179.356 177.584 0.112 0.000 1.041 59 A CA 0.811 52.919 52.037 0.117 0.000 0.753 59 A CB -1.034 18.018 19.000 0.087 0.000 0.966 59 A HN 2.895 nan 8.150 nan 0.000 0.510 60 G N 0.529 109.384 108.800 0.092 0.000 2.267 60 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 60 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 60 G C 0.953 175.932 174.900 0.131 0.000 0.998 60 G CA 0.874 46.030 45.100 0.094 0.000 0.620 60 G HN 1.311 nan 8.290 nan 0.000 0.529 61 V N 0.592 120.611 119.914 0.175 0.000 2.273 61 V HA 0.160 4.280 4.120 -0.000 0.000 0.242 61 V C 2.498 178.699 176.094 0.178 0.000 1.035 61 V CA 2.070 64.528 62.300 0.264 0.000 1.013 61 V CB -0.317 31.743 31.823 0.395 0.000 0.652 61 V HN 0.349 nan 8.190 nan 0.000 0.452 62 L N -0.807 120.433 121.223 0.027 0.000 2.640 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.230 62 L C 0.745 177.530 176.870 -0.141 0.000 1.123 62 L CA 0.591 55.309 54.840 -0.204 0.000 0.900 62 L CB 0.398 42.206 42.059 -0.417 0.000 1.146 62 L HN 0.545 nan 8.230 nan 0.000 0.484 63 G N -0.761 108.015 108.800 -0.040 0.000 2.327 63 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.291 63 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.291 63 G C -0.216 174.689 174.900 0.008 0.000 1.290 63 G CA -0.474 44.608 45.100 -0.030 0.000 0.857 63 G HN -0.095 nan 8.290 nan 0.000 0.520 64 E N -0.562 119.641 120.200 0.005 0.000 2.047 64 E HA 0.204 4.554 4.350 -0.000 0.000 0.191 64 E C 1.708 178.323 176.600 0.025 0.000 0.987 64 E CA 1.038 57.449 56.400 0.018 0.000 0.799 64 E CB -0.064 29.642 29.700 0.010 0.000 0.752 64 E HN 0.773 nan 8.360 nan 0.000 0.449 65 A N 0.642 123.469 122.820 0.012 0.000 2.351 65 A HA 0.540 4.860 4.320 -0.000 0.000 0.257 65 A C 0.010 177.615 177.584 0.035 0.000 1.087 65 A CA 0.132 52.179 52.037 0.017 0.000 0.798 65 A CB 0.578 19.576 19.000 -0.005 0.000 1.033 65 A HN 0.308 nan 8.150 nan 0.000 0.488 66 A N 0.584 123.440 122.820 0.059 0.000 2.555 66 A HA 0.373 4.693 4.320 -0.000 0.000 0.233 66 A C 0.073 177.665 177.584 0.013 0.000 1.060 66 A CA 0.157 52.249 52.037 0.092 0.000 0.759 66 A CB -0.167 18.912 19.000 0.132 0.000 0.995 66 A HN 1.306 nan 8.150 nan 0.000 0.506 67 L N 2.531 123.783 121.223 0.048 0.000 2.313 67 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 67 L C 0.205 177.017 176.870 -0.096 0.000 1.028 67 L CA -0.296 54.533 54.840 -0.019 0.000 0.871 67 L CB 0.400 42.428 42.059 -0.051 0.000 1.242 67 L HN 0.744 nan 8.230 nan 0.000 0.434 68 K N 4.354 124.576 120.400 -0.295 0.000 2.268 68 K HA 0.382 4.702 4.320 -0.000 0.000 0.276 68 K C 0.232 176.633 176.600 -0.332 0.000 1.080 68 K CA -0.448 55.518 56.287 -0.536 0.000 0.910 68 K CB 0.972 33.084 32.500 -0.647 0.000 1.163 68 K HN 0.719 nan 8.250 nan 0.000 0.465 69 G N 4.621 113.222 108.800 -0.332 0.000 2.614 69 G HA2 0.119 4.079 3.960 -0.000 0.000 0.239 69 G HA3 0.119 4.079 3.960 -0.000 0.000 0.239 69 G C -2.318 172.236 174.900 -0.576 0.000 1.240 69 G CA -0.937 43.800 45.100 -0.605 0.000 0.842 69 G HN 0.477 nan 8.290 nan 0.000 0.584 70 P HA 0.069 nan 4.420 nan 0.000 0.271 70 P C 0.081 177.186 177.300 -0.324 0.000 1.216 70 P CA -0.323 62.538 63.100 -0.397 0.000 0.776 70 P CB 0.682 32.197 31.700 -0.308 0.000 0.881 71 M N 2.869 122.346 119.600 -0.206 0.000 2.248 71 M HA 0.131 4.611 4.480 -0.000 0.000 0.345 71 M C 0.520 176.752 176.300 -0.113 0.000 1.243 71 M CA 1.001 56.214 55.300 -0.145 0.000 1.090 71 M CB -0.841 31.689 32.600 -0.116 0.000 1.683 71 M HN 0.388 nan 8.290 nan 0.000 0.450 72 M N 3.019 122.573 119.600 -0.076 0.000 2.227 72 M HA 0.327 4.807 4.480 -0.000 0.000 0.335 72 M C 0.146 176.429 176.300 -0.028 0.000 1.053 72 M CA -0.396 54.879 55.300 -0.042 0.000 0.973 72 M CB 2.017 34.618 32.600 0.002 0.000 1.623 72 M HN 0.533 nan 8.290 nan 0.000 0.434 73 K N 1.425 121.809 120.400 -0.026 0.000 2.155 73 K HA 0.314 4.634 4.320 -0.000 0.000 0.237 73 K C -0.096 176.504 176.600 0.001 0.000 1.040 73 K CA -0.737 55.537 56.287 -0.021 0.000 0.912 73 K CB 0.696 33.186 32.500 -0.017 0.000 1.137 73 K HN 0.491 nan 8.250 nan 0.000 0.498 74 K N 1.810 122.212 120.400 0.004 0.000 2.491 74 K HA -0.150 4.170 4.320 -0.000 0.000 0.279 74 K C -0.506 176.110 176.600 0.027 0.000 1.026 74 K CA 0.779 57.080 56.287 0.023 0.000 1.070 74 K CB 0.223 32.734 32.500 0.018 0.000 0.887 74 K HN 0.486 nan 8.250 nan 0.000 0.481 75 E N 1.016 121.239 120.200 0.038 0.000 3.547 75 E HA -0.215 4.135 4.350 -0.000 0.000 0.309 75 E C -0.921 175.695 176.600 0.026 0.000 0.855 75 E CA 1.019 57.441 56.400 0.038 0.000 1.122 75 E CB -1.200 28.523 29.700 0.038 0.000 1.569 75 E HN 0.751 nan 8.360 nan 0.000 0.429 76 Q N -0.543 119.261 119.800 0.008 0.000 2.248 76 Q HA 0.773 5.113 4.340 -0.000 0.000 0.263 76 Q C -0.176 175.774 176.000 -0.084 0.000 1.007 76 Q CA -0.112 55.665 55.803 -0.043 0.000 0.877 76 Q CB 2.233 30.946 28.738 -0.042 0.000 1.315 76 Q HN 0.187 nan 8.270 nan 0.000 0.454 77 A N 1.363 124.012 122.820 -0.285 0.000 2.515 77 A HA 0.761 5.081 4.320 -0.000 0.000 0.296 77 A C -2.081 175.108 177.584 -0.657 0.000 1.094 77 A CA -0.454 51.337 52.037 -0.410 0.000 0.718 77 A CB 1.588 20.301 19.000 -0.478 0.000 1.307 77 A HN 0.659 nan 8.150 nan 0.000 0.408 78 Y N 0.222 120.278 120.300 -0.406 0.000 2.436 78 Y HA 0.580 5.130 4.550 -0.000 0.000 0.327 78 Y C -0.726 175.331 175.900 0.263 0.000 1.138 78 Y CA -0.473 57.562 58.100 -0.109 0.000 1.042 78 Y CB 1.914 40.370 38.460 -0.007 0.000 1.302 78 Y HN 0.689 nan 8.280 nan 0.000 0.439 79 S N 5.508 121.033 115.700 -0.292 0.000 2.568 79 S HA 0.839 5.309 4.470 -0.000 0.000 0.302 79 S C -1.402 172.990 174.600 -0.348 0.000 1.082 79 S CA -0.773 57.369 58.200 -0.096 0.000 1.009 79 S CB 1.373 64.617 63.200 0.073 0.000 1.069 79 S HN 0.561 nan 8.310 nan 0.000 0.500 80 L N 1.766 122.956 121.223 -0.055 0.000 2.436 80 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 80 L C -0.706 176.031 176.870 -0.222 0.000 0.974 80 L CA -0.645 54.050 54.840 -0.241 0.000 0.826 80 L CB 2.452 44.321 42.059 -0.317 0.000 1.291 80 L HN 0.523 nan 8.230 nan 0.000 0.406 81 T N 2.265 116.641 114.554 -0.297 0.000 2.749 81 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 81 T C -0.506 173.997 174.700 -0.330 0.000 0.970 81 T CA -0.181 61.814 62.100 -0.175 0.000 0.980 81 T CB 0.335 69.133 68.868 -0.115 0.000 0.924 81 T HN 0.085 nan 8.240 nan 0.000 0.456 82 F N 2.690 122.595 119.950 -0.076 0.000 2.411 82 F HA 0.317 4.844 4.527 0.000 0.000 0.355 82 F C 1.817 177.589 175.800 -0.048 0.000 1.117 82 F CA -0.727 57.224 58.000 -0.082 0.000 1.139 82 F CB 1.286 40.277 39.000 -0.016 0.000 1.120 82 F HN 0.628 nan 8.300 nan 0.000 0.493 83 T N -1.592 112.980 114.554 0.030 0.000 3.044 83 T HA 0.245 4.594 4.350 -0.000 0.000 0.260 83 T C 0.159 174.896 174.700 0.062 0.000 1.019 83 T CA -0.163 61.950 62.100 0.022 0.000 0.921 83 T CB 0.010 68.853 68.868 -0.042 0.000 1.053 83 T HN 0.555 nan 8.240 nan 0.000 0.533 84 E N 0.452 120.726 120.200 0.122 0.000 2.308 84 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 84 E C -1.009 175.748 176.600 0.262 0.000 0.890 84 E CA -0.971 55.524 56.400 0.158 0.000 0.754 84 E CB 2.173 31.956 29.700 0.139 0.000 1.207 84 E HN 0.361 nan 8.360 nan 0.000 0.426 85 A N 2.245 125.169 122.820 0.174 0.000 2.498 85 A HA 0.642 4.962 4.320 -0.000 0.000 0.239 85 A C 0.466 178.118 177.584 0.114 0.000 1.068 85 A CA 0.980 53.096 52.037 0.132 0.000 0.766 85 A CB 0.262 19.301 19.000 0.066 0.000 1.003 85 A HN 0.744 nan 8.150 nan 0.000 0.497 86 G N -0.151 108.624 108.800 -0.041 0.000 2.337 86 G HA2 0.478 4.438 3.960 -0.000 0.000 0.298 86 G HA3 0.478 4.438 3.960 -0.000 0.000 0.298 86 G C -0.911 173.580 174.900 -0.683 0.000 1.335 86 G CA -0.208 44.682 45.100 -0.350 0.000 0.875 86 G HN 0.929 nan 8.290 nan 0.000 0.579 87 T N 0.553 114.642 114.554 -0.775 0.000 2.807 87 T HA 0.659 5.009 4.350 -0.000 0.000 0.279 87 T C -1.571 172.726 174.700 -0.671 0.000 0.993 87 T CA -0.089 61.658 62.100 -0.588 0.000 0.970 87 T CB 1.031 69.743 68.868 -0.260 0.000 0.950 87 T HN 0.422 nan 8.240 nan 0.000 0.441 88 Y N 1.556 121.950 120.300 0.157 0.000 2.327 88 Y HA 0.387 4.937 4.550 -0.000 0.000 0.325 88 Y C -0.078 176.037 175.900 0.359 0.000 0.999 88 Y CA -1.524 56.773 58.100 0.328 0.000 1.195 88 Y CB 0.869 39.637 38.460 0.513 0.000 1.132 88 Y HN 0.508 nan 8.280 nan 0.000 0.455 89 D N 2.583 123.190 120.400 0.345 0.000 2.313 89 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 89 D C -0.530 175.769 176.300 -0.000 0.000 1.094 89 D CA 0.115 54.179 54.000 0.108 0.000 0.925 89 D CB 1.156 41.965 40.800 0.015 0.000 1.188 89 D HN 0.561 nan 8.370 nan 0.000 0.430 90 Y N -2.157 117.932 120.300 -0.352 0.000 2.638 90 Y HA 0.584 5.134 4.550 -0.000 0.000 0.335 90 Y C -0.875 174.857 175.900 -0.280 0.000 1.155 90 Y CA -1.090 56.628 58.100 -0.638 0.000 1.046 90 Y CB 1.479 39.025 38.460 -1.524 0.000 1.303 90 Y HN 0.532 nan 8.280 nan 0.000 0.460 91 H N -0.065 118.913 119.070 -0.154 0.000 2.966 91 H HA 0.539 5.095 4.556 -0.000 0.000 0.330 91 H C -1.576 173.795 175.328 0.071 0.000 1.292 91 H CA -1.234 54.782 56.048 -0.054 0.000 1.127 91 H CB 1.623 31.306 29.762 -0.132 0.000 1.863 91 H HN 1.075 nan 8.280 nan 0.000 0.543 92 C N 2.611 121.962 119.300 0.085 0.000 2.285 92 C HA 0.240 4.700 4.460 -0.000 0.000 0.335 92 C C 1.846 176.764 174.990 -0.120 0.000 1.267 92 C CA 0.352 59.336 59.018 -0.057 0.000 1.762 92 C CB -0.632 27.066 27.740 -0.071 0.000 2.365 92 C HN 0.883 nan 8.230 nan 0.000 0.527 93 T N 6.146 120.591 114.554 -0.182 0.000 2.624 93 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 93 T C -0.587 174.079 174.700 -0.057 0.000 1.041 93 T CA 2.406 64.472 62.100 -0.057 0.000 1.159 93 T CB -0.873 68.007 68.868 0.021 0.000 0.863 93 T HN 0.789 nan 8.240 nan 0.000 0.434 94 P HA -0.008 nan 4.420 nan 0.000 0.231 94 P C -0.330 176.886 177.300 -0.141 0.000 1.168 94 P CA 1.021 63.987 63.100 -0.224 0.000 0.779 94 P CB -0.156 31.310 31.700 -0.389 0.000 0.844 95 H N -0.395 118.639 119.070 -0.060 0.000 2.340 95 H HA 0.298 4.854 4.556 -0.000 0.000 0.233 95 H C -1.923 173.161 175.328 -0.406 0.000 1.435 95 H CA -2.245 53.602 56.048 -0.335 0.000 1.389 95 H CB 0.751 30.034 29.762 -0.798 0.000 1.491 95 H HN -0.013 nan 8.280 nan 0.000 0.518 96 P HA -0.244 nan 4.420 nan 0.000 0.218 96 P C 1.265 178.548 177.300 -0.028 0.000 1.146 96 P CA 1.137 64.220 63.100 -0.029 0.000 0.813 96 P CB -0.106 31.570 31.700 -0.039 0.000 0.778 97 F N -2.565 117.418 119.950 0.056 0.000 2.451 97 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 97 F C 0.923 176.753 175.800 0.049 0.000 1.101 97 F CA 0.065 58.085 58.000 0.033 0.000 1.436 97 F CB -1.404 37.609 39.000 0.021 0.000 1.074 97 F HN -0.232 nan 8.300 nan 0.000 0.553 98 M N 2.706 122.015 119.600 -0.485 0.000 2.108 98 M HA 0.343 4.823 4.480 -0.000 0.000 0.347 98 M C -0.600 175.766 176.300 0.109 0.000 1.326 98 M CA 0.491 55.647 55.300 -0.240 0.000 1.126 98 M CB 0.748 33.028 32.600 -0.534 0.000 1.606 98 M HN 0.093 nan 8.290 nan 0.000 0.462 99 R N 1.685 122.277 120.500 0.153 0.000 2.686 99 R HA 0.834 5.174 4.340 -0.000 0.000 0.283 99 R C -0.273 175.870 176.300 -0.261 0.000 0.978 99 R CA -0.828 55.249 56.100 -0.039 0.000 0.897 99 R CB 2.342 32.599 30.300 -0.072 0.000 1.192 99 R HN 0.813 nan 8.270 nan 0.000 0.457 100 G N 0.937 109.178 108.800 -0.932 0.000 2.798 100 G HA2 0.587 4.547 3.960 -0.000 0.000 0.286 100 G HA3 0.587 4.547 3.960 -0.000 0.000 0.286 100 G C -1.582 172.759 174.900 -0.931 0.000 1.389 100 G CA -0.526 43.889 45.100 -1.142 0.000 0.894 100 G HN 0.343 nan 8.290 nan 0.000 0.488 101 K N -0.335 119.840 120.400 -0.375 0.000 2.501 101 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 101 K C -1.543 175.146 176.600 0.149 0.000 0.934 101 K CA -0.577 55.677 56.287 -0.056 0.000 0.797 101 K CB 2.679 35.128 32.500 -0.084 0.000 1.270 101 K HN 0.298 nan 8.250 nan 0.000 0.431 102 V N 4.006 124.066 119.914 0.243 0.000 2.370 102 V HA 0.344 4.464 4.120 -0.000 0.000 0.283 102 V C -0.513 175.501 176.094 -0.133 0.000 1.023 102 V CA -0.888 61.428 62.300 0.028 0.000 0.857 102 V CB 1.565 33.310 31.823 -0.131 0.000 0.985 102 V HN 0.484 nan 8.190 nan 0.000 0.443 103 V N 6.006 125.731 119.914 -0.315 0.000 2.333 103 V HA 0.392 4.512 4.120 -0.000 0.000 0.274 103 V C -0.054 175.886 176.094 -0.258 0.000 1.028 103 V CA -0.517 61.565 62.300 -0.363 0.000 0.851 103 V CB 1.480 32.910 31.823 -0.655 0.000 1.000 103 V HN 0.602 nan 8.190 nan 0.000 0.456 104 V N 5.146 124.976 119.914 -0.141 0.000 2.370 104 V HA 0.477 4.597 4.120 -0.000 0.000 0.283 104 V C 0.084 176.180 176.094 0.005 0.000 1.023 104 V CA -0.464 61.815 62.300 -0.035 0.000 0.857 104 V CB 1.518 33.421 31.823 0.134 0.000 0.985 104 V HN 0.933 nan 8.190 nan 0.000 0.443 105 E N 0.000 120.212 120.200 0.021 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.420 56.400 0.033 0.000 0.976 105 E CB 0.000 29.728 29.700 0.046 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440