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 3lno_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXSQEAFEN KLYANLEAVI DPELGVDIVN LGLVYDVTAD ENNNAVITXT DATA SEQUENCE XTSIGCPXAG QIVSDVKKVL STNVPEVNEI EVNVVWNPPW SKERXSRXAK DATA SEQUENCE IALGIR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.517 175.510 0.011 0.000 1.280 -1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 Q N 1.423 121.265 119.800 0.070 0.000 2.123 3 Q HA 0.130 4.470 4.340 -0.000 0.000 0.199 3 Q C 1.735 177.809 176.000 0.123 0.000 0.966 3 Q CA 1.740 57.611 55.803 0.113 0.000 0.845 3 Q CB -0.153 28.631 28.738 0.077 0.000 0.907 3 Q HN 0.727 nan 8.270 nan 0.000 0.439 4 E N 0.451 120.695 120.200 0.072 0.000 2.106 4 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 4 E C 1.954 178.589 176.600 0.059 0.000 0.984 4 E CA 0.850 57.279 56.400 0.048 0.000 0.806 4 E CB -0.104 29.608 29.700 0.019 0.000 0.750 4 E HN 0.334 nan 8.360 nan 0.000 0.458 5 A N 0.971 123.839 122.820 0.080 0.000 1.933 5 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 5 A C 1.917 179.585 177.584 0.140 0.000 1.175 5 A CA 0.973 53.063 52.037 0.088 0.000 0.628 5 A CB -0.548 18.503 19.000 0.084 0.000 0.814 5 A HN 0.298 nan 8.150 nan 0.000 0.444 6 F N 0.804 120.761 119.950 0.013 0.000 2.234 6 F HA -0.000 4.527 4.527 0.000 0.000 0.296 6 F C 2.051 177.868 175.800 0.028 0.000 1.089 6 F CA 1.605 59.616 58.000 0.018 0.000 1.343 6 F CB -0.262 38.746 39.000 0.014 0.000 1.040 6 F HN 0.347 nan 8.300 nan 0.000 0.498 7 E N -0.168 120.020 120.200 -0.020 0.000 2.077 7 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 7 E C 1.877 178.435 176.600 -0.070 0.000 0.989 7 E CA 1.362 57.710 56.400 -0.087 0.000 0.800 7 E CB -0.348 29.346 29.700 -0.009 0.000 0.746 7 E HN 0.390 nan 8.360 nan 0.000 0.452 8 N N 1.201 119.881 118.700 -0.033 0.000 2.120 8 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 8 N C 1.639 177.156 175.510 0.012 0.000 1.024 8 N CA 1.423 54.470 53.050 -0.005 0.000 0.852 8 N CB 0.038 38.525 38.487 0.000 0.000 1.003 8 N HN -0.018 nan 8.380 nan 0.000 0.424 9 K N 0.139 120.515 120.400 -0.041 0.000 2.057 9 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 9 K C 1.948 178.474 176.600 -0.123 0.000 1.049 9 K CA 1.054 57.305 56.287 -0.059 0.000 0.931 9 K CB -0.157 32.324 32.500 -0.030 0.000 0.714 9 K HN 0.220 nan 8.250 nan 0.000 0.440 10 L N -0.108 120.957 121.223 -0.263 0.000 2.017 10 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 10 L C 2.525 179.348 176.870 -0.077 0.000 1.073 10 L CA 1.531 56.228 54.840 -0.239 0.000 0.745 10 L CB -0.674 41.179 42.059 -0.344 0.000 0.894 10 L HN 0.268 nan 8.230 nan 0.000 0.432 11 Y N 0.727 120.945 120.300 -0.136 0.000 2.165 11 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 11 Y C 2.525 178.389 175.900 -0.060 0.000 1.155 11 Y CA 1.487 59.539 58.100 -0.081 0.000 1.164 11 Y CB -0.239 38.187 38.460 -0.058 0.000 0.978 11 Y HN 0.125 nan 8.280 nan 0.000 0.513 12 A N 0.559 123.435 122.820 0.093 0.000 1.883 12 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 12 A C 2.088 179.632 177.584 -0.068 0.000 1.186 12 A CA 2.005 54.053 52.037 0.018 0.000 0.624 12 A CB -0.913 18.115 19.000 0.047 0.000 0.822 12 A HN 0.656 nan 8.150 nan 0.000 0.444 13 N N -0.139 118.519 118.700 -0.070 0.000 2.453 13 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 13 N C 1.387 176.831 175.510 -0.110 0.000 1.041 13 N CA 0.845 53.849 53.050 -0.077 0.000 0.900 13 N CB -0.217 38.229 38.487 -0.067 0.000 0.961 13 N HN 0.503 nan 8.380 nan 0.000 0.443 14 L N 1.054 122.175 121.223 -0.169 0.000 2.551 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.228 14 L C 1.815 178.569 176.870 -0.194 0.000 1.153 14 L CA 0.526 55.247 54.840 -0.198 0.000 0.851 14 L CB -0.182 41.709 42.059 -0.279 0.000 0.959 14 L HN 0.092 nan 8.230 nan 0.000 0.451 15 E N 0.458 120.552 120.200 -0.177 0.000 2.333 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 15 E C 1.971 178.518 176.600 -0.089 0.000 1.007 15 E CA 0.825 57.148 56.400 -0.128 0.000 0.845 15 E CB 0.069 29.713 29.700 -0.093 0.000 0.766 15 E HN 0.500 nan 8.360 nan 0.000 0.507 16 A N 0.762 123.533 122.820 -0.082 0.000 2.251 16 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 16 A C 0.849 178.394 177.584 -0.065 0.000 1.187 16 A CA 0.046 52.047 52.037 -0.061 0.000 0.823 16 A CB 0.434 19.404 19.000 -0.050 0.000 0.846 16 A HN -0.021 nan 8.150 nan 0.000 0.486 17 V N 2.886 122.749 119.914 -0.084 0.000 2.348 17 V HA 0.250 4.370 4.120 -0.000 0.000 0.270 17 V C -0.487 175.559 176.094 -0.081 0.000 1.037 17 V CA -0.463 61.788 62.300 -0.082 0.000 0.872 17 V CB 0.878 32.643 31.823 -0.096 0.000 1.002 17 V HN 0.277 nan 8.190 nan 0.000 0.464 18 I N 3.658 124.188 120.570 -0.067 0.000 2.359 18 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 18 I C 0.240 176.316 176.117 -0.068 0.000 0.987 18 I CA -0.709 60.553 61.300 -0.062 0.000 1.225 18 I CB 1.443 39.416 38.000 -0.046 0.000 1.366 18 I HN 0.553 nan 8.210 nan 0.000 0.466 19 D N 8.893 129.247 120.400 -0.078 0.000 2.346 19 D HA 0.151 4.791 4.640 -0.000 0.000 0.260 19 D C -1.743 174.519 176.300 -0.062 0.000 1.252 19 D CA -1.807 52.141 54.000 -0.086 0.000 0.895 19 D CB 1.525 42.254 40.800 -0.118 0.000 1.097 19 D HN 0.196 nan 8.370 nan 0.000 0.489 20 P HA -0.090 nan 4.420 nan 0.000 0.222 20 P C 0.704 177.984 177.300 -0.034 0.000 1.147 20 P CA 0.947 64.024 63.100 -0.039 0.000 0.790 20 P CB 0.296 31.975 31.700 -0.035 0.000 0.780 21 E N -0.748 119.427 120.200 -0.041 0.000 2.158 21 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 21 E C 1.704 178.290 176.600 -0.024 0.000 0.982 21 E CA 0.759 57.140 56.400 -0.032 0.000 0.823 21 E CB -0.246 29.432 29.700 -0.037 0.000 0.766 21 E HN 0.310 nan 8.360 nan 0.000 0.468 22 L N -0.966 120.239 121.223 -0.031 0.000 2.609 22 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 22 L C 1.285 178.149 176.870 -0.009 0.000 1.087 22 L CA 0.293 55.125 54.840 -0.015 0.000 0.874 22 L CB 0.488 42.536 42.059 -0.018 0.000 1.114 22 L HN 0.244 nan 8.230 nan 0.000 0.488 23 G N 1.223 110.011 108.800 -0.019 0.000 2.160 23 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 23 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 23 G C -0.050 174.842 174.900 -0.014 0.000 1.008 23 G CA 0.316 45.406 45.100 -0.015 0.000 0.724 23 G HN 0.144 nan 8.290 nan 0.000 0.514 24 V N 0.758 120.661 119.914 -0.018 0.000 2.680 24 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 24 V C 0.338 176.413 176.094 -0.033 0.000 1.052 24 V CA -0.414 61.878 62.300 -0.013 0.000 0.908 24 V CB 2.000 33.829 31.823 0.010 0.000 1.001 24 V HN 0.554 nan 8.190 nan 0.000 0.431 25 D N 2.628 123.008 120.400 -0.034 0.000 2.357 25 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 25 D C 1.262 177.521 176.300 -0.069 0.000 1.153 25 D CA -0.242 53.723 54.000 -0.059 0.000 0.918 25 D CB 0.781 41.541 40.800 -0.067 0.000 1.181 25 D HN 0.567 nan 8.370 nan 0.000 0.435 26 I N -1.208 119.301 120.570 -0.102 0.000 2.676 26 I HA -0.132 4.038 4.170 -0.000 0.000 0.259 26 I C 1.327 177.384 176.117 -0.100 0.000 1.194 26 I CA 0.214 61.445 61.300 -0.116 0.000 1.473 26 I CB -0.252 37.659 38.000 -0.148 0.000 1.096 26 I HN 0.258 nan 8.210 nan 0.000 0.443 27 V N 2.691 122.517 119.914 -0.147 0.000 2.237 27 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 27 V C 2.212 178.304 176.094 -0.003 0.000 1.046 27 V CA 2.721 64.919 62.300 -0.169 0.000 1.007 27 V CB -1.131 30.490 31.823 -0.337 0.000 0.638 27 V HN 0.477 nan 8.190 nan 0.000 0.445 28 N N -0.195 118.507 118.700 0.003 0.000 2.289 28 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 28 N C 1.623 177.196 175.510 0.105 0.000 1.016 28 N CA 0.801 53.884 53.050 0.055 0.000 0.872 28 N CB -0.194 38.313 38.487 0.034 0.000 0.973 28 N HN 0.370 nan 8.380 nan 0.000 0.433 29 L N -0.620 120.664 121.223 0.101 0.000 2.376 29 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 29 L C 1.119 178.224 176.870 0.392 0.000 1.133 29 L CA 0.394 55.357 54.840 0.206 0.000 0.816 29 L CB -0.314 41.776 42.059 0.052 0.000 0.933 29 L HN 0.327 nan 8.230 nan 0.000 0.449 30 G N -0.336 108.631 108.800 0.279 0.000 2.147 30 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 30 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 30 G C 0.692 175.847 174.900 0.424 0.000 1.005 30 G CA 0.280 45.602 45.100 0.370 0.000 0.713 30 G HN 0.331 nan 8.290 nan 0.000 0.515 31 L N -0.651 120.663 121.223 0.151 0.000 2.395 31 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 31 L C 1.110 177.896 176.870 -0.142 0.000 1.130 31 L CA 0.378 55.170 54.840 -0.081 0.000 0.826 31 L CB 0.104 42.004 42.059 -0.266 0.000 0.941 31 L HN 0.179 nan 8.230 nan 0.000 0.451 32 V N 0.008 119.948 119.914 0.044 0.000 2.348 32 V HA 0.066 4.186 4.120 -0.000 0.000 0.270 32 V C 0.575 176.852 176.094 0.305 0.000 1.037 32 V CA -0.328 62.016 62.300 0.072 0.000 0.872 32 V CB 0.695 32.561 31.823 0.071 0.000 1.002 32 V HN 0.131 nan 8.190 nan 0.000 0.464 33 Y N 1.356 121.695 120.300 0.065 0.000 2.436 33 Y HA 0.288 4.838 4.550 -0.000 0.000 0.288 33 Y C 0.959 176.885 175.900 0.044 0.000 1.112 33 Y CA -0.077 58.057 58.100 0.056 0.000 1.220 33 Y CB 0.304 38.778 38.460 0.023 0.000 1.073 33 Y HN 0.620 nan 8.280 nan 0.000 0.552 34 D N -1.508 119.012 120.400 0.200 0.000 2.803 34 D HA 0.442 5.082 4.640 -0.000 0.000 0.218 34 D C -1.684 174.670 176.300 0.089 0.000 1.245 34 D CA -0.219 53.848 54.000 0.110 0.000 0.821 34 D CB 2.263 43.113 40.800 0.084 0.000 1.626 34 D HN -0.293 nan 8.370 nan 0.000 0.487 35 V N 2.425 122.378 119.914 0.066 0.000 2.525 35 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 35 V C -0.104 176.006 176.094 0.026 0.000 1.034 35 V CA -0.549 61.782 62.300 0.052 0.000 0.863 35 V CB 1.674 33.544 31.823 0.080 0.000 0.999 35 V HN 0.752 nan 8.190 nan 0.000 0.423 36 T N 1.741 116.313 114.554 0.030 0.000 2.900 36 T HA 0.939 5.289 4.350 -0.000 0.000 0.295 36 T C -0.596 174.142 174.700 0.063 0.000 1.044 36 T CA -0.534 61.589 62.100 0.039 0.000 0.995 36 T CB 2.266 71.155 68.868 0.034 0.000 1.072 36 T HN 1.194 nan 8.240 nan 0.000 0.473 37 A N 2.229 125.107 122.820 0.098 0.000 2.486 37 A HA 0.775 5.095 4.320 -0.000 0.000 0.300 37 A C -0.761 176.897 177.584 0.123 0.000 1.048 37 A CA -0.880 51.255 52.037 0.164 0.000 0.696 37 A CB 1.479 20.689 19.000 0.349 0.000 1.278 37 A HN 1.036 nan 8.150 nan 0.000 0.405 38 D N 0.186 120.643 120.400 0.095 0.000 2.549 38 D HA 0.276 4.916 4.640 -0.000 0.000 0.270 38 D C 0.613 176.927 176.300 0.023 0.000 1.181 38 D CA -0.396 53.634 54.000 0.050 0.000 1.070 38 D CB 0.229 41.050 40.800 0.034 0.000 1.154 38 D HN 0.501 nan 8.370 nan 0.000 0.602 39 E N -1.114 119.087 120.200 0.003 0.000 2.219 39 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 39 E C 0.588 177.160 176.600 -0.046 0.000 0.998 39 E CA 0.926 57.313 56.400 -0.021 0.000 0.818 39 E CB -0.071 29.620 29.700 -0.015 0.000 0.741 39 E HN 0.329 nan 8.360 nan 0.000 0.477 40 N N 0.523 119.204 118.700 -0.032 0.000 2.251 40 N HA 0.016 4.756 4.740 -0.000 0.000 0.217 40 N C -0.375 175.101 175.510 -0.057 0.000 1.124 40 N CA 0.066 53.089 53.050 -0.045 0.000 0.843 40 N CB 0.712 39.186 38.487 -0.021 0.000 1.024 40 N HN 0.046 nan 8.380 nan 0.000 0.501 41 N N 0.759 119.416 118.700 -0.072 0.000 2.782 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 41 N C -0.941 174.637 175.510 0.115 0.000 1.101 41 N CA 0.550 53.562 53.050 -0.064 0.000 0.764 41 N CB -1.567 36.743 38.487 -0.296 0.000 1.122 41 N HN 0.359 nan 8.380 nan 0.000 0.561 42 N N 0.643 119.393 118.700 0.083 0.000 2.520 42 N HA 0.441 5.181 4.740 -0.000 0.000 0.273 42 N C 0.211 175.791 175.510 0.117 0.000 1.155 42 N CA 0.420 53.523 53.050 0.089 0.000 0.967 42 N CB 1.127 39.644 38.487 0.050 0.000 1.092 42 N HN 0.326 nan 8.380 nan 0.000 0.457 43 A N 1.657 124.538 122.820 0.101 0.000 2.350 43 A HA 0.629 4.949 4.320 -0.000 0.000 0.324 43 A C -0.572 177.037 177.584 0.042 0.000 1.118 43 A CA -0.647 51.440 52.037 0.083 0.000 0.783 43 A CB 1.137 20.175 19.000 0.064 0.000 1.236 43 A HN 0.372 nan 8.150 nan 0.000 0.457 44 V N 3.773 123.706 119.914 0.033 0.000 2.444 44 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 44 V C -0.760 175.340 176.094 0.009 0.000 1.022 44 V CA -0.453 61.857 62.300 0.017 0.000 0.850 44 V CB 1.326 33.160 31.823 0.019 0.000 0.992 44 V HN 0.691 nan 8.190 nan 0.000 0.426 45 I N 4.149 124.715 120.570 -0.007 0.000 2.330 45 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 45 I C 0.563 176.660 176.117 -0.032 0.000 1.001 45 I CA 0.128 61.419 61.300 -0.014 0.000 1.193 45 I CB 1.393 39.371 38.000 -0.036 0.000 1.345 45 I HN 0.542 nan 8.210 nan 0.000 0.461 51 S N 0.263 116.029 115.700 0.110 0.000 2.565 51 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 51 S C 0.542 175.212 174.600 0.116 0.000 1.153 51 S CA -0.799 57.494 58.200 0.156 0.000 0.835 51 S CB 0.820 64.067 63.200 0.077 0.000 1.122 51 S HN 0.004 nan 8.310 nan 0.000 0.462 52 I N 1.428 121.912 120.570 -0.143 0.000 2.194 52 I HA -0.109 4.061 4.170 -0.000 0.000 0.246 52 I C 2.445 178.381 176.117 -0.301 0.000 1.093 52 I CA 2.328 63.247 61.300 -0.636 0.000 1.355 52 I CB -1.926 35.701 38.000 -0.621 0.000 1.046 52 I HN 0.979 nan 8.210 nan 0.000 0.413 53 G N -0.079 108.638 108.800 -0.140 0.000 2.679 53 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.212 53 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.212 53 G C 0.880 175.764 174.900 -0.026 0.000 1.137 53 G CA -0.071 44.981 45.100 -0.080 0.000 0.787 53 G HN 0.450 nan 8.290 nan 0.000 0.534 54 C N 2.661 121.968 119.300 0.012 0.000 2.409 54 C HA 0.245 4.705 4.460 -0.000 0.000 0.398 54 C C -0.906 174.095 174.990 0.019 0.000 1.507 54 C CA -1.706 57.325 59.018 0.022 0.000 1.460 54 C CB -0.060 27.706 27.740 0.043 0.000 2.472 54 C HN 0.328 nan 8.230 nan 0.000 0.614 58 G N 0.145 108.943 108.800 -0.004 0.000 2.440 58 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 58 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 58 G C 1.443 176.331 174.900 -0.020 0.000 1.154 58 G CA 1.652 46.747 45.100 -0.009 0.000 0.767 58 G HN 0.639 nan 8.290 nan 0.000 0.552 59 Q N -0.308 119.478 119.800 -0.023 0.000 2.119 59 Q HA 0.030 4.370 4.340 -0.000 0.000 0.201 59 Q C 2.516 178.492 176.000 -0.040 0.000 0.972 59 Q CA 0.809 56.595 55.803 -0.029 0.000 0.847 59 Q CB -0.162 28.559 28.738 -0.028 0.000 0.903 59 Q HN 0.566 nan 8.270 nan 0.000 0.433 60 I N -0.253 120.287 120.570 -0.050 0.000 2.286 60 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 60 I C 2.145 178.220 176.117 -0.069 0.000 1.104 60 I CA 0.579 61.838 61.300 -0.068 0.000 1.397 60 I CB -0.084 37.862 38.000 -0.090 0.000 1.072 60 I HN 0.088 nan 8.210 nan 0.000 0.417 61 V N -0.098 119.778 119.914 -0.063 0.000 2.343 61 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 61 V C 2.600 178.666 176.094 -0.046 0.000 1.051 61 V CA 2.233 64.497 62.300 -0.060 0.000 1.036 61 V CB -0.597 31.195 31.823 -0.052 0.000 0.654 61 V HN 0.445 nan 8.190 nan 0.000 0.451 62 S N -0.387 115.291 115.700 -0.037 0.000 2.370 62 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 62 S C 1.723 176.303 174.600 -0.033 0.000 1.033 62 S CA 2.178 60.360 58.200 -0.030 0.000 1.011 62 S CB -0.431 62.755 63.200 -0.024 0.000 0.852 62 S HN 0.688 nan 8.310 nan 0.000 0.457 63 D N 0.024 120.399 120.400 -0.041 0.000 2.117 63 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 63 D C 1.985 178.255 176.300 -0.049 0.000 0.982 63 D CA 1.031 55.005 54.000 -0.044 0.000 0.828 63 D CB -0.185 40.584 40.800 -0.051 0.000 0.967 63 D HN 0.241 nan 8.370 nan 0.000 0.464 64 V N 0.661 120.540 119.914 -0.059 0.000 2.282 64 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 64 V C 2.163 178.228 176.094 -0.048 0.000 1.057 64 V CA 1.790 64.051 62.300 -0.063 0.000 1.032 64 V CB -0.356 31.423 31.823 -0.073 0.000 0.645 64 V HN 0.209 nan 8.190 nan 0.000 0.447 65 K N -0.409 119.968 120.400 -0.038 0.000 2.097 65 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 65 K C 2.356 178.945 176.600 -0.020 0.000 1.049 65 K CA 1.053 57.325 56.287 -0.025 0.000 0.933 65 K CB -0.200 32.289 32.500 -0.019 0.000 0.717 65 K HN 0.229 nan 8.250 nan 0.000 0.442 66 K N 1.003 121.390 120.400 -0.023 0.000 2.025 66 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 66 K C 2.053 178.641 176.600 -0.020 0.000 1.049 66 K CA 1.041 57.317 56.287 -0.019 0.000 0.933 66 K CB -0.157 32.331 32.500 -0.021 0.000 0.714 66 K HN -0.040 nan 8.250 nan 0.000 0.438 67 V N 1.873 121.770 119.914 -0.029 0.000 2.295 67 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 67 V C 2.473 178.550 176.094 -0.028 0.000 1.049 67 V CA 1.502 63.783 62.300 -0.032 0.000 1.024 67 V CB -0.284 31.511 31.823 -0.047 0.000 0.648 67 V HN 0.260 nan 8.190 nan 0.000 0.447 68 L N 0.436 121.641 121.223 -0.031 0.000 2.072 68 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 68 L C 2.714 179.584 176.870 0.000 0.000 1.079 68 L CA 1.804 56.628 54.840 -0.027 0.000 0.752 68 L CB -0.731 41.305 42.059 -0.038 0.000 0.906 68 L HN 0.543 nan 8.230 nan 0.000 0.436 69 S N -1.759 113.944 115.700 0.004 0.000 2.402 69 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 69 S C 1.878 176.488 174.600 0.016 0.000 1.021 69 S CA 1.490 59.700 58.200 0.018 0.000 0.974 69 S CB -0.578 62.630 63.200 0.012 0.000 0.800 69 S HN 0.330 nan 8.310 nan 0.000 0.484 70 T N 2.601 117.159 114.554 0.005 0.000 2.809 70 T HA 0.096 4.446 4.350 -0.000 0.000 0.260 70 T C 1.567 176.272 174.700 0.008 0.000 1.039 70 T CA 1.243 63.346 62.100 0.005 0.000 1.141 70 T CB -0.353 68.513 68.868 -0.002 0.000 0.869 70 T HN 0.426 nan 8.240 nan 0.000 0.437 71 N N 0.762 119.464 118.700 0.004 0.000 2.415 71 N HA 0.063 4.803 4.740 -0.000 0.000 0.176 71 N C 0.136 175.658 175.510 0.020 0.000 1.042 71 N CA 0.340 53.393 53.050 0.005 0.000 0.902 71 N CB 0.469 38.951 38.487 -0.008 0.000 0.986 71 N HN 0.198 nan 8.380 nan 0.000 0.447 72 V N 2.680 122.612 119.914 0.030 0.000 2.320 72 V HA 0.228 4.348 4.120 -0.000 0.000 0.257 72 V C -1.892 174.261 176.094 0.099 0.000 0.996 72 V CA -0.946 61.398 62.300 0.072 0.000 0.928 72 V CB 1.666 33.524 31.823 0.058 0.000 1.169 72 V HN -0.010 nan 8.190 nan 0.000 0.475 73 P HA -0.068 nan 4.420 nan 0.000 0.242 73 P C 1.153 178.493 177.300 0.067 0.000 1.197 73 P CA 0.702 63.837 63.100 0.059 0.000 0.765 73 P CB 0.431 32.153 31.700 0.036 0.000 0.936 74 E N -0.164 120.090 120.200 0.090 0.000 2.482 74 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 74 E C 0.618 177.266 176.600 0.080 0.000 1.047 74 E CA 0.006 56.435 56.400 0.049 0.000 0.869 74 E CB -0.706 28.996 29.700 0.004 0.000 0.836 74 E HN 0.059 nan 8.360 nan 0.000 0.520 75 V N 1.920 121.967 119.914 0.221 0.000 2.843 75 V HA -0.005 4.115 4.120 -0.000 0.000 0.305 75 V C 0.811 176.978 176.094 0.123 0.000 1.065 75 V CA -0.109 62.364 62.300 0.288 0.000 1.116 75 V CB 1.130 33.121 31.823 0.280 0.000 0.968 75 V HN 0.218 nan 8.190 nan 0.000 0.487 76 N N 3.061 121.823 118.700 0.102 0.000 1.785 76 N HA 0.189 4.929 4.740 -0.000 0.000 0.230 76 N C 0.166 175.707 175.510 0.051 0.000 1.188 76 N CA -0.067 53.015 53.050 0.052 0.000 0.977 76 N CB 0.160 38.664 38.487 0.029 0.000 1.309 76 N HN 0.780 nan 8.380 nan 0.000 0.396 77 E N 0.320 120.545 120.200 0.042 0.000 2.383 77 E HA 0.229 4.579 4.350 -0.000 0.000 0.264 77 E C -0.513 176.112 176.600 0.041 0.000 1.050 77 E CA 0.197 56.617 56.400 0.034 0.000 0.896 77 E CB 1.003 30.718 29.700 0.025 0.000 0.982 77 E HN 0.363 nan 8.360 nan 0.000 0.424 78 I N 2.257 122.843 120.570 0.027 0.000 2.447 78 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 78 I C -0.179 175.942 176.117 0.006 0.000 1.023 78 I CA -0.377 60.934 61.300 0.019 0.000 1.083 78 I CB 1.679 39.685 38.000 0.010 0.000 1.245 78 I HN 0.429 nan 8.210 nan 0.000 0.434 79 E N 6.293 126.496 120.200 0.004 0.000 2.171 79 E HA 0.593 4.943 4.350 -0.000 0.000 0.271 79 E C -1.661 174.929 176.600 -0.017 0.000 0.916 79 E CA -0.649 55.748 56.400 -0.004 0.000 0.774 79 E CB 2.140 31.842 29.700 0.002 0.000 1.128 79 E HN 0.362 nan 8.360 nan 0.000 0.403 80 V N 5.196 125.093 119.914 -0.029 0.000 2.378 80 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 80 V C -0.192 175.866 176.094 -0.060 0.000 1.016 80 V CA -0.824 61.447 62.300 -0.050 0.000 0.840 80 V CB 1.362 33.149 31.823 -0.060 0.000 0.994 80 V HN 0.694 nan 8.190 nan 0.000 0.431 81 N N 4.208 122.864 118.700 -0.074 0.000 2.546 81 N HA 0.378 5.118 4.740 -0.000 0.000 0.238 81 N C -0.888 174.526 175.510 -0.160 0.000 0.984 81 N CA -0.445 52.554 53.050 -0.084 0.000 0.935 81 N CB 1.514 39.969 38.487 -0.053 0.000 1.122 81 N HN 0.454 nan 8.380 nan 0.000 0.510 82 V N 4.275 124.068 119.914 -0.201 0.000 2.470 82 V HA 0.158 4.278 4.120 -0.000 0.000 0.276 82 V C 0.644 176.427 176.094 -0.518 0.000 1.040 82 V CA -0.321 61.747 62.300 -0.387 0.000 1.008 82 V CB 0.631 32.242 31.823 -0.352 0.000 0.990 82 V HN 0.437 nan 8.190 nan 0.000 0.477 83 V N 2.074 121.589 119.914 -0.665 0.000 3.046 83 V HA 0.650 4.770 4.120 -0.000 0.000 0.316 83 V C -0.506 175.098 176.094 -0.816 0.000 1.104 83 V CA -0.792 61.182 62.300 -0.543 0.000 1.006 83 V CB 2.212 33.935 31.823 -0.166 0.000 1.058 83 V HN 0.829 nan 8.190 nan 0.000 0.440 84 W N -0.256 121.087 121.300 0.071 0.000 2.534 84 W HA 0.492 5.152 4.660 -0.000 0.000 0.339 84 W C 0.525 177.124 176.519 0.132 0.000 0.961 84 W CA -0.150 57.247 57.345 0.087 0.000 1.545 84 W CB 0.704 30.198 29.460 0.056 0.000 1.104 84 W HN 0.588 nan 8.180 nan 0.000 0.538 85 N N 1.565 120.432 118.700 0.278 0.000 2.430 85 N HA 0.268 5.008 4.740 -0.000 0.000 0.290 85 N C -2.649 172.985 175.510 0.208 0.000 1.063 85 N CA -1.409 51.775 53.050 0.224 0.000 0.883 85 N CB 2.216 40.804 38.487 0.169 0.000 1.465 85 N HN -0.284 nan 8.380 nan 0.000 0.493 86 P HA 0.379 nan 4.420 nan 0.000 0.274 86 P C -2.782 174.673 177.300 0.258 0.000 1.231 86 P CA -0.959 62.217 63.100 0.126 0.000 0.790 86 P CB 0.015 31.703 31.700 -0.019 0.000 0.951 87 P HA 0.097 nan 4.420 nan 0.000 0.275 87 P C -0.447 177.060 177.300 0.345 0.000 1.228 87 P CA -0.302 62.980 63.100 0.303 0.000 0.786 87 P CB 0.386 32.213 31.700 0.212 0.000 0.927 88 W N 3.173 124.614 121.300 0.236 0.000 2.112 88 W HA 0.360 5.020 4.660 0.000 0.000 0.349 88 W C 0.014 176.613 176.519 0.132 0.000 1.289 88 W CA 1.150 58.615 57.345 0.199 0.000 1.256 88 W CB 0.549 30.098 29.460 0.150 0.000 1.148 88 W HN 0.529 nan 8.180 nan 0.000 0.590 89 S N 2.643 117.801 115.700 -0.904 0.000 2.615 89 S HA 0.260 4.730 4.470 -0.000 0.000 0.269 89 S C 0.270 173.868 174.600 -1.670 0.000 1.161 89 S CA -0.488 57.123 58.200 -0.983 0.000 0.817 89 S CB 1.556 64.512 63.200 -0.407 0.000 1.131 89 S HN 0.682 nan 8.310 nan 0.000 0.467 90 K N 0.465 120.236 120.400 -1.050 0.000 2.280 90 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 90 K C 1.070 177.446 176.600 -0.372 0.000 1.047 90 K CA 1.619 57.530 56.287 -0.625 0.000 0.942 90 K CB -0.432 31.947 32.500 -0.202 0.000 0.739 90 K HN 0.714 nan 8.250 nan 0.000 0.457 91 E N 0.881 120.870 120.200 -0.352 0.000 2.265 91 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 91 E C 0.605 177.101 176.600 -0.174 0.000 0.996 91 E CA 0.574 56.851 56.400 -0.206 0.000 0.832 91 E CB 0.058 29.656 29.700 -0.170 0.000 0.756 91 E HN 0.331 nan 8.360 nan 0.000 0.491 98 K N 0.592 121.020 120.400 0.048 0.000 2.032 98 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 98 K C 1.709 178.326 176.600 0.029 0.000 1.048 98 K CA 1.920 58.229 56.287 0.036 0.000 0.927 98 K CB -0.299 32.215 32.500 0.024 0.000 0.712 98 K HN 0.589 nan 8.250 nan 0.000 0.441 99 I N 0.813 121.398 120.570 0.025 0.000 2.142 99 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 99 I C 2.454 178.584 176.117 0.021 0.000 1.078 99 I CA 1.305 62.617 61.300 0.020 0.000 1.343 99 I CB -0.330 37.680 38.000 0.017 0.000 1.046 99 I HN 0.189 nan 8.210 nan 0.000 0.405 100 A N 0.319 123.153 122.820 0.024 0.000 1.969 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 100 A C 2.224 179.823 177.584 0.026 0.000 1.169 100 A CA 1.199 53.249 52.037 0.022 0.000 0.635 100 A CB -0.639 18.374 19.000 0.022 0.000 0.810 100 A HN 0.415 nan 8.150 nan 0.000 0.445 101 L N -1.071 120.172 121.223 0.034 0.000 2.313 101 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 101 L C 2.533 179.422 176.870 0.032 0.000 1.119 101 L CA 0.653 55.516 54.840 0.038 0.000 0.809 101 L CB -0.273 41.820 42.059 0.056 0.000 0.933 101 L HN 0.479 nan 8.230 nan 0.000 0.449 102 G N -0.492 108.324 108.800 0.026 0.000 2.572 102 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 102 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 102 G C 1.341 176.251 174.900 0.017 0.000 1.133 102 G CA 0.202 45.314 45.100 0.021 0.000 0.791 102 G HN 0.125 nan 8.290 nan 0.000 0.538 103 I N 0.134 120.714 120.570 0.017 0.000 2.947 103 I HA 0.260 4.430 4.170 -0.000 0.000 0.263 103 I C 1.687 177.813 176.117 0.014 0.000 1.130 103 I CA -0.029 61.279 61.300 0.014 0.000 1.448 103 I CB -0.626 37.382 38.000 0.012 0.000 1.222 103 I HN 0.036 nan 8.210 nan 0.000 0.453 104 R N 0.000 120.509 120.500 0.016 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.109 56.100 0.014 0.000 0.921 104 R CB 0.000 30.308 30.300 0.014 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535