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 2j56_1_A 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 0.000 176.250 176.300 -0.083 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 2 K N -0.301 120.018 120.400 -0.135 0.000 2.373 2 K HA 0.669 4.989 4.320 0.000 0.000 0.202 2 K C -0.344 176.070 176.600 -0.310 0.000 1.025 2 K CA 0.114 56.299 56.287 -0.170 0.000 1.115 2 K CB 1.641 34.053 32.500 -0.146 0.000 0.858 2 K HN 0.471 nan 8.250 nan 0.000 0.525 3 A N 0.508 123.115 122.820 -0.354 0.000 2.606 3 A HA 0.623 4.943 4.320 0.000 0.000 0.293 3 A C -1.098 176.270 177.584 -0.359 0.000 1.082 3 A CA -0.496 51.239 52.037 -0.503 0.000 0.685 3 A CB 1.932 20.421 19.000 -0.852 0.000 1.284 3 A HN -0.049 nan 8.150 nan 0.000 0.408 4 T N 0.900 115.241 114.554 -0.356 0.000 2.876 4 T HA 0.576 4.926 4.350 0.000 0.000 0.289 4 T C -0.811 173.738 174.700 -0.252 0.000 1.014 4 T CA -0.156 61.799 62.100 -0.241 0.000 0.986 4 T CB 0.782 69.547 68.868 -0.172 0.000 1.021 4 T HN 0.437 nan 8.240 nan 0.000 0.458 5 I N 5.219 125.678 120.570 -0.185 0.000 2.310 5 I HA 0.240 4.410 4.170 0.000 0.000 0.287 5 I C -1.425 174.614 176.117 -0.131 0.000 1.073 5 I CA -1.983 59.213 61.300 -0.173 0.000 1.216 5 I CB 1.390 39.333 38.000 -0.095 0.000 1.415 5 I HN 0.503 nan 8.210 nan 0.000 0.480 6 P HA -0.177 nan 4.420 nan 0.000 0.214 6 P C 0.420 177.674 177.300 -0.077 0.000 1.172 6 P CA 1.175 64.206 63.100 -0.115 0.000 0.925 6 P CB 0.230 31.859 31.700 -0.118 0.000 0.793 7 S N -1.884 113.802 115.700 -0.023 0.000 2.519 7 S HA 0.246 4.716 4.470 0.000 0.000 0.309 7 S C 0.759 175.474 174.600 0.191 0.000 1.100 7 S CA -0.588 57.664 58.200 0.086 0.000 1.059 7 S CB 1.285 64.602 63.200 0.194 0.000 1.008 7 S HN -0.095 nan 8.310 nan 0.000 0.478 8 E N 3.264 123.557 120.200 0.154 0.000 2.106 8 E HA -0.034 4.316 4.350 0.000 0.000 0.192 8 E C 0.586 177.316 176.600 0.217 0.000 0.984 8 E CA 1.128 57.632 56.400 0.173 0.000 0.806 8 E CB 0.113 29.861 29.700 0.080 0.000 0.750 8 E HN 0.654 nan 8.360 nan 0.000 0.458 9 S N -0.368 115.450 115.700 0.195 0.000 2.578 9 S HA 0.614 5.084 4.470 0.000 0.000 0.301 9 S C -2.702 172.050 174.600 0.254 0.000 1.091 9 S CA -1.891 56.403 58.200 0.158 0.000 1.032 9 S CB 1.689 64.941 63.200 0.086 0.000 1.064 9 S HN -0.167 nan 8.310 nan 0.000 0.508 10 P HA 0.251 nan 4.420 nan 0.000 0.266 10 P C -0.780 176.611 177.300 0.150 0.000 1.193 10 P CA -0.034 63.124 63.100 0.097 0.000 0.770 10 P CB -0.016 31.677 31.700 -0.011 0.000 0.836 11 F N -0.520 119.495 119.950 0.110 0.000 2.611 11 F HA 0.811 5.338 4.527 -0.000 0.000 0.324 11 F C -0.278 175.564 175.800 0.069 0.000 1.061 11 F CA -2.121 55.923 58.000 0.074 0.000 0.954 11 F CB 0.527 39.564 39.000 0.062 0.000 1.301 11 F HN 0.274 nan 8.300 nan 0.000 0.482 12 A N 0.867 123.837 122.820 0.250 0.000 2.540 12 A HA 0.459 4.779 4.320 0.000 0.000 0.239 12 A C 1.209 178.902 177.584 0.181 0.000 1.061 12 A CA 0.173 52.299 52.037 0.149 0.000 0.758 12 A CB -0.250 18.831 19.000 0.135 0.000 0.991 12 A HN 1.441 nan 8.150 nan 0.000 0.502 13 A N 2.792 125.656 122.820 0.074 0.000 2.015 13 A HA 0.202 4.522 4.320 0.000 0.000 0.219 13 A C 2.193 179.851 177.584 0.122 0.000 1.163 13 A CA 1.754 53.838 52.037 0.078 0.000 0.646 13 A CB -0.711 18.309 19.000 0.034 0.000 0.806 13 A HN 1.790 nan 8.150 nan 0.000 0.448 14 A N -0.652 122.230 122.820 0.104 0.000 2.234 14 A HA -0.106 4.214 4.320 0.000 0.000 0.216 14 A C 1.614 179.257 177.584 0.099 0.000 1.167 14 A CA 1.437 53.525 52.037 0.086 0.000 0.698 14 A CB -0.358 18.682 19.000 0.066 0.000 0.779 14 A HN 0.610 nan 8.150 nan 0.000 0.475 15 E N -0.498 119.794 120.200 0.153 0.000 2.451 15 E HA 0.242 4.592 4.350 0.000 0.000 0.194 15 E C -0.965 175.726 176.600 0.151 0.000 1.027 15 E CA -0.228 56.255 56.400 0.139 0.000 0.914 15 E CB 0.416 30.227 29.700 0.184 0.000 1.054 15 E HN 0.304 nan 8.360 nan 0.000 0.461 16 V N 1.429 121.447 119.914 0.173 0.000 2.483 16 V HA 0.457 4.577 4.120 0.000 0.000 0.295 16 V C 0.282 176.425 176.094 0.083 0.000 1.035 16 V CA -0.867 61.534 62.300 0.167 0.000 0.896 16 V CB 1.413 33.360 31.823 0.208 0.000 0.986 16 V HN 0.183 nan 8.190 nan 0.000 0.447 17 A N 3.022 125.874 122.820 0.054 0.000 2.388 17 A HA 0.381 4.701 4.320 0.000 0.000 0.257 17 A C 0.095 177.695 177.584 0.026 0.000 1.095 17 A CA -0.354 51.700 52.037 0.028 0.000 0.791 17 A CB -0.021 18.985 19.000 0.009 0.000 1.029 17 A HN 0.837 nan 8.150 nan 0.000 0.489 18 D N 0.836 121.248 120.400 0.019 0.000 2.506 18 D HA 0.344 4.984 4.640 0.000 0.000 0.234 18 D C 1.553 177.858 176.300 0.009 0.000 1.143 18 D CA 1.982 55.991 54.000 0.015 0.000 0.871 18 D CB 0.445 41.252 40.800 0.012 0.000 1.190 18 D HN 1.068 nan 8.370 nan 0.000 0.459 19 G N 1.335 110.138 108.800 0.007 0.000 2.205 19 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 19 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 19 G C 0.611 175.510 174.900 -0.002 0.000 0.977 19 G CA 0.693 45.794 45.100 0.001 0.000 0.652 19 G HN 0.871 nan 8.290 nan 0.000 0.539 20 A N -0.369 122.452 122.820 0.002 0.000 2.507 20 A HA 0.506 4.826 4.320 0.000 0.000 0.235 20 A C 0.806 178.378 177.584 -0.019 0.000 1.070 20 A CA 0.424 52.459 52.037 -0.002 0.000 0.768 20 A CB 0.170 19.179 19.000 0.014 0.000 1.011 20 A HN 0.893 nan 8.150 nan 0.000 0.502 21 I N 1.875 122.424 120.570 -0.036 0.000 2.436 21 I HA 0.221 4.391 4.170 0.000 0.000 0.289 21 I C -0.484 175.561 176.117 -0.119 0.000 1.083 21 I CA 0.064 61.322 61.300 -0.070 0.000 1.372 21 I CB 0.408 38.361 38.000 -0.079 0.000 1.408 21 I HN 0.206 nan 8.210 nan 0.000 0.516 22 V N 7.467 127.312 119.914 -0.115 0.000 2.540 22 V HA 0.342 4.462 4.120 0.000 0.000 0.302 22 V C -0.084 175.909 176.094 -0.168 0.000 1.035 22 V CA -0.709 61.510 62.300 -0.136 0.000 0.873 22 V CB 2.298 34.092 31.823 -0.049 0.000 0.992 22 V HN 0.375 nan 8.190 nan 0.000 0.428 23 V N 4.245 123.988 119.914 -0.285 0.000 2.328 23 V HA 0.366 4.486 4.120 0.000 0.000 0.278 23 V C -0.031 176.087 176.094 0.040 0.000 1.021 23 V CA -0.703 61.502 62.300 -0.158 0.000 0.838 23 V CB 1.262 32.902 31.823 -0.306 0.000 0.999 23 V HN 0.816 nan 8.190 nan 0.000 0.447 24 D N 4.753 125.203 120.400 0.084 0.000 2.304 24 D HA 0.460 5.100 4.640 0.000 0.000 0.247 24 D C -0.341 176.059 176.300 0.167 0.000 1.089 24 D CA 0.074 54.143 54.000 0.114 0.000 0.910 24 D CB 2.394 43.237 40.800 0.072 0.000 1.199 24 D HN 0.343 nan 8.370 nan 0.000 0.426 25 I N 1.016 121.666 120.570 0.134 0.000 2.418 25 I HA 0.544 4.714 4.170 0.000 0.000 0.287 25 I C -0.230 175.874 176.117 -0.022 0.000 1.008 25 I CA -0.492 60.821 61.300 0.023 0.000 1.104 25 I CB 1.767 39.741 38.000 -0.044 0.000 1.264 25 I HN 0.297 nan 8.210 nan 0.000 0.438 26 A N 4.565 127.351 122.820 -0.057 0.000 2.589 26 A HA 0.634 4.954 4.320 0.000 0.000 0.296 26 A C -0.231 177.339 177.584 -0.023 0.000 1.062 26 A CA -0.771 51.261 52.037 -0.008 0.000 0.686 26 A CB 1.214 20.229 19.000 0.024 0.000 1.282 26 A HN 0.721 nan 8.150 nan 0.000 0.404 27 K N 1.881 122.290 120.400 0.016 0.000 3.077 27 K HA -0.164 4.156 4.320 0.000 0.000 0.264 27 K C 0.133 176.738 176.600 0.007 0.000 1.008 27 K CA 0.799 57.096 56.287 0.018 0.000 0.740 27 K CB -1.341 31.166 32.500 0.013 0.000 1.273 27 K HN 1.137 nan 8.250 nan 0.000 0.477 28 M N -2.541 117.059 119.600 0.001 0.000 2.461 28 M HA -0.231 4.249 4.480 0.000 0.000 0.203 28 M C -0.518 175.729 176.300 -0.088 0.000 0.428 28 M CA 1.723 57.026 55.300 0.006 0.000 0.509 28 M CB -2.088 30.609 32.600 0.162 0.000 1.851 28 M HN 0.338 nan 8.290 nan 0.000 0.834 29 K N -0.733 119.549 120.400 -0.196 0.000 2.502 29 K HA 0.602 4.922 4.320 0.000 0.000 0.257 29 K C -0.960 175.508 176.600 -0.219 0.000 0.938 29 K CA -0.703 55.476 56.287 -0.179 0.000 0.819 29 K CB 1.798 34.283 32.500 -0.025 0.000 1.333 29 K HN -0.076 nan 8.250 nan 0.000 0.434 30 Y N 1.921 122.240 120.300 0.031 0.000 2.436 30 Y HA 0.020 4.570 4.550 -0.000 0.000 0.336 30 Y C 1.313 177.267 175.900 0.090 0.000 1.049 30 Y CA 0.021 58.191 58.100 0.117 0.000 1.294 30 Y CB 0.520 39.115 38.460 0.225 0.000 1.179 30 Y HN 0.644 nan 8.280 nan 0.000 0.520 31 E N 1.362 121.693 120.200 0.218 0.000 2.347 31 E HA -0.041 4.309 4.350 0.000 0.000 0.196 31 E C -0.096 176.576 176.600 0.120 0.000 1.008 31 E CA 0.829 57.305 56.400 0.127 0.000 0.852 31 E CB 0.229 29.982 29.700 0.088 0.000 0.783 31 E HN 0.535 nan 8.360 nan 0.000 0.505 32 T N 2.305 116.951 114.554 0.153 0.000 3.331 32 T HA 0.134 4.484 4.350 0.000 0.000 0.381 32 T C -2.013 172.780 174.700 0.155 0.000 1.656 32 T CA -1.183 60.987 62.100 0.117 0.000 1.453 32 T CB 1.346 70.255 68.868 0.068 0.000 1.066 32 T HN 0.038 nan 8.240 nan 0.000 0.655 33 P HA -0.012 nan 4.420 nan 0.000 0.230 33 P C 0.209 177.545 177.300 0.061 0.000 1.158 33 P CA 0.747 63.920 63.100 0.122 0.000 0.769 33 P CB 0.555 32.315 31.700 0.100 0.000 0.807 34 E N 0.271 120.515 120.200 0.073 0.000 2.325 34 E HA 0.387 4.737 4.350 0.000 0.000 0.248 34 E C -1.597 175.047 176.600 0.073 0.000 0.912 34 E CA -0.927 55.504 56.400 0.050 0.000 0.782 34 E CB 0.573 30.314 29.700 0.068 0.000 1.264 34 E HN -0.135 nan 8.360 nan 0.000 0.417 35 L N 4.816 126.044 121.223 0.009 0.000 2.307 35 L HA 0.428 4.768 4.340 0.000 0.000 0.284 35 L C -1.339 175.455 176.870 -0.126 0.000 1.023 35 L CA -0.454 54.387 54.840 0.001 0.000 0.810 35 L CB 1.241 43.284 42.059 -0.027 0.000 1.231 35 L HN 0.576 nan 8.230 nan 0.000 0.423 36 H N 5.177 124.225 119.070 -0.036 0.000 2.504 36 H HA 0.632 5.188 4.556 0.000 0.000 0.322 36 H C -0.525 174.775 175.328 -0.048 0.000 1.055 36 H CA -0.363 55.661 56.048 -0.040 0.000 1.231 36 H CB 1.703 31.450 29.762 -0.024 0.000 1.417 36 H HN 0.611 nan 8.280 nan 0.000 0.472 37 V N 0.399 120.319 119.914 0.010 0.000 3.158 37 V HA 0.565 4.685 4.120 0.000 0.000 0.311 37 V C -0.542 175.565 176.094 0.022 0.000 1.181 37 V CA -1.159 61.141 62.300 -0.001 0.000 1.054 37 V CB 2.640 34.431 31.823 -0.053 0.000 1.085 37 V HN 0.409 nan 8.190 nan 0.000 0.446 38 K N 0.793 121.210 120.400 0.030 0.000 2.118 38 K HA 0.604 4.924 4.320 0.000 0.000 0.254 38 K C -0.594 176.040 176.600 0.058 0.000 0.961 38 K CA -0.765 55.546 56.287 0.041 0.000 0.876 38 K CB 2.059 34.579 32.500 0.033 0.000 1.077 38 K HN 0.668 nan 8.250 nan 0.000 0.440 39 V N 1.739 121.692 119.914 0.066 0.000 2.678 39 V HA -0.027 4.093 4.120 0.000 0.000 0.304 39 V C 1.584 177.716 176.094 0.064 0.000 1.086 39 V CA 1.957 64.305 62.300 0.080 0.000 1.246 39 V CB -0.337 31.527 31.823 0.067 0.000 0.861 39 V HN 1.112 nan 8.190 nan 0.000 0.491 40 G N 3.614 112.458 108.800 0.073 0.000 2.213 40 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 40 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 40 G C -0.051 174.880 174.900 0.051 0.000 0.991 40 G CA 0.060 45.188 45.100 0.046 0.000 0.629 40 G HN 0.699 nan 8.290 nan 0.000 0.517 41 D N 1.223 121.670 120.400 0.078 0.000 2.399 41 D HA 0.489 5.129 4.640 0.000 0.000 0.241 41 D C 0.443 176.809 176.300 0.111 0.000 1.133 41 D CA 0.830 54.874 54.000 0.073 0.000 0.890 41 D CB 0.901 41.734 40.800 0.055 0.000 1.201 41 D HN 0.073 nan 8.370 nan 0.000 0.432 42 T N 1.377 115.966 114.554 0.058 0.000 2.758 42 T HA 0.397 4.747 4.350 0.000 0.000 0.285 42 T C -0.152 174.564 174.700 0.027 0.000 0.981 42 T CA -0.624 61.503 62.100 0.044 0.000 0.965 42 T CB 0.922 69.787 68.868 -0.005 0.000 0.927 42 T HN -0.035 nan 8.240 nan 0.000 0.448 43 V N 3.973 123.918 119.914 0.052 0.000 2.472 43 V HA 0.517 4.637 4.120 0.000 0.000 0.290 43 V C 0.378 176.345 176.094 -0.211 0.000 1.037 43 V CA -0.645 61.552 62.300 -0.172 0.000 0.908 43 V CB 1.776 33.395 31.823 -0.341 0.000 0.985 43 V HN 0.903 nan 8.190 nan 0.000 0.454 44 T N 4.387 118.781 114.554 -0.266 0.000 2.815 44 T HA 0.361 4.711 4.350 0.000 0.000 0.289 44 T C -0.650 173.968 174.700 -0.137 0.000 1.000 44 T CA -0.267 61.796 62.100 -0.062 0.000 0.958 44 T CB 0.560 69.467 68.868 0.064 0.000 0.944 44 T HN 0.568 nan 8.240 nan 0.000 0.442 45 W N 4.011 125.345 121.300 0.056 0.000 2.315 45 W HA 0.538 5.198 4.660 0.000 0.000 0.316 45 W C -0.304 176.242 176.519 0.046 0.000 1.211 45 W CA -0.838 56.555 57.345 0.081 0.000 1.201 45 W CB 0.630 30.163 29.460 0.121 0.000 1.184 45 W HN 0.434 nan 8.180 nan 0.000 0.544 46 I N 3.391 124.097 120.570 0.226 0.000 2.466 46 I HA 0.088 4.258 4.170 0.000 0.000 0.289 46 I C 0.107 176.316 176.117 0.153 0.000 1.026 46 I CA -0.872 60.506 61.300 0.131 0.000 1.078 46 I CB 1.546 39.584 38.000 0.064 0.000 1.249 46 I HN 0.233 nan 8.210 nan 0.000 0.429 47 N N 5.431 124.213 118.700 0.136 0.000 2.430 47 N HA 0.155 4.895 4.740 0.000 0.000 0.265 47 N C 0.578 176.154 175.510 0.110 0.000 1.100 47 N CA -0.129 53.013 53.050 0.153 0.000 0.961 47 N CB 0.899 39.497 38.487 0.186 0.000 1.075 47 N HN 0.373 nan 8.380 nan 0.000 0.478 48 R N 1.685 122.247 120.500 0.104 0.000 2.317 48 R HA 0.122 4.462 4.340 0.000 0.000 0.208 48 R C -0.081 176.268 176.300 0.082 0.000 0.914 48 R CA 0.191 56.338 56.100 0.078 0.000 1.060 48 R CB -0.410 29.928 30.300 0.062 0.000 1.015 48 R HN 0.747 nan 8.270 nan 0.000 0.498 49 E N -1.901 118.368 120.200 0.115 0.000 2.410 49 E HA 0.612 4.962 4.350 0.000 0.000 0.269 49 E C -0.141 176.504 176.600 0.076 0.000 0.937 49 E CA -0.581 55.880 56.400 0.101 0.000 0.793 49 E CB 1.200 30.977 29.700 0.128 0.000 1.314 49 E HN -0.181 nan 8.360 nan 0.000 0.447 50 A N 1.082 123.929 122.820 0.045 0.000 2.015 50 A HA -0.061 4.259 4.320 0.000 0.000 0.219 50 A C 1.260 178.837 177.584 -0.012 0.000 1.163 50 A CA 0.842 52.890 52.037 0.018 0.000 0.646 50 A CB -0.507 18.500 19.000 0.012 0.000 0.806 50 A HN 0.631 nan 8.150 nan 0.000 0.448 51 M N 1.411 120.997 119.600 -0.023 0.000 2.390 51 M HA 0.190 4.670 4.480 0.000 0.000 0.353 51 M C -2.688 173.437 176.300 -0.293 0.000 1.623 51 M CA -2.191 53.031 55.300 -0.131 0.000 1.065 51 M CB -0.028 32.489 32.600 -0.138 0.000 2.025 51 M HN -0.112 nan 8.290 nan 0.000 0.461 52 P HA 0.101 nan 4.420 nan 0.000 0.268 52 P C -1.323 175.731 177.300 -0.411 0.000 1.204 52 P CA 0.448 63.418 63.100 -0.218 0.000 0.768 52 P CB 0.384 32.010 31.700 -0.124 0.000 0.842 53 H N 1.375 120.454 119.070 0.016 0.000 2.946 53 H HA 0.455 5.011 4.556 0.000 0.000 0.365 53 H C -0.021 175.280 175.328 -0.046 0.000 1.197 53 H CA -0.597 55.448 56.048 -0.005 0.000 1.131 53 H CB 2.352 32.127 29.762 0.022 0.000 1.849 53 H HN 0.467 nan 8.280 nan 0.000 0.555 54 N N -0.228 118.514 118.700 0.070 0.000 3.229 54 N HA 0.366 5.106 4.740 0.000 0.000 0.315 54 N C -0.951 174.527 175.510 -0.053 0.000 1.520 54 N CA -0.635 52.380 53.050 -0.059 0.000 0.769 54 N CB 1.229 39.609 38.487 -0.178 0.000 1.766 54 N HN 0.373 nan 8.380 nan 0.000 0.618 55 V N -3.233 116.520 119.914 -0.267 0.000 2.715 55 V HA 0.669 4.789 4.120 0.000 0.000 0.310 55 V C -0.795 175.126 176.094 -0.289 0.000 1.054 55 V CA -0.616 61.431 62.300 -0.420 0.000 0.928 55 V CB 1.215 32.355 31.823 -1.138 0.000 1.007 55 V HN 0.999 nan 8.190 nan 0.000 0.437 56 H N 3.108 121.866 119.070 -0.519 0.000 3.017 56 H HA 0.642 5.198 4.556 0.000 0.000 0.340 56 H C -2.180 172.903 175.328 -0.408 0.000 1.014 56 H CA -0.848 54.947 56.048 -0.422 0.000 1.341 56 H CB 1.656 31.047 29.762 -0.618 0.000 1.739 56 H HN 0.669 nan 8.280 nan 0.000 0.506 57 F N 5.396 125.513 119.950 0.279 0.000 2.444 57 F HA 0.248 4.775 4.527 -0.000 0.000 0.342 57 F C 0.371 176.354 175.800 0.304 0.000 1.121 57 F CA -0.799 57.353 58.000 0.252 0.000 0.997 57 F CB 1.492 40.590 39.000 0.163 0.000 1.130 57 F HN 0.324 nan 8.300 nan 0.000 0.454 58 V N 1.106 121.246 119.914 0.376 0.000 3.376 58 V HA 0.648 4.768 4.120 0.000 0.000 0.303 58 V C 0.630 176.870 176.094 0.244 0.000 1.100 58 V CA -1.225 61.253 62.300 0.296 0.000 1.126 58 V CB 0.233 32.161 31.823 0.175 0.000 1.085 58 V HN 0.946 nan 8.190 nan 0.000 0.480 59 A N 1.884 124.814 122.820 0.183 0.000 2.567 59 A HA 0.474 4.794 4.320 0.000 0.000 0.240 59 A C 1.573 179.230 177.584 0.122 0.000 1.053 59 A CA 0.655 52.769 52.037 0.129 0.000 0.755 59 A CB -1.003 18.055 19.000 0.096 0.000 0.978 59 A HN 2.834 nan 8.150 nan 0.000 0.507 60 G N 0.900 109.767 108.800 0.111 0.000 2.194 60 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 60 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 60 G C 0.769 175.758 174.900 0.148 0.000 0.987 60 G CA 0.565 45.730 45.100 0.108 0.000 0.635 60 G HN 1.196 nan 8.290 nan 0.000 0.520 61 V N 0.592 120.624 119.914 0.198 0.000 2.326 61 V HA 0.252 4.372 4.120 0.000 0.000 0.238 61 V C 2.432 178.678 176.094 0.254 0.000 1.038 61 V CA 1.795 64.274 62.300 0.298 0.000 1.032 61 V CB -0.287 31.788 31.823 0.420 0.000 0.675 61 V HN 0.293 nan 8.190 nan 0.000 0.467 62 L N -0.257 121.021 121.223 0.092 0.000 2.607 62 L HA 0.527 4.867 4.340 0.000 0.000 0.228 62 L C 0.797 177.621 176.870 -0.076 0.000 1.123 62 L CA 0.644 55.412 54.840 -0.120 0.000 0.890 62 L CB 0.010 41.864 42.059 -0.341 0.000 1.103 62 L HN 0.568 nan 8.230 nan 0.000 0.468 63 G N -0.564 108.242 108.800 0.010 0.000 2.350 63 G HA2 -0.098 3.862 3.960 0.000 0.000 0.282 63 G HA3 -0.098 3.862 3.960 0.000 0.000 0.282 63 G C -0.096 174.823 174.900 0.032 0.000 1.314 63 G CA -0.381 44.723 45.100 0.006 0.000 0.915 63 G HN -0.070 nan 8.290 nan 0.000 0.499 64 E N -0.452 119.761 120.200 0.022 0.000 2.072 64 E HA 0.213 4.563 4.350 0.000 0.000 0.190 64 E C 1.578 178.200 176.600 0.036 0.000 0.982 64 E CA 0.986 57.404 56.400 0.031 0.000 0.803 64 E CB -0.056 29.657 29.700 0.021 0.000 0.755 64 E HN 0.810 nan 8.360 nan 0.000 0.453 65 A N 0.675 123.509 122.820 0.025 0.000 2.302 65 A HA 0.566 4.886 4.320 0.000 0.000 0.285 65 A C -0.101 177.512 177.584 0.048 0.000 1.105 65 A CA 0.125 52.178 52.037 0.028 0.000 0.816 65 A CB 0.863 19.867 19.000 0.007 0.000 1.067 65 A HN 0.270 nan 8.150 nan 0.000 0.489 66 A N 0.951 123.813 122.820 0.070 0.000 2.483 66 A HA 0.457 4.777 4.320 0.000 0.000 0.238 66 A C -0.014 177.601 177.584 0.051 0.000 1.070 66 A CA -0.095 52.012 52.037 0.116 0.000 0.770 66 A CB -0.079 19.016 19.000 0.158 0.000 1.008 66 A HN 1.054 nan 8.150 nan 0.000 0.497 67 L N 2.389 123.676 121.223 0.107 0.000 2.255 67 L HA 0.327 4.667 4.340 0.000 0.000 0.289 67 L C -0.190 176.660 176.870 -0.033 0.000 1.046 67 L CA -0.159 54.707 54.840 0.043 0.000 0.816 67 L CB 0.557 42.645 42.059 0.048 0.000 1.197 67 L HN 0.675 nan 8.230 nan 0.000 0.427 68 K N 4.598 124.862 120.400 -0.225 0.000 2.354 68 K HA 0.350 4.670 4.320 0.000 0.000 0.257 68 K C 0.322 176.752 176.600 -0.283 0.000 1.062 68 K CA -0.483 55.533 56.287 -0.452 0.000 0.971 68 K CB 1.284 33.447 32.500 -0.562 0.000 1.305 68 K HN 0.699 nan 8.250 nan 0.000 0.449 69 G N 3.614 112.255 108.800 -0.266 0.000 2.614 69 G HA2 0.108 4.068 3.960 0.000 0.000 0.239 69 G HA3 0.108 4.068 3.960 0.000 0.000 0.239 69 G C -2.164 172.450 174.900 -0.478 0.000 1.240 69 G CA -0.828 43.999 45.100 -0.455 0.000 0.842 69 G HN 0.286 nan 8.290 nan 0.000 0.584 70 P HA 0.113 nan 4.420 nan 0.000 0.275 70 P C -0.075 177.033 177.300 -0.320 0.000 1.228 70 P CA -0.390 62.483 63.100 -0.378 0.000 0.786 70 P CB 0.808 32.313 31.700 -0.324 0.000 0.927 71 M N 2.618 122.100 119.600 -0.197 0.000 2.246 71 M HA 0.171 4.651 4.480 0.000 0.000 0.350 71 M C 0.567 176.805 176.300 -0.104 0.000 1.406 71 M CA 0.644 55.862 55.300 -0.137 0.000 1.089 71 M CB -0.799 31.733 32.600 -0.113 0.000 1.782 71 M HN 0.362 nan 8.290 nan 0.000 0.457 72 M N 3.565 123.128 119.600 -0.060 0.000 2.108 72 M HA 0.241 4.721 4.480 0.000 0.000 0.354 72 M C 0.555 176.854 176.300 -0.002 0.000 1.229 72 M CA -0.063 55.225 55.300 -0.021 0.000 1.081 72 M CB 1.033 33.652 32.600 0.031 0.000 1.606 72 M HN 0.489 nan 8.290 nan 0.000 0.467 73 K N 1.725 122.120 120.400 -0.009 0.000 2.140 73 K HA 0.260 4.580 4.320 0.000 0.000 0.237 73 K C -0.011 176.603 176.600 0.023 0.000 1.045 73 K CA -0.730 55.556 56.287 -0.000 0.000 0.896 73 K CB 0.486 32.983 32.500 -0.005 0.000 1.122 73 K HN 0.492 nan 8.250 nan 0.000 0.503 74 K N 1.884 122.300 120.400 0.026 0.000 2.472 74 K HA -0.132 4.188 4.320 0.000 0.000 0.280 74 K C -0.542 176.078 176.600 0.034 0.000 1.028 74 K CA 0.680 56.991 56.287 0.040 0.000 1.045 74 K CB 0.202 32.723 32.500 0.034 0.000 0.902 74 K HN 0.463 nan 8.250 nan 0.000 0.478 75 E N 1.015 121.238 120.200 0.040 0.000 2.868 75 E HA -0.236 4.114 4.350 0.000 0.000 0.278 75 E C -0.890 175.715 176.600 0.008 0.000 1.009 75 E CA 0.991 57.409 56.400 0.030 0.000 0.856 75 E CB -1.496 28.223 29.700 0.032 0.000 1.428 75 E HN 0.712 nan 8.360 nan 0.000 0.423 76 Q N -0.651 119.146 119.800 -0.006 0.000 2.226 76 Q HA 0.754 5.094 4.340 0.000 0.000 0.256 76 Q C -0.077 175.852 176.000 -0.118 0.000 0.962 76 Q CA -0.074 55.691 55.803 -0.063 0.000 0.887 76 Q CB 2.061 30.774 28.738 -0.042 0.000 1.282 76 Q HN 0.226 nan 8.270 nan 0.000 0.449 77 A N 1.516 124.126 122.820 -0.350 0.000 2.469 77 A HA 0.739 5.059 4.320 0.000 0.000 0.299 77 A C -2.037 175.212 177.584 -0.558 0.000 1.098 77 A CA -0.444 51.321 52.037 -0.453 0.000 0.737 77 A CB 1.488 20.102 19.000 -0.645 0.000 1.312 77 A HN 0.666 nan 8.150 nan 0.000 0.414 78 Y N 0.263 120.388 120.300 -0.291 0.000 2.482 78 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 78 Y C -0.708 175.352 175.900 0.267 0.000 1.091 78 Y CA -0.506 57.577 58.100 -0.028 0.000 1.027 78 Y CB 2.074 40.545 38.460 0.019 0.000 1.306 78 Y HN 0.670 nan 8.280 nan 0.000 0.446 79 S N 5.539 121.056 115.700 -0.304 0.000 2.536 79 S HA 0.814 5.284 4.470 0.000 0.000 0.298 79 S C -1.454 172.943 174.600 -0.340 0.000 1.083 79 S CA -0.775 57.364 58.200 -0.102 0.000 0.995 79 S CB 1.484 64.729 63.200 0.075 0.000 1.058 79 S HN 0.575 nan 8.310 nan 0.000 0.488 80 L N 1.860 123.035 121.223 -0.081 0.000 2.436 80 L HA 0.504 4.844 4.340 0.000 0.000 0.268 80 L C -0.642 176.051 176.870 -0.296 0.000 0.974 80 L CA -0.643 54.029 54.840 -0.280 0.000 0.826 80 L CB 2.422 44.251 42.059 -0.383 0.000 1.291 80 L HN 0.539 nan 8.230 nan 0.000 0.406 81 T N 2.285 116.622 114.554 -0.361 0.000 2.743 81 T HA 0.478 4.828 4.350 0.000 0.000 0.292 81 T C -0.452 174.036 174.700 -0.352 0.000 0.972 81 T CA -0.199 61.768 62.100 -0.223 0.000 0.967 81 T CB 0.138 68.920 68.868 -0.144 0.000 0.926 81 T HN 0.083 nan 8.240 nan 0.000 0.459 82 F N 2.771 122.658 119.950 -0.105 0.000 2.404 82 F HA 0.294 4.821 4.527 0.000 0.000 0.358 82 F C 1.828 177.576 175.800 -0.086 0.000 1.120 82 F CA -0.860 57.057 58.000 -0.138 0.000 1.144 82 F CB 0.958 39.900 39.000 -0.096 0.000 1.133 82 F HN 0.584 nan 8.300 nan 0.000 0.495 83 T N -1.217 113.339 114.554 0.004 0.000 3.134 83 T HA 0.250 4.600 4.350 0.000 0.000 0.260 83 T C 0.012 174.737 174.700 0.043 0.000 1.027 83 T CA -0.260 61.843 62.100 0.005 0.000 0.913 83 T CB -0.211 68.628 68.868 -0.048 0.000 1.046 83 T HN 0.627 nan 8.240 nan 0.000 0.553 84 E N 0.368 120.629 120.200 0.102 0.000 2.388 84 E HA 0.568 4.918 4.350 0.000 0.000 0.289 84 E C -0.878 175.872 176.600 0.250 0.000 0.944 84 E CA -0.809 55.676 56.400 0.141 0.000 0.792 84 E CB 1.752 31.527 29.700 0.124 0.000 1.239 84 E HN 0.317 nan 8.360 nan 0.000 0.412 85 A N 2.413 125.340 122.820 0.178 0.000 2.507 85 A HA 0.655 4.975 4.320 0.000 0.000 0.235 85 A C 0.717 178.396 177.584 0.158 0.000 1.070 85 A CA 1.066 53.196 52.037 0.156 0.000 0.768 85 A CB 0.165 19.213 19.000 0.081 0.000 1.011 85 A HN 0.955 nan 8.150 nan 0.000 0.502 86 G N -0.725 108.083 108.800 0.013 0.000 2.362 86 G HA2 0.451 4.411 3.960 0.000 0.000 0.288 86 G HA3 0.451 4.411 3.960 0.000 0.000 0.288 86 G C -0.813 173.718 174.900 -0.615 0.000 1.305 86 G CA -0.134 44.791 45.100 -0.291 0.000 0.910 86 G HN 1.100 nan 8.290 nan 0.000 0.518 87 T N 0.858 114.923 114.554 -0.815 0.000 2.809 87 T HA 0.622 4.972 4.350 0.000 0.000 0.284 87 T C -1.527 172.771 174.700 -0.669 0.000 0.992 87 T CA -0.087 61.655 62.100 -0.598 0.000 0.957 87 T CB 0.887 69.594 68.868 -0.268 0.000 0.942 87 T HN 0.445 nan 8.240 nan 0.000 0.439 88 Y N 1.861 122.243 120.300 0.136 0.000 2.345 88 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 88 Y C 0.388 176.529 175.900 0.403 0.000 0.959 88 Y CA -1.370 56.924 58.100 0.324 0.000 1.204 88 Y CB 0.789 39.510 38.460 0.435 0.000 1.135 88 Y HN 0.516 nan 8.280 nan 0.000 0.477 89 D N 3.129 123.756 120.400 0.378 0.000 2.264 89 D HA 0.255 4.895 4.640 0.000 0.000 0.249 89 D C -0.548 175.815 176.300 0.105 0.000 1.070 89 D CA 0.123 54.222 54.000 0.164 0.000 0.912 89 D CB 1.597 42.427 40.800 0.049 0.000 1.193 89 D HN 0.595 nan 8.370 nan 0.000 0.427 90 Y N -1.704 118.423 120.300 -0.289 0.000 2.644 90 Y HA 0.550 5.100 4.550 0.000 0.000 0.338 90 Y C -0.516 175.224 175.900 -0.267 0.000 1.119 90 Y CA -1.067 56.649 58.100 -0.640 0.000 1.060 90 Y CB 1.511 39.025 38.460 -1.577 0.000 1.294 90 Y HN 0.476 nan 8.280 nan 0.000 0.472 91 H N -0.512 118.446 119.070 -0.186 0.000 2.942 91 H HA 0.550 5.106 4.556 0.000 0.000 0.316 91 H C -1.478 173.913 175.328 0.105 0.000 1.323 91 H CA -1.290 54.728 56.048 -0.051 0.000 1.144 91 H CB 1.560 31.232 29.762 -0.149 0.000 1.866 91 H HN 1.040 nan 8.280 nan 0.000 0.545 92 C N 2.436 121.810 119.300 0.124 0.000 2.285 92 C HA 0.239 4.699 4.460 0.000 0.000 0.335 92 C C 1.880 176.854 174.990 -0.027 0.000 1.267 92 C CA 0.396 59.423 59.018 0.016 0.000 1.762 92 C CB -0.591 27.156 27.740 0.011 0.000 2.365 92 C HN 0.888 nan 8.230 nan 0.000 0.527 93 T N 6.302 120.800 114.554 -0.093 0.000 2.565 93 T HA -0.147 4.203 4.350 0.000 0.000 0.265 93 T C -0.669 174.018 174.700 -0.021 0.000 1.082 93 T CA 2.643 64.772 62.100 0.047 0.000 1.173 93 T CB -1.019 67.877 68.868 0.047 0.000 0.864 93 T HN 0.800 nan 8.240 nan 0.000 0.425 94 P HA -0.015 nan 4.420 nan 0.000 0.233 94 P C -0.354 176.809 177.300 -0.227 0.000 1.167 94 P CA 1.132 64.049 63.100 -0.306 0.000 0.770 94 P CB -0.181 31.175 31.700 -0.574 0.000 0.837 95 H N -0.385 118.617 119.070 -0.112 0.000 2.380 95 H HA 0.273 4.829 4.556 0.000 0.000 0.231 95 H C -2.045 172.922 175.328 -0.602 0.000 1.415 95 H CA -1.978 53.781 56.048 -0.482 0.000 1.433 95 H CB 0.936 30.312 29.762 -0.643 0.000 1.544 95 H HN 0.017 nan 8.280 nan 0.000 0.503 96 P HA -0.143 nan 4.420 nan 0.000 0.230 96 P C 1.009 178.244 177.300 -0.109 0.000 1.158 96 P CA 0.673 63.705 63.100 -0.113 0.000 0.769 96 P CB -0.215 31.419 31.700 -0.111 0.000 0.807 97 F N -2.548 117.431 119.950 0.050 0.000 2.558 97 F HA 0.204 4.731 4.527 0.000 0.000 0.298 97 F C 0.939 176.756 175.800 0.028 0.000 1.119 97 F CA -0.169 57.843 58.000 0.020 0.000 1.451 97 F CB -1.416 37.589 39.000 0.008 0.000 1.091 97 F HN -0.267 nan 8.300 nan 0.000 0.563 98 M N 2.269 121.595 119.600 -0.456 0.000 2.108 98 M HA 0.346 4.826 4.480 0.000 0.000 0.347 98 M C -0.399 175.937 176.300 0.060 0.000 1.326 98 M CA 0.508 55.657 55.300 -0.251 0.000 1.126 98 M CB 0.844 33.133 32.600 -0.519 0.000 1.606 98 M HN 0.062 nan 8.290 nan 0.000 0.462 99 R N 1.285 121.870 120.500 0.141 0.000 2.807 99 R HA 0.875 5.215 4.340 0.000 0.000 0.276 99 R C -0.362 175.869 176.300 -0.116 0.000 0.979 99 R CA -0.726 55.390 56.100 0.028 0.000 0.928 99 R CB 2.525 32.801 30.300 -0.041 0.000 1.191 99 R HN 0.842 nan 8.270 nan 0.000 0.471 100 G N 0.800 109.130 108.800 -0.782 0.000 2.687 100 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 100 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 100 G C -1.711 172.664 174.900 -0.875 0.000 1.420 100 G CA -0.411 44.101 45.100 -0.979 0.000 0.796 100 G HN 0.307 nan 8.290 nan 0.000 0.485 101 K N -0.036 120.202 120.400 -0.270 0.000 2.565 101 K HA 0.522 4.842 4.320 0.000 0.000 0.251 101 K C -1.629 175.090 176.600 0.199 0.000 0.956 101 K CA -0.526 55.777 56.287 0.027 0.000 0.809 101 K CB 2.630 35.100 32.500 -0.049 0.000 1.267 101 K HN 0.311 nan 8.250 nan 0.000 0.438 102 V N 4.165 124.241 119.914 0.270 0.000 2.357 102 V HA 0.303 4.423 4.120 0.000 0.000 0.284 102 V C -0.250 175.773 176.094 -0.119 0.000 1.018 102 V CA -0.906 61.396 62.300 0.003 0.000 0.841 102 V CB 1.516 33.177 31.823 -0.271 0.000 0.991 102 V HN 0.440 nan 8.190 nan 0.000 0.437 103 V N 6.191 125.939 119.914 -0.276 0.000 2.348 103 V HA 0.326 4.446 4.120 0.000 0.000 0.270 103 V C 0.059 176.033 176.094 -0.201 0.000 1.037 103 V CA -0.476 61.635 62.300 -0.315 0.000 0.872 103 V CB 1.433 32.901 31.823 -0.591 0.000 1.002 103 V HN 0.612 nan 8.190 nan 0.000 0.464 104 V N 5.233 125.098 119.914 -0.082 0.000 2.370 104 V HA 0.441 4.561 4.120 0.000 0.000 0.279 104 V C 0.163 176.281 176.094 0.039 0.000 1.029 104 V CA -0.409 61.901 62.300 0.017 0.000 0.870 104 V CB 1.264 33.197 31.823 0.185 0.000 0.984 104 V HN 0.916 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.227 120.200 0.045 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.430 56.400 0.051 0.000 0.976 105 E CB 0.000 29.739 29.700 0.065 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440