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 1uug_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.453 175.510 -0.095 0.000 1.280 3 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 3 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 4 L N 2.877 124.007 121.223 -0.155 0.000 2.017 4 L HA -0.119 nan 4.340 nan 0.000 0.208 4 L C 1.339 178.139 176.870 -0.118 0.000 1.073 4 L CA 2.253 56.983 54.840 -0.183 0.000 0.745 4 L CB -0.373 41.476 42.059 -0.350 0.000 0.894 4 L HN 0.399 8.516 8.230 -0.189 0.000 0.432 5 S N -2.423 113.219 115.700 -0.098 0.000 2.474 5 S HA -0.284 nan 4.470 nan 0.000 0.235 5 S C 1.881 176.455 174.600 -0.043 0.000 0.997 5 S CA 2.561 60.726 58.200 -0.059 0.000 0.949 5 S CB -0.736 62.435 63.200 -0.048 0.000 0.766 5 S HN 0.154 8.399 8.310 -0.109 0.000 0.517 6 D N 2.563 122.936 120.400 -0.046 0.000 2.162 6 D HA -0.049 nan 4.640 nan 0.000 0.203 6 D C 1.570 177.854 176.300 -0.027 0.000 0.967 6 D CA 2.781 56.761 54.000 -0.032 0.000 0.840 6 D CB -0.315 40.467 40.800 -0.030 0.000 0.972 6 D HN -0.698 7.466 8.370 -0.058 0.171 0.482 7 I N 0.307 120.859 120.570 -0.031 0.000 2.226 7 I HA -0.477 nan 4.170 nan 0.000 0.245 7 I C 1.823 177.930 176.117 -0.017 0.000 1.100 7 I CA 3.485 64.772 61.300 -0.021 0.000 1.374 7 I CB -0.021 37.968 38.000 -0.019 0.000 1.057 7 I HN -0.739 7.351 8.210 -0.044 0.094 0.413 8 I N -1.067 119.491 120.570 -0.020 0.000 2.179 8 I HA -0.638 nan 4.170 nan 0.000 0.242 8 I C 1.571 177.679 176.117 -0.015 0.000 1.088 8 I CA 4.508 65.800 61.300 -0.013 0.000 1.357 8 I CB -0.375 37.619 38.000 -0.011 0.000 1.051 8 I HN -0.519 7.673 8.210 -0.030 0.000 0.409 9 E N -0.223 119.966 120.200 -0.018 0.000 2.077 9 E HA -0.406 nan 4.350 nan 0.000 0.193 9 E C 2.279 178.870 176.600 -0.015 0.000 0.989 9 E CA 3.348 59.738 56.400 -0.017 0.000 0.800 9 E CB -0.290 29.399 29.700 -0.017 0.000 0.746 9 E HN -0.502 7.846 8.360 -0.020 0.000 0.452 10 K N -1.124 119.267 120.400 -0.015 0.000 2.147 10 K HA -0.241 nan 4.320 nan 0.000 0.205 10 K C 1.957 178.549 176.600 -0.013 0.000 1.049 10 K CA 2.775 59.054 56.287 -0.013 0.000 0.936 10 K CB -0.103 32.390 32.500 -0.012 0.000 0.722 10 K HN -0.146 8.095 8.250 -0.016 0.000 0.446 11 E N -4.691 115.501 120.200 -0.013 0.000 2.216 11 E HA 0.062 nan 4.350 nan 0.000 0.192 11 E C 1.230 177.821 176.600 -0.015 0.000 0.973 11 E CA 1.400 57.792 56.400 -0.014 0.000 0.851 11 E CB 0.966 30.659 29.700 -0.012 0.000 0.804 11 E HN -0.383 7.829 8.360 -0.013 0.140 0.477 12 T N -8.953 105.591 114.554 -0.016 0.000 2.985 12 T HA 0.295 nan 4.350 nan 0.000 0.254 12 T C 1.382 176.070 174.700 -0.020 0.000 1.021 12 T CA -0.254 61.835 62.100 -0.019 0.000 0.957 12 T CB 1.687 70.543 68.868 -0.020 0.000 1.047 12 T HN -0.010 8.221 8.240 -0.015 0.000 0.511 13 G N 3.281 112.070 108.800 -0.018 0.000 2.184 13 G HA2 -0.440 nan 3.960 nan 0.000 0.264 13 G HA3 -0.440 nan 3.960 nan 0.000 0.264 13 G C -1.003 173.886 174.900 -0.019 0.000 0.975 13 G CA 0.323 45.413 45.100 -0.017 0.000 0.642 13 G HN 0.323 8.505 8.290 -0.016 0.098 0.536 14 K N 1.496 121.883 120.400 -0.021 0.000 2.292 14 K HA 0.210 nan 4.320 nan 0.000 0.257 14 K C -1.579 175.009 176.600 -0.020 0.000 0.940 14 K CA -1.245 55.028 56.287 -0.023 0.000 0.811 14 K CB 1.593 34.074 32.500 -0.031 0.000 1.120 14 K HN -0.586 7.565 8.250 -0.021 0.086 0.428 15 Q N 1.935 121.724 119.800 -0.018 0.000 2.337 15 Q HA 0.067 nan 4.340 nan 0.000 0.255 15 Q C -1.047 174.945 176.000 -0.014 0.000 0.997 15 Q CA 0.108 55.902 55.803 -0.016 0.000 0.925 15 Q CB -0.146 28.584 28.738 -0.014 0.000 1.212 15 Q HN 0.248 8.508 8.270 -0.018 0.000 0.436 16 L N 3.395 124.611 121.223 -0.012 0.000 2.313 16 L HA 0.332 nan 4.340 nan 0.000 0.268 16 L C -0.848 176.024 176.870 0.003 0.000 1.010 16 L CA -1.202 53.635 54.840 -0.004 0.000 0.814 16 L CB 2.032 44.090 42.059 -0.003 0.000 1.304 16 L HN 0.053 8.275 8.230 -0.013 0.000 0.441 17 V N 1.199 121.122 119.914 0.016 0.000 2.394 17 V HA 0.083 nan 4.120 nan 0.000 0.282 17 V C -0.361 175.752 176.094 0.032 0.000 1.031 17 V CA -0.771 61.540 62.300 0.018 0.000 0.881 17 V CB 0.343 32.180 31.823 0.023 0.000 0.982 17 V HN 0.218 8.422 8.190 0.023 0.000 0.451 18 I N 6.539 127.124 120.570 0.024 0.000 2.505 18 I HA -0.195 nan 4.170 nan 0.000 0.287 18 I C 0.085 176.231 176.117 0.048 0.000 1.104 18 I CA 1.101 62.428 61.300 0.045 0.000 1.387 18 I CB -0.173 37.850 38.000 0.038 0.000 1.404 18 I HN 0.368 8.582 8.210 0.007 0.000 0.528 19 Q N 7.917 127.752 119.800 0.058 0.000 2.376 19 Q HA -0.050 nan 4.340 nan 0.000 0.206 19 Q C -0.375 175.650 176.000 0.042 0.000 0.921 19 Q CA 0.927 56.758 55.803 0.046 0.000 0.911 19 Q CB 1.149 29.914 28.738 0.045 0.000 1.032 19 Q HN 0.607 8.919 8.270 0.070 0.000 0.510 20 E N -2.730 117.502 120.200 0.054 0.000 2.407 20 E HA 0.302 nan 4.350 nan 0.000 0.279 20 E C -2.111 174.519 176.600 0.050 0.000 1.012 20 E CA -1.196 55.230 56.400 0.043 0.000 0.800 20 E CB 2.784 32.499 29.700 0.024 0.000 1.276 20 E HN -0.696 7.705 8.360 0.068 0.000 0.452 21 S N 0.541 116.254 115.700 0.021 0.000 2.733 21 S HA 0.580 nan 4.470 nan 0.000 0.294 21 S C -1.332 173.228 174.600 -0.068 0.000 1.149 21 S CA -0.558 57.608 58.200 -0.057 0.000 1.034 21 S CB 1.260 64.457 63.200 -0.004 0.000 1.015 21 S HN 0.335 8.658 8.310 0.021 0.000 0.486 22 I N 5.801 126.316 120.570 -0.091 0.000 2.404 22 I HA 0.205 nan 4.170 nan 0.000 0.293 22 I C -1.326 174.750 176.117 -0.070 0.000 0.992 22 I CA -2.133 59.133 61.300 -0.057 0.000 1.149 22 I CB 1.855 39.835 38.000 -0.032 0.000 1.315 22 I HN 0.449 8.486 8.210 -0.119 0.102 0.446 23 L N 6.984 128.178 121.223 -0.048 0.000 2.305 23 L HA 0.461 nan 4.340 nan 0.000 0.281 23 L C -1.270 175.576 176.870 -0.041 0.000 1.085 23 L CA -0.016 54.796 54.840 -0.047 0.000 0.813 23 L CB 0.970 43.008 42.059 -0.035 0.000 1.157 23 L HN 0.250 8.459 8.230 -0.035 0.000 0.436 24 M N 5.854 125.426 119.600 -0.047 0.000 2.457 24 M HA 0.376 nan 4.480 nan 0.000 0.300 24 M C -1.418 174.847 176.300 -0.059 0.000 1.141 24 M CA -1.052 54.223 55.300 -0.042 0.000 0.901 24 M CB 4.509 37.092 32.600 -0.029 0.000 1.687 24 M HN 0.775 9.031 8.290 -0.056 0.000 0.449 25 L N 0.965 122.157 121.223 -0.053 0.000 2.439 25 L HA 0.295 nan 4.340 nan 0.000 0.261 25 L C -1.078 175.745 176.870 -0.078 0.000 1.153 25 L CA -2.215 52.587 54.840 -0.065 0.000 0.808 25 L CB -1.231 40.799 42.059 -0.047 0.000 1.126 25 L HN 0.253 8.774 8.230 -0.040 -0.315 0.460 26 P HA -0.299 nan 4.420 nan 0.000 0.216 26 P C 1.197 178.456 177.300 -0.068 0.000 1.154 26 P CA 2.937 65.965 63.100 -0.120 0.000 0.865 26 P CB 0.093 31.722 31.700 -0.118 0.000 0.789 27 E N -3.522 116.653 120.200 -0.043 0.000 2.150 27 E HA -0.331 nan 4.350 nan 0.000 0.193 27 E C 2.507 179.103 176.600 -0.007 0.000 0.985 27 E CA 3.550 59.939 56.400 -0.019 0.000 0.814 27 E CB -1.132 28.558 29.700 -0.016 0.000 0.752 27 E HN 0.412 8.744 8.360 -0.047 0.000 0.466 28 E N -0.334 119.859 120.200 -0.013 0.000 2.051 28 E HA -0.299 nan 4.350 nan 0.000 0.192 28 E C 2.154 178.763 176.600 0.015 0.000 0.991 28 E CA 2.790 59.189 56.400 -0.001 0.000 0.799 28 E CB -0.007 29.688 29.700 -0.008 0.000 0.748 28 E HN -0.572 7.752 8.360 -0.025 0.021 0.449 29 V N -1.123 118.798 119.914 0.013 0.000 2.343 29 V HA -0.328 nan 4.120 nan 0.000 0.247 29 V C 1.728 177.876 176.094 0.089 0.000 1.051 29 V CA 3.898 66.231 62.300 0.055 0.000 1.036 29 V CB -0.482 31.359 31.823 0.030 0.000 0.654 29 V HN -0.596 7.586 8.190 -0.014 0.000 0.451 30 E N -0.330 119.908 120.200 0.063 0.000 2.118 30 E HA -0.437 nan 4.350 nan 0.000 0.195 30 E C 2.365 179.002 176.600 0.062 0.000 0.992 30 E CA 3.600 60.046 56.400 0.078 0.000 0.804 30 E CB -0.316 29.412 29.700 0.048 0.000 0.741 30 E HN -0.055 8.321 8.360 0.027 0.000 0.458 31 E N -2.041 118.185 120.200 0.043 0.000 2.401 31 E HA -0.260 nan 4.350 nan 0.000 0.199 31 E C 1.021 177.645 176.600 0.039 0.000 1.023 31 E CA 2.234 58.655 56.400 0.034 0.000 0.859 31 E CB -0.018 29.696 29.700 0.023 0.000 0.780 31 E HN -0.410 7.960 8.360 0.035 0.011 0.523 32 V N -1.853 118.093 119.914 0.053 0.000 2.911 32 V HA -0.067 nan 4.120 nan 0.000 0.237 32 V C 1.360 177.491 176.094 0.062 0.000 1.156 32 V CA 2.102 64.434 62.300 0.053 0.000 1.180 32 V CB 1.581 33.437 31.823 0.055 0.000 0.932 32 V HN -0.342 7.699 8.190 0.063 0.187 0.483 33 I N -1.680 118.947 120.570 0.095 0.000 2.876 33 I HA 0.010 nan 4.170 nan 0.000 0.264 33 I C 1.144 177.307 176.117 0.077 0.000 1.204 33 I CA 0.291 61.648 61.300 0.095 0.000 1.485 33 I CB -0.422 37.689 38.000 0.185 0.000 1.103 33 I HN 0.451 8.623 8.210 0.116 0.107 0.446 34 G N -0.538 108.312 108.800 0.083 0.000 2.162 34 G HA2 -0.433 nan 3.960 nan 0.000 0.260 34 G HA3 -0.433 nan 3.960 nan 0.000 0.260 34 G C -1.254 173.698 174.900 0.088 0.000 0.976 34 G CA 0.437 45.576 45.100 0.066 0.000 0.655 34 G HN -0.092 8.116 8.290 0.088 0.135 0.533 35 N N -1.323 117.467 118.700 0.150 0.000 2.235 35 N HA 0.151 nan 4.740 nan 0.000 0.293 35 N C -2.188 173.487 175.510 0.274 0.000 1.083 35 N CA -0.784 52.390 53.050 0.208 0.000 0.801 35 N CB 3.282 41.907 38.487 0.229 0.000 1.559 35 N HN -0.474 7.952 8.380 0.180 0.061 0.472 36 K N 3.491 124.001 120.400 0.183 0.000 2.253 36 K HA 0.258 nan 4.320 nan 0.000 0.277 36 K C -1.616 174.986 176.600 0.004 0.000 1.053 36 K CA -3.461 52.868 56.287 0.070 0.000 0.892 36 K CB 0.958 33.477 32.500 0.031 0.000 1.102 36 K HN 0.172 8.518 8.250 0.160 0.000 0.469 37 P HA 0.141 nan 4.420 nan 0.000 0.272 37 P C -0.970 176.133 177.300 -0.329 0.000 1.230 37 P CA -0.376 62.335 63.100 -0.649 0.000 0.788 37 P CB 0.915 31.849 31.700 -1.277 0.000 0.949 38 E N -0.619 119.414 120.200 -0.278 0.000 2.347 38 E HA -0.114 nan 4.350 nan 0.000 0.196 38 E C 0.061 176.569 176.600 -0.154 0.000 1.008 38 E CA 1.263 57.572 56.400 -0.151 0.000 0.852 38 E CB 0.202 29.848 29.700 -0.090 0.000 0.783 38 E HN 0.540 8.692 8.360 -0.347 0.000 0.505 39 S N -2.198 113.373 115.700 -0.215 0.000 2.776 39 S HA 0.210 nan 4.470 nan 0.000 0.292 39 S C -1.827 172.653 174.600 -0.198 0.000 1.187 39 S CA -0.885 57.214 58.200 -0.168 0.000 0.834 39 S CB 2.881 66.000 63.200 -0.135 0.000 1.199 39 S HN -0.426 7.658 8.310 -0.315 0.037 0.514 40 D N 0.795 121.109 120.400 -0.144 0.000 2.399 40 D HA 0.375 nan 4.640 nan 0.000 0.241 40 D C -1.319 174.896 176.300 -0.142 0.000 1.133 40 D CA 0.973 54.894 54.000 -0.131 0.000 0.890 40 D CB 0.394 41.139 40.800 -0.090 0.000 1.201 40 D HN -0.040 8.259 8.370 -0.118 0.000 0.432 41 I N -6.001 114.492 120.570 -0.128 0.000 2.892 41 I HA 0.882 nan 4.170 nan 0.000 0.306 41 I C -1.815 174.268 176.117 -0.058 0.000 1.078 41 I CA -1.682 59.563 61.300 -0.091 0.000 1.032 41 I CB 4.064 41.998 38.000 -0.110 0.000 1.229 41 I HN 0.321 8.461 8.210 -0.117 0.000 0.435 42 L N 1.904 123.100 121.223 -0.045 0.000 2.322 42 L HA 0.605 nan 4.340 nan 0.000 0.281 42 L C -0.989 175.733 176.870 -0.248 0.000 1.014 42 L CA -1.240 53.496 54.840 -0.172 0.000 0.815 42 L CB 1.834 43.753 42.059 -0.233 0.000 1.247 42 L HN 0.443 8.684 8.230 0.018 0.000 0.421 43 V N 3.876 123.657 119.914 -0.222 0.000 2.288 43 V HA 0.212 nan 4.120 nan 0.000 0.266 43 V C -0.329 175.668 176.094 -0.161 0.000 1.048 43 V CA -1.344 60.890 62.300 -0.110 0.000 0.842 43 V CB -1.215 30.594 31.823 -0.023 0.000 1.064 43 V HN 0.891 8.850 8.190 -0.188 0.118 0.472 44 H N 8.810 127.918 119.070 0.063 0.000 2.723 44 H HA 0.375 nan 4.556 nan 0.000 0.294 44 H C -0.535 174.819 175.328 0.043 0.000 1.079 44 H CA -0.617 55.458 56.048 0.045 0.000 1.411 44 H CB 0.014 29.796 29.762 0.033 0.000 1.439 44 H HN 0.682 8.995 8.280 0.054 0.000 0.474 45 T N 7.179 121.809 114.554 0.126 0.000 2.797 45 T HA 0.681 nan 4.350 nan 0.000 0.279 45 T C -2.126 172.633 174.700 0.098 0.000 0.991 45 T CA -0.732 61.428 62.100 0.099 0.000 0.979 45 T CB 1.441 70.353 68.868 0.074 0.000 0.943 45 T HN 0.814 9.117 8.240 0.105 0.000 0.444 46 A N 5.006 127.886 122.820 0.099 0.000 2.413 46 A HA 0.918 nan 4.320 nan 0.000 0.307 46 A C -2.992 174.683 177.584 0.150 0.000 1.087 46 A CA -1.727 50.371 52.037 0.103 0.000 0.750 46 A CB 3.722 22.759 19.000 0.063 0.000 1.296 46 A HN 0.789 8.996 8.150 0.095 0.000 0.423 47 Y N 0.905 121.213 120.300 0.014 0.000 2.364 47 Y HA 0.485 nan 4.550 nan 0.000 0.340 47 Y C -1.862 174.043 175.900 0.008 0.000 0.975 47 Y CA -1.744 56.362 58.100 0.011 0.000 1.089 47 Y CB 2.748 41.214 38.460 0.010 0.000 1.192 47 Y HN 0.506 8.906 8.280 0.200 0.000 0.454 48 D N 8.317 128.342 120.400 -0.625 0.000 2.456 48 D HA 0.208 nan 4.640 nan 0.000 0.219 48 D C 0.144 175.978 176.300 -0.777 0.000 1.126 48 D CA -1.800 51.896 54.000 -0.505 0.000 0.890 48 D CB 0.569 41.197 40.800 -0.287 0.000 1.025 48 D HN 0.301 8.310 8.370 -0.602 0.000 0.511 49 E N 4.502 124.385 120.200 -0.529 0.000 2.204 49 E HA -0.286 nan 4.350 nan 0.000 0.195 49 E C 0.854 177.365 176.600 -0.148 0.000 0.990 49 E CA 2.464 58.705 56.400 -0.264 0.000 0.821 49 E CB -0.385 29.327 29.700 0.020 0.000 0.750 49 E HN 0.266 8.435 8.360 -0.318 0.000 0.477 50 S N 0.042 115.660 115.700 -0.137 0.000 2.368 50 S HA -0.139 nan 4.470 nan 0.000 0.224 50 S C 1.189 175.739 174.600 -0.083 0.000 1.029 50 S CA 2.440 60.591 58.200 -0.082 0.000 0.988 50 S CB 0.312 63.472 63.200 -0.067 0.000 0.838 50 S HN -0.081 8.264 8.310 -0.154 -0.127 0.462 51 T N -4.992 109.488 114.554 -0.123 0.000 3.040 51 T HA 0.149 nan 4.350 nan 0.000 0.250 51 T C 0.108 174.749 174.700 -0.098 0.000 1.058 51 T CA -1.257 60.787 62.100 -0.094 0.000 0.988 51 T CB 0.606 69.422 68.868 -0.087 0.000 0.993 51 T HN -0.635 7.659 8.240 -0.169 -0.156 0.519 52 D N 1.868 122.166 120.400 -0.169 0.000 2.746 52 D HA -0.419 nan 4.640 nan 0.000 0.241 52 D C -2.516 173.753 176.300 -0.051 0.000 1.140 52 D CA 1.418 55.361 54.000 -0.095 0.000 0.707 52 D CB -1.119 39.705 40.800 0.040 0.000 1.034 52 D HN -0.106 7.967 8.370 -0.246 0.149 0.423 53 E N -6.559 113.531 120.200 -0.185 0.000 2.390 53 E HA 0.408 nan 4.350 nan 0.000 0.277 53 E C -1.610 174.977 176.600 -0.022 0.000 0.939 53 E CA -2.165 54.209 56.400 -0.043 0.000 0.769 53 E CB 3.989 33.664 29.700 -0.042 0.000 1.251 53 E HN -0.773 7.328 8.360 -0.432 0.000 0.450 54 N N 0.981 119.737 118.700 0.094 0.000 2.438 54 N HA 0.550 nan 4.740 nan 0.000 0.282 54 N C -1.193 174.355 175.510 0.062 0.000 1.037 54 N CA -0.069 53.058 53.050 0.128 0.000 0.942 54 N CB 1.900 40.476 38.487 0.147 0.000 1.136 54 N HN 0.151 8.585 8.380 0.090 0.000 0.481 55 V N 4.707 124.655 119.914 0.055 0.000 2.347 55 V HA 0.638 nan 4.120 nan 0.000 0.280 55 V C -1.300 174.830 176.094 0.061 0.000 1.021 55 V CA -0.617 61.706 62.300 0.039 0.000 0.847 55 V CB 0.704 32.537 31.823 0.017 0.000 0.990 55 V HN 0.879 9.113 8.190 0.073 0.000 0.444 56 M N 7.016 126.654 119.600 0.063 0.000 2.181 56 M HA 0.685 nan 4.480 nan 0.000 0.323 56 M C -2.179 174.179 176.300 0.097 0.000 1.004 56 M CA -1.044 54.306 55.300 0.084 0.000 0.941 56 M CB 3.089 35.735 32.600 0.077 0.000 1.579 56 M HN 0.948 9.268 8.290 0.050 0.000 0.427 57 L N 4.501 125.808 121.223 0.140 0.000 2.280 57 L HA 0.732 nan 4.340 nan 0.000 0.287 57 L C -2.515 174.511 176.870 0.261 0.000 1.023 57 L CA -1.321 53.618 54.840 0.164 0.000 0.819 57 L CB 2.026 44.165 42.059 0.133 0.000 1.212 57 L HN 0.815 9.144 8.230 0.164 0.000 0.420 58 L N 7.147 128.512 121.223 0.237 0.000 2.275 58 L HA 0.669 nan 4.340 nan 0.000 0.288 58 L C -1.339 175.732 176.870 0.335 0.000 1.046 58 L CA -1.007 54.004 54.840 0.284 0.000 0.805 58 L CB 0.199 42.467 42.059 0.348 0.000 1.193 58 L HN 0.814 9.157 8.230 0.189 0.000 0.426 59 T N -0.937 113.811 114.554 0.324 0.000 2.838 59 T HA 0.672 nan 4.350 nan 0.000 0.292 59 T C -0.257 174.560 174.700 0.196 0.000 1.113 59 T CA -1.942 60.342 62.100 0.306 0.000 1.008 59 T CB 3.240 72.341 68.868 0.389 0.000 1.259 59 T HN 0.466 8.869 8.240 0.273 0.000 0.520 60 S N 0.529 116.309 115.700 0.133 0.000 2.626 60 S HA 0.312 nan 4.470 nan 0.000 0.257 60 S C -0.242 174.359 174.600 0.001 0.000 1.288 60 S CA 0.713 58.921 58.200 0.014 0.000 0.980 60 S CB 0.710 63.896 63.200 -0.023 0.000 0.975 60 S HN 0.307 8.668 8.310 0.160 0.045 0.577 61 D N -0.908 119.441 120.400 -0.084 0.000 2.393 61 D HA -0.028 nan 4.640 nan 0.000 0.246 61 D C -0.158 175.921 176.300 -0.368 0.000 1.275 61 D CA -0.781 53.136 54.000 -0.139 0.000 0.979 61 D CB 1.819 42.552 40.800 -0.112 0.000 1.101 61 D HN -0.270 8.045 8.370 -0.092 0.000 0.505 62 A N 0.002 122.542 122.820 -0.466 0.000 2.386 62 A HA 0.133 nan 4.320 nan 0.000 0.248 62 A C -0.992 176.385 177.584 -0.345 0.000 1.082 62 A CA -0.425 51.187 52.037 -0.708 0.000 0.789 62 A CB -0.624 18.150 19.000 -0.377 0.000 1.025 62 A HN 0.319 8.307 8.150 -0.270 0.000 0.490 63 P HA 0.075 nan 4.420 nan 0.000 0.255 63 P C -0.402 176.727 177.300 -0.285 0.000 1.248 63 P CA 0.312 63.239 63.100 -0.288 0.000 0.807 63 P CB 0.764 32.411 31.700 -0.088 0.000 1.150 64 E N -1.434 118.604 120.200 -0.270 0.000 2.046 64 E HA -0.192 nan 4.350 nan 0.000 0.190 64 E C 0.042 176.650 176.600 0.012 0.000 0.982 64 E CA 0.822 57.161 56.400 -0.102 0.000 0.800 64 E CB 0.114 29.774 29.700 -0.066 0.000 0.756 64 E HN -0.155 7.978 8.360 -0.280 0.059 0.449 65 Y N -5.942 114.386 120.300 0.047 0.000 3.389 65 Y HA -0.403 nan 4.550 nan 0.000 0.213 65 Y C -0.728 175.212 175.900 0.066 0.000 1.272 65 Y CA 0.424 58.565 58.100 0.068 0.000 1.444 65 Y CB -2.566 35.920 38.460 0.043 0.000 1.445 65 Y HN -0.541 7.502 8.280 -0.395 0.000 0.583 66 K N 1.009 121.502 120.400 0.155 0.000 2.383 66 K HA 0.204 nan 4.320 nan 0.000 0.286 66 K C -1.752 174.956 176.600 0.179 0.000 1.051 66 K CA -2.082 54.288 56.287 0.137 0.000 0.974 66 K CB 0.778 33.336 32.500 0.097 0.000 0.968 66 K HN -0.251 8.036 8.250 0.091 0.017 0.475 67 P HA -0.078 nan 4.420 nan 0.000 0.265 67 P C -1.856 175.588 177.300 0.240 0.000 1.193 67 P CA 0.894 64.100 63.100 0.177 0.000 0.765 67 P CB 0.276 32.038 31.700 0.104 0.000 0.823 68 W N 5.874 127.207 121.300 0.055 0.000 3.471 68 W HA 0.152 nan 4.660 nan 0.000 0.230 68 W C -1.898 174.642 176.519 0.035 0.000 1.105 68 W CA -0.136 57.233 57.345 0.040 0.000 1.631 68 W CB 2.777 32.261 29.460 0.040 0.000 0.848 68 W HN 0.901 9.279 8.180 0.331 0.000 0.766 69 A N -4.104 118.719 122.820 0.005 0.000 2.610 69 A HA 0.651 nan 4.320 nan 0.000 0.291 69 A C -3.278 174.297 177.584 -0.015 0.000 1.086 69 A CA -0.218 51.716 52.037 -0.171 0.000 0.677 69 A CB 3.218 21.977 19.000 -0.401 0.000 1.278 69 A HN -0.495 7.784 8.150 0.216 0.000 0.414 70 L N 0.781 121.976 121.223 -0.047 0.000 2.376 70 L HA 0.791 nan 4.340 nan 0.000 0.275 70 L C -2.256 174.606 176.870 -0.013 0.000 0.987 70 L CA -0.811 54.027 54.840 -0.004 0.000 0.828 70 L CB 3.435 45.488 42.059 -0.010 0.000 1.249 70 L HN 0.294 8.464 8.230 -0.100 0.000 0.409 71 V N 7.723 127.646 119.914 0.015 0.000 2.487 71 V HA 0.636 nan 4.120 nan 0.000 0.298 71 V C -1.469 174.636 176.094 0.019 0.000 1.028 71 V CA -1.562 60.746 62.300 0.013 0.000 0.860 71 V CB 2.180 34.021 31.823 0.030 0.000 0.991 71 V HN 1.066 9.278 8.190 0.036 0.000 0.427 72 I N 6.553 127.128 120.570 0.008 0.000 2.362 72 I HA 0.534 nan 4.170 nan 0.000 0.289 72 I C -2.147 173.977 176.117 0.013 0.000 0.994 72 I CA -0.868 60.437 61.300 0.009 0.000 1.158 72 I CB 1.949 39.947 38.000 -0.004 0.000 1.315 72 I HN 0.683 8.893 8.210 0.001 0.000 0.451 73 Q N 7.923 127.737 119.800 0.023 0.000 2.331 73 Q HA 0.600 nan 4.340 nan 0.000 0.267 73 Q C -1.575 174.444 176.000 0.031 0.000 1.006 73 Q CA -1.992 53.827 55.803 0.028 0.000 0.818 73 Q CB 3.736 32.498 28.738 0.039 0.000 1.276 73 Q HN 0.708 8.995 8.270 0.029 0.000 0.450 74 D N 5.004 125.418 120.400 0.024 0.000 2.478 74 D HA 0.286 nan 4.640 nan 0.000 0.269 74 D C 1.522 177.845 176.300 0.039 0.000 1.232 74 D CA -1.310 52.704 54.000 0.025 0.000 1.059 74 D CB 1.034 41.841 40.800 0.012 0.000 1.104 74 D HN 0.596 8.977 8.370 0.019 0.000 0.566 75 S N -1.672 114.052 115.700 0.041 0.000 2.469 75 S HA -0.272 nan 4.470 nan 0.000 0.238 75 S C 1.107 175.727 174.600 0.033 0.000 0.998 75 S CA 2.776 61.004 58.200 0.047 0.000 0.957 75 S CB -0.432 62.797 63.200 0.047 0.000 0.764 75 S HN 0.341 8.671 8.310 0.033 0.000 0.514 76 N N 0.098 118.813 118.700 0.025 0.000 2.412 76 N HA 0.013 nan 4.740 nan 0.000 0.184 76 N C 0.386 175.908 175.510 0.019 0.000 1.101 76 N CA 0.188 53.249 53.050 0.019 0.000 0.881 76 N CB 0.430 38.926 38.487 0.014 0.000 0.969 76 N HN -0.438 8.129 8.380 0.023 -0.173 0.459 77 G N -1.607 107.207 108.800 0.023 0.000 2.176 77 G HA2 -0.460 nan 3.960 nan 0.000 0.232 77 G HA3 -0.460 nan 3.960 nan 0.000 0.232 77 G C -0.687 174.225 174.900 0.020 0.000 0.986 77 G CA -0.140 44.974 45.100 0.023 0.000 0.643 77 G HN -0.353 7.862 8.290 0.027 0.091 0.522 78 E N 1.408 121.618 120.200 0.017 0.000 2.338 78 E HA 0.033 nan 4.350 nan 0.000 0.272 78 E C -1.440 175.168 176.600 0.013 0.000 1.029 78 E CA 0.080 56.487 56.400 0.013 0.000 0.872 78 E CB 1.179 30.884 29.700 0.009 0.000 1.015 78 E HN -0.497 7.973 8.360 0.017 -0.100 0.417 79 N N 1.027 119.734 118.700 0.010 0.000 2.229 79 N HA 0.568 nan 4.740 nan 0.000 0.298 79 N C -1.296 174.215 175.510 0.001 0.000 1.114 79 N CA -1.199 51.856 53.050 0.009 0.000 0.776 79 N CB 3.132 41.629 38.487 0.015 0.000 1.501 79 N HN 0.100 8.486 8.380 0.010 0.000 0.474 80 K N 1.273 121.670 120.400 -0.004 0.000 2.235 80 K HA 0.397 nan 4.320 nan 0.000 0.266 80 K C -1.447 175.141 176.600 -0.020 0.000 0.980 80 K CA -1.109 55.170 56.287 -0.013 0.000 0.849 80 K CB 2.176 34.668 32.500 -0.014 0.000 1.098 80 K HN 0.492 8.742 8.250 -0.001 0.000 0.445 81 I N 2.889 123.440 120.570 -0.033 0.000 2.460 81 I HA 0.460 nan 4.170 nan 0.000 0.298 81 I C -0.981 175.091 176.117 -0.075 0.000 0.989 81 I CA -1.245 60.023 61.300 -0.055 0.000 1.173 81 I CB 1.764 39.725 38.000 -0.065 0.000 1.338 81 I HN 0.372 8.563 8.210 -0.032 0.000 0.456 82 K N 7.155 127.498 120.400 -0.095 0.000 2.545 82 K HA 0.310 nan 4.320 nan 0.000 0.252 82 K C -1.402 175.101 176.600 -0.160 0.000 0.948 82 K CA -1.066 55.159 56.287 -0.103 0.000 0.827 82 K CB 2.742 35.201 32.500 -0.069 0.000 1.128 82 K HN 0.604 8.798 8.250 -0.094 0.000 0.429 83 M N 4.831 124.315 119.600 -0.194 0.000 2.200 83 M HA 0.151 nan 4.480 nan 0.000 0.355 83 M C -0.412 175.782 176.300 -0.177 0.000 1.283 83 M CA -0.615 54.518 55.300 -0.278 0.000 1.124 83 M CB -0.855 31.576 32.600 -0.282 0.000 1.625 83 M HN 0.411 8.606 8.290 -0.158 0.000 0.463 84 L N 0.000 121.121 121.223 -0.170 0.000 2.949 84 L HA 0.000 nan 4.340 nan 0.000 0.249 84 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 84 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 84 L HN 0.000 7.975 8.230 -0.246 0.108 0.502