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 2z0r_1_K DATA FIRST_RESID 3 DATA SEQUENCE PDLSGTWYVL EGDPGEHLVV EALGERLSGI WTSRELAEAF LAHHPHLGXR DATA SEQUENCE VSALESRALK EAYLRALGXL QVEAVXVDYR PGTHRAQVAR VKDLLEEVR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.295 177.300 -0.008 0.000 1.155 3 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 3 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 4 D N 1.304 121.711 120.400 0.012 0.000 2.344 4 D HA 0.198 4.838 4.640 -0.001 0.000 0.253 4 D C -0.016 176.318 176.300 0.056 0.000 1.255 4 D CA 0.078 54.100 54.000 0.037 0.000 0.894 4 D CB 0.334 41.161 40.800 0.046 0.000 1.067 4 D HN -0.119 nan 8.370 nan 0.000 0.492 5 L N 3.297 124.569 121.223 0.082 0.000 2.984 5 L HA 0.175 4.514 4.340 -0.001 0.000 0.246 5 L C 1.679 178.754 176.870 0.341 0.000 1.268 5 L CA 0.064 55.008 54.840 0.173 0.000 1.054 5 L CB -0.161 41.945 42.059 0.078 0.000 1.393 5 L HN 0.468 nan 8.230 nan 0.000 0.532 6 S N -2.849 112.972 115.700 0.201 0.000 2.486 6 S HA 0.211 4.680 4.470 -0.001 0.000 0.220 6 S C 1.265 175.937 174.600 0.120 0.000 1.011 6 S CA 0.223 58.509 58.200 0.143 0.000 0.921 6 S CB 0.006 63.255 63.200 0.082 0.000 0.785 6 S HN 0.316 nan 8.310 nan 0.000 0.517 7 G N 1.187 110.082 108.800 0.158 0.000 2.485 7 G HA2 0.409 4.369 3.960 -0.001 0.000 0.260 7 G HA3 0.409 4.369 3.960 -0.001 0.000 0.260 7 G C -0.509 174.465 174.900 0.124 0.000 1.459 7 G CA -0.416 44.760 45.100 0.128 0.000 1.060 7 G HN 0.274 nan 8.290 nan 0.000 0.546 8 T N 0.942 115.541 114.554 0.074 0.000 2.851 8 T HA 0.200 4.550 4.350 -0.001 0.000 0.298 8 T C -0.715 173.953 174.700 -0.054 0.000 0.977 8 T CA 0.106 62.149 62.100 -0.095 0.000 1.126 8 T CB 0.304 69.041 68.868 -0.218 0.000 0.916 8 T HN 0.266 nan 8.240 nan 0.000 0.529 9 W N 3.245 124.325 121.300 -0.365 0.000 2.272 9 W HA 0.369 5.028 4.660 -0.001 0.000 0.318 9 W C -0.501 175.704 176.519 -0.523 0.000 1.255 9 W CA -1.248 55.912 57.345 -0.309 0.000 1.200 9 W CB -0.257 29.055 29.460 -0.248 0.000 1.170 9 W HN 0.578 nan 8.180 nan 0.000 0.549 10 Y N 2.108 122.525 120.300 0.195 0.000 2.356 10 Y HA 0.455 5.005 4.550 -0.001 0.000 0.334 10 Y C 0.311 176.317 175.900 0.176 0.000 0.958 10 Y CA -0.733 57.454 58.100 0.145 0.000 1.196 10 Y CB 0.832 39.381 38.460 0.149 0.000 1.137 10 Y HN -0.013 nan 8.280 nan 0.000 0.485 11 V N 3.945 123.948 119.914 0.148 0.000 3.177 11 V HA 0.459 4.578 4.120 -0.001 0.000 0.319 11 V C -0.664 175.546 176.094 0.194 0.000 1.125 11 V CA -1.014 61.352 62.300 0.110 0.000 1.029 11 V CB 2.184 33.809 31.823 -0.330 0.000 1.119 11 V HN 0.366 nan 8.190 nan 0.000 0.452 12 L N 1.715 123.103 121.223 0.274 0.000 2.331 12 L HA 0.639 4.978 4.340 -0.001 0.000 0.275 12 L C -0.112 176.948 176.870 0.317 0.000 1.022 12 L CA -0.101 54.887 54.840 0.246 0.000 0.812 12 L CB 1.400 43.613 42.059 0.256 0.000 1.257 12 L HN 0.700 nan 8.230 nan 0.000 0.435 13 E N 0.658 120.981 120.200 0.205 0.000 2.331 13 E HA 0.603 4.952 4.350 -0.001 0.000 0.275 13 E C -0.508 176.132 176.600 0.066 0.000 0.895 13 E CA -0.440 56.045 56.400 0.142 0.000 0.753 13 E CB 2.521 32.307 29.700 0.143 0.000 1.216 13 E HN 0.724 nan 8.360 nan 0.000 0.434 14 G N 1.776 110.579 108.800 0.006 0.000 2.844 14 G HA2 0.136 4.096 3.960 -0.001 0.000 0.204 14 G HA3 0.136 4.096 3.960 -0.001 0.000 0.204 14 G C -0.288 174.607 174.900 -0.008 0.000 1.815 14 G CA -0.142 44.966 45.100 0.014 0.000 0.739 14 G HN 0.395 nan 8.290 nan 0.000 0.807 15 D N 1.780 122.167 120.400 -0.021 0.000 2.344 15 D HA 0.359 4.998 4.640 -0.001 0.000 0.244 15 D C -2.264 174.005 176.300 -0.051 0.000 1.134 15 D CA -0.936 53.051 54.000 -0.022 0.000 0.930 15 D CB 0.809 41.600 40.800 -0.016 0.000 1.175 15 D HN -0.119 nan 8.370 nan 0.000 0.437 16 P HA 0.060 nan 4.420 nan 0.000 0.260 16 P C 0.766 178.020 177.300 -0.076 0.000 1.172 16 P CA 0.904 63.981 63.100 -0.037 0.000 0.760 16 P CB 0.351 32.046 31.700 -0.007 0.000 0.773 17 G N 2.258 110.971 108.800 -0.144 0.000 2.205 17 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 17 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 17 G C 0.189 174.879 174.900 -0.351 0.000 0.980 17 G CA -0.105 44.887 45.100 -0.180 0.000 0.632 17 G HN 0.602 nan 8.290 nan 0.000 0.533 18 E N 0.683 120.673 120.200 -0.350 0.000 2.089 18 E HA 0.463 4.813 4.350 -0.001 0.000 0.284 18 E C 0.475 176.880 176.600 -0.325 0.000 1.023 18 E CA -0.703 55.560 56.400 -0.228 0.000 0.819 18 E CB 0.171 29.816 29.700 -0.093 0.000 1.076 18 E HN 0.465 nan 8.360 nan 0.000 0.396 19 H N 4.458 123.593 119.070 0.108 0.000 2.674 19 H HA 0.145 4.700 4.556 -0.001 0.000 0.274 19 H C -0.424 174.990 175.328 0.144 0.000 1.121 19 H CA -0.455 55.695 56.048 0.171 0.000 1.132 19 H CB 0.434 30.355 29.762 0.266 0.000 1.606 19 H HN 0.496 nan 8.280 nan 0.000 0.558 20 L N 1.214 122.537 121.223 0.168 0.000 2.492 20 L HA -0.202 4.138 4.340 -0.001 0.000 0.668 20 L C -1.530 175.396 176.870 0.095 0.000 1.022 20 L CA 0.067 54.987 54.840 0.134 0.000 1.371 20 L CB -1.003 41.161 42.059 0.174 0.000 2.041 20 L HN -0.070 nan 8.230 nan 0.000 0.953 21 V N 5.406 125.357 119.914 0.062 0.000 2.547 21 V HA 0.818 4.938 4.120 -0.001 0.000 0.299 21 V C 0.133 176.236 176.094 0.016 0.000 1.040 21 V CA -0.421 61.895 62.300 0.026 0.000 0.913 21 V CB 1.969 33.803 31.823 0.019 0.000 0.992 21 V HN 0.455 nan 8.190 nan 0.000 0.449 22 V N 3.526 123.434 119.914 -0.011 0.000 2.680 22 V HA 0.475 4.594 4.120 -0.001 0.000 0.309 22 V C -0.371 175.713 176.094 -0.017 0.000 1.052 22 V CA -0.785 61.509 62.300 -0.011 0.000 0.908 22 V CB 2.160 33.963 31.823 -0.034 0.000 1.001 22 V HN 0.907 nan 8.190 nan 0.000 0.431 23 E N 3.069 123.266 120.200 -0.005 0.000 2.113 23 E HA 0.743 5.092 4.350 -0.001 0.000 0.273 23 E C -0.442 176.156 176.600 -0.003 0.000 0.924 23 E CA -0.311 56.086 56.400 -0.006 0.000 0.764 23 E CB 2.052 31.752 29.700 0.001 0.000 1.104 23 E HN 0.827 nan 8.360 nan 0.000 0.406 24 A N 2.375 125.190 122.820 -0.009 0.000 2.610 24 A HA 0.475 4.795 4.320 -0.001 0.000 0.291 24 A C -0.243 177.337 177.584 -0.006 0.000 1.086 24 A CA -0.822 51.214 52.037 -0.003 0.000 0.677 24 A CB 0.566 19.564 19.000 -0.003 0.000 1.278 24 A HN 0.663 nan 8.150 nan 0.000 0.414 25 L N -0.243 120.981 121.223 0.001 0.000 3.839 25 L HA -0.249 4.091 4.340 -0.001 0.000 0.416 25 L C 1.195 178.062 176.870 -0.004 0.000 1.195 25 L CA 0.739 55.579 54.840 -0.001 0.000 0.946 25 L CB -1.974 40.082 42.059 -0.004 0.000 1.891 25 L HN 2.492 nan 8.230 nan 0.000 0.963 26 G N 0.157 108.955 108.800 -0.003 0.000 2.338 26 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.296 26 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.296 26 G C 0.214 175.109 174.900 -0.009 0.000 1.040 26 G CA 1.115 46.213 45.100 -0.004 0.000 1.004 26 G HN 0.985 nan 8.290 nan 0.000 0.509 27 E N -2.276 117.916 120.200 -0.012 0.000 2.388 27 E HA 0.608 4.958 4.350 -0.001 0.000 0.269 27 E C -0.736 175.850 176.600 -0.022 0.000 1.172 27 E CA -1.423 54.966 56.400 -0.018 0.000 0.887 27 E CB 0.780 30.465 29.700 -0.023 0.000 1.544 27 E HN 0.242 nan 8.360 nan 0.000 0.451 28 R N 0.531 121.014 120.500 -0.029 0.000 2.494 28 R HA 0.589 4.929 4.340 -0.001 0.000 0.305 28 R C -0.898 175.372 176.300 -0.050 0.000 0.959 28 R CA -0.891 55.189 56.100 -0.033 0.000 0.864 28 R CB 1.172 31.456 30.300 -0.026 0.000 1.159 28 R HN 0.277 nan 8.270 nan 0.000 0.446 29 L N 0.372 121.558 121.223 -0.061 0.000 2.309 29 L HA 0.616 4.956 4.340 -0.001 0.000 0.261 29 L C 0.221 177.034 176.870 -0.095 0.000 1.021 29 L CA -0.694 54.092 54.840 -0.091 0.000 0.823 29 L CB 1.492 43.481 42.059 -0.117 0.000 1.366 29 L HN 0.670 nan 8.230 nan 0.000 0.423 30 S N -1.102 114.525 115.700 -0.123 0.000 2.900 30 S HA 0.952 5.421 4.470 -0.001 0.000 0.320 30 S C -0.748 173.722 174.600 -0.217 0.000 1.130 30 S CA 0.040 58.180 58.200 -0.100 0.000 0.863 30 S CB 1.961 65.142 63.200 -0.032 0.000 1.295 30 S HN 0.940 nan 8.310 nan 0.000 0.596 31 G N 0.406 109.068 108.800 -0.229 0.000 2.563 31 G HA2 0.732 4.692 3.960 -0.001 0.000 0.302 31 G HA3 0.732 4.692 3.960 -0.001 0.000 0.302 31 G C -1.851 172.699 174.900 -0.582 0.000 1.301 31 G CA -0.514 44.209 45.100 -0.629 0.000 0.965 31 G HN 0.747 nan 8.290 nan 0.000 0.480 32 I N 0.223 120.239 120.570 -0.923 0.000 2.686 32 I HA 0.638 4.807 4.170 -0.001 0.000 0.295 32 I C -1.368 174.308 176.117 -0.735 0.000 1.114 32 I CA -1.233 59.722 61.300 -0.575 0.000 1.038 32 I CB 2.053 39.717 38.000 -0.561 0.000 1.238 32 I HN 0.472 nan 8.210 nan 0.000 0.420 33 W N 4.727 125.959 121.300 -0.113 0.000 2.936 33 W HA 0.242 4.902 4.660 -0.000 0.000 0.338 33 W C 0.781 177.357 176.519 0.094 0.000 1.121 33 W CA -0.540 56.790 57.345 -0.024 0.000 1.209 33 W CB 2.214 31.680 29.460 0.010 0.000 1.420 33 W HN 0.599 nan 8.180 nan 0.000 0.516 34 T N -1.955 112.767 114.554 0.279 0.000 3.067 34 T HA 0.107 4.457 4.350 -0.001 0.000 0.257 34 T C 0.548 175.453 174.700 0.342 0.000 1.105 34 T CA 0.475 62.740 62.100 0.274 0.000 1.104 34 T CB 0.277 69.227 68.868 0.136 0.000 0.925 34 T HN 0.112 nan 8.240 nan 0.000 0.498 35 S N 0.237 116.048 115.700 0.185 0.000 2.568 35 S HA 0.539 5.009 4.470 -0.001 0.000 0.293 35 S C 0.593 174.817 174.600 -0.628 0.000 1.089 35 S CA -1.008 57.091 58.200 -0.168 0.000 0.945 35 S CB 2.608 65.759 63.200 -0.082 0.000 1.077 35 S HN 0.334 nan 8.310 nan 0.000 0.485 36 R N 0.851 120.679 120.500 -1.119 0.000 2.148 36 R HA 0.010 4.350 4.340 -0.001 0.000 0.223 36 R C 1.559 177.623 176.300 -0.393 0.000 1.088 36 R CA 1.327 56.862 56.100 -0.941 0.000 0.985 36 R CB -0.069 29.799 30.300 -0.720 0.000 0.880 36 R HN 0.620 nan 8.270 nan 0.000 0.451 37 E N 0.591 120.619 120.200 -0.287 0.000 2.072 37 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 37 E C 1.812 178.323 176.600 -0.149 0.000 0.982 37 E CA 1.113 57.413 56.400 -0.166 0.000 0.803 37 E CB -0.105 29.529 29.700 -0.110 0.000 0.755 37 E HN 0.357 nan 8.360 nan 0.000 0.453 38 L N -0.268 120.879 121.223 -0.125 0.000 2.131 38 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 38 L C 2.337 179.014 176.870 -0.321 0.000 1.092 38 L CA 1.143 55.940 54.840 -0.071 0.000 0.759 38 L CB -0.410 41.719 42.059 0.117 0.000 0.903 38 L HN 0.179 nan 8.230 nan 0.000 0.435 39 A N -0.599 121.945 122.820 -0.460 0.000 1.930 39 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 39 A C 2.174 179.471 177.584 -0.479 0.000 1.176 39 A CA 1.102 52.618 52.037 -0.869 0.000 0.632 39 A CB -0.260 18.472 19.000 -0.446 0.000 0.819 39 A HN 0.267 nan 8.150 nan 0.000 0.445 40 E N 0.315 120.356 120.200 -0.264 0.000 2.150 40 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 40 E C 1.983 178.526 176.600 -0.096 0.000 0.985 40 E CA 1.205 57.518 56.400 -0.146 0.000 0.814 40 E CB -0.351 29.282 29.700 -0.112 0.000 0.752 40 E HN 0.497 nan 8.360 nan 0.000 0.466 41 A N -0.242 122.513 122.820 -0.108 0.000 1.873 41 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 41 A C 2.156 179.715 177.584 -0.042 0.000 1.186 41 A CA 1.232 53.234 52.037 -0.058 0.000 0.616 41 A CB -0.901 18.047 19.000 -0.087 0.000 0.823 41 A HN 0.424 nan 8.150 nan 0.000 0.442 42 F N 0.163 119.976 119.950 -0.229 0.000 2.102 42 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 42 F C 1.869 177.701 175.800 0.052 0.000 1.105 42 F CA 1.845 59.774 58.000 -0.118 0.000 1.239 42 F CB -0.227 38.539 39.000 -0.389 0.000 0.991 42 F HN 0.204 nan 8.300 nan 0.000 0.474 43 L N 0.888 122.133 121.223 0.037 0.000 2.083 43 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 43 L C 2.466 179.337 176.870 0.002 0.000 1.083 43 L CA 2.001 56.859 54.840 0.030 0.000 0.752 43 L CB -1.476 40.584 42.059 0.002 0.000 0.899 43 L HN 0.196 nan 8.230 nan 0.000 0.433 44 A N -1.648 121.181 122.820 0.015 0.000 1.972 44 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 44 A C 1.888 179.455 177.584 -0.028 0.000 1.169 44 A CA 1.765 53.806 52.037 0.006 0.000 0.635 44 A CB -0.915 18.115 19.000 0.051 0.000 0.810 44 A HN 0.649 nan 8.150 nan 0.000 0.446 45 H N -1.576 117.388 119.070 -0.177 0.000 2.547 45 H HA 0.158 4.714 4.556 -0.000 0.000 0.266 45 H C -0.406 174.547 175.328 -0.625 0.000 0.988 45 H CA 0.632 56.484 56.048 -0.327 0.000 1.147 45 H CB -0.010 29.566 29.762 -0.310 0.000 1.365 45 H HN 0.665 nan 8.280 nan 0.000 0.589 46 H N -0.926 118.001 119.070 -0.239 0.000 2.379 46 H HA 0.268 4.824 4.556 -0.001 0.000 0.229 46 H C -2.426 172.795 175.328 -0.179 0.000 1.423 46 H CA -1.845 54.067 56.048 -0.226 0.000 1.375 46 H CB 0.627 30.202 29.762 -0.310 0.000 1.592 46 H HN 0.209 nan 8.280 nan 0.000 0.507 47 P HA 0.191 nan 4.420 nan 0.000 0.279 47 P C -0.226 176.868 177.300 -0.344 0.000 1.276 47 P CA -0.431 62.443 63.100 -0.376 0.000 0.801 47 P CB 0.783 32.072 31.700 -0.685 0.000 1.127 48 H N -2.643 116.435 119.070 0.013 0.000 3.080 48 H HA -0.133 4.422 4.556 -0.001 0.000 0.254 48 H C 0.290 175.637 175.328 0.032 0.000 1.179 48 H CA 0.121 56.179 56.048 0.016 0.000 1.144 48 H CB -2.333 27.432 29.762 0.005 0.000 1.261 48 H HN 0.190 nan 8.280 nan 0.000 0.333 49 L N -0.027 121.261 121.223 0.109 0.000 2.693 49 L HA 0.330 4.670 4.340 -0.001 0.000 0.235 49 L C 1.615 178.534 176.870 0.082 0.000 1.127 49 L CA 0.285 55.187 54.840 0.103 0.000 0.914 49 L CB 0.546 42.674 42.059 0.115 0.000 1.193 49 L HN 0.551 nan 8.230 nan 0.000 0.502 53 V N 1.888 121.833 119.914 0.053 0.000 2.432 53 V HA 0.426 4.546 4.120 -0.001 0.000 0.275 53 V C -0.191 175.968 176.094 0.109 0.000 1.043 53 V CA -0.197 62.148 62.300 0.075 0.000 0.925 53 V CB 1.445 33.293 31.823 0.041 0.000 0.985 53 V HN 0.742 nan 8.190 nan 0.000 0.466 54 S N 3.236 119.010 115.700 0.123 0.000 2.503 54 S HA 0.791 5.261 4.470 -0.001 0.000 0.301 54 S C -0.005 174.633 174.600 0.064 0.000 1.087 54 S CA -0.497 57.760 58.200 0.095 0.000 1.042 54 S CB 1.835 65.082 63.200 0.079 0.000 1.043 54 S HN 1.000 nan 8.310 nan 0.000 0.489 55 A N 2.885 125.717 122.820 0.020 0.000 2.301 55 A HA 0.723 5.042 4.320 -0.001 0.000 0.312 55 A C -0.684 176.783 177.584 -0.194 0.000 1.182 55 A CA -0.583 51.345 52.037 -0.182 0.000 0.826 55 A CB 0.026 18.957 19.000 -0.114 0.000 1.134 55 A HN 0.817 nan 8.150 nan 0.000 0.501 56 L N 3.069 124.124 121.223 -0.279 0.000 2.356 56 L HA 0.324 4.663 4.340 -0.001 0.000 0.264 56 L C 1.250 177.945 176.870 -0.291 0.000 1.029 56 L CA -0.203 54.495 54.840 -0.237 0.000 0.897 56 L CB 1.151 43.069 42.059 -0.235 0.000 1.256 56 L HN 1.046 nan 8.230 nan 0.000 0.444 57 E N 1.367 121.432 120.200 -0.225 0.000 2.086 57 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 57 E C 0.897 177.371 176.600 -0.209 0.000 0.975 57 E CA 0.305 56.586 56.400 -0.198 0.000 0.813 57 E CB 0.522 30.149 29.700 -0.121 0.000 0.768 57 E HN 0.501 nan 8.360 nan 0.000 0.457 58 S N -0.173 115.418 115.700 -0.183 0.000 2.585 58 S HA 0.128 4.598 4.470 -0.001 0.000 0.273 58 S C 1.037 175.496 174.600 -0.234 0.000 1.339 58 S CA -0.401 57.698 58.200 -0.169 0.000 1.028 58 S CB 0.986 64.116 63.200 -0.117 0.000 0.906 58 S HN 0.217 nan 8.310 nan 0.000 0.528 59 R N 2.138 122.519 120.500 -0.199 0.000 2.090 59 R HA -0.007 4.332 4.340 -0.001 0.000 0.228 59 R C 2.413 178.604 176.300 -0.182 0.000 1.110 59 R CA 1.259 57.224 56.100 -0.225 0.000 0.973 59 R CB -0.589 29.616 30.300 -0.157 0.000 0.869 59 R HN 0.745 nan 8.270 nan 0.000 0.440 60 A N 1.012 123.757 122.820 -0.125 0.000 1.972 60 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 60 A C 2.050 179.585 177.584 -0.080 0.000 1.169 60 A CA 1.047 53.033 52.037 -0.085 0.000 0.635 60 A CB -0.325 18.639 19.000 -0.060 0.000 0.810 60 A HN 0.178 nan 8.150 nan 0.000 0.446 61 L N -1.229 119.928 121.223 -0.109 0.000 2.270 61 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 61 L C 2.421 179.234 176.870 -0.095 0.000 1.104 61 L CA 0.995 55.784 54.840 -0.084 0.000 0.804 61 L CB -0.269 41.730 42.059 -0.099 0.000 0.937 61 L HN 0.349 nan 8.230 nan 0.000 0.450 62 K N -0.025 120.236 120.400 -0.231 0.000 2.062 62 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 62 K C 1.963 178.531 176.600 -0.054 0.000 1.051 62 K CA 1.057 57.154 56.287 -0.316 0.000 0.941 62 K CB 0.007 31.931 32.500 -0.960 0.000 0.719 62 K HN 0.240 nan 8.250 nan 0.000 0.440 63 E N 0.977 121.125 120.200 -0.087 0.000 2.072 63 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 63 E C 1.960 178.576 176.600 0.026 0.000 0.985 63 E CA 0.995 57.385 56.400 -0.017 0.000 0.801 63 E CB -0.018 29.657 29.700 -0.042 0.000 0.750 63 E HN 0.289 nan 8.360 nan 0.000 0.452 64 A N 0.448 123.286 122.820 0.030 0.000 1.933 64 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 64 A C 2.040 179.684 177.584 0.100 0.000 1.175 64 A CA 1.562 53.631 52.037 0.054 0.000 0.628 64 A CB -0.915 18.116 19.000 0.053 0.000 0.814 64 A HN 0.604 nan 8.150 nan 0.000 0.444 65 Y N 0.594 120.885 120.300 -0.015 0.000 2.145 65 Y HA -0.147 4.403 4.550 -0.001 0.000 0.286 65 Y C 1.884 177.761 175.900 -0.039 0.000 1.145 65 Y CA 1.841 59.907 58.100 -0.056 0.000 1.148 65 Y CB -0.387 38.025 38.460 -0.080 0.000 0.981 65 Y HN 0.202 nan 8.280 nan 0.000 0.507 66 L N -0.037 121.152 121.223 -0.056 0.000 2.083 66 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 66 L C 2.559 179.358 176.870 -0.119 0.000 1.083 66 L CA 1.473 56.232 54.840 -0.135 0.000 0.752 66 L CB -0.510 41.585 42.059 0.059 0.000 0.899 66 L HN 0.161 nan 8.230 nan 0.000 0.433 67 R N -0.204 120.265 120.500 -0.051 0.000 2.148 67 R HA -0.029 4.310 4.340 -0.001 0.000 0.223 67 R C 2.386 178.664 176.300 -0.036 0.000 1.088 67 R CA 0.961 57.041 56.100 -0.033 0.000 0.985 67 R CB -0.269 30.027 30.300 -0.007 0.000 0.880 67 R HN 0.328 nan 8.270 nan 0.000 0.451 68 A N 1.257 124.054 122.820 -0.038 0.000 1.897 68 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 68 A C 2.115 179.676 177.584 -0.040 0.000 1.181 68 A CA 0.890 52.931 52.037 0.006 0.000 0.620 68 A CB -0.356 18.716 19.000 0.119 0.000 0.821 68 A HN 0.145 nan 8.150 nan 0.000 0.443 69 L N -0.343 120.783 121.223 -0.162 0.000 2.093 69 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 69 L C 1.978 178.786 176.870 -0.103 0.000 1.085 69 L CA 0.367 55.100 54.840 -0.178 0.000 0.755 69 L CB -1.033 40.816 42.059 -0.351 0.000 0.904 69 L HN 0.480 nan 8.230 nan 0.000 0.435 73 Q N -0.292 119.494 119.800 -0.024 0.000 2.479 73 Q HA -0.110 4.230 4.340 -0.001 0.000 0.282 73 Q C -0.196 175.785 176.000 -0.031 0.000 1.279 73 Q CA 0.476 56.264 55.803 -0.024 0.000 0.815 73 Q CB -2.242 26.486 28.738 -0.017 0.000 1.204 73 Q HN 0.207 nan 8.270 nan 0.000 0.444 74 V N 1.967 121.854 119.914 -0.045 0.000 2.350 74 V HA 0.070 4.190 4.120 -0.001 0.000 0.276 74 V C 1.618 177.674 176.094 -0.062 0.000 1.028 74 V CA -0.141 62.125 62.300 -0.056 0.000 0.860 74 V CB 1.458 33.235 31.823 -0.077 0.000 0.990 74 V HN 0.286 nan 8.190 nan 0.000 0.453 75 E N 4.078 124.245 120.200 -0.054 0.000 2.107 75 E HA 0.111 4.461 4.350 -0.001 0.000 0.191 75 E C 0.710 177.273 176.600 -0.062 0.000 0.982 75 E CA 1.114 57.484 56.400 -0.050 0.000 0.809 75 E CB 0.430 30.106 29.700 -0.040 0.000 0.756 75 E HN 0.685 nan 8.360 nan 0.000 0.459 76 A N 0.515 123.289 122.820 -0.077 0.000 2.588 76 A HA 0.586 4.906 4.320 -0.001 0.000 0.290 76 A C -0.627 176.882 177.584 -0.125 0.000 1.136 76 A CA -0.276 51.705 52.037 -0.094 0.000 0.681 76 A CB 1.452 20.402 19.000 -0.082 0.000 1.282 76 A HN 0.160 nan 8.150 nan 0.000 0.421 80 D N 2.139 122.199 120.400 -0.567 0.000 2.718 80 D HA -0.216 4.424 4.640 -0.001 0.000 0.242 80 D C -0.329 175.945 176.300 -0.044 0.000 1.123 80 D CA 0.874 54.726 54.000 -0.246 0.000 0.690 80 D CB -0.659 40.122 40.800 -0.031 0.000 1.059 80 D HN 0.709 nan 8.370 nan 0.000 0.429 81 Y N 1.502 121.655 120.300 -0.245 0.000 2.677 81 Y HA 0.076 4.626 4.550 -0.001 0.000 0.335 81 Y C 1.222 177.300 175.900 0.297 0.000 1.162 81 Y CA 0.264 58.367 58.100 0.005 0.000 1.483 81 Y CB 0.400 38.803 38.460 -0.094 0.000 1.209 81 Y HN 0.162 nan 8.280 nan 0.000 0.528 82 R N 5.519 125.900 120.500 -0.199 0.000 2.888 82 R HA 0.584 4.923 4.340 -0.001 0.000 0.266 82 R C -2.372 173.772 176.300 -0.260 0.000 1.020 82 R CA -1.897 54.149 56.100 -0.091 0.000 0.963 82 R CB 0.855 31.117 30.300 -0.064 0.000 1.197 82 R HN 0.331 nan 8.270 nan 0.000 0.481 83 P HA -0.192 nan 4.420 nan 0.000 0.214 83 P C 0.221 177.439 177.300 -0.137 0.000 1.164 83 P CA 1.862 64.907 63.100 -0.091 0.000 0.942 83 P CB -0.227 31.440 31.700 -0.055 0.000 0.791 84 G N -1.588 107.130 108.800 -0.135 0.000 2.478 84 G HA2 0.563 4.522 3.960 -0.001 0.000 0.317 84 G HA3 0.563 4.522 3.960 -0.001 0.000 0.317 84 G C -1.098 173.671 174.900 -0.219 0.000 1.259 84 G CA -0.126 44.890 45.100 -0.139 0.000 0.933 84 G HN -0.006 nan 8.290 nan 0.000 0.478 85 T N 1.049 115.451 114.554 -0.253 0.000 2.900 85 T HA 0.338 4.688 4.350 -0.001 0.000 0.303 85 T C 0.807 175.318 174.700 -0.315 0.000 1.142 85 T CA -0.697 61.155 62.100 -0.412 0.000 1.007 85 T CB 1.654 70.303 68.868 -0.365 0.000 1.156 85 T HN 0.586 nan 8.240 nan 0.000 0.490 86 H N 1.962 121.011 119.070 -0.035 0.000 2.253 86 H HA 0.079 4.635 4.556 -0.001 0.000 0.296 86 H C 0.743 176.059 175.328 -0.019 0.000 1.074 86 H CA 1.073 57.108 56.048 -0.022 0.000 1.263 86 H CB 0.158 29.909 29.762 -0.019 0.000 1.363 86 H HN 0.353 nan 8.280 nan 0.000 0.489 87 R N -0.776 119.772 120.500 0.080 0.000 2.795 87 R HA 0.686 5.025 4.340 -0.001 0.000 0.268 87 R C -1.109 175.193 176.300 0.004 0.000 1.041 87 R CA -0.646 55.477 56.100 0.039 0.000 0.927 87 R CB 2.109 32.443 30.300 0.056 0.000 1.235 87 R HN 0.256 nan 8.270 nan 0.000 0.463 88 A N 0.923 123.751 122.820 0.012 0.000 2.312 88 A HA 0.339 4.659 4.320 -0.001 0.000 0.326 88 A C -0.684 176.895 177.584 -0.008 0.000 1.172 88 A CA -0.623 51.421 52.037 0.011 0.000 0.821 88 A CB 0.877 19.914 19.000 0.062 0.000 1.166 88 A HN 0.594 nan 8.150 nan 0.000 0.493 89 Q N 1.641 121.420 119.800 -0.035 0.000 2.441 89 Q HA 0.350 4.690 4.340 -0.001 0.000 0.234 89 Q C -1.013 174.933 176.000 -0.091 0.000 1.078 89 Q CA -0.291 55.475 55.803 -0.062 0.000 0.907 89 Q CB 0.930 29.617 28.738 -0.085 0.000 1.269 89 Q HN 0.418 nan 8.270 nan 0.000 0.502 90 V N 2.183 122.055 119.914 -0.071 0.000 2.334 90 V HA 0.432 4.552 4.120 -0.001 0.000 0.267 90 V C 0.143 176.184 176.094 -0.088 0.000 1.040 90 V CA -0.580 61.670 62.300 -0.083 0.000 0.866 90 V CB 0.778 32.567 31.823 -0.056 0.000 1.019 90 V HN 0.723 nan 8.190 nan 0.000 0.468 91 A N 5.577 128.325 122.820 -0.120 0.000 2.290 91 A HA 0.620 4.940 4.320 -0.001 0.000 0.310 91 A C 0.275 177.805 177.584 -0.090 0.000 1.202 91 A CA -0.673 51.300 52.037 -0.108 0.000 0.837 91 A CB 0.500 19.409 19.000 -0.151 0.000 1.139 91 A HN 0.781 nan 8.150 nan 0.000 0.509 92 R N 2.248 122.712 120.500 -0.060 0.000 2.491 92 R HA 0.211 4.550 4.340 -0.001 0.000 0.283 92 R C 0.759 177.035 176.300 -0.041 0.000 1.072 92 R CA -0.188 55.885 56.100 -0.046 0.000 1.048 92 R CB 0.726 31.008 30.300 -0.030 0.000 0.983 92 R HN 0.574 nan 8.270 nan 0.000 0.450 93 V N 4.910 124.797 119.914 -0.045 0.000 2.427 93 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 93 V C 2.084 178.173 176.094 -0.008 0.000 1.051 93 V CA 1.707 63.985 62.300 -0.036 0.000 1.048 93 V CB -0.333 31.454 31.823 -0.060 0.000 0.666 93 V HN 0.784 nan 8.190 nan 0.000 0.456 94 K N -0.049 120.343 120.400 -0.012 0.000 2.032 94 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 94 K C 1.855 178.461 176.600 0.010 0.000 1.048 94 K CA 1.786 58.071 56.287 -0.003 0.000 0.927 94 K CB -0.380 32.116 32.500 -0.007 0.000 0.712 94 K HN 0.477 nan 8.250 nan 0.000 0.441 95 D N 0.965 121.369 120.400 0.008 0.000 2.219 95 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 95 D C 1.918 178.244 176.300 0.044 0.000 0.970 95 D CA 0.843 54.853 54.000 0.017 0.000 0.851 95 D CB -0.074 40.729 40.800 0.005 0.000 0.943 95 D HN 0.168 nan 8.370 nan 0.000 0.488 96 L N 0.173 121.433 121.223 0.061 0.000 2.179 96 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 96 L C 2.487 179.451 176.870 0.157 0.000 1.096 96 L CA 0.277 55.205 54.840 0.147 0.000 0.779 96 L CB -0.085 42.081 42.059 0.177 0.000 0.922 96 L HN 0.042 nan 8.230 nan 0.000 0.443 97 L N -0.243 121.034 121.223 0.091 0.000 2.005 97 L HA -0.218 4.121 4.340 -0.001 0.000 0.207 97 L C 2.555 179.448 176.870 0.038 0.000 1.072 97 L CA 1.462 56.337 54.840 0.059 0.000 0.744 97 L CB -0.200 41.877 42.059 0.029 0.000 0.895 97 L HN 0.293 nan 8.230 nan 0.000 0.433 98 E N -0.199 120.020 120.200 0.032 0.000 2.070 98 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 98 E C 1.950 178.564 176.600 0.023 0.000 1.004 98 E CA 1.769 58.182 56.400 0.021 0.000 0.805 98 E CB -0.107 29.603 29.700 0.017 0.000 0.744 98 E HN 0.566 nan 8.360 nan 0.000 0.451 99 E N 0.323 120.547 120.200 0.041 0.000 2.038 99 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 99 E C 2.238 178.852 176.600 0.023 0.000 1.000 99 E CA 1.406 57.832 56.400 0.044 0.000 0.803 99 E CB -0.070 29.678 29.700 0.080 0.000 0.750 99 E HN 0.077 nan 8.360 nan 0.000 0.448 100 V N 1.343 121.269 119.914 0.020 0.000 2.515 100 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 100 V C 1.375 177.444 176.094 -0.043 0.000 1.058 100 V CA 1.267 63.541 62.300 -0.043 0.000 1.064 100 V CB -0.503 31.265 31.823 -0.092 0.000 0.675 100 V HN 0.152 nan 8.190 nan 0.000 0.461 101 R N 0.000 120.489 120.500 -0.019 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 101 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 101 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535