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 1i71_1_A DATA FIRST_RESID 0 DATA SEQUENCE DcYHGDGQSY RGSFSTTVTG RTcQSWSSMT PHWHQRTTEY YPNGGLTRNY DATA SEQUENCE cRNPDAEIRP WcYTMDPSVR WEYcNLTQcP VME 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.241 176.300 -0.099 0.000 2.045 0 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 0 D CB 0.000 40.852 40.800 0.087 0.000 0.688 1 c N 0.016 118.599 118.600 -0.028 0.000 3.320 1 c HA 0.964 5.533 4.570 -0.001 0.000 0.335 1 c C -1.470 172.602 174.090 -0.029 0.000 1.430 1 c CA -1.036 55.208 56.329 -0.143 0.000 1.271 1 c CB 0.283 42.646 42.510 -0.245 0.000 1.609 1 c HN 0.632 nan 8.230 nan 0.000 0.457 2 Y N -1.225 118.945 120.300 -0.217 0.000 2.633 2 Y HA 0.821 5.371 4.550 -0.001 0.000 0.339 2 Y C -0.391 175.390 175.900 -0.198 0.000 1.045 2 Y CA -1.046 56.994 58.100 -0.099 0.000 1.098 2 Y CB 0.883 39.232 38.460 -0.185 0.000 1.296 2 Y HN 0.812 nan 8.280 nan 0.000 0.494 3 H N 0.719 119.892 119.070 0.172 0.000 2.469 3 H HA 0.456 5.011 4.556 -0.001 0.000 0.342 3 H C 0.700 176.131 175.328 0.172 0.000 1.115 3 H CA 0.096 56.185 56.048 0.069 0.000 1.204 3 H CB 1.485 31.288 29.762 0.068 0.000 1.492 3 H HN 1.123 nan 8.280 nan 0.000 0.499 4 G N 3.441 112.355 108.800 0.190 0.000 2.622 4 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.307 4 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.307 4 G C 0.749 175.813 174.900 0.273 0.000 1.226 4 G CA 0.795 46.005 45.100 0.184 0.000 0.997 4 G HN 0.739 nan 8.290 nan 0.000 0.551 5 D N 1.574 122.101 120.400 0.210 0.000 2.328 5 D HA 0.377 5.017 4.640 -0.001 0.000 0.226 5 D C 1.776 178.141 176.300 0.107 0.000 1.066 5 D CA 1.140 55.239 54.000 0.164 0.000 0.861 5 D CB -0.425 40.440 40.800 0.109 0.000 0.912 5 D HN 2.209 nan 8.370 nan 0.000 0.521 6 G N 0.601 109.531 108.800 0.216 0.000 2.162 6 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.260 6 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.260 6 G C 0.982 175.959 174.900 0.130 0.000 0.976 6 G CA 0.482 45.658 45.100 0.127 0.000 0.655 6 G HN 0.435 nan 8.290 nan 0.000 0.533 7 Q N 0.264 120.137 119.800 0.122 0.000 2.234 7 Q HA -0.075 4.265 4.340 -0.001 0.000 0.206 7 Q C 2.724 178.780 176.000 0.092 0.000 0.980 7 Q CA 1.879 57.737 55.803 0.091 0.000 0.869 7 Q CB -0.150 28.638 28.738 0.084 0.000 0.912 7 Q HN 0.906 nan 8.270 nan 0.000 0.436 8 S N -1.090 114.689 115.700 0.131 0.000 2.558 8 S HA -0.045 4.425 4.470 -0.001 0.000 0.217 8 S C 0.345 175.027 174.600 0.138 0.000 0.975 8 S CA -0.525 57.741 58.200 0.109 0.000 0.912 8 S CB -0.210 63.050 63.200 0.100 0.000 0.776 8 S HN 0.317 nan 8.310 nan 0.000 0.526 9 Y N 3.297 123.639 120.300 0.071 0.000 2.632 9 Y HA 0.301 4.850 4.550 -0.001 0.000 0.329 9 Y C 0.836 176.754 175.900 0.029 0.000 1.174 9 Y CA -0.220 57.925 58.100 0.075 0.000 1.469 9 Y CB 0.371 38.878 38.460 0.079 0.000 1.242 9 Y HN 0.022 nan 8.280 nan 0.000 0.540 10 R N 4.672 124.800 120.500 -0.619 0.000 2.642 10 R HA 0.240 4.579 4.340 -0.001 0.000 0.435 10 R C 0.435 176.338 176.300 -0.663 0.000 1.046 10 R CA 0.225 56.035 56.100 -0.484 0.000 1.103 10 R CB 0.405 30.578 30.300 -0.212 0.000 1.425 10 R HN 0.881 nan 8.270 nan 0.000 0.586 11 G N 0.245 108.209 108.800 -1.393 0.000 2.588 11 G HA2 0.106 4.065 3.960 -0.001 0.000 0.278 11 G HA3 0.106 4.065 3.960 -0.001 0.000 0.278 11 G C 0.609 175.157 174.900 -0.587 0.000 1.307 11 G CA -0.115 44.508 45.100 -0.795 0.000 1.016 11 G HN 0.168 nan 8.290 nan 0.000 0.503 12 S N -1.449 113.971 115.700 -0.465 0.000 2.568 12 S HA 0.261 4.730 4.470 -0.001 0.000 0.232 12 S C 0.198 174.626 174.600 -0.286 0.000 0.975 12 S CA -0.584 57.021 58.200 -0.991 0.000 0.949 12 S CB -0.213 62.522 63.200 -0.775 0.000 0.829 12 S HN 0.318 nan 8.310 nan 0.000 0.479 13 F N 4.082 124.032 119.950 0.000 0.000 2.518 13 F HA 0.423 4.949 4.527 -0.001 0.000 0.359 13 F C 0.985 176.894 175.800 0.182 0.000 1.118 13 F CA 0.298 58.367 58.000 0.115 0.000 1.287 13 F CB 1.013 40.100 39.000 0.146 0.000 1.132 13 F HN 0.278 nan 8.300 nan 0.000 0.587 14 S N 1.122 116.627 115.700 -0.325 0.000 2.949 14 S HA 0.277 4.747 4.470 -0.001 0.000 0.246 14 S C -0.466 173.992 174.600 -0.237 0.000 0.899 14 S CA -0.502 57.639 58.200 -0.099 0.000 1.091 14 S CB -0.240 62.993 63.200 0.055 0.000 1.199 14 S HN 0.493 nan 8.310 nan 0.000 0.507 15 T N 2.792 117.092 114.554 -0.423 0.000 2.861 15 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 15 T C 0.209 174.967 174.700 0.097 0.000 1.003 15 T CA -0.439 61.538 62.100 -0.206 0.000 0.977 15 T CB 1.841 70.507 68.868 -0.337 0.000 0.996 15 T HN 0.519 nan 8.240 nan 0.000 0.448 16 T N -1.133 113.475 114.554 0.089 0.000 2.788 16 T HA 0.292 4.641 4.350 -0.001 0.000 0.280 16 T C 1.877 176.664 174.700 0.146 0.000 0.984 16 T CA -0.291 61.889 62.100 0.134 0.000 0.972 16 T CB 0.473 69.385 68.868 0.074 0.000 1.039 16 T HN 0.462 nan 8.240 nan 0.000 0.530 17 V N -1.172 118.824 119.914 0.137 0.000 2.867 17 V HA -0.003 4.116 4.120 -0.001 0.000 0.260 17 V C 1.959 178.097 176.094 0.073 0.000 1.099 17 V CA 1.693 64.061 62.300 0.113 0.000 1.122 17 V CB -2.093 29.794 31.823 0.108 0.000 0.708 17 V HN 1.100 nan 8.190 nan 0.000 0.490 18 T N -3.588 110.998 114.554 0.053 0.000 3.134 18 T HA 0.541 4.890 4.350 -0.001 0.000 0.260 18 T C 1.488 176.208 174.700 0.033 0.000 1.027 18 T CA 0.572 62.691 62.100 0.032 0.000 0.913 18 T CB 0.334 69.208 68.868 0.010 0.000 1.046 18 T HN 1.466 nan 8.240 nan 0.000 0.553 19 G N 1.838 110.667 108.800 0.048 0.000 2.159 19 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.256 19 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.256 19 G C 0.168 175.077 174.900 0.015 0.000 0.977 19 G CA -0.245 44.877 45.100 0.036 0.000 0.652 19 G HN 0.666 nan 8.290 nan 0.000 0.531 20 R N 0.352 120.862 120.500 0.017 0.000 2.615 20 R HA 0.511 4.850 4.340 -0.001 0.000 0.270 20 R C 0.177 176.473 176.300 -0.006 0.000 1.081 20 R CA 0.188 56.293 56.100 0.008 0.000 1.154 20 R CB 0.470 30.780 30.300 0.016 0.000 1.063 20 R HN 0.158 nan 8.270 nan 0.000 0.519 21 T N 1.482 116.027 114.554 -0.014 0.000 2.845 21 T HA 0.145 4.494 4.350 -0.001 0.000 0.288 21 T C 0.185 174.865 174.700 -0.034 0.000 0.980 21 T CA -0.483 61.595 62.100 -0.036 0.000 1.071 21 T CB 0.652 69.498 68.868 -0.036 0.000 0.941 21 T HN 0.522 nan 8.240 nan 0.000 0.487 22 c N 3.185 121.750 118.600 -0.059 0.000 2.652 22 c HA 0.240 4.809 4.570 -0.001 0.000 0.412 22 c C 1.003 175.012 174.090 -0.135 0.000 1.294 22 c CA -0.559 55.710 56.329 -0.100 0.000 2.127 22 c CB -0.287 42.146 42.510 -0.127 0.000 2.691 22 c HN 0.805 nan 8.230 nan 0.000 0.615 23 Q N 1.804 121.501 119.800 -0.172 0.000 2.259 23 Q HA 0.252 4.591 4.340 -0.001 0.000 0.249 23 Q C 0.225 176.030 176.000 -0.325 0.000 0.914 23 Q CA -0.084 55.621 55.803 -0.163 0.000 0.904 23 Q CB 0.903 29.610 28.738 -0.051 0.000 1.213 23 Q HN 0.849 nan 8.270 nan 0.000 0.428 24 S N 2.863 118.441 115.700 -0.204 0.000 2.549 24 S HA -0.040 4.429 4.470 -0.001 0.000 0.286 24 S C 0.268 174.780 174.600 -0.147 0.000 1.314 24 S CA -0.149 57.941 58.200 -0.183 0.000 1.062 24 S CB 0.254 63.410 63.200 -0.073 0.000 0.865 24 S HN 0.737 nan 8.310 nan 0.000 0.498 25 W N 2.665 123.964 121.300 -0.002 0.000 2.465 25 W HA -0.031 4.628 4.660 -0.001 0.000 0.268 25 W C 2.539 179.137 176.519 0.132 0.000 1.242 25 W CA 0.679 58.068 57.345 0.072 0.000 1.248 25 W CB -0.336 29.120 29.460 -0.006 0.000 1.118 25 W HN 0.898 nan 8.180 nan 0.000 0.587 26 S N -1.775 114.052 115.700 0.211 0.000 2.593 26 S HA 0.120 4.589 4.470 -0.001 0.000 0.217 26 S C 0.804 175.426 174.600 0.036 0.000 0.966 26 S CA -0.066 58.189 58.200 0.091 0.000 0.914 26 S CB -0.030 63.196 63.200 0.043 0.000 0.776 26 S HN -0.016 nan 8.310 nan 0.000 0.523 27 S N 0.561 116.299 115.700 0.063 0.000 2.617 27 S HA 0.579 5.048 4.470 -0.001 0.000 0.283 27 S C 0.493 175.112 174.600 0.032 0.000 1.189 27 S CA -0.771 57.445 58.200 0.026 0.000 1.036 27 S CB 0.753 63.959 63.200 0.011 0.000 1.014 27 S HN 0.272 nan 8.310 nan 0.000 0.522 28 M N 2.822 122.417 119.600 -0.008 0.000 2.404 28 M HA 0.233 4.712 4.480 -0.001 0.000 0.271 28 M C -0.242 176.093 176.300 0.059 0.000 1.128 28 M CA 0.179 55.474 55.300 -0.009 0.000 0.982 28 M CB -0.320 32.302 32.600 0.037 0.000 1.445 28 M HN 0.505 nan 8.290 nan 0.000 0.495 29 T N 2.007 116.573 114.554 0.020 0.000 2.861 29 T HA 0.374 4.723 4.350 -0.001 0.000 0.287 29 T C -1.957 172.704 174.700 -0.064 0.000 1.003 29 T CA -0.876 61.209 62.100 -0.025 0.000 0.977 29 T CB 2.724 71.581 68.868 -0.018 0.000 0.996 29 T HN 0.020 nan 8.240 nan 0.000 0.448 30 P HA 0.041 nan 4.420 nan 0.000 0.245 30 P C -0.388 176.634 177.300 -0.462 0.000 1.212 30 P CA 0.338 63.243 63.100 -0.325 0.000 0.774 30 P CB 0.070 31.516 31.700 -0.423 0.000 0.999 31 H N -1.285 117.823 119.070 0.063 0.000 2.505 31 H HA 0.320 4.875 4.556 -0.002 0.000 0.338 31 H C -0.921 174.454 175.328 0.077 0.000 1.057 31 H CA -0.745 55.346 56.048 0.072 0.000 1.202 31 H CB 0.641 30.425 29.762 0.037 0.000 1.466 31 H HN 0.025 nan 8.280 nan 0.000 0.499 32 W N 6.847 128.192 121.300 0.076 0.000 2.238 32 W HA 0.230 4.891 4.660 0.002 0.000 0.321 32 W C -0.434 176.091 176.519 0.010 0.000 1.293 32 W CA 0.349 57.704 57.345 0.016 0.000 1.204 32 W CB 0.386 29.852 29.460 0.009 0.000 1.167 32 W HN 0.708 nan 8.180 nan 0.000 0.553 33 H N 2.307 120.731 119.070 -1.077 0.000 2.932 33 H HA 0.225 4.780 4.556 -0.002 0.000 0.307 33 H C -1.185 173.587 175.328 -0.927 0.000 1.391 33 H CA -0.851 54.648 56.048 -0.915 0.000 1.130 33 H CB 1.031 30.313 29.762 -0.801 0.000 1.836 33 H HN 0.576 nan 8.280 nan 0.000 0.522 34 Q N 0.191 119.779 119.800 -0.353 0.000 2.135 34 Q HA 0.231 4.570 4.340 -0.001 0.000 0.231 34 Q C -0.334 175.920 176.000 0.424 0.000 0.817 34 Q CA -0.235 55.543 55.803 -0.043 0.000 1.073 34 Q CB 0.848 29.558 28.738 -0.048 0.000 1.176 34 Q HN 0.204 nan 8.270 nan 0.000 0.478 35 R N 1.754 122.613 120.500 0.599 0.000 3.235 35 R HA 0.131 4.470 4.340 -0.001 0.000 0.232 35 R C -0.270 176.276 176.300 0.409 0.000 1.475 35 R CA 0.193 56.546 56.100 0.421 0.000 1.405 35 R CB -0.007 30.528 30.300 0.391 0.000 1.266 35 R HN 0.156 nan 8.270 nan 0.000 0.650 36 T N -3.853 110.897 114.554 0.325 0.000 2.942 36 T HA 0.211 4.560 4.350 -0.001 0.000 0.289 36 T C 1.504 176.246 174.700 0.069 0.000 1.044 36 T CA -0.407 61.771 62.100 0.130 0.000 1.023 36 T CB 1.630 70.454 68.868 -0.073 0.000 1.123 36 T HN 0.331 nan 8.240 nan 0.000 0.512 37 T N -1.789 112.755 114.554 -0.016 0.000 2.849 37 T HA -0.171 4.178 4.350 -0.001 0.000 0.270 37 T C 1.530 176.194 174.700 -0.060 0.000 1.066 37 T CA 1.590 63.670 62.100 -0.033 0.000 1.130 37 T CB -0.622 68.217 68.868 -0.048 0.000 0.864 37 T HN 0.830 nan 8.240 nan 0.000 0.481 38 E N 0.405 120.496 120.200 -0.182 0.000 2.077 38 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 38 E C 1.717 178.203 176.600 -0.190 0.000 0.989 38 E CA 1.088 57.321 56.400 -0.278 0.000 0.800 38 E CB -0.311 29.065 29.700 -0.541 0.000 0.746 38 E HN 0.837 nan 8.360 nan 0.000 0.452 39 Y N -1.943 118.376 120.300 0.032 0.000 2.490 39 Y HA 0.002 4.551 4.550 -0.001 0.000 0.285 39 Y C 0.283 176.044 175.900 -0.232 0.000 1.117 39 Y CA -0.166 57.895 58.100 -0.064 0.000 1.262 39 Y CB 0.525 38.986 38.460 0.001 0.000 1.043 39 Y HN 0.010 nan 8.280 nan 0.000 0.553 40 Y N 0.558 120.898 120.300 0.067 0.000 2.511 40 Y HA 0.269 4.818 4.550 -0.002 0.000 0.356 40 Y C -1.864 174.005 175.900 -0.053 0.000 1.002 40 Y CA -3.195 54.903 58.100 -0.003 0.000 1.127 40 Y CB 0.331 38.760 38.460 -0.052 0.000 1.137 40 Y HN -0.051 nan 8.280 nan 0.000 0.652 41 P HA -0.149 nan 4.420 nan 0.000 0.221 41 P C 0.169 177.471 177.300 0.003 0.000 1.145 41 P CA 1.486 64.591 63.100 0.008 0.000 0.795 41 P CB 0.558 32.253 31.700 -0.008 0.000 0.775 42 N N -0.826 117.884 118.700 0.018 0.000 2.234 42 N HA 0.102 4.841 4.740 -0.001 0.000 0.227 42 N C 1.475 176.986 175.510 0.001 0.000 1.151 42 N CA 0.219 53.273 53.050 0.005 0.000 0.865 42 N CB 0.340 38.832 38.487 0.008 0.000 1.066 42 N HN 0.197 nan 8.380 nan 0.000 0.515 43 G N -0.184 108.612 108.800 -0.006 0.000 3.088 43 G HA2 0.208 4.167 3.960 -0.001 0.000 0.217 43 G HA3 0.208 4.167 3.960 -0.001 0.000 0.217 43 G C 1.034 175.828 174.900 -0.175 0.000 1.159 43 G CA 0.213 45.265 45.100 -0.081 0.000 0.760 43 G HN 0.285 nan 8.290 nan 0.000 0.550 44 G N 0.534 109.254 108.800 -0.133 0.000 2.273 44 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 44 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 44 G C 0.383 175.150 174.900 -0.222 0.000 1.047 44 G CA 0.070 45.091 45.100 -0.131 0.000 0.869 44 G HN 0.504 nan 8.290 nan 0.000 0.502 45 L N 1.754 122.772 121.223 -0.341 0.000 2.415 45 L HA 0.237 4.576 4.340 -0.001 0.000 0.269 45 L C 0.581 177.324 176.870 -0.211 0.000 1.244 45 L CA 0.054 54.529 54.840 -0.608 0.000 1.113 45 L CB -0.313 41.295 42.059 -0.751 0.000 1.352 45 L HN 0.180 nan 8.230 nan 0.000 0.433 46 T N 1.387 115.903 114.554 -0.062 0.000 2.895 46 T HA 0.530 4.879 4.350 -0.001 0.000 0.283 46 T C 0.644 175.290 174.700 -0.089 0.000 1.014 46 T CA -0.651 61.437 62.100 -0.021 0.000 1.037 46 T CB 2.222 71.087 68.868 -0.004 0.000 1.006 46 T HN 0.561 nan 8.240 nan 0.000 0.468 47 R N 1.515 121.912 120.500 -0.171 0.000 3.707 47 R HA -0.249 4.090 4.340 -0.001 0.000 0.504 47 R C 0.525 176.738 176.300 -0.145 0.000 0.241 47 R CA 1.830 57.760 56.100 -0.284 0.000 1.576 47 R CB -0.990 28.885 30.300 -0.709 0.000 0.924 47 R HN 0.856 nan 8.270 nan 0.000 0.597 48 N N 0.121 118.659 118.700 -0.270 0.000 2.365 48 N HA 0.065 4.804 4.740 -0.001 0.000 0.257 48 N C -1.083 174.456 175.510 0.048 0.000 1.287 48 N CA -0.142 52.783 53.050 -0.209 0.000 0.882 48 N CB 0.282 38.654 38.487 -0.191 0.000 1.250 48 N HN 0.249 nan 8.380 nan 0.000 0.507 49 Y N 0.877 121.318 120.300 0.234 0.000 2.411 49 Y HA 0.146 4.696 4.550 -0.001 0.000 0.333 49 Y C 1.297 177.427 175.900 0.384 0.000 1.186 49 Y CA -1.719 56.537 58.100 0.260 0.000 1.381 49 Y CB 0.226 38.806 38.460 0.200 0.000 1.273 49 Y HN 0.083 nan 8.280 nan 0.000 0.546 50 c N 6.104 124.998 118.600 0.490 0.000 2.596 50 c HA 0.285 4.854 4.570 -0.001 0.000 0.414 50 c C 0.715 175.010 174.090 0.341 0.000 1.396 50 c CA -0.371 56.174 56.329 0.361 0.000 1.698 50 c CB -1.180 41.520 42.510 0.316 0.000 2.572 50 c HN 0.635 nan 8.230 nan 0.000 0.604 51 R N 2.005 122.550 120.500 0.075 0.000 2.781 51 R HA 0.388 4.727 4.340 -0.001 0.000 0.269 51 R C -0.951 175.075 176.300 -0.456 0.000 1.025 51 R CA -0.583 55.428 56.100 -0.148 0.000 0.914 51 R CB 1.403 31.458 30.300 -0.408 0.000 1.236 51 R HN 0.816 nan 8.270 nan 0.000 0.465 52 N N 1.998 120.538 118.700 -0.267 0.000 2.790 52 N HA 0.204 4.944 4.740 -0.001 0.000 0.256 52 N C -1.896 173.577 175.510 -0.062 0.000 1.409 52 N CA -1.397 51.600 53.050 -0.088 0.000 0.799 52 N CB 1.121 39.664 38.487 0.092 0.000 1.170 52 N HN 0.172 nan 8.380 nan 0.000 0.507 53 P HA 0.066 nan 4.420 nan 0.000 0.237 53 P C -0.489 176.864 177.300 0.088 0.000 1.178 53 P CA 0.696 63.690 63.100 -0.177 0.000 0.766 53 P CB 0.792 32.108 31.700 -0.640 0.000 0.876 54 D N 0.177 120.674 120.400 0.162 0.000 2.995 54 D HA 0.463 5.102 4.640 -0.001 0.000 0.208 54 D C 0.453 176.845 176.300 0.154 0.000 1.222 54 D CA -0.403 53.721 54.000 0.206 0.000 1.201 54 D CB -0.123 40.785 40.800 0.180 0.000 1.099 54 D HN -0.172 nan 8.370 nan 0.000 0.449 55 A N -0.017 122.873 122.820 0.117 0.000 2.674 55 A HA 0.227 4.546 4.320 -0.001 0.000 0.286 55 A C -0.111 177.527 177.584 0.090 0.000 0.980 55 A CA -0.321 51.773 52.037 0.095 0.000 1.028 55 A CB 0.056 19.099 19.000 0.071 0.000 1.199 55 A HN 0.134 nan 8.150 nan 0.000 0.499 56 E N -0.107 120.168 120.200 0.125 0.000 2.405 56 E HA 0.179 4.528 4.350 -0.001 0.000 0.253 56 E C 1.388 178.073 176.600 0.142 0.000 1.257 56 E CA -0.053 56.434 56.400 0.145 0.000 0.960 56 E CB 0.556 30.372 29.700 0.193 0.000 1.077 56 E HN 0.545 nan 8.360 nan 0.000 0.512 57 I N -1.889 118.752 120.570 0.118 0.000 2.761 57 I HA 0.041 4.210 4.170 -0.001 0.000 0.261 57 I C 0.939 177.039 176.117 -0.029 0.000 1.198 57 I CA 0.546 61.852 61.300 0.011 0.000 1.482 57 I CB -0.018 37.923 38.000 -0.097 0.000 1.100 57 I HN 0.301 nan 8.210 nan 0.000 0.445 58 R N -0.533 119.945 120.500 -0.037 0.000 2.752 58 R HA 0.547 4.886 4.340 -0.001 0.000 0.277 58 R C -3.258 173.007 176.300 -0.058 0.000 1.024 58 R CA -1.666 54.264 56.100 -0.284 0.000 0.866 58 R CB -0.270 29.756 30.300 -0.456 0.000 1.278 58 R HN -0.323 nan 8.270 nan 0.000 0.473 59 P HA 0.036 nan 4.420 nan 0.000 0.266 59 P C -0.903 176.531 177.300 0.223 0.000 1.195 59 P CA 0.029 63.065 63.100 -0.106 0.000 0.768 59 P CB 0.278 31.780 31.700 -0.331 0.000 0.838 60 W N 1.657 123.047 121.300 0.150 0.000 3.018 60 W HA 0.669 5.328 4.660 -0.001 0.000 0.382 60 W C -1.577 175.039 176.519 0.161 0.000 1.161 60 W CA -0.951 56.508 57.345 0.191 0.000 1.144 60 W CB 0.488 30.080 29.460 0.220 0.000 1.499 60 W HN 0.659 nan 8.180 nan 0.000 0.596 61 c N -1.153 117.643 118.600 0.327 0.000 3.303 61 c HA 0.608 5.177 4.570 -0.001 0.000 0.340 61 c C -1.056 172.998 174.090 -0.060 0.000 1.274 61 c CA -1.067 55.160 56.329 -0.170 0.000 1.234 61 c CB 0.639 43.010 42.510 -0.233 0.000 1.532 61 c HN 0.703 nan 8.230 nan 0.000 0.483 62 Y N 1.559 121.740 120.300 -0.197 0.000 2.326 62 Y HA 0.516 5.065 4.550 -0.001 0.000 0.333 62 Y C 1.590 177.448 175.900 -0.071 0.000 1.240 62 Y CA 1.180 59.239 58.100 -0.067 0.000 1.365 62 Y CB 1.125 39.466 38.460 -0.198 0.000 1.289 62 Y HN 0.944 nan 8.280 nan 0.000 0.548 63 T N -0.472 114.185 114.554 0.172 0.000 2.952 63 T HA 0.257 4.607 4.350 -0.001 0.000 0.286 63 T C 0.681 175.511 174.700 0.217 0.000 1.024 63 T CA -1.066 61.114 62.100 0.134 0.000 1.029 63 T CB 0.969 69.888 68.868 0.085 0.000 1.094 63 T HN 0.574 nan 8.240 nan 0.000 0.515 64 M N 1.132 120.790 119.600 0.097 0.000 2.659 64 M HA 0.171 4.650 4.480 -0.001 0.000 0.243 64 M C 0.415 176.752 176.300 0.061 0.000 1.111 64 M CA 0.242 55.576 55.300 0.057 0.000 1.070 64 M CB -1.237 31.368 32.600 0.008 0.000 1.525 64 M HN 0.683 nan 8.290 nan 0.000 0.517 65 D N 1.061 121.533 120.400 0.120 0.000 2.313 65 D HA 0.181 4.820 4.640 -0.001 0.000 0.239 65 D C -1.949 174.456 176.300 0.175 0.000 1.142 65 D CA -2.056 52.005 54.000 0.101 0.000 0.847 65 D CB 1.895 42.742 40.800 0.080 0.000 1.082 65 D HN -0.047 nan 8.370 nan 0.000 0.480 66 P HA -0.075 nan 4.420 nan 0.000 0.219 66 P C 0.883 178.302 177.300 0.199 0.000 1.146 66 P CA 0.849 63.965 63.100 0.027 0.000 0.808 66 P CB 0.375 32.058 31.700 -0.028 0.000 0.779 67 S N -1.558 114.226 115.700 0.140 0.000 2.527 67 S HA 0.060 4.529 4.470 -0.001 0.000 0.222 67 S C 0.715 175.370 174.600 0.093 0.000 0.985 67 S CA 0.368 58.632 58.200 0.106 0.000 0.921 67 S CB -0.029 63.203 63.200 0.052 0.000 0.772 67 S HN -0.080 nan 8.310 nan 0.000 0.529 68 V N 2.148 122.132 119.914 0.117 0.000 2.357 68 V HA 0.338 4.457 4.120 -0.001 0.000 0.281 68 V C 0.914 176.939 176.094 -0.115 0.000 1.015 68 V CA -0.781 61.516 62.300 -0.005 0.000 0.827 68 V CB 1.380 33.187 31.823 -0.027 0.000 1.018 68 V HN 0.167 nan 8.190 nan 0.000 0.432 69 R N 4.488 124.831 120.500 -0.262 0.000 2.088 69 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 69 R C 0.446 176.626 176.300 -0.201 0.000 1.136 69 R CA 2.095 57.828 56.100 -0.611 0.000 0.926 69 R CB 0.233 30.468 30.300 -0.108 0.000 0.837 69 R HN 0.756 nan 8.270 nan 0.000 0.429 70 W N -0.816 120.329 121.300 -0.257 0.000 3.083 70 W HA 0.605 5.264 4.660 -0.002 0.000 0.333 70 W C -1.698 174.666 176.519 -0.258 0.000 1.217 70 W CA -0.827 56.355 57.345 -0.271 0.000 1.170 70 W CB 1.000 30.171 29.460 -0.482 0.000 1.437 70 W HN -0.002 nan 8.180 nan 0.000 0.557 71 E N 0.398 120.577 120.200 -0.035 0.000 2.433 71 E HA 0.299 4.648 4.350 -0.001 0.000 0.278 71 E C -1.686 174.942 176.600 0.047 0.000 0.976 71 E CA -0.948 55.302 56.400 -0.250 0.000 0.793 71 E CB 2.736 32.370 29.700 -0.111 0.000 1.311 71 E HN 0.275 nan 8.360 nan 0.000 0.460 72 Y N 0.191 120.562 120.300 0.118 0.000 2.326 72 Y HA 0.139 4.689 4.550 -0.001 0.000 0.333 72 Y C 0.568 176.562 175.900 0.158 0.000 1.240 72 Y CA -0.470 57.760 58.100 0.215 0.000 1.365 72 Y CB 0.575 39.102 38.460 0.111 0.000 1.289 72 Y HN 0.426 nan 8.280 nan 0.000 0.548 73 c N 1.980 120.780 118.600 0.332 0.000 2.520 73 c HA 0.077 4.647 4.570 -0.001 0.000 0.376 73 c C 1.387 175.610 174.090 0.222 0.000 1.268 73 c CA -0.953 55.539 56.329 0.272 0.000 2.414 73 c CB 0.136 42.813 42.510 0.278 0.000 2.521 73 c HN 0.864 nan 8.230 nan 0.000 0.618 74 N N 1.573 120.462 118.700 0.315 0.000 3.210 74 N HA 0.211 4.950 4.740 -0.001 0.000 0.314 74 N C -0.936 174.497 175.510 -0.129 0.000 1.291 74 N CA -0.084 53.076 53.050 0.183 0.000 1.202 74 N CB -0.159 38.515 38.487 0.312 0.000 1.475 74 N HN 0.479 nan 8.380 nan 0.000 0.554 75 L N 0.306 121.445 121.223 -0.139 0.000 2.333 75 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 75 L C 0.430 177.317 176.870 0.028 0.000 1.010 75 L CA -0.816 53.885 54.840 -0.231 0.000 0.818 75 L CB 2.100 44.016 42.059 -0.238 0.000 1.306 75 L HN 0.130 nan 8.230 nan 0.000 0.430 76 T N -2.054 112.439 114.554 -0.101 0.000 2.942 76 T HA 0.423 4.772 4.350 -0.001 0.000 0.289 76 T C -0.443 173.904 174.700 -0.590 0.000 1.044 76 T CA -0.937 61.051 62.100 -0.187 0.000 1.023 76 T CB 1.629 70.389 68.868 -0.179 0.000 1.123 76 T HN 0.489 nan 8.240 nan 0.000 0.512 77 Q N 0.191 119.544 119.800 -0.744 0.000 2.352 77 Q HA 0.295 4.635 4.340 -0.001 0.000 0.260 77 Q C -0.132 175.525 176.000 -0.572 0.000 0.976 77 Q CA -0.604 54.629 55.803 -0.949 0.000 0.881 77 Q CB 0.556 28.916 28.738 -0.631 0.000 1.235 77 Q HN 0.738 nan 8.270 nan 0.000 0.419 78 c N 4.588 122.818 118.600 -0.616 0.000 2.679 78 c HA 0.197 4.766 4.570 -0.001 0.000 0.417 78 c C -1.360 172.550 174.090 -0.299 0.000 1.302 78 c CA -1.097 54.967 56.329 -0.443 0.000 1.973 78 c CB -0.842 41.298 42.510 -0.617 0.000 2.715 78 c HN 0.665 nan 8.230 nan 0.000 0.628 79 P HA 0.209 nan 4.420 nan 0.000 0.274 79 P C -0.685 176.578 177.300 -0.061 0.000 1.246 79 P CA -0.128 62.906 63.100 -0.111 0.000 0.795 79 P CB 0.436 32.088 31.700 -0.080 0.000 1.006 80 V N 2.374 122.268 119.914 -0.035 0.000 2.673 80 V HA -0.061 4.058 4.120 -0.001 0.000 0.303 80 V C 1.146 177.246 176.094 0.010 0.000 1.046 80 V CA 0.099 62.401 62.300 0.003 0.000 1.126 80 V CB 0.033 31.855 31.823 -0.003 0.000 0.934 80 V HN 0.585 nan 8.190 nan 0.000 0.487 81 M N 5.849 125.468 119.600 0.031 0.000 2.307 81 M HA 0.190 4.669 4.480 -0.001 0.000 0.346 81 M C 0.088 176.394 176.300 0.010 0.000 1.552 81 M CA 0.740 56.054 55.300 0.023 0.000 1.116 81 M CB -0.373 32.245 32.600 0.031 0.000 1.889 81 M HN 0.731 nan 8.290 nan 0.000 0.460 82 E N 0.000 120.202 120.200 0.003 0.000 2.725 82 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 82 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 82 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 82 E HN 0.000 nan 8.360 nan 0.000 0.440