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 2df4_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKVTREEVEH IANLARLQIS PEETEEMANT LESILDFAKQ NDSADTEGVE DATA SEQUENCE PTYHVLDLQN VLREDKAIKG IPQELALKNA KETEDGQFKV PTIMNEEDA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.110 62.100 0.016 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 K N 0.755 121.163 120.400 0.014 0.000 4.868 3 K HA -0.025 4.295 4.320 -0.000 0.000 0.324 3 K C -0.846 175.764 176.600 0.017 0.000 0.971 3 K CA 0.423 56.718 56.287 0.014 0.000 1.034 3 K CB -1.591 30.916 32.500 0.012 0.000 1.672 3 K HN 0.690 nan 8.250 nan 0.000 0.426 4 V N 2.181 122.106 119.914 0.017 0.000 2.454 4 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 4 V C 0.629 176.735 176.094 0.020 0.000 0.993 4 V CA -0.325 61.987 62.300 0.021 0.000 0.836 4 V CB 1.434 33.270 31.823 0.021 0.000 1.055 4 V HN 0.642 nan 8.190 nan 0.000 0.452 5 T N 0.962 115.529 114.554 0.021 0.000 2.856 5 T HA 0.196 4.546 4.350 -0.000 0.000 0.306 5 T C 1.345 176.058 174.700 0.023 0.000 1.062 5 T CA -0.156 61.956 62.100 0.019 0.000 1.083 5 T CB 1.133 70.011 68.868 0.017 0.000 0.984 5 T HN 0.491 nan 8.240 nan 0.000 0.542 6 R N 0.697 121.208 120.500 0.019 0.000 2.103 6 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 6 R C 2.436 178.753 176.300 0.028 0.000 1.142 6 R CA 2.148 58.261 56.100 0.020 0.000 0.960 6 R CB -0.380 29.929 30.300 0.015 0.000 0.858 6 R HN 0.801 nan 8.270 nan 0.000 0.439 7 E N 0.279 120.495 120.200 0.027 0.000 2.026 7 E HA -0.231 4.119 4.350 -0.000 0.000 0.206 7 E C 1.971 178.611 176.600 0.067 0.000 1.028 7 E CA 1.402 57.822 56.400 0.033 0.000 0.845 7 E CB -0.182 29.527 29.700 0.015 0.000 0.772 7 E HN 0.176 nan 8.360 nan 0.000 0.462 8 E N 0.274 120.516 120.200 0.069 0.000 2.065 8 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 8 E C 2.243 178.899 176.600 0.093 0.000 1.016 8 E CA 1.197 57.663 56.400 0.110 0.000 0.818 8 E CB -0.426 29.320 29.700 0.077 0.000 0.749 8 E HN 0.104 nan 8.360 nan 0.000 0.453 9 V N 1.278 121.224 119.914 0.054 0.000 2.282 9 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 9 V C 2.092 178.207 176.094 0.035 0.000 1.057 9 V CA 2.316 64.636 62.300 0.033 0.000 1.032 9 V CB -0.518 31.319 31.823 0.024 0.000 0.645 9 V HN 0.306 nan 8.190 nan 0.000 0.447 10 E N -1.368 118.864 120.200 0.052 0.000 2.358 10 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 10 E C 2.095 178.749 176.600 0.090 0.000 1.010 10 E CA 0.728 57.160 56.400 0.053 0.000 0.856 10 E CB -0.195 29.533 29.700 0.046 0.000 0.795 10 E HN 0.775 nan 8.360 nan 0.000 0.504 11 H N 0.600 119.671 119.070 0.002 0.000 2.436 11 H HA 0.014 4.570 4.556 -0.000 0.000 0.294 11 H C 1.982 177.311 175.328 0.001 0.000 1.048 11 H CA 0.777 56.826 56.048 0.001 0.000 1.353 11 H CB 0.289 30.052 29.762 0.002 0.000 1.414 11 H HN 0.116 nan 8.280 nan 0.000 0.536 12 I N 0.846 121.322 120.570 -0.156 0.000 2.333 12 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 12 I C 2.995 179.045 176.117 -0.112 0.000 1.106 12 I CA 0.777 61.953 61.300 -0.208 0.000 1.411 12 I CB -0.414 37.520 38.000 -0.110 0.000 1.082 12 I HN 0.251 nan 8.210 nan 0.000 0.420 13 A N 1.046 123.837 122.820 -0.049 0.000 1.917 13 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 13 A C 2.188 179.757 177.584 -0.025 0.000 1.182 13 A CA 2.121 54.143 52.037 -0.026 0.000 0.633 13 A CB -0.834 18.163 19.000 -0.005 0.000 0.819 13 A HN 0.452 nan 8.150 nan 0.000 0.448 14 N N -0.057 118.635 118.700 -0.013 0.000 2.142 14 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 14 N C 1.630 177.126 175.510 -0.023 0.000 1.023 14 N CA 1.154 54.207 53.050 0.004 0.000 0.852 14 N CB -0.261 38.258 38.487 0.054 0.000 0.998 14 N HN 0.514 nan 8.380 nan 0.000 0.424 15 L N 0.240 121.415 121.223 -0.081 0.000 2.456 15 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 15 L C 1.635 178.464 176.870 -0.069 0.000 1.148 15 L CA 0.624 55.403 54.840 -0.101 0.000 0.825 15 L CB -0.094 41.834 42.059 -0.219 0.000 0.937 15 L HN 0.135 nan 8.230 nan 0.000 0.450 16 A N -1.667 121.119 122.820 -0.057 0.000 2.431 16 A HA 0.163 4.483 4.320 -0.000 0.000 0.239 16 A C 0.617 178.185 177.584 -0.027 0.000 1.230 16 A CA -0.347 51.665 52.037 -0.041 0.000 0.928 16 A CB 0.326 19.302 19.000 -0.040 0.000 1.006 16 A HN 0.258 nan 8.150 nan 0.000 0.520 17 R N -0.987 119.500 120.500 -0.021 0.000 3.336 17 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 17 R C -1.005 175.288 176.300 -0.011 0.000 1.032 17 R CA 0.631 56.724 56.100 -0.013 0.000 0.693 17 R CB -2.929 27.362 30.300 -0.014 0.000 1.134 17 R HN 0.515 nan 8.270 nan 0.000 0.433 18 L N 0.616 121.832 121.223 -0.011 0.000 2.343 18 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 18 L C 0.931 177.799 176.870 -0.004 0.000 0.996 18 L CA -0.410 54.425 54.840 -0.008 0.000 0.831 18 L CB 2.014 44.067 42.059 -0.011 0.000 1.232 18 L HN 0.098 nan 8.230 nan 0.000 0.413 19 Q N 4.321 124.120 119.800 -0.002 0.000 2.297 19 Q HA 0.355 4.695 4.340 -0.000 0.000 0.267 19 Q C -1.059 174.942 176.000 0.001 0.000 1.006 19 Q CA 0.206 56.010 55.803 0.001 0.000 0.896 19 Q CB 1.326 30.065 28.738 0.002 0.000 1.186 19 Q HN 0.587 nan 8.270 nan 0.000 0.392 20 I N 3.010 123.582 120.570 0.003 0.000 2.499 20 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 20 I C -0.703 175.417 176.117 0.005 0.000 1.048 20 I CA -0.495 60.808 61.300 0.004 0.000 1.062 20 I CB 1.903 39.905 38.000 0.004 0.000 1.238 20 I HN 0.706 nan 8.210 nan 0.000 0.426 21 S N 6.017 121.719 115.700 0.004 0.000 2.586 21 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 21 S C -2.054 172.549 174.600 0.005 0.000 1.281 21 S CA -1.133 57.070 58.200 0.005 0.000 1.035 21 S CB 1.258 64.460 63.200 0.003 0.000 0.962 21 S HN 0.521 nan 8.310 nan 0.000 0.512 22 P HA -0.164 nan 4.420 nan 0.000 0.222 22 P C 0.906 178.209 177.300 0.005 0.000 1.142 22 P CA 1.403 64.507 63.100 0.006 0.000 0.788 22 P CB -0.117 31.587 31.700 0.006 0.000 0.767 23 E N -0.773 119.429 120.200 0.004 0.000 2.481 23 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 23 E C 1.461 178.063 176.600 0.003 0.000 1.047 23 E CA 0.878 57.280 56.400 0.003 0.000 0.867 23 E CB -0.582 29.119 29.700 0.002 0.000 0.858 23 E HN 0.266 nan 8.360 nan 0.000 0.513 24 E N -0.052 120.150 120.200 0.003 0.000 2.372 24 E HA 0.061 4.411 4.350 -0.000 0.000 0.201 24 E C 1.268 177.870 176.600 0.004 0.000 0.938 24 E CA 0.591 56.992 56.400 0.002 0.000 0.944 24 E CB 0.369 30.070 29.700 0.002 0.000 0.937 24 E HN 0.188 nan 8.360 nan 0.000 0.495 25 T N 1.631 116.188 114.554 0.006 0.000 2.555 25 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 25 T C 1.547 176.251 174.700 0.008 0.000 1.083 25 T CA 1.231 63.336 62.100 0.008 0.000 1.179 25 T CB -0.256 68.618 68.868 0.010 0.000 0.863 25 T HN 0.072 nan 8.240 nan 0.000 0.412 26 E N 0.885 121.090 120.200 0.007 0.000 2.068 26 E HA -0.240 4.110 4.350 -0.000 0.000 0.207 26 E C 2.214 178.818 176.600 0.006 0.000 1.032 26 E CA 1.597 58.001 56.400 0.007 0.000 0.839 26 E CB -0.587 29.116 29.700 0.005 0.000 0.758 26 E HN 0.666 nan 8.360 nan 0.000 0.457 27 E N -0.103 120.100 120.200 0.004 0.000 2.065 27 E HA -0.255 4.095 4.350 -0.000 0.000 0.201 27 E C 2.054 178.655 176.600 0.003 0.000 1.016 27 E CA 1.860 58.261 56.400 0.002 0.000 0.818 27 E CB -0.141 29.560 29.700 0.000 0.000 0.749 27 E HN 0.069 nan 8.360 nan 0.000 0.453 28 M N 0.389 119.991 119.600 0.004 0.000 2.296 28 M HA -0.016 4.464 4.480 -0.000 0.000 0.265 28 M C 1.846 178.151 176.300 0.009 0.000 1.064 28 M CA 1.592 56.895 55.300 0.005 0.000 1.109 28 M CB -0.198 32.405 32.600 0.005 0.000 1.396 28 M HN 0.222 nan 8.290 nan 0.000 0.430 29 A N 0.208 123.034 122.820 0.010 0.000 1.902 29 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 29 A C 1.973 179.565 177.584 0.013 0.000 1.181 29 A CA 1.902 53.947 52.037 0.013 0.000 0.623 29 A CB -0.796 18.212 19.000 0.013 0.000 0.818 29 A HN 0.618 nan 8.150 nan 0.000 0.443 30 N N 0.065 118.771 118.700 0.010 0.000 2.092 30 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 30 N C 2.103 177.619 175.510 0.011 0.000 1.040 30 N CA 2.397 55.453 53.050 0.010 0.000 0.845 30 N CB -1.195 37.296 38.487 0.006 0.000 1.017 30 N HN 0.669 nan 8.380 nan 0.000 0.426 31 T N 1.488 116.047 114.554 0.007 0.000 2.620 31 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 31 T C 2.032 176.742 174.700 0.017 0.000 1.044 31 T CA 0.969 63.072 62.100 0.005 0.000 1.161 31 T CB -0.682 68.186 68.868 0.000 0.000 0.862 31 T HN -0.018 nan 8.240 nan 0.000 0.438 32 L N 1.756 122.990 121.223 0.019 0.000 1.990 32 L HA -0.101 4.239 4.340 -0.000 0.000 0.213 32 L C 2.802 179.694 176.870 0.037 0.000 1.072 32 L CA 2.401 57.258 54.840 0.027 0.000 0.755 32 L CB -1.462 40.609 42.059 0.021 0.000 0.889 32 L HN 0.562 nan 8.230 nan 0.000 0.432 33 E N -0.938 119.280 120.200 0.030 0.000 2.097 33 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 33 E C 2.143 178.770 176.600 0.046 0.000 1.000 33 E CA 1.754 58.174 56.400 0.033 0.000 0.804 33 E CB 0.171 29.886 29.700 0.025 0.000 0.740 33 E HN 0.426 nan 8.360 nan 0.000 0.454 34 S N 0.262 115.988 115.700 0.042 0.000 2.355 34 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 34 S C 1.963 176.623 174.600 0.100 0.000 1.031 34 S CA 1.076 59.307 58.200 0.051 0.000 0.993 34 S CB -0.192 63.020 63.200 0.019 0.000 0.859 34 S HN 0.295 nan 8.310 nan 0.000 0.453 35 I N 1.401 122.030 120.570 0.097 0.000 2.226 35 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 35 I C 2.067 178.311 176.117 0.213 0.000 1.100 35 I CA 1.045 62.456 61.300 0.184 0.000 1.374 35 I CB -0.398 37.678 38.000 0.126 0.000 1.057 35 I HN 0.234 nan 8.210 nan 0.000 0.413 36 L N 0.064 121.355 121.223 0.113 0.000 2.017 36 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 36 L C 2.369 179.277 176.870 0.064 0.000 1.073 36 L CA 1.416 56.298 54.840 0.069 0.000 0.745 36 L CB -0.678 41.407 42.059 0.043 0.000 0.894 36 L HN 0.328 nan 8.230 nan 0.000 0.432 37 D N -0.234 120.216 120.400 0.083 0.000 2.178 37 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 37 D C 2.025 178.391 176.300 0.110 0.000 0.980 37 D CA 1.037 55.081 54.000 0.074 0.000 0.842 37 D CB 0.183 41.026 40.800 0.072 0.000 0.948 37 D HN 0.240 nan 8.370 nan 0.000 0.472 38 F N 1.547 121.496 119.950 -0.001 0.000 2.146 38 F HA 0.004 4.531 4.527 0.000 0.000 0.298 38 F C 2.084 177.883 175.800 -0.002 0.000 1.096 38 F CA 1.448 59.447 58.000 -0.001 0.000 1.275 38 F CB -0.519 38.480 39.000 -0.002 0.000 1.008 38 F HN -0.066 nan 8.300 nan 0.000 0.480 39 A N 0.680 123.389 122.820 -0.185 0.000 1.969 39 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 39 A C 2.144 179.609 177.584 -0.197 0.000 1.169 39 A CA 1.089 52.955 52.037 -0.285 0.000 0.635 39 A CB -0.607 18.331 19.000 -0.105 0.000 0.810 39 A HN 0.264 nan 8.150 nan 0.000 0.445 40 K N 0.232 120.570 120.400 -0.103 0.000 2.286 40 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 40 K C 1.875 178.424 176.600 -0.086 0.000 1.045 40 K CA 1.374 57.620 56.287 -0.068 0.000 0.935 40 K CB -0.389 32.096 32.500 -0.025 0.000 0.737 40 K HN 0.713 nan 8.250 nan 0.000 0.460 41 Q N 0.457 120.177 119.800 -0.133 0.000 2.152 41 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 41 Q C 1.663 177.602 176.000 -0.103 0.000 0.985 41 Q CA 1.128 56.861 55.803 -0.117 0.000 0.863 41 Q CB -0.160 28.480 28.738 -0.164 0.000 0.904 41 Q HN 0.339 nan 8.270 nan 0.000 0.422 42 N N 1.071 119.696 118.700 -0.124 0.000 2.192 42 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 42 N C 1.019 176.492 175.510 -0.062 0.000 1.013 42 N CA 1.142 54.137 53.050 -0.092 0.000 0.863 42 N CB -0.294 38.136 38.487 -0.094 0.000 0.990 42 N HN 0.294 nan 8.380 nan 0.000 0.430 43 D N 0.140 120.507 120.400 -0.055 0.000 2.311 43 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 43 D C 0.800 177.081 176.300 -0.031 0.000 0.972 43 D CA 0.663 54.641 54.000 -0.038 0.000 0.887 43 D CB -0.085 40.697 40.800 -0.031 0.000 0.915 43 D HN 0.128 nan 8.370 nan 0.000 0.497 44 S N -0.187 115.492 115.700 -0.034 0.000 2.671 44 S HA 0.249 4.719 4.470 -0.000 0.000 0.220 44 S C 0.621 175.205 174.600 -0.026 0.000 0.951 44 S CA -0.367 57.818 58.200 -0.026 0.000 0.932 44 S CB 0.457 63.643 63.200 -0.024 0.000 0.777 44 S HN 0.245 nan 8.310 nan 0.000 0.508 45 A N 1.576 124.377 122.820 -0.031 0.000 2.288 45 A HA 0.509 4.829 4.320 -0.000 0.000 0.320 45 A C -0.634 176.934 177.584 -0.026 0.000 1.217 45 A CA -0.661 51.359 52.037 -0.029 0.000 0.840 45 A CB 0.511 19.490 19.000 -0.036 0.000 1.179 45 A HN 0.158 nan 8.150 nan 0.000 0.504 46 D N 2.506 122.893 120.400 -0.022 0.000 2.344 46 D HA 0.262 4.902 4.640 -0.000 0.000 0.253 46 D C 1.220 177.506 176.300 -0.022 0.000 1.255 46 D CA 0.850 54.838 54.000 -0.020 0.000 0.894 46 D CB 0.592 41.383 40.800 -0.016 0.000 1.067 46 D HN 0.470 nan 8.370 nan 0.000 0.492 47 T N 0.359 114.898 114.554 -0.024 0.000 3.134 47 T HA 0.111 4.461 4.350 -0.000 0.000 0.260 47 T C 0.686 175.372 174.700 -0.023 0.000 1.027 47 T CA -0.637 61.447 62.100 -0.027 0.000 0.913 47 T CB -0.187 68.663 68.868 -0.031 0.000 1.046 47 T HN 0.404 nan 8.240 nan 0.000 0.553 48 E N 1.604 121.792 120.200 -0.019 0.000 2.585 48 E HA 0.250 4.600 4.350 -0.000 0.000 0.252 48 E C 1.160 177.750 176.600 -0.016 0.000 0.981 48 E CA 0.852 57.243 56.400 -0.015 0.000 0.943 48 E CB -0.475 29.217 29.700 -0.012 0.000 0.923 48 E HN 0.654 nan 8.360 nan 0.000 0.486 49 G N 3.116 111.906 108.800 -0.016 0.000 2.249 49 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 49 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 49 G C -0.090 174.796 174.900 -0.022 0.000 1.036 49 G CA 0.349 45.439 45.100 -0.016 0.000 0.824 49 G HN 0.541 nan 8.290 nan 0.000 0.504 50 V N 0.017 119.913 119.914 -0.030 0.000 2.435 50 V HA 0.610 4.729 4.120 -0.000 0.000 0.290 50 V C -0.005 176.056 176.094 -0.056 0.000 1.030 50 V CA -1.102 61.174 62.300 -0.040 0.000 0.881 50 V CB 1.616 33.415 31.823 -0.041 0.000 0.983 50 V HN 0.282 nan 8.190 nan 0.000 0.445 51 E N 6.492 126.652 120.200 -0.067 0.000 2.316 51 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 51 E C -2.223 174.276 176.600 -0.168 0.000 1.029 51 E CA -1.645 54.695 56.400 -0.101 0.000 0.871 51 E CB 0.831 30.479 29.700 -0.086 0.000 1.022 51 E HN 0.605 nan 8.360 nan 0.000 0.418 52 P HA 0.051 nan 4.420 nan 0.000 0.269 52 P C -0.593 176.398 177.300 -0.515 0.000 1.209 52 P CA 0.116 62.990 63.100 -0.376 0.000 0.776 52 P CB 0.483 31.900 31.700 -0.473 0.000 0.876 53 T N 2.843 117.189 114.554 -0.348 0.000 2.781 53 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 53 T C 0.289 174.881 174.700 -0.179 0.000 1.001 53 T CA 0.109 62.071 62.100 -0.231 0.000 0.950 53 T CB -0.114 68.695 68.868 -0.099 0.000 0.955 53 T HN 0.243 nan 8.240 nan 0.000 0.471 54 Y N 1.508 121.821 120.300 0.022 0.000 2.301 54 Y HA 0.179 4.729 4.550 -0.000 0.000 0.295 54 Y C 1.009 176.736 175.900 -0.289 0.000 1.119 54 Y CA 0.192 58.237 58.100 -0.092 0.000 1.162 54 Y CB 0.001 38.473 38.460 0.020 0.000 1.046 54 Y HN 0.599 nan 8.280 nan 0.000 0.538 55 H N -1.701 117.458 119.070 0.147 0.000 2.600 55 H HA 0.382 4.938 4.556 0.000 0.000 0.357 55 H C 0.785 176.137 175.328 0.040 0.000 1.106 55 H CA -0.682 55.414 56.048 0.081 0.000 1.193 55 H CB 1.922 31.730 29.762 0.075 0.000 1.594 55 H HN -0.127 nan 8.280 nan 0.000 0.526 56 V N 0.267 120.255 119.914 0.124 0.000 3.052 56 V HA 0.187 4.307 4.120 -0.000 0.000 0.254 56 V C 0.805 176.940 176.094 0.068 0.000 1.100 56 V CA 0.387 62.729 62.300 0.069 0.000 1.112 56 V CB -0.181 31.666 31.823 0.039 0.000 0.738 56 V HN 0.435 nan 8.190 nan 0.000 0.469 57 L N 1.712 122.988 121.223 0.088 0.000 2.292 57 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 57 L C -0.520 176.379 176.870 0.049 0.000 1.065 57 L CA -0.280 54.595 54.840 0.059 0.000 0.806 57 L CB 1.355 43.447 42.059 0.055 0.000 1.175 57 L HN 0.232 nan 8.230 nan 0.000 0.431 58 D N 4.428 124.843 120.400 0.024 0.000 2.741 58 D HA 0.278 4.918 4.640 -0.000 0.000 0.233 58 D C -0.236 176.061 176.300 -0.006 0.000 1.160 58 D CA -0.128 53.877 54.000 0.007 0.000 1.003 58 D CB 0.287 41.091 40.800 0.006 0.000 1.064 58 D HN 0.115 nan 8.370 nan 0.000 0.503 59 L N 0.639 121.852 121.223 -0.016 0.000 2.544 59 L HA 0.548 4.888 4.340 -0.000 0.000 0.256 59 L C 0.131 176.976 176.870 -0.043 0.000 1.097 59 L CA -0.393 54.434 54.840 -0.022 0.000 0.812 59 L CB 0.828 42.877 42.059 -0.015 0.000 1.440 59 L HN 0.116 nan 8.230 nan 0.000 0.496 60 Q N -0.170 119.608 119.800 -0.037 0.000 2.578 60 Q HA 0.302 4.642 4.340 -0.000 0.000 0.284 60 Q C -1.258 174.723 176.000 -0.031 0.000 0.960 60 Q CA -1.000 54.778 55.803 -0.042 0.000 0.809 60 Q CB 1.677 30.398 28.738 -0.030 0.000 1.462 60 Q HN 0.565 nan 8.270 nan 0.000 0.392 61 N N 0.257 118.938 118.700 -0.032 0.000 2.684 61 N HA -0.160 4.580 4.740 -0.000 0.000 0.284 61 N C -1.172 174.328 175.510 -0.017 0.000 1.067 61 N CA 0.583 53.619 53.050 -0.023 0.000 0.791 61 N CB -0.765 37.712 38.487 -0.017 0.000 0.934 61 N HN 0.222 nan 8.380 nan 0.000 0.566 62 V N 3.138 123.042 119.914 -0.017 0.000 2.288 62 V HA 0.279 4.399 4.120 -0.000 0.000 0.266 62 V C 0.432 176.522 176.094 -0.007 0.000 1.048 62 V CA -0.449 61.845 62.300 -0.010 0.000 0.842 62 V CB 1.088 32.907 31.823 -0.007 0.000 1.064 62 V HN 0.258 nan 8.190 nan 0.000 0.472 63 L N 4.193 125.413 121.223 -0.006 0.000 2.313 63 L HA 0.679 5.019 4.340 -0.000 0.000 0.268 63 L C 0.081 176.950 176.870 -0.002 0.000 1.010 63 L CA -0.662 54.176 54.840 -0.004 0.000 0.814 63 L CB 1.838 43.894 42.059 -0.005 0.000 1.304 63 L HN 0.559 nan 8.230 nan 0.000 0.441 64 R N 0.697 121.196 120.500 -0.001 0.000 2.494 64 R HA 0.330 4.670 4.340 -0.000 0.000 0.305 64 R C -0.692 175.607 176.300 -0.000 0.000 0.959 64 R CA -0.662 55.438 56.100 0.000 0.000 0.864 64 R CB 1.541 31.842 30.300 0.001 0.000 1.159 64 R HN 0.510 nan 8.270 nan 0.000 0.446 65 E N 1.939 122.139 120.200 0.000 0.000 2.415 65 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 65 E C -0.866 175.735 176.600 0.001 0.000 0.995 65 E CA 0.405 56.805 56.400 0.000 0.000 0.915 65 E CB 0.669 30.370 29.700 0.000 0.000 0.951 65 E HN 0.400 nan 8.360 nan 0.000 0.449 66 D N 4.176 124.576 120.400 0.000 0.000 2.540 66 D HA -0.024 4.616 4.640 -0.000 0.000 0.237 66 D C -0.870 175.431 176.300 0.001 0.000 1.181 66 D CA 0.019 54.020 54.000 0.001 0.000 1.119 66 D CB -0.387 40.413 40.800 0.000 0.000 1.119 66 D HN 0.265 nan 8.370 nan 0.000 0.498 67 K N 1.411 121.812 120.400 0.002 0.000 2.545 67 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 67 K C -0.615 175.987 176.600 0.003 0.000 0.948 67 K CA -1.080 55.208 56.287 0.002 0.000 0.827 67 K CB 1.575 34.076 32.500 0.002 0.000 1.128 67 K HN 0.080 nan 8.250 nan 0.000 0.429 68 A N 4.267 127.089 122.820 0.003 0.000 2.448 68 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 68 A C -0.119 177.468 177.584 0.004 0.000 1.080 68 A CA -0.243 51.797 52.037 0.004 0.000 0.779 68 A CB 0.012 19.014 19.000 0.004 0.000 1.026 68 A HN 0.827 nan 8.150 nan 0.000 0.499 69 I N 1.283 121.856 120.570 0.005 0.000 2.531 69 I HA 0.187 4.357 4.170 -0.000 0.000 0.283 69 I C 0.075 176.196 176.117 0.007 0.000 1.083 69 I CA -0.576 60.727 61.300 0.006 0.000 1.071 69 I CB 1.641 39.644 38.000 0.006 0.000 1.210 69 I HN 0.821 nan 8.210 nan 0.000 0.450 70 K N 3.946 124.350 120.400 0.006 0.000 2.569 70 K HA 0.038 4.358 4.320 -0.000 0.000 0.280 70 K C 0.554 177.160 176.600 0.009 0.000 0.984 70 K CA 0.422 56.714 56.287 0.007 0.000 1.064 70 K CB 0.601 33.105 32.500 0.006 0.000 0.866 70 K HN 0.797 nan 8.250 nan 0.000 0.492 71 G N 3.582 112.388 108.800 0.011 0.000 2.616 71 G HA2 0.289 4.249 3.960 -0.000 0.000 0.268 71 G HA3 0.289 4.249 3.960 -0.000 0.000 0.268 71 G C 0.233 175.141 174.900 0.014 0.000 1.213 71 G CA -0.664 44.445 45.100 0.015 0.000 0.926 71 G HN 0.821 nan 8.290 nan 0.000 0.523 72 I N -1.480 119.101 120.570 0.018 0.000 2.882 72 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 72 I C -2.153 173.973 176.117 0.015 0.000 1.139 72 I CA -1.633 59.677 61.300 0.017 0.000 1.379 72 I CB 0.386 38.398 38.000 0.021 0.000 1.410 72 I HN 0.144 nan 8.210 nan 0.000 0.594 73 P HA 0.006 nan 4.420 nan 0.000 0.268 73 P C 0.259 177.560 177.300 0.002 0.000 1.208 73 P CA -0.225 62.877 63.100 0.004 0.000 0.777 73 P CB 0.574 32.274 31.700 0.000 0.000 0.875 74 Q N 1.278 121.074 119.800 -0.007 0.000 2.077 74 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 74 Q C 1.779 177.759 176.000 -0.033 0.000 0.989 74 Q CA 1.980 57.770 55.803 -0.022 0.000 0.853 74 Q CB -0.157 28.560 28.738 -0.034 0.000 0.907 74 Q HN 0.492 nan 8.270 nan 0.000 0.418 75 E N 0.665 120.848 120.200 -0.028 0.000 2.065 75 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 75 E C 1.909 178.500 176.600 -0.016 0.000 1.016 75 E CA 1.651 58.034 56.400 -0.028 0.000 0.818 75 E CB -0.644 29.045 29.700 -0.019 0.000 0.749 75 E HN 0.504 nan 8.360 nan 0.000 0.453 76 L N -0.419 120.803 121.223 -0.001 0.000 2.083 76 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 76 L C 2.352 179.241 176.870 0.031 0.000 1.083 76 L CA 1.286 56.134 54.840 0.013 0.000 0.752 76 L CB -0.447 41.621 42.059 0.016 0.000 0.899 76 L HN 0.357 nan 8.230 nan 0.000 0.433 77 A N -0.733 122.109 122.820 0.036 0.000 2.066 77 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 77 A C 1.951 179.600 177.584 0.108 0.000 1.157 77 A CA 1.012 53.103 52.037 0.090 0.000 0.670 77 A CB -0.240 18.821 19.000 0.102 0.000 0.804 77 A HN 0.479 nan 8.150 nan 0.000 0.453 78 L N -1.566 119.647 121.223 -0.016 0.000 2.638 78 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 78 L C 2.072 178.929 176.870 -0.021 0.000 1.099 78 L CA 0.315 55.095 54.840 -0.101 0.000 0.883 78 L CB -0.152 41.756 42.059 -0.252 0.000 1.136 78 L HN 0.351 nan 8.230 nan 0.000 0.492 79 K N 1.052 121.454 120.400 0.004 0.000 2.189 79 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 79 K C 1.213 177.829 176.600 0.026 0.000 1.046 79 K CA 1.570 57.863 56.287 0.010 0.000 0.928 79 K CB 0.101 32.609 32.500 0.014 0.000 0.720 79 K HN 0.348 nan 8.250 nan 0.000 0.458 80 N N -0.324 118.408 118.700 0.054 0.000 2.203 80 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 80 N C -0.807 174.753 175.510 0.084 0.000 1.130 80 N CA 0.158 53.243 53.050 0.060 0.000 0.861 80 N CB 1.011 39.533 38.487 0.058 0.000 1.005 80 N HN 0.127 nan 8.380 nan 0.000 0.507 81 A N 0.991 123.877 122.820 0.109 0.000 2.362 81 A HA 0.142 4.462 4.320 -0.000 0.000 0.276 81 A C 1.311 178.940 177.584 0.075 0.000 1.153 81 A CA -0.290 51.837 52.037 0.150 0.000 0.813 81 A CB 0.747 19.879 19.000 0.221 0.000 1.081 81 A HN 0.084 nan 8.150 nan 0.000 0.507 82 K N 1.088 121.533 120.400 0.074 0.000 2.288 82 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 82 K C -0.291 176.331 176.600 0.037 0.000 1.048 82 K CA 1.051 57.365 56.287 0.044 0.000 0.956 82 K CB 0.159 32.683 32.500 0.039 0.000 0.746 82 K HN 0.730 nan 8.250 nan 0.000 0.461 83 E N 1.077 121.311 120.200 0.056 0.000 2.244 83 E HA 0.148 4.498 4.350 -0.000 0.000 0.260 83 E C -1.111 175.503 176.600 0.024 0.000 0.884 83 E CA -0.346 56.078 56.400 0.040 0.000 0.777 83 E CB 2.010 31.741 29.700 0.053 0.000 1.197 83 E HN 0.270 nan 8.360 nan 0.000 0.416 84 T N -0.073 114.463 114.554 -0.029 0.000 2.889 84 T HA 0.628 4.978 4.350 -0.000 0.000 0.315 84 T C -0.755 173.902 174.700 -0.072 0.000 1.291 84 T CA -0.927 61.115 62.100 -0.097 0.000 1.028 84 T CB 2.548 71.303 68.868 -0.188 0.000 1.235 84 T HN 0.349 nan 8.240 nan 0.000 0.491 85 E N 1.011 121.163 120.200 -0.080 0.000 2.307 85 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 85 E C -1.115 175.450 176.600 -0.057 0.000 0.900 85 E CA -0.605 55.764 56.400 -0.053 0.000 0.790 85 E CB 0.926 30.611 29.700 -0.026 0.000 1.261 85 E HN 0.769 nan 8.360 nan 0.000 0.405 86 D N 3.364 123.732 120.400 -0.053 0.000 2.800 86 D HA -0.180 4.460 4.640 -0.000 0.000 0.232 86 D C 0.468 176.730 176.300 -0.063 0.000 1.137 86 D CA 1.609 55.581 54.000 -0.047 0.000 0.718 86 D CB -1.312 39.471 40.800 -0.030 0.000 1.084 86 D HN 1.038 nan 8.370 nan 0.000 0.432 87 G N 0.058 108.800 108.800 -0.096 0.000 2.225 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 87 G C 0.064 174.866 174.900 -0.163 0.000 1.060 87 G CA 0.837 45.863 45.100 -0.123 0.000 0.833 87 G HN 0.537 nan 8.290 nan 0.000 0.498 88 Q N -2.063 117.607 119.800 -0.216 0.000 2.648 88 Q HA 0.598 4.938 4.340 -0.000 0.000 0.300 88 Q C -1.018 174.788 176.000 -0.323 0.000 0.954 88 Q CA -1.052 54.617 55.803 -0.223 0.000 0.757 88 Q CB 1.270 29.985 28.738 -0.038 0.000 1.482 88 Q HN 0.165 nan 8.270 nan 0.000 0.437 89 F N 1.517 121.468 119.950 0.000 0.000 2.390 89 F HA 0.307 4.834 4.527 0.000 0.000 0.361 89 F C 0.489 176.289 175.800 0.000 0.000 1.124 89 F CA -0.370 57.630 58.000 0.000 0.000 1.149 89 F CB 0.630 39.630 39.000 0.000 0.000 1.160 89 F HN 0.081 nan 8.300 nan 0.000 0.501 90 K N 4.309 124.775 120.400 0.111 0.000 2.276 90 K HA 0.583 4.903 4.320 -0.000 0.000 0.283 90 K C -0.986 175.662 176.600 0.080 0.000 1.044 90 K CA -0.415 55.914 56.287 0.071 0.000 0.944 90 K CB 0.735 33.254 32.500 0.032 0.000 1.012 90 K HN 0.577 nan 8.250 nan 0.000 0.472 91 V N 1.450 121.401 119.914 0.062 0.000 3.012 91 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 91 V C -2.619 173.494 176.094 0.032 0.000 1.166 91 V CA -1.979 60.350 62.300 0.048 0.000 0.974 91 V CB 0.793 32.645 31.823 0.049 0.000 1.040 91 V HN 0.740 nan 8.190 nan 0.000 0.428 92 P HA 0.524 nan 4.420 nan 0.000 0.271 92 P C 0.187 177.496 177.300 0.016 0.000 1.244 92 P CA 0.173 63.284 63.100 0.018 0.000 0.793 92 P CB 0.742 32.451 31.700 0.015 0.000 0.984 93 T N -1.121 113.441 114.554 0.013 0.000 3.524 93 T HA 0.087 4.437 4.350 -0.000 0.000 0.300 93 T C 0.125 174.830 174.700 0.009 0.000 0.872 93 T CA -0.320 61.787 62.100 0.012 0.000 0.888 93 T CB -0.399 68.477 68.868 0.013 0.000 1.216 93 T HN 0.391 nan 8.240 nan 0.000 0.724 94 I N 1.949 122.524 120.570 0.009 0.000 2.872 94 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 94 I C 0.107 176.228 176.117 0.007 0.000 1.197 94 I CA 0.448 61.752 61.300 0.007 0.000 1.390 94 I CB -0.511 37.493 38.000 0.007 0.000 1.400 94 I HN 0.165 nan 8.210 nan 0.000 0.544 95 M N 6.382 125.985 119.600 0.006 0.000 2.664 95 M HA 0.262 4.742 4.480 -0.000 0.000 0.332 95 M C -0.244 176.060 176.300 0.005 0.000 1.354 95 M CA 0.195 55.498 55.300 0.006 0.000 1.399 95 M CB -0.993 31.611 32.600 0.006 0.000 1.224 95 M HN 0.679 nan 8.290 nan 0.000 0.479 96 N N 1.118 119.821 118.700 0.005 0.000 2.410 96 N HA 0.246 4.987 4.740 -0.000 0.000 0.287 96 N C -0.788 174.725 175.510 0.005 0.000 1.044 96 N CA -0.311 52.742 53.050 0.005 0.000 0.881 96 N CB 1.427 39.917 38.487 0.005 0.000 1.405 96 N HN 0.282 nan 8.380 nan 0.000 0.490 97 E N 1.750 121.953 120.200 0.005 0.000 3.259 97 E HA -0.033 4.317 4.350 -0.000 0.000 0.307 97 E C 0.186 176.789 176.600 0.005 0.000 1.375 97 E CA 0.386 56.789 56.400 0.005 0.000 1.472 97 E CB -0.174 29.528 29.700 0.004 0.000 1.174 97 E HN 0.697 nan 8.360 nan 0.000 0.473 98 E N -0.179 120.024 120.200 0.005 0.000 2.566 98 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 98 E C -0.187 176.417 176.600 0.006 0.000 0.945 98 E CA 0.541 56.944 56.400 0.005 0.000 1.449 98 E CB 0.448 30.151 29.700 0.005 0.000 1.654 98 E HN 0.220 nan 8.360 nan 0.000 0.844 99 D N 0.531 120.935 120.400 0.006 0.000 2.846 99 D HA 0.421 5.061 4.640 -0.000 0.000 0.200 99 D C 0.499 176.803 176.300 0.007 0.000 1.421 99 D CA 0.463 54.467 54.000 0.006 0.000 1.400 99 D CB -0.076 40.727 40.800 0.006 0.000 1.461 99 D HN 0.326 nan 8.370 nan 0.000 0.352 100 A N 0.000 122.824 122.820 0.007 0.000 2.254 100 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 100 A CA 0.000 52.041 52.037 0.007 0.000 0.836 100 A CB 0.000 19.005 19.000 0.007 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486