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 1pby_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNALVGCTTS FDPGWEVDAF GAVSNLCQPM EADLYGCADP CWXPAQVADT DATA SEQUENCE LNTYPNWSAG ADDVMQDWRK LQSVFPETK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 N N 0.609 119.336 118.700 0.044 0.000 2.348 2 N HA -0.037 4.702 4.740 -0.001 0.000 0.185 2 N C 1.564 177.089 175.510 0.024 0.000 1.019 2 N CA 1.408 54.474 53.050 0.027 0.000 0.880 2 N CB -0.058 38.442 38.487 0.021 0.000 0.965 2 N HN 0.716 nan 8.380 nan 0.000 0.437 3 A N 0.391 123.228 122.820 0.030 0.000 2.021 3 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 3 A C 0.960 178.561 177.584 0.029 0.000 1.163 3 A CA 0.203 52.255 52.037 0.025 0.000 0.676 3 A CB -0.150 18.865 19.000 0.025 0.000 0.818 3 A HN 0.230 nan 8.150 nan 0.000 0.453 4 L N 2.155 123.401 121.223 0.038 0.000 2.423 4 L HA 0.164 4.503 4.340 -0.001 0.000 0.249 4 L C -0.627 176.264 176.870 0.035 0.000 1.276 4 L CA -0.614 54.252 54.840 0.042 0.000 1.199 4 L CB 0.095 42.191 42.059 0.061 0.000 1.407 4 L HN -0.018 nan 8.230 nan 0.000 0.410 5 V N 2.111 122.040 119.914 0.024 0.000 2.493 5 V HA 0.165 4.284 4.120 -0.001 0.000 0.292 5 V C 1.355 177.457 176.094 0.012 0.000 1.016 5 V CA 1.200 63.508 62.300 0.014 0.000 1.097 5 V CB 0.435 32.264 31.823 0.009 0.000 0.947 5 V HN 1.010 nan 8.190 nan 0.000 0.479 6 G N 3.278 112.080 108.800 0.003 0.000 2.195 6 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.224 6 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.224 6 G C 0.261 175.170 174.900 0.016 0.000 0.990 6 G CA -0.071 45.027 45.100 -0.003 0.000 0.639 6 G HN 0.734 nan 8.290 nan 0.000 0.514 7 C N 0.702 120.023 119.300 0.035 0.000 2.351 7 C HA 0.818 5.277 4.460 -0.001 0.000 0.359 7 C C 1.216 176.227 174.990 0.034 0.000 1.193 7 C CA 0.440 59.499 59.018 0.068 0.000 2.270 7 C CB 1.361 29.159 27.740 0.095 0.000 2.369 7 C HN 0.552 nan 8.230 nan 0.000 0.553 8 T N 0.119 114.700 114.554 0.046 0.000 2.913 8 T HA 0.342 4.691 4.350 -0.001 0.000 0.287 8 T C 0.915 175.517 174.700 -0.164 0.000 1.008 8 T CA -0.022 62.052 62.100 -0.044 0.000 1.067 8 T CB 0.626 69.483 68.868 -0.018 0.000 0.996 8 T HN 0.900 nan 8.240 nan 0.000 0.513 9 T N 0.344 114.704 114.554 -0.323 0.000 3.129 9 T HA 0.312 4.661 4.350 -0.001 0.000 0.267 9 T C 0.320 174.413 174.700 -1.012 0.000 1.018 9 T CA -0.493 61.203 62.100 -0.672 0.000 0.903 9 T CB 0.172 68.859 68.868 -0.301 0.000 1.067 9 T HN 0.338 nan 8.240 nan 0.000 0.549 10 S N 2.015 117.328 115.700 -0.645 0.000 2.415 10 S HA 0.468 4.937 4.470 -0.001 0.000 0.313 10 S C -0.620 173.799 174.600 -0.303 0.000 1.067 10 S CA -0.762 57.202 58.200 -0.393 0.000 1.099 10 S CB -0.433 62.671 63.200 -0.161 0.000 0.991 10 S HN 0.480 nan 8.310 nan 0.000 0.491 11 F N 2.266 122.254 119.950 0.062 0.000 2.499 11 F HA 0.275 4.801 4.527 -0.001 0.000 0.353 11 F C 0.620 176.448 175.800 0.047 0.000 1.196 11 F CA -0.615 57.406 58.000 0.034 0.000 1.244 11 F CB 0.310 39.273 39.000 -0.060 0.000 1.577 11 F HN 0.349 nan 8.300 nan 0.000 0.614 12 D N 2.481 123.026 120.400 0.241 0.000 2.957 12 D HA 0.126 4.766 4.640 -0.001 0.000 0.352 12 D C -1.246 175.090 176.300 0.061 0.000 1.352 12 D CA -0.598 53.492 54.000 0.150 0.000 0.831 12 D CB 0.427 41.357 40.800 0.216 0.000 1.147 12 D HN 0.315 nan 8.370 nan 0.000 0.467 13 P HA 0.228 nan 4.420 nan 0.000 0.255 13 P C 0.655 178.097 177.300 0.237 0.000 1.248 13 P CA 0.281 63.453 63.100 0.119 0.000 0.807 13 P CB 1.169 32.903 31.700 0.055 0.000 1.150 14 G N -0.813 108.160 108.800 0.288 0.000 2.343 14 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.562 14 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.562 14 G C -0.754 174.377 174.900 0.386 0.000 1.269 14 G CA -0.263 45.061 45.100 0.373 0.000 1.011 14 G HN 0.155 nan 8.290 nan 0.000 0.498 15 W N -0.782 120.594 121.300 0.126 0.000 4.332 15 W HA 0.194 4.853 4.660 -0.001 0.000 0.205 15 W C 1.969 178.531 176.519 0.071 0.000 0.907 15 W CA 1.149 58.540 57.345 0.078 0.000 2.184 15 W CB 0.294 29.785 29.460 0.052 0.000 0.933 15 W HN 0.635 nan 8.180 nan 0.000 0.867 16 E N 0.859 121.140 120.200 0.136 0.000 2.046 16 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 16 E C 0.346 176.953 176.600 0.011 0.000 0.982 16 E CA 1.233 57.655 56.400 0.038 0.000 0.800 16 E CB -0.162 29.610 29.700 0.119 0.000 0.756 16 E HN -0.149 nan 8.360 nan 0.000 0.449 17 V N 1.123 121.102 119.914 0.107 0.000 3.114 17 V HA 0.231 4.351 4.120 -0.001 0.000 0.308 17 V C -0.909 175.225 176.094 0.068 0.000 1.168 17 V CA -1.073 61.261 62.300 0.057 0.000 1.015 17 V CB 2.273 34.129 31.823 0.055 0.000 1.050 17 V HN 0.164 nan 8.190 nan 0.000 0.433 18 D N 1.827 122.159 120.400 -0.113 0.000 2.466 18 D HA 0.529 5.169 4.640 -0.001 0.000 0.262 18 D C 1.067 176.855 176.300 -0.853 0.000 1.177 18 D CA 0.021 53.869 54.000 -0.253 0.000 1.035 18 D CB 1.271 41.997 40.800 -0.124 0.000 1.105 18 D HN 0.612 nan 8.370 nan 0.000 0.551 19 A N -0.754 121.473 122.820 -0.989 0.000 2.125 19 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 19 A C 1.330 178.387 177.584 -0.878 0.000 1.156 19 A CA 0.754 52.059 52.037 -1.220 0.000 0.671 19 A CB -0.944 17.560 19.000 -0.827 0.000 0.794 19 A HN 0.483 nan 8.150 nan 0.000 0.459 20 F N -0.638 119.125 119.950 -0.312 0.000 2.660 20 F HA 0.386 4.913 4.527 -0.001 0.000 0.302 20 F C 1.716 177.407 175.800 -0.181 0.000 1.103 20 F CA -0.207 57.677 58.000 -0.193 0.000 1.340 20 F CB -0.484 38.441 39.000 -0.125 0.000 1.048 20 F HN 0.274 nan 8.300 nan 0.000 0.551 21 G N 0.522 109.231 108.800 -0.152 0.000 2.198 21 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.260 21 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.260 21 G C 0.221 175.098 174.900 -0.039 0.000 1.025 21 G CA 0.190 45.230 45.100 -0.099 0.000 0.769 21 G HN 0.781 nan 8.290 nan 0.000 0.507 22 A N -1.931 120.872 122.820 -0.027 0.000 2.548 22 A HA 0.966 5.286 4.320 -0.001 0.000 0.282 22 A C 1.127 178.697 177.584 -0.024 0.000 1.288 22 A CA 0.516 52.548 52.037 -0.008 0.000 0.748 22 A CB 0.786 19.799 19.000 0.021 0.000 1.339 22 A HN 1.524 nan 8.150 nan 0.000 0.475 23 V N -2.227 117.672 119.914 -0.025 0.000 3.432 23 V HA 0.175 4.295 4.120 -0.001 0.000 0.298 23 V C 1.343 177.412 176.094 -0.042 0.000 1.464 23 V CA 1.253 63.524 62.300 -0.049 0.000 1.046 23 V CB -0.211 31.570 31.823 -0.070 0.000 0.887 23 V HN 1.154 nan 8.190 nan 0.000 0.441 24 S N -0.051 115.639 115.700 -0.015 0.000 2.481 24 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 24 S C 1.559 176.166 174.600 0.013 0.000 0.996 24 S CA 1.521 59.712 58.200 -0.014 0.000 0.942 24 S CB -0.910 62.279 63.200 -0.019 0.000 0.768 24 S HN 0.729 nan 8.310 nan 0.000 0.520 25 N N 0.255 118.989 118.700 0.057 0.000 2.280 25 N HA 0.213 4.953 4.740 -0.001 0.000 0.192 25 N C 0.009 175.536 175.510 0.027 0.000 1.109 25 N CA -0.181 52.923 53.050 0.091 0.000 0.855 25 N CB 0.100 38.727 38.487 0.233 0.000 0.974 25 N HN 0.405 nan 8.380 nan 0.000 0.482 26 L N 0.885 122.094 121.223 -0.022 0.000 2.475 26 L HA 0.168 4.508 4.340 -0.001 0.000 0.253 26 L C 0.741 177.571 176.870 -0.067 0.000 1.198 26 L CA -0.746 54.055 54.840 -0.066 0.000 0.814 26 L CB 0.603 42.569 42.059 -0.156 0.000 1.134 26 L HN 0.039 nan 8.230 nan 0.000 0.478 27 C N 1.066 120.319 119.300 -0.078 0.000 2.634 27 C HA 0.034 4.494 4.460 -0.001 0.000 0.417 27 C C 0.294 175.235 174.990 -0.082 0.000 1.334 27 C CA -0.465 58.518 59.018 -0.058 0.000 1.829 27 C CB -0.447 27.272 27.740 -0.035 0.000 2.665 27 C HN 0.520 nan 8.230 nan 0.000 0.614 28 Q N 3.560 123.325 119.800 -0.058 0.000 2.401 28 Q HA 0.366 4.705 4.340 -0.001 0.000 0.260 28 Q C -1.815 174.151 176.000 -0.057 0.000 1.034 28 Q CA -0.967 54.798 55.803 -0.064 0.000 0.737 28 Q CB 1.165 29.874 28.738 -0.048 0.000 1.227 28 Q HN 0.686 nan 8.270 nan 0.000 0.488 29 P HA 0.221 nan 4.420 nan 0.000 0.282 29 P C 0.812 178.041 177.300 -0.118 0.000 1.287 29 P CA -0.653 62.382 63.100 -0.107 0.000 0.792 29 P CB 0.977 32.603 31.700 -0.123 0.000 1.163 30 M N 0.316 119.818 119.600 -0.165 0.000 2.144 30 M HA -0.182 4.298 4.480 -0.001 0.000 0.260 30 M C 1.212 177.470 176.300 -0.071 0.000 1.067 30 M CA 2.078 57.269 55.300 -0.183 0.000 1.095 30 M CB -1.114 31.316 32.600 -0.282 0.000 1.365 30 M HN 0.298 nan 8.290 nan 0.000 0.406 31 E N 0.750 120.892 120.200 -0.096 0.000 2.209 31 E HA -0.083 4.266 4.350 -0.001 0.000 0.196 31 E C 1.933 178.483 176.600 -0.083 0.000 0.993 31 E CA 1.588 57.938 56.400 -0.084 0.000 0.819 31 E CB -0.502 29.130 29.700 -0.114 0.000 0.745 31 E HN 0.680 nan 8.360 nan 0.000 0.477 32 A N 0.286 123.075 122.820 -0.052 0.000 2.119 32 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 32 A C 1.596 179.189 177.584 0.014 0.000 1.153 32 A CA 1.495 53.516 52.037 -0.027 0.000 0.692 32 A CB -0.009 18.978 19.000 -0.023 0.000 0.799 32 A HN 0.162 nan 8.150 nan 0.000 0.458 33 D N -1.867 118.566 120.400 0.055 0.000 2.441 33 D HA 0.071 4.710 4.640 -0.001 0.000 0.210 33 D C 1.460 177.914 176.300 0.258 0.000 1.102 33 D CA -0.118 53.964 54.000 0.137 0.000 0.840 33 D CB 0.043 40.936 40.800 0.155 0.000 0.990 33 D HN 0.131 nan 8.370 nan 0.000 0.505 34 L N 0.366 121.728 121.223 0.231 0.000 1.989 34 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 34 L C 1.426 178.480 176.870 0.307 0.000 1.071 34 L CA 1.861 56.879 54.840 0.298 0.000 0.749 34 L CB -0.880 41.271 42.059 0.154 0.000 0.890 34 L HN 0.136 nan 8.230 nan 0.000 0.431 35 Y N -0.403 120.023 120.300 0.210 0.000 2.457 35 Y HA 0.143 4.692 4.550 -0.001 0.000 0.292 35 Y C 2.481 178.449 175.900 0.113 0.000 1.125 35 Y CA 0.389 58.597 58.100 0.180 0.000 1.254 35 Y CB -1.443 37.108 38.460 0.152 0.000 1.012 35 Y HN 0.230 nan 8.280 nan 0.000 0.555 36 G N -1.696 107.240 108.800 0.227 0.000 2.443 36 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 36 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 36 G C 1.906 176.853 174.900 0.078 0.000 1.131 36 G CA 1.087 46.248 45.100 0.103 0.000 0.775 36 G HN 0.493 nan 8.290 nan 0.000 0.547 37 C N 0.093 119.465 119.300 0.120 0.000 2.519 37 C HA 0.492 4.952 4.460 -0.001 0.000 0.281 37 C C 3.372 178.388 174.990 0.043 0.000 1.331 37 C CA 1.234 60.291 59.018 0.065 0.000 1.725 37 C CB -0.770 26.902 27.740 -0.112 0.000 2.079 37 C HN 0.499 nan 8.230 nan 0.000 0.496 38 A N 0.638 123.501 122.820 0.072 0.000 1.855 38 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 38 A C 1.853 179.491 177.584 0.090 0.000 1.191 38 A CA 2.101 54.164 52.037 0.044 0.000 0.613 38 A CB -0.802 18.338 19.000 0.232 0.000 0.829 38 A HN 0.601 nan 8.150 nan 0.000 0.442 39 D N -0.509 119.973 120.400 0.137 0.000 2.149 39 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 39 D C -0.792 175.574 176.300 0.110 0.000 0.990 39 D CA 1.774 55.837 54.000 0.104 0.000 0.839 39 D CB -1.021 39.834 40.800 0.092 0.000 0.948 39 D HN 0.456 nan 8.370 nan 0.000 0.460 40 P HA 0.207 nan 4.420 nan 0.000 0.274 40 P C -0.323 177.099 177.300 0.203 0.000 1.352 40 P CA 0.013 63.246 63.100 0.222 0.000 0.947 40 P CB 0.067 31.988 31.700 0.367 0.000 1.437 41 C N -0.835 118.542 119.300 0.129 0.000 4.056 41 C HA -0.147 4.312 4.460 -0.001 0.000 0.302 41 C C 1.118 176.139 174.990 0.051 0.000 1.356 41 C CA -0.531 58.511 59.018 0.041 0.000 2.074 41 C CB -3.142 24.591 27.740 -0.012 0.000 1.328 41 C HN 0.483 nan 8.230 nan 0.000 0.684 45 A N 0.342 123.073 122.820 -0.148 0.000 2.178 45 A HA 0.142 4.461 4.320 -0.001 0.000 0.211 45 A C 1.918 179.406 177.584 -0.159 0.000 1.157 45 A CA 1.404 53.361 52.037 -0.133 0.000 0.780 45 A CB 0.154 19.089 19.000 -0.108 0.000 0.828 45 A HN 0.261 nan 8.150 nan 0.000 0.476 46 Q N -1.732 117.933 119.800 -0.225 0.000 2.422 46 Q HA 0.321 4.660 4.340 -0.001 0.000 0.255 46 Q C -0.326 175.408 176.000 -0.443 0.000 0.864 46 Q CA 0.569 56.210 55.803 -0.270 0.000 0.968 46 Q CB 1.202 29.787 28.738 -0.255 0.000 1.130 46 Q HN 0.274 nan 8.270 nan 0.000 0.556 47 V N 1.045 120.616 119.914 -0.572 0.000 2.604 47 V HA 0.706 4.825 4.120 -0.001 0.000 0.305 47 V C -0.600 175.102 176.094 -0.653 0.000 1.043 47 V CA -1.419 60.469 62.300 -0.687 0.000 0.888 47 V CB 1.569 32.877 31.823 -0.858 0.000 0.995 47 V HN 0.224 nan 8.190 nan 0.000 0.429 48 A N 3.714 125.927 122.820 -1.012 0.000 2.548 48 A HA 0.269 4.588 4.320 -0.001 0.000 0.247 48 A C 0.377 177.660 177.584 -0.503 0.000 1.067 48 A CA -0.088 51.348 52.037 -1.001 0.000 0.757 48 A CB -0.155 17.731 19.000 -1.858 0.000 0.996 48 A HN 0.901 nan 8.150 nan 0.000 0.504 49 D N 2.888 123.242 120.400 -0.077 0.000 2.347 49 D HA 0.104 4.743 4.640 -0.001 0.000 0.235 49 D C 0.992 177.341 176.300 0.082 0.000 1.149 49 D CA 0.244 54.240 54.000 -0.006 0.000 0.850 49 D CB 0.725 41.526 40.800 0.001 0.000 1.061 49 D HN 0.478 nan 8.370 nan 0.000 0.487 50 T N 0.123 114.725 114.554 0.081 0.000 3.088 50 T HA -0.111 4.239 4.350 -0.001 0.000 0.259 50 T C 1.697 176.436 174.700 0.065 0.000 1.122 50 T CA -0.137 62.033 62.100 0.117 0.000 1.095 50 T CB -0.124 68.825 68.868 0.136 0.000 0.930 50 T HN 0.227 nan 8.240 nan 0.000 0.508 51 L N 0.810 122.060 121.223 0.045 0.000 2.131 51 L HA 0.140 4.480 4.340 -0.001 0.000 0.210 51 L C 1.664 178.536 176.870 0.003 0.000 1.092 51 L CA 1.615 56.472 54.840 0.028 0.000 0.759 51 L CB -0.296 41.782 42.059 0.030 0.000 0.903 51 L HN 0.246 nan 8.230 nan 0.000 0.435 52 N N -3.240 115.450 118.700 -0.016 0.000 2.919 52 N HA 0.046 4.785 4.740 -0.001 0.000 0.263 52 N C 1.492 176.938 175.510 -0.107 0.000 0.913 52 N CA 1.159 54.178 53.050 -0.052 0.000 1.085 52 N CB 0.064 38.513 38.487 -0.063 0.000 1.553 52 N HN 0.026 nan 8.380 nan 0.000 0.932 53 T N 0.228 114.675 114.554 -0.179 0.000 2.746 53 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 53 T C 0.190 174.518 174.700 -0.620 0.000 1.039 53 T CA 1.414 63.246 62.100 -0.446 0.000 1.142 53 T CB -0.204 68.298 68.868 -0.610 0.000 0.866 53 T HN 0.267 nan 8.240 nan 0.000 0.444 54 Y N 0.873 121.162 120.300 -0.017 0.000 2.562 54 Y HA 0.302 4.851 4.550 -0.001 0.000 0.363 54 Y C -1.832 174.118 175.900 0.084 0.000 0.991 54 Y CA -2.708 55.413 58.100 0.035 0.000 1.121 54 Y CB 0.823 39.287 38.460 0.006 0.000 1.159 54 Y HN 0.079 nan 8.280 nan 0.000 0.651 55 P HA -0.190 nan 4.420 nan 0.000 0.217 55 P C 0.250 177.630 177.300 0.133 0.000 1.148 55 P CA 1.634 64.800 63.100 0.109 0.000 0.828 55 P CB 0.520 32.250 31.700 0.050 0.000 0.783 56 N N -2.047 116.748 118.700 0.159 0.000 2.235 56 N HA -0.018 4.721 4.740 -0.001 0.000 0.209 56 N C 1.234 176.848 175.510 0.173 0.000 1.122 56 N CA -0.193 52.933 53.050 0.127 0.000 0.845 56 N CB -0.564 37.975 38.487 0.087 0.000 1.004 56 N HN 0.247 nan 8.380 nan 0.000 0.499 57 W N 2.851 124.189 121.300 0.064 0.000 2.325 57 W HA -0.176 4.484 4.660 -0.000 0.000 0.299 57 W C 1.875 178.415 176.519 0.036 0.000 1.215 57 W CA 1.816 59.194 57.345 0.055 0.000 1.244 57 W CB -0.097 29.395 29.460 0.054 0.000 1.140 57 W HN 0.050 nan 8.180 nan 0.000 0.523 58 S N -0.053 115.587 115.700 -0.099 0.000 2.577 58 S HA 0.458 4.928 4.470 -0.001 0.000 0.219 58 S C 0.820 175.297 174.600 -0.205 0.000 0.962 58 S CA -0.035 57.955 58.200 -0.350 0.000 0.921 58 S CB -0.780 62.176 63.200 -0.407 0.000 0.789 58 S HN 0.361 nan 8.310 nan 0.000 0.497 59 A N 0.996 123.744 122.820 -0.120 0.000 2.566 59 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 59 A C 1.577 179.112 177.584 -0.083 0.000 1.056 59 A CA 0.395 52.386 52.037 -0.076 0.000 0.757 59 A CB -1.122 17.857 19.000 -0.036 0.000 0.979 59 A HN 1.652 nan 8.150 nan 0.000 0.508 60 G N 0.934 109.699 108.800 -0.059 0.000 2.176 60 G HA2 0.108 4.067 3.960 -0.001 0.000 0.253 60 G HA3 0.108 4.067 3.960 -0.001 0.000 0.253 60 G C 0.562 175.436 174.900 -0.044 0.000 0.979 60 G CA 0.594 45.665 45.100 -0.049 0.000 0.641 60 G HN 2.289 nan 8.290 nan 0.000 0.530 61 A N 0.261 123.059 122.820 -0.037 0.000 2.985 61 A HA 0.591 4.910 4.320 -0.001 0.000 0.303 61 A C 1.202 178.858 177.584 0.121 0.000 1.048 61 A CA 0.846 52.896 52.037 0.021 0.000 1.016 61 A CB 0.189 19.192 19.000 0.006 0.000 1.118 61 A HN 0.138 nan 8.150 nan 0.000 0.529 62 D N 0.416 120.861 120.400 0.075 0.000 2.144 62 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 62 D C 0.247 176.645 176.300 0.164 0.000 0.984 62 D CA 1.219 55.285 54.000 0.110 0.000 0.834 62 D CB 0.158 40.989 40.800 0.051 0.000 0.955 62 D HN 0.506 nan 8.370 nan 0.000 0.465 63 D N 1.049 121.514 120.400 0.109 0.000 2.494 63 D HA 0.011 4.650 4.640 -0.001 0.000 0.217 63 D C 1.226 177.586 176.300 0.100 0.000 1.153 63 D CA -0.246 53.809 54.000 0.092 0.000 0.954 63 D CB 0.913 41.747 40.800 0.057 0.000 1.034 63 D HN -0.222 nan 8.370 nan 0.000 0.518 64 V N 5.150 125.125 119.914 0.101 0.000 2.392 64 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 64 V C 2.062 178.214 176.094 0.097 0.000 1.059 64 V CA 1.418 63.734 62.300 0.025 0.000 1.051 64 V CB -0.255 31.398 31.823 -0.284 0.000 0.658 64 V HN 0.544 nan 8.190 nan 0.000 0.455 65 M N -0.840 118.810 119.600 0.082 0.000 2.159 65 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 65 M C 2.176 178.610 176.300 0.224 0.000 1.063 65 M CA 2.080 57.454 55.300 0.124 0.000 1.110 65 M CB -1.111 31.528 32.600 0.065 0.000 1.374 65 M HN 0.476 nan 8.290 nan 0.000 0.411 66 Q N 0.359 120.243 119.800 0.139 0.000 2.204 66 Q HA -0.036 4.304 4.340 -0.001 0.000 0.198 66 Q C 0.524 176.534 176.000 0.017 0.000 0.946 66 Q CA 1.160 57.018 55.803 0.092 0.000 0.859 66 Q CB 0.291 29.055 28.738 0.044 0.000 0.946 66 Q HN 0.361 nan 8.270 nan 0.000 0.474 67 D N -0.415 119.996 120.400 0.019 0.000 2.463 67 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 67 D C 0.872 177.115 176.300 -0.094 0.000 1.174 67 D CA -0.140 53.812 54.000 -0.081 0.000 0.829 67 D CB -0.256 40.519 40.800 -0.042 0.000 0.993 67 D HN 0.506 nan 8.370 nan 0.000 0.497 68 W N 1.279 122.557 121.300 -0.036 0.000 2.364 68 W HA -0.114 4.546 4.660 -0.000 0.000 0.281 68 W C 1.112 177.611 176.519 -0.033 0.000 1.219 68 W CA 0.083 57.403 57.345 -0.042 0.000 1.220 68 W CB -0.801 28.643 29.460 -0.026 0.000 1.127 68 W HN -0.045 nan 8.180 nan 0.000 0.556 69 R N 1.127 121.104 120.500 -0.871 0.000 2.237 69 R HA -0.069 4.271 4.340 -0.001 0.000 0.219 69 R C 2.148 178.261 176.300 -0.312 0.000 1.080 69 R CA 1.270 56.900 56.100 -0.783 0.000 0.995 69 R CB -0.214 29.526 30.300 -0.935 0.000 0.875 69 R HN 0.252 nan 8.270 nan 0.000 0.462 70 K N 0.510 120.768 120.400 -0.237 0.000 2.228 70 K HA 0.031 4.350 4.320 -0.001 0.000 0.202 70 K C 0.409 176.910 176.600 -0.165 0.000 1.051 70 K CA 0.401 56.586 56.287 -0.170 0.000 0.960 70 K CB 0.059 32.467 32.500 -0.154 0.000 0.743 70 K HN 0.115 nan 8.250 nan 0.000 0.458 71 L N 3.095 124.216 121.223 -0.171 0.000 2.477 71 L HA -0.012 4.328 4.340 -0.001 0.000 0.272 71 L C 0.422 177.286 176.870 -0.010 0.000 1.157 71 L CA -0.029 54.648 54.840 -0.271 0.000 0.889 71 L CB 0.200 42.103 42.059 -0.260 0.000 1.158 71 L HN 0.131 nan 8.230 nan 0.000 0.473 72 Q N 1.932 121.752 119.800 0.033 0.000 2.193 72 Q HA 0.312 4.651 4.340 -0.001 0.000 0.246 72 Q C -0.134 176.066 176.000 0.334 0.000 0.959 72 Q CA -0.467 55.438 55.803 0.171 0.000 0.904 72 Q CB 1.955 30.762 28.738 0.114 0.000 1.238 72 Q HN 0.616 nan 8.270 nan 0.000 0.469 73 S N -0.127 115.705 115.700 0.221 0.000 2.565 73 S HA 0.171 4.640 4.470 -0.001 0.000 0.274 73 S C 0.861 175.547 174.600 0.142 0.000 1.309 73 S CA -0.578 57.734 58.200 0.187 0.000 1.043 73 S CB 0.469 63.768 63.200 0.164 0.000 0.939 73 S HN 0.459 nan 8.310 nan 0.000 0.504 74 V N 3.045 122.989 119.914 0.049 0.000 3.646 74 V HA 0.449 4.568 4.120 -0.001 0.000 0.277 74 V C 0.055 176.256 176.094 0.179 0.000 1.274 74 V CA -0.126 62.188 62.300 0.024 0.000 1.164 74 V CB -1.221 30.407 31.823 -0.326 0.000 0.926 74 V HN 0.702 nan 8.190 nan 0.000 0.442 75 F N 2.672 122.625 119.950 0.005 0.000 2.361 75 F HA 0.667 5.193 4.527 -0.001 0.000 0.364 75 F C -1.804 174.017 175.800 0.035 0.000 1.117 75 F CA -3.519 54.495 58.000 0.023 0.000 1.071 75 F CB 1.732 40.741 39.000 0.014 0.000 1.188 75 F HN 0.014 nan 8.300 nan 0.000 0.464 76 P HA -0.199 nan 4.420 nan 0.000 0.233 76 P C -0.659 176.421 177.300 -0.368 0.000 1.157 76 P CA 0.997 63.950 63.100 -0.246 0.000 0.764 76 P CB -0.258 31.324 31.700 -0.197 0.000 0.798 77 E N -0.533 119.325 120.200 -0.570 0.000 5.234 77 E HA -0.138 4.211 4.350 -0.001 0.000 0.170 77 E C -0.930 175.413 176.600 -0.428 0.000 1.556 77 E CA 0.885 57.053 56.400 -0.386 0.000 1.185 77 E CB -1.323 28.291 29.700 -0.142 0.000 1.023 77 E HN 0.170 nan 8.360 nan 0.000 0.337 78 T N 2.705 116.930 114.554 -0.547 0.000 2.637 78 T HA 0.390 4.739 4.350 -0.001 0.000 0.303 78 T C -0.106 174.606 174.700 0.019 0.000 1.288 78 T CA -0.474 61.470 62.100 -0.260 0.000 1.040 78 T CB 0.681 69.366 68.868 -0.305 0.000 1.644 78 T HN 0.458 nan 8.240 nan 0.000 0.480 79 K N 0.000 120.454 120.400 0.090 0.000 2.780 79 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 79 K CA 0.000 56.377 56.287 0.150 0.000 0.838 79 K CB 0.000 32.556 32.500 0.093 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543