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 1mo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDVFLEKDGK KVNAKSIXGL DATA SEQUENCE XSLAVSTGTE VTLIAQGEDE QEALEKLAAY VQEEVLQ 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 1.383 121.297 119.914 0.000 0.000 3.114 2 V HA 1.011 5.131 4.120 -0.000 0.000 0.308 2 V C -1.335 174.760 176.094 0.000 0.000 1.168 2 V CA -0.112 62.188 62.300 0.000 0.000 1.015 2 V CB 1.783 33.606 31.823 0.000 0.000 1.050 2 V HN 1.379 nan 8.190 nan 0.000 0.433 3 Q N 1.363 121.163 119.800 0.000 0.000 2.534 3 Q HA 0.752 5.092 4.340 -0.000 0.000 0.290 3 Q C -1.586 174.414 176.000 0.000 0.000 0.991 3 Q CA -0.864 54.940 55.803 0.000 0.000 0.783 3 Q CB 2.799 31.537 28.738 0.000 0.000 1.470 3 Q HN 0.885 nan 8.270 nan 0.000 0.406 4 Q N 0.905 120.705 119.800 0.000 0.000 2.295 4 Q HA 0.320 4.659 4.340 -0.000 0.000 0.268 4 Q C -1.492 174.508 176.000 0.000 0.000 1.010 4 Q CA -0.846 54.957 55.803 0.000 0.000 0.856 4 Q CB 1.969 30.707 28.738 0.000 0.000 1.349 4 Q HN 0.510 nan 8.270 nan 0.000 0.412 5 K N 2.191 122.591 120.400 -0.000 0.000 2.322 5 K HA 0.348 4.668 4.320 -0.000 0.000 0.283 5 K C -0.233 176.366 176.600 -0.000 0.000 1.042 5 K CA -0.046 56.241 56.287 -0.000 0.000 0.958 5 K CB 1.054 33.553 32.500 -0.000 0.000 0.984 5 K HN 0.506 nan 8.250 nan 0.000 0.473 6 V N -0.919 118.994 119.914 -0.000 0.000 2.962 6 V HA 0.434 4.554 4.120 -0.000 0.000 0.313 6 V C -0.357 175.737 176.094 -0.000 0.000 1.099 6 V CA -1.124 61.176 62.300 -0.000 0.000 0.971 6 V CB 2.127 33.950 31.823 -0.000 0.000 1.028 6 V HN 0.755 nan 8.190 nan 0.000 0.430 7 E N 1.856 122.055 120.200 -0.001 0.000 2.200 7 E HA 0.494 4.844 4.350 -0.000 0.000 0.283 7 E C -0.964 175.636 176.600 -0.001 0.000 1.015 7 E CA -0.704 55.695 56.400 -0.001 0.000 0.819 7 E CB 1.844 31.543 29.700 -0.001 0.000 1.081 7 E HN 0.726 nan 8.360 nan 0.000 0.397 8 V N 6.724 126.638 119.914 -0.001 0.000 2.421 8 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 8 V C 1.084 177.178 176.094 -0.001 0.000 1.031 8 V CA 0.012 62.311 62.300 -0.001 0.000 1.032 8 V CB 0.510 32.332 31.823 -0.001 0.000 1.009 8 V HN 0.648 nan 8.190 nan 0.000 0.477 9 R N 3.328 123.827 120.500 -0.001 0.000 2.334 9 R HA 0.348 4.688 4.340 -0.000 0.000 0.212 9 R C 0.275 176.574 176.300 -0.001 0.000 0.897 9 R CA -0.056 56.044 56.100 -0.001 0.000 1.056 9 R CB -0.075 30.225 30.300 -0.001 0.000 1.046 9 R HN 0.534 nan 8.270 nan 0.000 0.513 10 L N 1.422 122.644 121.223 -0.001 0.000 2.464 10 L HA 0.150 4.490 4.340 -0.000 0.000 0.264 10 L C 0.952 177.821 176.870 -0.002 0.000 1.199 10 L CA -0.126 54.714 54.840 -0.001 0.000 0.818 10 L CB 0.314 42.372 42.059 -0.001 0.000 1.102 10 L HN -0.145 nan 8.230 nan 0.000 0.473 11 K N 1.120 121.519 120.400 -0.002 0.000 2.350 11 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 11 K C -0.322 176.277 176.600 -0.003 0.000 1.027 11 K CA -0.290 55.995 56.287 -0.003 0.000 0.969 11 K CB 0.686 33.185 32.500 -0.003 0.000 0.954 11 K HN 0.757 nan 8.250 nan 0.000 0.474 12 T N 0.267 114.819 114.554 -0.004 0.000 2.942 12 T HA 0.816 5.166 4.350 -0.000 0.000 0.289 12 T C 0.131 174.827 174.700 -0.007 0.000 1.044 12 T CA -0.788 61.309 62.100 -0.004 0.000 1.023 12 T CB 1.968 70.834 68.868 -0.004 0.000 1.123 12 T HN 0.641 nan 8.240 nan 0.000 0.512 13 G N 0.118 108.914 108.800 -0.007 0.000 2.663 13 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 13 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 13 G C -1.201 173.693 174.900 -0.011 0.000 1.372 13 G CA -1.276 43.816 45.100 -0.012 0.000 0.781 13 G HN 0.918 nan 8.290 nan 0.000 0.491 14 L N 1.057 122.270 121.223 -0.017 0.000 2.514 14 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 14 L C 1.100 177.972 176.870 0.003 0.000 1.223 14 L CA 0.044 54.879 54.840 -0.009 0.000 0.864 14 L CB 0.417 42.463 42.059 -0.022 0.000 1.118 14 L HN 0.494 nan 8.230 nan 0.000 0.494 15 Q N 1.260 121.068 119.800 0.014 0.000 2.443 15 Q HA 0.105 4.445 4.340 -0.000 0.000 0.232 15 Q C 1.042 177.059 176.000 0.028 0.000 1.026 15 Q CA 0.120 55.934 55.803 0.019 0.000 0.924 15 Q CB 0.926 29.677 28.738 0.021 0.000 1.256 15 Q HN 0.830 nan 8.270 nan 0.000 0.519 16 A N 1.656 124.491 122.820 0.026 0.000 1.908 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 16 A C 1.995 179.607 177.584 0.047 0.000 1.181 16 A CA 1.873 53.928 52.037 0.030 0.000 0.627 16 A CB -0.309 18.704 19.000 0.022 0.000 0.818 16 A HN 0.675 nan 8.150 nan 0.000 0.445 17 R N 0.279 120.810 120.500 0.052 0.000 2.066 17 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 17 R C -0.852 175.516 176.300 0.114 0.000 1.131 17 R CA 1.979 58.121 56.100 0.068 0.000 0.955 17 R CB -1.340 28.995 30.300 0.059 0.000 0.851 17 R HN 0.456 nan 8.270 nan 0.000 0.432 18 P HA -0.020 nan 4.420 nan 0.000 0.221 18 P C 0.656 178.123 177.300 0.278 0.000 1.150 18 P CA 1.576 64.822 63.100 0.242 0.000 0.800 18 P CB -0.053 31.747 31.700 0.166 0.000 0.787 19 A N 0.802 123.712 122.820 0.151 0.000 1.898 19 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 19 A C 2.481 180.139 177.584 0.125 0.000 1.181 19 A CA 1.873 53.974 52.037 0.107 0.000 0.620 19 A CB -1.469 17.547 19.000 0.028 0.000 0.819 19 A HN 0.206 nan 8.150 nan 0.000 0.442 20 A N -0.268 122.608 122.820 0.092 0.000 1.933 20 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 20 A C 2.122 179.736 177.584 0.051 0.000 1.175 20 A CA 1.430 53.506 52.037 0.065 0.000 0.628 20 A CB -0.541 18.485 19.000 0.044 0.000 0.814 20 A HN 0.466 nan 8.150 nan 0.000 0.444 21 L N -2.137 119.125 121.223 0.066 0.000 2.156 21 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 21 L C 2.416 179.131 176.870 -0.258 0.000 1.095 21 L CA 1.055 55.877 54.840 -0.031 0.000 0.770 21 L CB -0.487 41.619 42.059 0.078 0.000 0.914 21 L HN 0.502 nan 8.230 nan 0.000 0.439 22 F N 0.629 120.365 119.950 -0.358 0.000 2.102 22 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 22 F C 2.222 177.869 175.800 -0.254 0.000 1.105 22 F CA 1.528 59.231 58.000 -0.495 0.000 1.239 22 F CB -0.291 38.658 39.000 -0.085 0.000 0.991 22 F HN -0.254 nan 8.300 nan 0.000 0.474 23 V N 0.577 120.613 119.914 0.204 0.000 2.407 23 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 23 V C 2.342 178.415 176.094 -0.034 0.000 1.055 23 V CA 2.149 64.522 62.300 0.122 0.000 1.049 23 V CB -0.898 30.990 31.823 0.109 0.000 0.662 23 V HN 0.408 nan 8.190 nan 0.000 0.455 24 Q N -0.344 119.411 119.800 -0.075 0.000 2.061 24 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 24 Q C 2.375 178.284 176.000 -0.152 0.000 0.984 24 Q CA 1.989 57.733 55.803 -0.099 0.000 0.846 24 Q CB -0.184 28.500 28.738 -0.090 0.000 0.902 24 Q HN 0.608 nan 8.270 nan 0.000 0.421 25 E N 0.655 120.709 120.200 -0.244 0.000 2.072 25 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 25 E C 1.718 178.239 176.600 -0.132 0.000 0.985 25 E CA 1.380 57.636 56.400 -0.241 0.000 0.801 25 E CB -0.238 29.226 29.700 -0.393 0.000 0.750 25 E HN 0.331 nan 8.360 nan 0.000 0.452 26 A N 0.612 123.314 122.820 -0.196 0.000 1.972 26 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 26 A C 1.867 179.484 177.584 0.054 0.000 1.169 26 A CA 1.510 53.530 52.037 -0.029 0.000 0.635 26 A CB -0.629 18.318 19.000 -0.089 0.000 0.810 26 A HN 0.241 nan 8.150 nan 0.000 0.446 27 N N -0.013 118.663 118.700 -0.040 0.000 2.453 27 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 27 N C 1.477 176.914 175.510 -0.122 0.000 1.041 27 N CA 0.722 53.739 53.050 -0.055 0.000 0.900 27 N CB -0.355 38.095 38.487 -0.063 0.000 0.961 27 N HN 0.539 nan 8.380 nan 0.000 0.443 28 R N -0.752 119.601 120.500 -0.245 0.000 2.316 28 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 28 R C -0.227 175.666 176.300 -0.679 0.000 1.029 28 R CA 0.440 56.244 56.100 -0.494 0.000 1.018 28 R CB 0.037 29.916 30.300 -0.701 0.000 0.888 28 R HN 0.080 nan 8.270 nan 0.000 0.471 29 F N -1.377 118.529 119.950 -0.074 0.000 2.538 29 F HA 0.163 4.690 4.527 0.000 0.000 0.325 29 F C 1.662 177.434 175.800 -0.047 0.000 1.066 29 F CA -0.965 57.000 58.000 -0.058 0.000 0.946 29 F CB 1.567 40.527 39.000 -0.066 0.000 1.199 29 F HN -0.165 nan 8.300 nan 0.000 0.473 30 T N -2.977 111.669 114.554 0.153 0.000 3.043 30 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 30 T C 0.854 175.600 174.700 0.077 0.000 1.094 30 T CA 0.222 62.369 62.100 0.080 0.000 1.127 30 T CB -0.287 68.615 68.868 0.056 0.000 0.905 30 T HN 0.330 nan 8.240 nan 0.000 0.490 31 S N 2.301 118.060 115.700 0.099 0.000 2.563 31 S HA 0.171 4.641 4.470 -0.000 0.000 0.284 31 S C -0.020 174.592 174.600 0.020 0.000 1.331 31 S CA -0.374 57.858 58.200 0.053 0.000 1.047 31 S CB 0.201 63.412 63.200 0.019 0.000 0.859 31 S HN 0.426 nan 8.310 nan 0.000 0.514 32 D N 1.134 121.542 120.400 0.014 0.000 2.304 32 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 32 D C -0.461 175.733 176.300 -0.177 0.000 1.089 32 D CA -0.060 53.884 54.000 -0.093 0.000 0.910 32 D CB 1.129 41.938 40.800 0.015 0.000 1.199 32 D HN 0.138 nan 8.370 nan 0.000 0.426 33 V N 2.204 121.841 119.914 -0.462 0.000 2.789 33 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 33 V C -0.785 174.894 176.094 -0.692 0.000 1.073 33 V CA -0.752 61.357 62.300 -0.318 0.000 0.921 33 V CB 1.501 33.301 31.823 -0.040 0.000 1.009 33 V HN 0.361 nan 8.190 nan 0.000 0.426 34 F N 2.962 122.955 119.950 0.072 0.000 2.629 34 F HA 0.731 5.258 4.527 0.000 0.000 0.316 34 F C -0.403 175.410 175.800 0.022 0.000 1.081 34 F CA -0.845 57.176 58.000 0.036 0.000 0.954 34 F CB 1.829 40.841 39.000 0.020 0.000 1.337 34 F HN 0.136 nan 8.300 nan 0.000 0.474 35 L N 1.267 122.590 121.223 0.168 0.000 2.381 35 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 35 L C -1.072 175.844 176.870 0.076 0.000 0.997 35 L CA -0.571 54.313 54.840 0.074 0.000 0.818 35 L CB 2.447 44.485 42.059 -0.035 0.000 1.310 35 L HN 0.718 nan 8.230 nan 0.000 0.416 36 E N 3.293 123.524 120.200 0.051 0.000 2.314 36 E HA 0.465 4.815 4.350 -0.000 0.000 0.272 36 E C -1.610 174.999 176.600 0.015 0.000 0.884 36 E CA -0.767 55.652 56.400 0.031 0.000 0.753 36 E CB 2.632 32.346 29.700 0.023 0.000 1.213 36 E HN 0.438 nan 8.360 nan 0.000 0.432 37 K N 3.398 123.803 120.400 0.007 0.000 2.553 37 K HA 0.205 4.525 4.320 -0.000 0.000 0.250 37 K C -1.365 175.235 176.600 0.000 0.000 0.953 37 K CA -0.483 55.806 56.287 0.003 0.000 0.800 37 K CB 1.032 33.532 32.500 -0.000 0.000 1.243 37 K HN 0.583 nan 8.250 nan 0.000 0.435 38 D N 3.315 123.715 120.400 -0.001 0.000 2.686 38 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 38 D C 0.683 176.980 176.300 -0.004 0.000 1.160 38 D CA 2.071 56.069 54.000 -0.003 0.000 0.645 38 D CB -1.135 39.664 40.800 -0.003 0.000 1.039 38 D HN 1.088 nan 8.370 nan 0.000 0.423 39 G N -0.696 108.100 108.800 -0.006 0.000 2.184 39 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 39 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 39 G C 0.352 175.247 174.900 -0.008 0.000 0.975 39 G CA 0.793 45.887 45.100 -0.009 0.000 0.642 39 G HN 0.617 nan 8.290 nan 0.000 0.536 40 K N 0.696 121.093 120.400 -0.004 0.000 2.339 40 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 40 K C -0.198 176.407 176.600 0.008 0.000 0.986 40 K CA -0.809 55.478 56.287 0.001 0.000 0.866 40 K CB 0.855 33.356 32.500 0.002 0.000 1.103 40 K HN 0.214 nan 8.250 nan 0.000 0.441 41 K N 3.858 124.265 120.400 0.012 0.000 2.244 41 K HA 0.529 4.849 4.320 -0.000 0.000 0.260 41 K C -1.015 175.631 176.600 0.077 0.000 0.951 41 K CA -0.910 55.399 56.287 0.036 0.000 0.826 41 K CB 1.257 33.752 32.500 -0.009 0.000 1.108 41 K HN 0.465 nan 8.250 nan 0.000 0.433 42 V N 0.690 120.675 119.914 0.118 0.000 2.864 42 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 42 V C -0.687 175.525 176.094 0.197 0.000 1.073 42 V CA -1.187 61.184 62.300 0.118 0.000 0.956 42 V CB 1.678 33.523 31.823 0.036 0.000 1.023 42 V HN 0.859 nan 8.190 nan 0.000 0.435 43 N N 2.538 121.323 118.700 0.142 0.000 2.431 43 N HA 0.344 5.084 4.740 -0.000 0.000 0.265 43 N C 0.824 176.278 175.510 -0.094 0.000 1.184 43 N CA 0.445 53.494 53.050 -0.002 0.000 0.943 43 N CB 1.478 39.969 38.487 0.007 0.000 1.080 43 N HN 1.042 nan 8.380 nan 0.000 0.477 44 A N 4.213 126.930 122.820 -0.172 0.000 2.235 44 A HA 0.020 4.340 4.320 -0.000 0.000 0.208 44 A C 1.493 179.086 177.584 0.016 0.000 1.172 44 A CA 0.718 52.685 52.037 -0.116 0.000 0.786 44 A CB -0.100 18.863 19.000 -0.061 0.000 0.804 44 A HN 0.736 nan 8.150 nan 0.000 0.479 45 K N -0.111 120.260 120.400 -0.048 0.000 2.387 45 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 45 K C 0.144 176.741 176.600 -0.004 0.000 1.022 45 K CA 0.088 56.378 56.287 0.004 0.000 1.128 45 K CB 0.281 32.756 32.500 -0.043 0.000 0.853 45 K HN 0.291 nan 8.250 nan 0.000 0.523 46 S N 1.123 116.810 115.700 -0.021 0.000 2.456 46 S HA 0.395 4.865 4.470 -0.000 0.000 0.316 46 S C 0.189 174.781 174.600 -0.014 0.000 1.089 46 S CA -0.810 57.383 58.200 -0.012 0.000 1.101 46 S CB 0.484 63.677 63.200 -0.011 0.000 0.995 46 S HN 0.081 nan 8.310 nan 0.000 0.468 53 L N 4.157 125.368 121.223 -0.020 0.000 2.455 53 L HA 0.717 5.057 4.340 -0.000 0.000 0.272 53 L C 0.571 177.432 176.870 -0.016 0.000 1.174 53 L CA 0.569 55.398 54.840 -0.018 0.000 0.869 53 L CB 0.636 42.679 42.059 -0.026 0.000 1.130 53 L HN 0.469 nan 8.230 nan 0.000 0.474 54 A N 6.319 129.133 122.820 -0.011 0.000 2.444 54 A HA 0.521 4.841 4.320 -0.000 0.000 0.287 54 A C -0.398 177.180 177.584 -0.010 0.000 1.195 54 A CA 0.208 52.240 52.037 -0.009 0.000 0.858 54 A CB -0.677 18.320 19.000 -0.006 0.000 1.117 54 A HN 0.984 nan 8.150 nan 0.000 0.521 55 V N 0.172 120.079 119.914 -0.012 0.000 3.049 55 V HA 0.905 5.025 4.120 -0.000 0.000 0.309 55 V C -0.286 175.802 176.094 -0.010 0.000 1.148 55 V CA -0.538 61.755 62.300 -0.012 0.000 0.990 55 V CB 1.923 33.735 31.823 -0.018 0.000 1.039 55 V HN 0.601 nan 8.190 nan 0.000 0.430 56 S N 1.178 116.873 115.700 -0.008 0.000 2.526 56 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 56 S C -0.097 174.498 174.600 -0.008 0.000 1.092 56 S CA -0.532 57.664 58.200 -0.007 0.000 0.980 56 S CB 1.898 65.095 63.200 -0.005 0.000 1.048 56 S HN 1.025 nan 8.310 nan 0.000 0.483 57 T N 2.161 116.710 114.554 -0.008 0.000 2.934 57 T HA 0.391 4.741 4.350 -0.000 0.000 0.306 57 T C 1.422 176.117 174.700 -0.009 0.000 1.042 57 T CA 1.309 63.403 62.100 -0.010 0.000 1.145 57 T CB 0.174 69.036 68.868 -0.011 0.000 0.982 57 T HN 1.169 nan 8.240 nan 0.000 0.544 58 G N 2.350 111.145 108.800 -0.009 0.000 2.213 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 58 G C 0.448 175.345 174.900 -0.004 0.000 0.991 58 G CA 0.207 45.302 45.100 -0.007 0.000 0.629 58 G HN 0.944 nan 8.290 nan 0.000 0.517 59 T N 0.992 115.543 114.554 -0.004 0.000 2.816 59 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 59 T C -0.093 174.607 174.700 -0.000 0.000 0.993 59 T CA -0.160 61.938 62.100 -0.002 0.000 0.994 59 T CB 0.786 69.652 68.868 -0.004 0.000 1.025 59 T HN 0.171 nan 8.240 nan 0.000 0.529 60 E N 1.239 121.440 120.200 0.002 0.000 2.231 60 E HA 0.515 4.865 4.350 -0.000 0.000 0.277 60 E C -0.363 176.241 176.600 0.006 0.000 0.999 60 E CA -0.498 55.906 56.400 0.005 0.000 0.827 60 E CB 1.709 31.412 29.700 0.006 0.000 1.101 60 E HN 0.524 nan 8.360 nan 0.000 0.393 61 V N -0.852 119.070 119.914 0.012 0.000 3.130 61 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 61 V C -0.214 175.895 176.094 0.024 0.000 1.158 61 V CA -0.856 61.452 62.300 0.014 0.000 1.029 61 V CB 2.078 33.906 31.823 0.008 0.000 1.057 61 V HN 0.499 nan 8.190 nan 0.000 0.436 62 T N 3.779 118.350 114.554 0.029 0.000 2.758 62 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 62 T C -0.614 174.123 174.700 0.061 0.000 0.981 62 T CA -0.072 62.051 62.100 0.039 0.000 0.965 62 T CB 0.977 69.863 68.868 0.029 0.000 0.927 62 T HN 0.817 nan 8.240 nan 0.000 0.448 63 L N 5.467 126.736 121.223 0.075 0.000 2.312 63 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 63 L C -1.019 175.915 176.870 0.107 0.000 1.070 63 L CA -0.228 54.678 54.840 0.110 0.000 0.805 63 L CB 0.335 42.469 42.059 0.126 0.000 1.174 63 L HN 0.603 nan 8.230 nan 0.000 0.434 64 I N 4.889 125.551 120.570 0.153 0.000 2.533 64 I HA 0.708 4.878 4.170 -0.000 0.000 0.290 64 I C -0.612 175.622 176.117 0.194 0.000 1.056 64 I CA -0.629 60.772 61.300 0.169 0.000 1.057 64 I CB 1.921 40.053 38.000 0.220 0.000 1.240 64 I HN 0.766 nan 8.210 nan 0.000 0.423 65 A N 6.298 129.192 122.820 0.122 0.000 2.393 65 A HA 0.828 5.148 4.320 -0.000 0.000 0.306 65 A C -1.163 176.476 177.584 0.091 0.000 1.050 65 A CA -0.536 51.551 52.037 0.083 0.000 0.724 65 A CB 1.679 20.665 19.000 -0.024 0.000 1.248 65 A HN 0.691 nan 8.150 nan 0.000 0.424 66 Q N 1.738 121.607 119.800 0.115 0.000 2.263 66 Q HA 0.695 5.035 4.340 -0.000 0.000 0.266 66 Q C -0.304 175.744 176.000 0.080 0.000 1.002 66 Q CA -0.542 55.321 55.803 0.100 0.000 0.790 66 Q CB 2.022 30.841 28.738 0.136 0.000 1.272 66 Q HN 1.971 nan 8.270 nan 0.000 0.435 67 G N 1.540 110.371 108.800 0.052 0.000 2.341 67 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.293 67 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.293 67 G C -0.224 174.698 174.900 0.037 0.000 1.298 67 G CA -0.097 45.031 45.100 0.047 0.000 0.868 67 G HN 0.536 nan 8.290 nan 0.000 0.540 68 E N -0.294 119.931 120.200 0.040 0.000 2.085 68 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 68 E C 1.469 178.093 176.600 0.040 0.000 0.994 68 E CA 2.515 58.938 56.400 0.037 0.000 0.801 68 E CB 0.026 29.749 29.700 0.039 0.000 0.743 68 E HN 0.507 nan 8.360 nan 0.000 0.453 69 D N -0.506 119.929 120.400 0.057 0.000 2.525 69 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 69 D C 0.841 177.131 176.300 -0.017 0.000 1.202 69 D CA 0.231 54.270 54.000 0.065 0.000 0.828 69 D CB -0.491 40.417 40.800 0.181 0.000 1.008 69 D HN 0.557 nan 8.370 nan 0.000 0.493 70 E N 0.096 120.280 120.200 -0.026 0.000 2.130 70 E HA -0.393 3.957 4.350 -0.000 0.000 0.196 70 E C 1.613 178.146 176.600 -0.111 0.000 0.998 70 E CA 1.020 57.379 56.400 -0.069 0.000 0.806 70 E CB -0.114 29.576 29.700 -0.017 0.000 0.738 70 E HN 0.209 nan 8.360 nan 0.000 0.459 71 Q N 1.270 121.027 119.800 -0.073 0.000 2.046 71 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 71 Q C 1.721 177.649 176.000 -0.120 0.000 0.975 71 Q CA 2.243 58.003 55.803 -0.072 0.000 0.836 71 Q CB 0.016 28.734 28.738 -0.033 0.000 0.896 71 Q HN 0.431 nan 8.270 nan 0.000 0.428 72 E N -0.086 120.038 120.200 -0.126 0.000 2.072 72 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 72 E C 1.863 178.158 176.600 -0.508 0.000 0.985 72 E CA 1.248 57.560 56.400 -0.147 0.000 0.801 72 E CB -0.431 29.295 29.700 0.042 0.000 0.750 72 E HN 0.459 nan 8.360 nan 0.000 0.452 73 A N 0.921 123.214 122.820 -0.877 0.000 1.877 73 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 73 A C 2.204 179.389 177.584 -0.664 0.000 1.186 73 A CA 1.354 52.513 52.037 -1.462 0.000 0.620 73 A CB -0.734 17.685 19.000 -0.968 0.000 0.822 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 L N 0.125 121.135 121.223 -0.355 0.000 2.046 74 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 74 L C 2.298 179.087 176.870 -0.134 0.000 1.077 74 L CA 2.458 57.195 54.840 -0.173 0.000 0.747 74 L CB -0.555 41.449 42.059 -0.092 0.000 0.896 74 L HN 0.533 nan 8.230 nan 0.000 0.432 75 E N -0.673 119.443 120.200 -0.138 0.000 2.077 75 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 75 E C 2.125 178.692 176.600 -0.055 0.000 0.989 75 E CA 1.346 57.703 56.400 -0.072 0.000 0.800 75 E CB -0.117 29.553 29.700 -0.050 0.000 0.746 75 E HN 0.278 nan 8.360 nan 0.000 0.452 76 K N 1.215 121.556 120.400 -0.098 0.000 2.057 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 76 K C 1.959 178.545 176.600 -0.024 0.000 1.050 76 K CA 0.952 57.229 56.287 -0.018 0.000 0.935 76 K CB -0.179 32.367 32.500 0.076 0.000 0.715 76 K HN 0.045 nan 8.250 nan 0.000 0.439 77 L N -0.263 120.886 121.223 -0.122 0.000 2.156 77 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 77 L C 2.387 179.311 176.870 0.091 0.000 1.095 77 L CA 0.998 55.769 54.840 -0.116 0.000 0.770 77 L CB -0.532 41.358 42.059 -0.282 0.000 0.914 77 L HN 0.213 nan 8.230 nan 0.000 0.439 78 A N 0.298 123.152 122.820 0.056 0.000 1.902 78 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 78 A C 2.555 180.187 177.584 0.080 0.000 1.181 78 A CA 1.710 53.795 52.037 0.080 0.000 0.623 78 A CB -0.679 18.344 19.000 0.039 0.000 0.818 78 A HN 0.375 nan 8.150 nan 0.000 0.443 79 A N -1.466 121.393 122.820 0.065 0.000 1.902 79 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 79 A C 2.148 179.776 177.584 0.074 0.000 1.181 79 A CA 1.713 53.785 52.037 0.058 0.000 0.623 79 A CB -0.830 18.203 19.000 0.055 0.000 0.818 79 A HN 0.743 nan 8.150 nan 0.000 0.443 80 Y N 0.634 120.943 120.300 0.015 0.000 2.114 80 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 80 Y C 2.355 178.307 175.900 0.086 0.000 1.143 80 Y CA 2.085 60.205 58.100 0.034 0.000 1.135 80 Y CB -0.431 38.023 38.460 -0.010 0.000 0.980 80 Y HN 0.054 nan 8.280 nan 0.000 0.499 81 V N 0.789 120.784 119.914 0.136 0.000 2.407 81 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 81 V C 1.792 177.864 176.094 -0.037 0.000 1.055 81 V CA 2.349 64.697 62.300 0.080 0.000 1.049 81 V CB -0.635 31.321 31.823 0.221 0.000 0.662 81 V HN 0.511 nan 8.190 nan 0.000 0.455 82 Q N -0.687 119.102 119.800 -0.019 0.000 2.365 82 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 82 Q C -0.023 175.943 176.000 -0.056 0.000 0.929 82 Q CA -0.085 55.702 55.803 -0.027 0.000 0.948 82 Q CB 0.165 28.903 28.738 0.001 0.000 1.043 82 Q HN 0.648 nan 8.270 nan 0.000 0.505 83 E N 0.871 121.005 120.200 -0.111 0.000 2.297 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.228 83 E C -0.790 175.778 176.600 -0.054 0.000 1.213 83 E CA 0.468 56.800 56.400 -0.113 0.000 0.712 83 E CB -1.066 28.573 29.700 -0.102 0.000 1.202 83 E HN 0.488 nan 8.360 nan 0.000 0.376 84 E N -0.102 120.080 120.200 -0.031 0.000 3.575 84 E HA 0.148 4.498 4.350 -0.000 0.000 0.201 84 E C -0.369 176.238 176.600 0.012 0.000 0.999 84 E CA -0.267 56.129 56.400 -0.006 0.000 1.315 84 E CB 1.131 30.830 29.700 -0.001 0.000 1.146 84 E HN -0.030 nan 8.360 nan 0.000 0.453 85 V N 2.103 122.027 119.914 0.017 0.000 2.585 85 V HA 0.020 4.140 4.120 -0.000 0.000 0.296 85 V C 0.544 176.659 176.094 0.034 0.000 1.035 85 V CA 0.267 62.594 62.300 0.046 0.000 1.084 85 V CB 0.348 32.215 31.823 0.072 0.000 0.953 85 V HN 0.356 nan 8.190 nan 0.000 0.483 86 L N 4.911 126.156 121.223 0.036 0.000 2.375 86 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 86 L C 0.710 177.596 176.870 0.026 0.000 1.107 86 L CA -0.268 54.588 54.840 0.027 0.000 0.806 86 L CB 0.623 42.698 42.059 0.026 0.000 1.146 86 L HN 0.669 nan 8.230 nan 0.000 0.447 87 Q N 0.000 119.812 119.800 0.019 0.000 2.315 87 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 87 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 87 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481