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 3f51_1_A DATA FIRST_RESID 21 DATA SEQUENCE PEPLLREALG AALRSFRADK GVTLRELAEA SRVSPGYLSE LERGRKEVSS DATA SEQUENCE ELLASVCHAL GASVADVLIE AAGSMALQAA QEDLARVLEW SHPQ 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.298 177.300 -0.004 0.000 1.155 21 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 21 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 22 E N 0.775 120.973 120.200 -0.004 0.000 2.452 22 E HA 0.344 4.694 4.350 0.000 0.000 0.261 22 E C -1.850 174.749 176.600 -0.003 0.000 0.987 22 E CA -0.695 55.704 56.400 -0.003 0.000 0.926 22 E CB 0.383 30.081 29.700 -0.003 0.000 0.934 22 E HN 0.262 nan 8.360 nan 0.000 0.452 23 P HA -0.027 nan 4.420 nan 0.000 0.267 23 P C -0.619 176.678 177.300 -0.004 0.000 1.200 23 P CA 0.193 63.291 63.100 -0.002 0.000 0.772 23 P CB 0.391 32.091 31.700 0.000 0.000 0.855 24 L N 2.550 123.769 121.223 -0.006 0.000 2.467 24 L HA 0.001 4.341 4.340 0.000 0.000 0.270 24 L C 1.953 178.818 176.870 -0.009 0.000 1.205 24 L CA -0.509 54.327 54.840 -0.008 0.000 0.828 24 L CB 0.018 42.070 42.059 -0.011 0.000 1.101 24 L HN 0.382 nan 8.230 nan 0.000 0.479 25 L N 2.966 124.184 121.223 -0.009 0.000 2.013 25 L HA -0.235 4.105 4.340 0.000 0.000 0.212 25 L C 2.801 179.663 176.870 -0.015 0.000 1.073 25 L CA 2.011 56.845 54.840 -0.011 0.000 0.753 25 L CB -0.642 41.410 42.059 -0.011 0.000 0.890 25 L HN 0.747 nan 8.230 nan 0.000 0.432 26 R N -0.639 119.849 120.500 -0.019 0.000 2.152 26 R HA -0.080 4.260 4.340 0.000 0.000 0.232 26 R C 1.968 178.253 176.300 -0.025 0.000 1.117 26 R CA 1.412 57.496 56.100 -0.026 0.000 0.981 26 R CB -1.179 29.101 30.300 -0.034 0.000 0.870 26 R HN 0.483 nan 8.270 nan 0.000 0.451 27 E N 1.832 122.021 120.200 -0.019 0.000 2.046 27 E HA 0.015 4.365 4.350 0.000 0.000 0.190 27 E C 2.173 178.769 176.600 -0.006 0.000 0.982 27 E CA 1.108 57.500 56.400 -0.014 0.000 0.800 27 E CB -0.600 29.094 29.700 -0.011 0.000 0.756 27 E HN 0.597 nan 8.360 nan 0.000 0.449 28 A N 0.461 123.279 122.820 -0.003 0.000 1.877 28 A HA 0.019 4.339 4.320 0.000 0.000 0.216 28 A C 2.533 180.120 177.584 0.005 0.000 1.186 28 A CA 1.584 53.624 52.037 0.005 0.000 0.620 28 A CB -0.469 18.533 19.000 0.004 0.000 0.822 28 A HN 0.446 nan 8.150 nan 0.000 0.443 29 L N -0.747 120.471 121.223 -0.008 0.000 2.093 29 L HA -0.096 4.244 4.340 0.000 0.000 0.208 29 L C 2.825 179.686 176.870 -0.014 0.000 1.085 29 L CA 0.954 55.783 54.840 -0.019 0.000 0.755 29 L CB -0.747 41.292 42.059 -0.034 0.000 0.904 29 L HN 0.502 nan 8.230 nan 0.000 0.435 30 G N -0.362 108.430 108.800 -0.014 0.000 2.421 30 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 30 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 30 G C 1.772 176.678 174.900 0.011 0.000 1.171 30 G CA 0.795 45.888 45.100 -0.011 0.000 0.775 30 G HN 0.456 nan 8.290 nan 0.000 0.543 31 A N 1.099 123.929 122.820 0.017 0.000 1.933 31 A HA 0.282 4.602 4.320 0.000 0.000 0.218 31 A C 2.806 180.431 177.584 0.069 0.000 1.175 31 A CA 2.228 54.285 52.037 0.034 0.000 0.628 31 A CB -0.743 18.273 19.000 0.028 0.000 0.814 31 A HN 0.771 nan 8.150 nan 0.000 0.444 32 A N -0.183 122.685 122.820 0.080 0.000 1.877 32 A HA -0.044 4.276 4.320 0.000 0.000 0.216 32 A C 2.168 179.884 177.584 0.219 0.000 1.186 32 A CA 1.465 53.599 52.037 0.162 0.000 0.620 32 A CB -0.634 18.430 19.000 0.106 0.000 0.822 32 A HN 0.466 nan 8.150 nan 0.000 0.443 33 L N -0.999 120.270 121.223 0.078 0.000 2.042 33 L HA -0.230 4.110 4.340 0.000 0.000 0.210 33 L C 2.794 179.737 176.870 0.122 0.000 1.076 33 L CA 1.886 56.762 54.840 0.059 0.000 0.749 33 L CB -0.431 41.626 42.059 -0.003 0.000 0.893 33 L HN 0.480 nan 8.230 nan 0.000 0.432 34 R N 0.086 120.641 120.500 0.092 0.000 2.081 34 R HA -0.131 4.209 4.340 0.000 0.000 0.235 34 R C 2.276 178.633 176.300 0.095 0.000 1.131 34 R CA 2.052 58.197 56.100 0.076 0.000 0.960 34 R CB -0.507 29.820 30.300 0.046 0.000 0.856 34 R HN 0.157 nan 8.270 nan 0.000 0.436 35 S N -0.175 115.598 115.700 0.122 0.000 2.368 35 S HA -0.049 4.421 4.470 0.000 0.000 0.224 35 S C 1.568 176.206 174.600 0.063 0.000 1.029 35 S CA 1.281 59.526 58.200 0.075 0.000 0.988 35 S CB -0.361 62.875 63.200 0.059 0.000 0.838 35 S HN 0.264 nan 8.310 nan 0.000 0.462 36 F N 1.672 121.625 119.950 0.005 0.000 2.186 36 F HA 0.010 4.537 4.527 0.000 0.000 0.299 36 F C 2.508 178.313 175.800 0.009 0.000 1.090 36 F CA 1.054 59.059 58.000 0.008 0.000 1.307 36 F CB -0.323 38.683 39.000 0.010 0.000 1.019 36 F HN 0.068 nan 8.300 nan 0.000 0.489 37 R N 0.370 120.983 120.500 0.188 0.000 2.066 37 R HA -0.111 4.229 4.340 0.000 0.000 0.232 37 R C 2.381 178.719 176.300 0.062 0.000 1.131 37 R CA 1.323 57.488 56.100 0.107 0.000 0.955 37 R CB -0.539 29.810 30.300 0.082 0.000 0.851 37 R HN 0.207 nan 8.270 nan 0.000 0.432 38 A N 1.061 123.909 122.820 0.046 0.000 1.908 38 A HA -0.246 4.074 4.320 0.000 0.000 0.218 38 A C 1.848 179.430 177.584 -0.002 0.000 1.181 38 A CA 2.019 54.067 52.037 0.018 0.000 0.627 38 A CB -0.891 18.116 19.000 0.011 0.000 0.818 38 A HN 0.557 nan 8.150 nan 0.000 0.445 39 D N -0.342 120.043 120.400 -0.025 0.000 2.133 39 D HA -0.158 4.482 4.640 0.000 0.000 0.195 39 D C 2.013 178.300 176.300 -0.022 0.000 0.997 39 D CA 2.531 56.497 54.000 -0.056 0.000 0.840 39 D CB -0.106 40.608 40.800 -0.143 0.000 0.947 39 D HN 0.441 nan 8.370 nan 0.000 0.452 40 K N -0.541 119.865 120.400 0.010 0.000 2.400 40 K HA 0.364 4.684 4.320 0.000 0.000 0.194 40 K C 1.662 178.274 176.600 0.020 0.000 1.033 40 K CA 1.007 57.308 56.287 0.024 0.000 1.021 40 K CB -0.720 31.812 32.500 0.053 0.000 0.808 40 K HN 0.434 nan 8.250 nan 0.000 0.505 41 G N -0.350 108.460 108.800 0.017 0.000 2.147 41 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 41 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 41 G C 0.165 175.077 174.900 0.020 0.000 1.005 41 G CA 0.202 45.310 45.100 0.014 0.000 0.713 41 G HN 0.662 nan 8.290 nan 0.000 0.515 42 V N 1.794 121.725 119.914 0.028 0.000 2.509 42 V HA 0.629 4.749 4.120 0.000 0.000 0.284 42 V C 1.293 177.403 176.094 0.028 0.000 1.047 42 V CA 0.166 62.483 62.300 0.030 0.000 0.952 42 V CB 1.408 33.254 31.823 0.039 0.000 0.988 42 V HN 0.709 nan 8.190 nan 0.000 0.469 43 T N 2.442 117.010 114.554 0.024 0.000 2.849 43 T HA 0.288 4.638 4.350 0.000 0.000 0.284 43 T C 0.943 175.659 174.700 0.026 0.000 1.004 43 T CA -0.416 61.697 62.100 0.022 0.000 1.021 43 T CB 1.039 69.918 68.868 0.018 0.000 1.013 43 T HN 0.365 nan 8.240 nan 0.000 0.527 44 L N 0.612 121.850 121.223 0.025 0.000 2.056 44 L HA 0.137 4.477 4.340 0.000 0.000 0.207 44 L C 2.875 179.762 176.870 0.029 0.000 1.078 44 L CA 1.650 56.508 54.840 0.028 0.000 0.749 44 L CB -0.890 41.185 42.059 0.026 0.000 0.901 44 L HN 0.852 nan 8.230 nan 0.000 0.433 45 R N -0.427 120.087 120.500 0.024 0.000 2.096 45 R HA -0.168 4.172 4.340 0.000 0.000 0.235 45 R C 2.107 178.419 176.300 0.021 0.000 1.127 45 R CA 1.728 57.842 56.100 0.023 0.000 0.968 45 R CB -0.190 30.121 30.300 0.018 0.000 0.861 45 R HN 0.529 nan 8.270 nan 0.000 0.440 46 E N 0.258 120.470 120.200 0.020 0.000 2.110 46 E HA -0.225 4.125 4.350 0.000 0.000 0.193 46 E C 1.901 178.514 176.600 0.022 0.000 0.988 46 E CA 1.204 57.616 56.400 0.020 0.000 0.804 46 E CB -0.089 29.623 29.700 0.020 0.000 0.745 46 E HN 0.217 nan 8.360 nan 0.000 0.458 47 L N 0.614 121.853 121.223 0.027 0.000 2.131 47 L HA 0.023 4.363 4.340 0.000 0.000 0.206 47 L C 2.157 179.043 176.870 0.026 0.000 1.087 47 L CA 1.610 56.468 54.840 0.029 0.000 0.767 47 L CB -0.467 41.613 42.059 0.034 0.000 0.917 47 L HN 0.008 nan 8.230 nan 0.000 0.441 48 A N -0.752 122.086 122.820 0.030 0.000 1.902 48 A HA -0.259 4.062 4.320 0.000 0.000 0.217 48 A C 2.310 179.903 177.584 0.014 0.000 1.181 48 A CA 1.797 53.852 52.037 0.030 0.000 0.623 48 A CB -0.706 18.318 19.000 0.040 0.000 0.818 48 A HN 0.602 nan 8.150 nan 0.000 0.443 49 E N -0.050 120.158 120.200 0.013 0.000 2.038 49 E HA -0.171 4.179 4.350 0.000 0.000 0.195 49 E C 2.165 178.769 176.600 0.006 0.000 1.000 49 E CA 1.166 57.570 56.400 0.007 0.000 0.803 49 E CB -0.284 29.422 29.700 0.009 0.000 0.750 49 E HN 0.517 nan 8.360 nan 0.000 0.448 50 A N 0.298 123.124 122.820 0.011 0.000 1.978 50 A HA -0.133 4.188 4.320 0.000 0.000 0.220 50 A C 2.208 179.796 177.584 0.006 0.000 1.170 50 A CA 1.836 53.880 52.037 0.012 0.000 0.636 50 A CB -0.239 18.772 19.000 0.019 0.000 0.810 50 A HN 0.267 nan 8.150 nan 0.000 0.448 51 S N -1.113 114.588 115.700 0.003 0.000 2.548 51 S HA 0.124 4.594 4.470 0.000 0.000 0.215 51 S C 0.208 174.793 174.600 -0.024 0.000 0.976 51 S CA -0.032 58.163 58.200 -0.008 0.000 0.908 51 S CB 0.176 63.374 63.200 -0.002 0.000 0.781 51 S HN 0.544 nan 8.310 nan 0.000 0.519 52 R N 0.239 120.725 120.500 -0.023 0.000 3.423 52 R HA -0.111 4.229 4.340 0.000 0.000 0.271 52 R C -0.405 175.853 176.300 -0.070 0.000 1.093 52 R CA 0.705 56.782 56.100 -0.039 0.000 0.730 52 R CB -3.159 27.118 30.300 -0.040 0.000 1.190 52 R HN 0.489 nan 8.270 nan 0.000 0.437 53 V N -3.471 116.405 119.914 -0.063 0.000 3.102 53 V HA 0.821 4.942 4.120 0.000 0.000 0.312 53 V C 0.789 176.866 176.094 -0.028 0.000 1.135 53 V CA -0.594 61.641 62.300 -0.107 0.000 1.022 53 V CB 2.390 34.117 31.823 -0.160 0.000 1.056 53 V HN 0.347 nan 8.190 nan 0.000 0.436 54 S N 0.896 116.590 115.700 -0.010 0.000 2.576 54 S HA 0.376 4.847 4.470 0.000 0.000 0.276 54 S C -1.661 172.989 174.600 0.082 0.000 1.339 54 S CA -0.404 57.819 58.200 0.039 0.000 1.039 54 S CB 0.744 63.975 63.200 0.052 0.000 0.902 54 S HN 0.726 nan 8.310 nan 0.000 0.516 55 P HA -0.051 nan 4.420 nan 0.000 0.216 55 P C 1.748 179.089 177.300 0.069 0.000 1.153 55 P CA 1.745 64.880 63.100 0.058 0.000 0.858 55 P CB -0.465 31.257 31.700 0.037 0.000 0.789 56 G N -1.540 107.303 108.800 0.071 0.000 2.440 56 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 56 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 56 G C 1.588 176.538 174.900 0.083 0.000 1.154 56 G CA 0.655 45.793 45.100 0.063 0.000 0.767 56 G HN 0.258 nan 8.290 nan 0.000 0.552 57 Y N 0.258 120.557 120.300 -0.002 0.000 2.200 57 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 57 Y C 2.477 178.374 175.900 -0.005 0.000 1.137 57 Y CA 1.264 59.362 58.100 -0.004 0.000 1.163 57 Y CB -0.132 38.324 38.460 -0.006 0.000 0.988 57 Y HN 0.134 nan 8.280 nan 0.000 0.518 58 L N -0.487 120.855 121.223 0.198 0.000 2.093 58 L HA -0.132 4.209 4.340 0.000 0.000 0.208 58 L C 2.672 179.548 176.870 0.011 0.000 1.085 58 L CA 2.069 56.972 54.840 0.105 0.000 0.755 58 L CB -1.170 40.954 42.059 0.107 0.000 0.904 58 L HN 0.332 nan 8.230 nan 0.000 0.435 59 S N -1.017 114.689 115.700 0.010 0.000 2.368 59 S HA -0.178 4.292 4.470 0.000 0.000 0.225 59 S C 1.923 176.494 174.600 -0.047 0.000 1.030 59 S CA 1.296 59.490 58.200 -0.010 0.000 0.999 59 S CB -0.264 62.937 63.200 0.001 0.000 0.844 59 S HN 0.527 nan 8.310 nan 0.000 0.459 60 E N 0.817 120.963 120.200 -0.090 0.000 2.106 60 E HA -0.081 4.269 4.350 0.000 0.000 0.192 60 E C 2.109 178.612 176.600 -0.161 0.000 0.984 60 E CA 0.882 57.203 56.400 -0.132 0.000 0.806 60 E CB -0.611 28.979 29.700 -0.182 0.000 0.750 60 E HN 0.527 nan 8.360 nan 0.000 0.458 61 L N 1.919 123.015 121.223 -0.211 0.000 2.012 61 L HA -0.191 4.149 4.340 0.000 0.000 0.210 61 L C 1.919 178.740 176.870 -0.082 0.000 1.073 61 L CA 1.932 56.671 54.840 -0.168 0.000 0.748 61 L CB -0.445 41.526 42.059 -0.147 0.000 0.891 61 L HN 0.019 nan 8.230 nan 0.000 0.431 62 E N -0.501 119.668 120.200 -0.051 0.000 2.153 62 E HA -0.214 4.136 4.350 0.000 0.000 0.194 62 E C 1.955 178.541 176.600 -0.024 0.000 0.988 62 E CA 1.131 57.518 56.400 -0.023 0.000 0.811 62 E CB -0.116 29.582 29.700 -0.004 0.000 0.746 62 E HN 0.525 nan 8.360 nan 0.000 0.466 63 R N -0.420 120.057 120.500 -0.037 0.000 2.320 63 R HA 0.071 4.411 4.340 0.000 0.000 0.211 63 R C 0.960 177.238 176.300 -0.036 0.000 0.931 63 R CA 0.437 56.518 56.100 -0.031 0.000 1.071 63 R CB 0.397 30.677 30.300 -0.033 0.000 1.025 63 R HN 0.206 nan 8.270 nan 0.000 0.495 64 G N 1.540 110.313 108.800 -0.045 0.000 2.160 64 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 64 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 64 G C 0.687 175.555 174.900 -0.054 0.000 1.008 64 G CA 0.252 45.325 45.100 -0.044 0.000 0.724 64 G HN 0.393 nan 8.290 nan 0.000 0.514 65 R N -0.821 119.633 120.500 -0.076 0.000 2.362 65 R HA 0.215 4.555 4.340 0.000 0.000 0.227 65 R C 0.342 176.575 176.300 -0.113 0.000 0.905 65 R CA 0.173 56.224 56.100 -0.081 0.000 1.067 65 R CB 0.411 30.666 30.300 -0.074 0.000 1.078 65 R HN 0.138 nan 8.270 nan 0.000 0.516 66 K N 1.078 121.391 120.400 -0.145 0.000 2.498 66 K HA 0.241 4.561 4.320 0.000 0.000 0.254 66 K C -0.855 175.675 176.600 -0.117 0.000 0.933 66 K CA -0.665 55.512 56.287 -0.185 0.000 0.806 66 K CB 2.470 34.721 32.500 -0.415 0.000 1.301 66 K HN -0.120 nan 8.250 nan 0.000 0.432 67 E N 2.152 122.313 120.200 -0.065 0.000 2.223 67 E HA 0.154 4.504 4.350 0.000 0.000 0.282 67 E C 0.015 176.624 176.600 0.014 0.000 1.046 67 E CA -0.458 55.929 56.400 -0.022 0.000 0.857 67 E CB 1.045 30.743 29.700 -0.004 0.000 1.055 67 E HN 0.282 nan 8.360 nan 0.000 0.409 68 V N 1.357 121.280 119.914 0.015 0.000 2.686 68 V HA 0.155 4.275 4.120 0.000 0.000 0.295 68 V C 0.895 177.015 176.094 0.042 0.000 1.055 68 V CA -0.948 61.385 62.300 0.056 0.000 1.050 68 V CB 0.817 32.655 31.823 0.026 0.000 0.984 68 V HN 0.658 nan 8.190 nan 0.000 0.482 69 S N 2.740 118.472 115.700 0.054 0.000 2.572 69 S HA 0.116 4.586 4.470 0.000 0.000 0.279 69 S C 1.215 175.815 174.600 0.000 0.000 1.341 69 S CA 0.159 58.371 58.200 0.021 0.000 1.043 69 S CB 1.020 64.228 63.200 0.013 0.000 0.887 69 S HN 0.783 nan 8.310 nan 0.000 0.516 70 S N 2.109 117.804 115.700 -0.009 0.000 2.374 70 S HA -0.157 4.314 4.470 0.000 0.000 0.227 70 S C 1.719 176.299 174.600 -0.034 0.000 1.037 70 S CA 1.868 60.054 58.200 -0.023 0.000 1.024 70 S CB -0.620 62.570 63.200 -0.016 0.000 0.861 70 S HN 0.863 nan 8.310 nan 0.000 0.456 71 E N 1.022 121.207 120.200 -0.025 0.000 2.051 71 E HA -0.099 4.252 4.350 0.000 0.000 0.192 71 E C 2.021 178.594 176.600 -0.046 0.000 0.991 71 E CA 0.705 57.086 56.400 -0.031 0.000 0.799 71 E CB -0.383 29.305 29.700 -0.021 0.000 0.748 71 E HN 0.326 nan 8.360 nan 0.000 0.449 72 L N 0.248 121.450 121.223 -0.034 0.000 2.093 72 L HA -0.059 4.281 4.340 0.000 0.000 0.208 72 L C 2.001 178.840 176.870 -0.051 0.000 1.085 72 L CA 1.233 56.054 54.840 -0.031 0.000 0.755 72 L CB -0.495 41.567 42.059 0.006 0.000 0.904 72 L HN 0.188 nan 8.230 nan 0.000 0.435 73 L N 0.097 121.285 121.223 -0.058 0.000 2.042 73 L HA -0.131 4.210 4.340 0.000 0.000 0.210 73 L C 2.529 179.286 176.870 -0.188 0.000 1.076 73 L CA 2.138 56.919 54.840 -0.098 0.000 0.749 73 L CB -1.204 40.803 42.059 -0.085 0.000 0.893 73 L HN 0.304 nan 8.230 nan 0.000 0.432 74 A N -1.540 121.153 122.820 -0.212 0.000 1.908 74 A HA -0.202 4.118 4.320 0.000 0.000 0.218 74 A C 2.373 179.659 177.584 -0.496 0.000 1.181 74 A CA 2.110 53.899 52.037 -0.414 0.000 0.627 74 A CB -0.953 17.916 19.000 -0.217 0.000 0.818 74 A HN 0.553 nan 8.150 nan 0.000 0.445 75 S N -0.405 115.170 115.700 -0.209 0.000 2.345 75 S HA -0.121 4.349 4.470 0.000 0.000 0.220 75 S C 1.918 176.461 174.600 -0.094 0.000 1.031 75 S CA 1.403 59.541 58.200 -0.103 0.000 0.996 75 S CB -0.602 62.570 63.200 -0.047 0.000 0.882 75 S HN 0.341 nan 8.310 nan 0.000 0.445 76 V N 1.460 121.316 119.914 -0.096 0.000 2.287 76 V HA -0.261 3.859 4.120 0.000 0.000 0.248 76 V C 2.535 178.576 176.094 -0.089 0.000 1.053 76 V CA 1.641 63.903 62.300 -0.064 0.000 1.027 76 V CB -1.031 30.763 31.823 -0.048 0.000 0.646 76 V HN 0.588 nan 8.190 nan 0.000 0.447 77 C N -0.355 118.834 119.300 -0.186 0.000 2.432 77 C HA -0.151 4.309 4.460 0.000 0.000 0.277 77 C C 2.682 177.661 174.990 -0.018 0.000 1.249 77 C CA 0.874 59.786 59.018 -0.176 0.000 1.725 77 C CB -1.389 26.190 27.740 -0.268 0.000 2.028 77 C HN 0.648 nan 8.230 nan 0.000 0.477 78 H N 1.070 120.125 119.070 -0.026 0.000 2.423 78 H HA 0.033 4.589 4.556 0.000 0.000 0.297 78 H C 2.396 177.726 175.328 0.004 0.000 1.075 78 H CA 1.499 57.542 56.048 -0.009 0.000 1.342 78 H CB -0.969 28.787 29.762 -0.009 0.000 1.395 78 H HN 0.500 nan 8.280 nan 0.000 0.530 79 A N 0.900 123.778 122.820 0.097 0.000 2.019 79 A HA -0.071 4.249 4.320 0.000 0.000 0.219 79 A C 2.341 179.965 177.584 0.068 0.000 1.164 79 A CA 0.922 52.998 52.037 0.066 0.000 0.644 79 A CB -0.671 18.352 19.000 0.038 0.000 0.805 79 A HN 0.338 nan 8.150 nan 0.000 0.449 80 L N -1.417 119.851 121.223 0.075 0.000 2.592 80 L HA 0.185 4.526 4.340 0.000 0.000 0.227 80 L C 1.569 178.511 176.870 0.119 0.000 1.127 80 L CA 0.459 55.358 54.840 0.098 0.000 0.884 80 L CB -0.159 41.966 42.059 0.110 0.000 1.065 80 L HN 0.564 nan 8.230 nan 0.000 0.457 81 G N 0.913 109.780 108.800 0.111 0.000 2.198 81 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 81 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 81 G C 0.161 175.140 174.900 0.132 0.000 1.025 81 G CA 0.311 45.474 45.100 0.105 0.000 0.769 81 G HN 0.506 nan 8.290 nan 0.000 0.507 82 A N -0.326 122.581 122.820 0.144 0.000 2.355 82 A HA 0.924 5.245 4.320 0.000 0.000 0.324 82 A C 0.547 178.202 177.584 0.118 0.000 1.117 82 A CA 0.552 52.666 52.037 0.128 0.000 0.785 82 A CB 1.215 20.244 19.000 0.049 0.000 1.254 82 A HN 1.892 nan 8.150 nan 0.000 0.453 83 S N 0.905 116.660 115.700 0.092 0.000 2.585 83 S HA 0.276 4.746 4.470 0.000 0.000 0.273 83 S C 1.068 175.671 174.600 0.005 0.000 1.339 83 S CA -0.086 58.176 58.200 0.103 0.000 1.028 83 S CB 0.916 64.156 63.200 0.066 0.000 0.906 83 S HN 0.842 nan 8.310 nan 0.000 0.528 84 V N 2.503 122.430 119.914 0.021 0.000 2.407 84 V HA -0.184 3.936 4.120 0.000 0.000 0.248 84 V C 2.957 179.012 176.094 -0.065 0.000 1.055 84 V CA 2.261 64.516 62.300 -0.075 0.000 1.049 84 V CB -1.831 29.953 31.823 -0.065 0.000 0.662 84 V HN 1.040 nan 8.190 nan 0.000 0.455 85 A N 0.110 122.921 122.820 -0.015 0.000 1.917 85 A HA -0.293 4.027 4.320 0.000 0.000 0.219 85 A C 1.988 179.570 177.584 -0.004 0.000 1.182 85 A CA 2.217 54.252 52.037 -0.004 0.000 0.633 85 A CB -0.668 18.341 19.000 0.016 0.000 0.819 85 A HN 0.547 nan 8.150 nan 0.000 0.448 86 D N -0.414 119.987 120.400 0.002 0.000 2.144 86 D HA -0.091 4.549 4.640 0.000 0.000 0.199 86 D C 2.022 178.321 176.300 -0.002 0.000 0.984 86 D CA 1.403 55.440 54.000 0.061 0.000 0.834 86 D CB -0.397 40.499 40.800 0.160 0.000 0.955 86 D HN 0.253 nan 8.370 nan 0.000 0.465 87 V N 1.078 120.839 119.914 -0.253 0.000 2.453 87 V HA -0.169 3.951 4.120 0.000 0.000 0.247 87 V C 2.599 178.626 176.094 -0.111 0.000 1.048 87 V CA 0.891 62.967 62.300 -0.373 0.000 1.049 87 V CB -0.420 31.103 31.823 -0.500 0.000 0.672 87 V HN 0.202 nan 8.190 nan 0.000 0.457 88 L N -0.595 120.584 121.223 -0.074 0.000 2.042 88 L HA -0.186 4.154 4.340 0.000 0.000 0.210 88 L C 2.492 179.367 176.870 0.009 0.000 1.076 88 L CA 1.335 56.159 54.840 -0.027 0.000 0.749 88 L CB -0.637 41.409 42.059 -0.021 0.000 0.893 88 L HN 0.253 nan 8.230 nan 0.000 0.432 89 I N 0.126 120.714 120.570 0.029 0.000 2.252 89 I HA -0.247 3.923 4.170 0.000 0.000 0.245 89 I C 2.578 178.738 176.117 0.072 0.000 1.102 89 I CA 1.365 62.695 61.300 0.049 0.000 1.385 89 I CB -0.921 37.115 38.000 0.060 0.000 1.064 89 I HN 0.308 nan 8.210 nan 0.000 0.414 90 E N 1.589 121.861 120.200 0.121 0.000 2.049 90 E HA -0.216 4.134 4.350 0.000 0.000 0.198 90 E C 2.222 178.879 176.600 0.095 0.000 1.007 90 E CA 2.062 58.556 56.400 0.156 0.000 0.809 90 E CB -0.215 29.693 29.700 0.348 0.000 0.749 90 E HN 0.386 nan 8.360 nan 0.000 0.450 91 A N 0.521 123.379 122.820 0.064 0.000 1.933 91 A HA -0.067 4.253 4.320 0.000 0.000 0.218 91 A C 2.413 180.013 177.584 0.027 0.000 1.175 91 A CA 2.199 54.258 52.037 0.036 0.000 0.628 91 A CB -0.960 18.046 19.000 0.009 0.000 0.814 91 A HN 0.416 nan 8.150 nan 0.000 0.444 92 A N -0.668 122.168 122.820 0.026 0.000 1.929 92 A HA 0.235 4.555 4.320 0.000 0.000 0.216 92 A C 2.380 179.977 177.584 0.021 0.000 1.176 92 A CA 1.639 53.688 52.037 0.019 0.000 0.628 92 A CB -1.248 17.762 19.000 0.016 0.000 0.816 92 A HN 0.675 nan 8.150 nan 0.000 0.444 93 G N 0.160 108.977 108.800 0.029 0.000 2.418 93 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 93 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 93 G C 2.000 176.914 174.900 0.024 0.000 1.158 93 G CA 1.834 46.950 45.100 0.027 0.000 0.771 93 G HN 0.841 nan 8.290 nan 0.000 0.545 94 S N 0.027 115.745 115.700 0.029 0.000 2.414 94 S HA 0.024 4.494 4.470 0.000 0.000 0.227 94 S C 2.408 177.018 174.600 0.017 0.000 1.022 94 S CA 1.187 59.402 58.200 0.024 0.000 0.958 94 S CB -0.314 62.905 63.200 0.031 0.000 0.797 94 S HN 0.319 nan 8.310 nan 0.000 0.493 95 M N 1.813 121.422 119.600 0.016 0.000 2.065 95 M HA -0.077 4.403 4.480 0.000 0.000 0.259 95 M C 2.775 179.080 176.300 0.008 0.000 1.069 95 M CA 1.897 57.203 55.300 0.010 0.000 1.110 95 M CB -0.810 31.794 32.600 0.008 0.000 1.328 95 M HN 0.570 nan 8.290 nan 0.000 0.405 96 A N 0.111 122.937 122.820 0.009 0.000 1.902 96 A HA -0.162 4.158 4.320 0.000 0.000 0.217 96 A C 2.091 179.679 177.584 0.007 0.000 1.181 96 A CA 1.480 53.521 52.037 0.007 0.000 0.623 96 A CB -0.855 18.150 19.000 0.008 0.000 0.818 96 A HN 0.453 nan 8.150 nan 0.000 0.443 97 L N -0.054 121.175 121.223 0.009 0.000 2.017 97 L HA -0.197 4.143 4.340 0.000 0.000 0.208 97 L C 2.569 179.443 176.870 0.008 0.000 1.073 97 L CA 2.831 57.676 54.840 0.008 0.000 0.745 97 L CB -0.844 41.221 42.059 0.010 0.000 0.894 97 L HN 0.593 nan 8.230 nan 0.000 0.432 98 Q N -0.258 119.547 119.800 0.008 0.000 2.084 98 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 98 Q C 2.108 178.111 176.000 0.006 0.000 0.978 98 Q CA 2.252 58.059 55.803 0.007 0.000 0.844 98 Q CB -0.431 28.311 28.738 0.007 0.000 0.898 98 Q HN 0.567 nan 8.270 nan 0.000 0.426 99 A N 0.586 123.408 122.820 0.004 0.000 1.902 99 A HA -0.071 4.249 4.320 0.000 0.000 0.217 99 A C 2.344 179.929 177.584 0.003 0.000 1.181 99 A CA 1.836 53.874 52.037 0.002 0.000 0.623 99 A CB -1.219 17.781 19.000 0.001 0.000 0.818 99 A HN 0.610 nan 8.150 nan 0.000 0.443 100 A N -0.892 121.930 122.820 0.004 0.000 1.898 100 A HA -0.166 4.154 4.320 0.000 0.000 0.216 100 A C 2.130 179.719 177.584 0.007 0.000 1.181 100 A CA 1.529 53.568 52.037 0.004 0.000 0.620 100 A CB -0.518 18.485 19.000 0.005 0.000 0.819 100 A HN 0.644 nan 8.150 nan 0.000 0.442 101 Q N -1.035 118.770 119.800 0.008 0.000 2.050 101 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 101 Q C 2.376 178.384 176.000 0.013 0.000 0.980 101 Q CA 1.978 57.787 55.803 0.011 0.000 0.840 101 Q CB -0.366 28.378 28.738 0.009 0.000 0.898 101 Q HN 0.834 nan 8.270 nan 0.000 0.424 102 E N 1.304 121.510 120.200 0.010 0.000 2.150 102 E HA -0.223 4.127 4.350 0.000 0.000 0.193 102 E C 1.427 178.034 176.600 0.011 0.000 0.985 102 E CA 1.532 57.939 56.400 0.012 0.000 0.814 102 E CB -0.603 29.102 29.700 0.008 0.000 0.752 102 E HN 0.371 nan 8.360 nan 0.000 0.466 103 D N -0.039 120.366 120.400 0.007 0.000 2.097 103 D HA -0.125 4.515 4.640 0.000 0.000 0.197 103 D C 1.939 178.247 176.300 0.013 0.000 0.984 103 D CA 1.014 55.016 54.000 0.003 0.000 0.826 103 D CB -0.168 40.629 40.800 -0.004 0.000 0.973 103 D HN 0.303 nan 8.370 nan 0.000 0.460 104 L N 0.466 121.700 121.223 0.018 0.000 2.042 104 L HA -0.122 4.218 4.340 0.000 0.000 0.210 104 L C 2.092 178.988 176.870 0.044 0.000 1.076 104 L CA 2.047 56.905 54.840 0.030 0.000 0.749 104 L CB -1.177 40.897 42.059 0.025 0.000 0.893 104 L HN 0.081 nan 8.230 nan 0.000 0.432 105 A N 0.081 122.924 122.820 0.038 0.000 1.933 105 A HA -0.209 4.111 4.320 0.000 0.000 0.218 105 A C 2.606 180.228 177.584 0.064 0.000 1.175 105 A CA 2.138 54.203 52.037 0.047 0.000 0.628 105 A CB -0.794 18.227 19.000 0.034 0.000 0.814 105 A HN 0.523 nan 8.150 nan 0.000 0.444 106 R N -0.686 119.846 120.500 0.054 0.000 2.075 106 R HA 0.068 4.408 4.340 0.000 0.000 0.232 106 R C 2.213 178.572 176.300 0.098 0.000 1.126 106 R CA 1.596 57.735 56.100 0.065 0.000 0.963 106 R CB -1.751 28.566 30.300 0.028 0.000 0.858 106 R HN 0.380 nan 8.270 nan 0.000 0.435 107 V N 1.295 121.252 119.914 0.072 0.000 2.343 107 V HA -0.215 3.905 4.120 0.000 0.000 0.247 107 V C 2.571 178.783 176.094 0.197 0.000 1.051 107 V CA 1.939 64.296 62.300 0.096 0.000 1.036 107 V CB -0.405 31.449 31.823 0.052 0.000 0.654 107 V HN 0.506 nan 8.190 nan 0.000 0.451 108 L N -0.250 121.074 121.223 0.169 0.000 2.068 108 L HA -0.062 4.278 4.340 0.000 0.000 0.204 108 L C 3.055 180.048 176.870 0.205 0.000 1.076 108 L CA 1.617 56.584 54.840 0.210 0.000 0.753 108 L CB -1.218 40.935 42.059 0.157 0.000 0.910 108 L HN 0.474 nan 8.230 nan 0.000 0.439 109 E N 0.038 120.334 120.200 0.161 0.000 2.147 109 E HA -0.352 3.998 4.350 0.000 0.000 0.199 109 E C 1.742 178.436 176.600 0.157 0.000 1.005 109 E CA 2.062 58.544 56.400 0.136 0.000 0.810 109 E CB -1.443 28.325 29.700 0.112 0.000 0.736 109 E HN 0.657 nan 8.360 nan 0.000 0.460 110 W N 1.203 122.513 121.300 0.015 0.000 2.381 110 W HA -0.137 4.523 4.660 0.000 0.000 0.301 110 W C 2.654 179.154 176.519 -0.032 0.000 1.205 110 W CA 2.914 60.257 57.345 -0.005 0.000 1.285 110 W CB 0.146 29.602 29.460 -0.006 0.000 1.133 110 W HN 0.371 nan 8.180 nan 0.000 0.521 111 S N -2.457 113.343 115.700 0.167 0.000 2.535 111 S HA 0.114 4.584 4.470 0.000 0.000 0.214 111 S C -0.222 174.138 174.600 -0.401 0.000 0.980 111 S CA 0.125 58.261 58.200 -0.107 0.000 0.907 111 S CB -0.262 62.989 63.200 0.085 0.000 0.790 111 S HN 0.357 nan 8.310 nan 0.000 0.510 112 H N 1.676 120.744 119.070 -0.004 0.000 2.696 112 H HA 0.395 4.951 4.556 0.000 0.000 0.221 112 H C -2.957 172.362 175.328 -0.015 0.000 1.399 112 H CA -1.159 54.882 56.048 -0.013 0.000 1.408 112 H CB 0.729 30.498 29.762 0.012 0.000 1.853 112 H HN 0.328 nan 8.280 nan 0.000 0.546 113 P HA 0.252 nan 4.420 nan 0.000 0.276 113 P C 0.484 177.800 177.300 0.027 0.000 1.252 113 P CA -0.378 62.737 63.100 0.025 0.000 0.802 113 P CB 0.673 32.358 31.700 -0.025 0.000 1.035 114 Q N 0.000 119.813 119.800 0.022 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 114 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481