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 1bwo_1_B DATA FIRST_RESID 1 DATA SEQUENCE IDcGHVDSLV RPcLSYVQGG PGPSGQccDG VKNLHNQARS QSDRQSAcNc DATA SEQUENCE LKGIARGIHN LNEDNARSIP PKcGVNLPYT ISLNIDcSRV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.159 176.117 0.070 0.000 1.063 1 I CA 0.000 61.339 61.300 0.065 0.000 1.566 1 I CB 0.000 38.067 38.000 0.111 0.000 1.214 2 D N 1.520 121.972 120.400 0.088 0.000 2.390 2 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 2 D C 0.747 177.110 176.300 0.105 0.000 1.144 2 D CA 0.078 54.127 54.000 0.083 0.000 0.880 2 D CB 1.968 42.810 40.800 0.071 0.000 1.182 2 D HN 0.717 nan 8.370 nan 0.000 0.451 3 c N 3.263 121.903 118.600 0.066 0.000 2.425 3 c HA -0.029 4.541 4.570 -0.000 0.000 0.277 3 c C 2.539 176.662 174.090 0.054 0.000 1.280 3 c CA 1.267 57.627 56.329 0.051 0.000 1.744 3 c CB -1.038 41.492 42.510 0.034 0.000 1.989 3 c HN 0.832 nan 8.230 nan 0.000 0.491 4 G N -1.889 106.950 108.800 0.065 0.000 2.443 4 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.219 4 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.219 4 G C 1.538 176.495 174.900 0.095 0.000 1.131 4 G CA 1.019 46.157 45.100 0.064 0.000 0.775 4 G HN 0.793 nan 8.290 nan 0.000 0.547 5 H N -0.115 118.962 119.070 0.012 0.000 2.333 5 H HA -0.005 4.551 4.556 -0.000 0.000 0.302 5 H C 2.600 177.938 175.328 0.016 0.000 1.075 5 H CA 1.214 57.270 56.048 0.013 0.000 1.348 5 H CB 0.212 29.981 29.762 0.011 0.000 1.393 5 H HN 0.159 nan 8.280 nan 0.000 0.509 6 V N 1.366 121.243 119.914 -0.061 0.000 2.332 6 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 6 V C 2.274 178.320 176.094 -0.081 0.000 1.055 6 V CA 2.267 64.503 62.300 -0.107 0.000 1.038 6 V CB -0.601 31.212 31.823 -0.017 0.000 0.651 6 V HN 0.477 nan 8.190 nan 0.000 0.450 7 D N -0.203 120.179 120.400 -0.030 0.000 2.123 7 D HA -0.159 4.480 4.640 -0.000 0.000 0.196 7 D C 2.294 178.580 176.300 -0.024 0.000 0.992 7 D CA 1.815 55.807 54.000 -0.014 0.000 0.833 7 D CB -0.093 40.712 40.800 0.008 0.000 0.954 7 D HN 0.390 nan 8.370 nan 0.000 0.455 8 S N -0.628 115.051 115.700 -0.034 0.000 2.368 8 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 8 S C 2.080 176.646 174.600 -0.057 0.000 1.030 8 S CA 0.622 58.806 58.200 -0.028 0.000 0.999 8 S CB -0.279 62.923 63.200 0.004 0.000 0.844 8 S HN 0.312 nan 8.310 nan 0.000 0.459 9 L N 1.268 122.415 121.223 -0.127 0.000 2.017 9 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 9 L C 2.300 179.139 176.870 -0.053 0.000 1.073 9 L CA 1.228 55.999 54.840 -0.115 0.000 0.745 9 L CB -0.596 41.349 42.059 -0.190 0.000 0.894 9 L HN 0.346 nan 8.230 nan 0.000 0.432 10 V N -3.800 116.090 119.914 -0.040 0.000 3.608 10 V HA 0.013 4.133 4.120 -0.000 0.000 0.269 10 V C 2.335 178.433 176.094 0.006 0.000 1.245 10 V CA 0.449 62.744 62.300 -0.008 0.000 1.138 10 V CB -0.496 31.328 31.823 0.001 0.000 0.841 10 V HN 0.329 nan 8.190 nan 0.000 0.451 11 R N 2.046 122.546 120.500 -0.001 0.000 2.113 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.244 11 R C -0.252 176.059 176.300 0.018 0.000 1.142 11 R CA 2.569 58.675 56.100 0.010 0.000 0.953 11 R CB -1.423 28.881 30.300 0.007 0.000 0.860 11 R HN 0.567 nan 8.270 nan 0.000 0.438 12 P HA -0.043 nan 4.420 nan 0.000 0.236 12 P C 0.137 177.458 177.300 0.035 0.000 1.172 12 P CA 0.845 63.956 63.100 0.019 0.000 0.759 12 P CB -0.129 31.576 31.700 0.008 0.000 0.843 13 c N -1.104 117.525 118.600 0.049 0.000 2.697 13 c HA 0.196 4.766 4.570 -0.000 0.000 0.267 13 c C 2.578 176.731 174.090 0.104 0.000 1.278 13 c CA -0.398 55.987 56.329 0.093 0.000 1.708 13 c CB -1.864 40.705 42.510 0.099 0.000 1.860 13 c HN 0.234 nan 8.230 nan 0.000 0.589 14 L N 1.933 123.196 121.223 0.066 0.000 1.989 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 14 L C 2.775 179.683 176.870 0.062 0.000 1.071 14 L CA 2.517 57.389 54.840 0.053 0.000 0.749 14 L CB -0.562 41.520 42.059 0.039 0.000 0.890 14 L HN 0.529 nan 8.230 nan 0.000 0.431 15 S N -1.289 114.455 115.700 0.074 0.000 2.399 15 S HA -0.291 4.179 4.470 -0.000 0.000 0.231 15 S C 1.993 176.668 174.600 0.124 0.000 1.022 15 S CA 1.248 59.495 58.200 0.078 0.000 0.983 15 S CB -0.904 62.337 63.200 0.068 0.000 0.803 15 S HN 0.548 nan 8.310 nan 0.000 0.480 16 Y N 3.478 123.777 120.300 -0.002 0.000 2.163 16 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 16 Y C 2.405 178.302 175.900 -0.005 0.000 1.136 16 Y CA 1.244 59.342 58.100 -0.004 0.000 1.147 16 Y CB -0.714 37.743 38.460 -0.005 0.000 0.987 16 Y HN 0.241 nan 8.280 nan 0.000 0.509 17 V N -1.167 118.695 119.914 -0.087 0.000 3.444 17 V HA -0.084 4.036 4.120 -0.000 0.000 0.271 17 V C 1.063 177.081 176.094 -0.127 0.000 1.188 17 V CA 1.442 63.627 62.300 -0.192 0.000 1.168 17 V CB -0.699 31.071 31.823 -0.089 0.000 0.810 17 V HN 0.459 nan 8.190 nan 0.000 0.500 18 Q N 0.725 120.485 119.800 -0.068 0.000 2.204 18 Q HA 0.417 4.757 4.340 -0.000 0.000 0.209 18 Q C 1.534 177.503 176.000 -0.052 0.000 0.861 18 Q CA 0.439 56.212 55.803 -0.050 0.000 0.971 18 Q CB 0.788 29.521 28.738 -0.009 0.000 1.095 18 Q HN 0.874 nan 8.270 nan 0.000 0.486 19 G N 0.036 108.787 108.800 -0.080 0.000 2.194 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 19 G C 0.467 175.370 174.900 0.005 0.000 0.987 19 G CA -0.365 44.702 45.100 -0.055 0.000 0.635 19 G HN 0.533 nan 8.290 nan 0.000 0.520 20 G N 0.552 109.381 108.800 0.047 0.000 2.616 20 G HA2 0.619 4.579 3.960 -0.000 0.000 0.268 20 G HA3 0.619 4.579 3.960 -0.000 0.000 0.268 20 G C -1.742 173.278 174.900 0.201 0.000 1.213 20 G CA -0.268 44.891 45.100 0.099 0.000 0.926 20 G HN 0.321 nan 8.290 nan 0.000 0.523 21 P HA 0.534 nan 4.420 nan 0.000 0.277 21 P C 0.246 177.583 177.300 0.060 0.000 1.240 21 P CA 0.198 63.380 63.100 0.136 0.000 0.798 21 P CB 1.799 33.530 31.700 0.051 0.000 0.979 22 G N 1.277 109.970 108.800 -0.179 0.000 2.344 22 G HA2 0.272 4.232 3.960 -0.000 0.000 0.282 22 G HA3 0.272 4.232 3.960 -0.000 0.000 0.282 22 G C -3.282 171.015 174.900 -1.005 0.000 1.281 22 G CA -0.731 44.001 45.100 -0.614 0.000 0.877 22 G HN 0.485 nan 8.290 nan 0.000 0.494 23 P HA 0.414 nan 4.420 nan 0.000 0.278 23 P C 0.396 177.499 177.300 -0.328 0.000 1.238 23 P CA 0.039 62.697 63.100 -0.736 0.000 0.794 23 P CB 1.521 32.951 31.700 -0.451 0.000 0.955 24 S N 0.601 116.181 115.700 -0.200 0.000 2.624 24 S HA 0.285 4.755 4.470 -0.000 0.000 0.263 24 S C 1.742 176.291 174.600 -0.086 0.000 1.287 24 S CA 0.077 58.209 58.200 -0.113 0.000 0.990 24 S CB 0.046 63.207 63.200 -0.066 0.000 0.950 24 S HN 0.575 nan 8.310 nan 0.000 0.561 25 G N 0.054 108.818 108.800 -0.061 0.000 2.408 25 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 25 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 25 G C 1.385 176.265 174.900 -0.033 0.000 1.150 25 G CA 0.347 45.420 45.100 -0.045 0.000 0.776 25 G HN 0.633 nan 8.290 nan 0.000 0.542 26 Q N 0.049 119.832 119.800 -0.027 0.000 2.084 26 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 26 Q C 2.726 178.717 176.000 -0.015 0.000 0.978 26 Q CA 1.319 57.112 55.803 -0.016 0.000 0.844 26 Q CB -1.135 27.596 28.738 -0.011 0.000 0.898 26 Q HN 0.545 nan 8.270 nan 0.000 0.426 27 c N 0.102 118.690 118.600 -0.020 0.000 2.436 27 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 27 c C 3.016 177.098 174.090 -0.013 0.000 1.241 27 c CA 0.957 57.280 56.329 -0.010 0.000 1.721 27 c CB -1.124 41.380 42.510 -0.010 0.000 2.043 27 c HN 0.621 nan 8.230 nan 0.000 0.472 28 c N 0.608 119.190 118.600 -0.029 0.000 2.422 28 c HA -0.070 4.500 4.570 -0.000 0.000 0.279 28 c C 2.302 176.384 174.090 -0.015 0.000 1.305 28 c CA 1.379 57.693 56.329 -0.026 0.000 1.757 28 c CB -1.421 41.064 42.510 -0.042 0.000 1.962 28 c HN 0.637 nan 8.230 nan 0.000 0.499 29 D N 0.550 120.942 120.400 -0.013 0.000 2.117 29 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 29 D C 2.336 178.636 176.300 0.000 0.000 0.987 29 D CA 1.785 55.782 54.000 -0.005 0.000 0.829 29 D CB -0.675 40.122 40.800 -0.005 0.000 0.961 29 D HN 0.559 nan 8.370 nan 0.000 0.460 30 G N 0.344 109.141 108.800 -0.005 0.000 2.408 30 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 30 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 30 G C 1.843 176.742 174.900 -0.003 0.000 1.150 30 G CA 0.432 45.526 45.100 -0.011 0.000 0.776 30 G HN 0.225 nan 8.290 nan 0.000 0.542 31 V N 0.437 120.355 119.914 0.006 0.000 2.515 31 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 31 V C 2.765 178.884 176.094 0.041 0.000 1.058 31 V CA 1.873 64.185 62.300 0.019 0.000 1.064 31 V CB -0.241 31.589 31.823 0.011 0.000 0.675 31 V HN 0.326 nan 8.190 nan 0.000 0.461 32 K N 0.073 120.492 120.400 0.032 0.000 2.025 32 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 32 K C 1.992 178.642 176.600 0.083 0.000 1.049 32 K CA 1.697 58.019 56.287 0.059 0.000 0.933 32 K CB -0.301 32.218 32.500 0.031 0.000 0.714 32 K HN 0.544 nan 8.250 nan 0.000 0.438 33 N N 1.057 119.785 118.700 0.047 0.000 2.104 33 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 33 N C 1.910 177.445 175.510 0.042 0.000 1.024 33 N CA 0.638 53.712 53.050 0.040 0.000 0.853 33 N CB -0.006 38.494 38.487 0.022 0.000 1.008 33 N HN 0.092 nan 8.380 nan 0.000 0.424 34 L N 0.855 122.100 121.223 0.035 0.000 1.976 34 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 34 L C 2.567 179.477 176.870 0.066 0.000 1.071 34 L CA 1.524 56.385 54.840 0.034 0.000 0.746 34 L CB -0.611 41.462 42.059 0.024 0.000 0.890 34 L HN 0.446 nan 8.230 nan 0.000 0.432 35 H N -0.102 118.974 119.070 0.009 0.000 2.426 35 H HA -0.241 4.315 4.556 -0.000 0.000 0.298 35 H C 1.981 177.319 175.328 0.016 0.000 1.107 35 H CA 1.909 57.965 56.048 0.014 0.000 1.298 35 H CB 0.015 29.779 29.762 0.004 0.000 1.377 35 H HN 0.474 nan 8.280 nan 0.000 0.519 36 N N 0.613 119.289 118.700 -0.040 0.000 2.250 36 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 36 N C 1.714 177.186 175.510 -0.063 0.000 1.017 36 N CA 1.000 54.007 53.050 -0.072 0.000 0.866 36 N CB 0.063 38.559 38.487 0.016 0.000 0.985 36 N HN 0.594 nan 8.380 nan 0.000 0.429 37 Q N 0.140 119.929 119.800 -0.018 0.000 2.096 37 Q HA 0.168 4.508 4.340 -0.000 0.000 0.197 37 Q C 0.700 176.694 176.000 -0.009 0.000 0.964 37 Q CA 0.748 56.556 55.803 0.008 0.000 0.838 37 Q CB -0.029 28.748 28.738 0.065 0.000 0.906 37 Q HN 0.316 nan 8.270 nan 0.000 0.444 38 A N 1.929 124.739 122.820 -0.017 0.000 2.899 38 A HA 0.052 4.372 4.320 -0.000 0.000 0.287 38 A C 0.739 178.294 177.584 -0.050 0.000 1.715 38 A CA -0.012 52.017 52.037 -0.013 0.000 1.393 38 A CB -0.200 18.806 19.000 0.010 0.000 1.070 38 A HN 0.213 nan 8.150 nan 0.000 0.587 39 R N 1.212 121.688 120.500 -0.041 0.000 2.072 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.214 39 R C 1.292 177.579 176.300 -0.022 0.000 1.168 39 R CA 0.994 57.066 56.100 -0.048 0.000 1.020 39 R CB -0.677 29.597 30.300 -0.043 0.000 0.914 39 R HN 0.755 nan 8.270 nan 0.000 0.449 40 S N 1.376 117.070 115.700 -0.010 0.000 2.569 40 S HA -0.076 4.394 4.470 -0.000 0.000 0.274 40 S C 1.147 175.750 174.600 0.004 0.000 1.353 40 S CA -0.367 57.831 58.200 -0.002 0.000 1.023 40 S CB 1.387 64.587 63.200 -0.000 0.000 0.876 40 S HN 0.202 nan 8.310 nan 0.000 0.540 41 Q N 0.926 120.730 119.800 0.006 0.000 2.096 41 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 41 Q C 2.266 178.272 176.000 0.010 0.000 0.982 41 Q CA 2.019 57.828 55.803 0.010 0.000 0.850 41 Q CB -0.653 28.091 28.738 0.009 0.000 0.901 41 Q HN 0.900 nan 8.270 nan 0.000 0.422 42 S N 0.241 115.945 115.700 0.008 0.000 2.419 42 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 42 S C 1.332 175.939 174.600 0.013 0.000 1.016 42 S CA 1.403 59.609 58.200 0.009 0.000 0.974 42 S CB -0.077 63.127 63.200 0.007 0.000 0.786 42 S HN 0.347 nan 8.310 nan 0.000 0.492 43 D N 0.912 121.320 120.400 0.014 0.000 2.137 43 D HA 0.028 4.667 4.640 -0.000 0.000 0.202 43 D C 2.327 178.642 176.300 0.025 0.000 0.970 43 D CA 0.745 54.757 54.000 0.020 0.000 0.837 43 D CB -0.177 40.633 40.800 0.017 0.000 0.981 43 D HN 0.447 nan 8.370 nan 0.000 0.475 44 R N 0.487 121.002 120.500 0.024 0.000 2.081 44 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 44 R C 2.306 178.626 176.300 0.032 0.000 1.131 44 R CA 1.034 57.157 56.100 0.037 0.000 0.960 44 R CB -0.322 30.005 30.300 0.044 0.000 0.856 44 R HN 0.253 nan 8.270 nan 0.000 0.436 45 Q N 0.942 120.754 119.800 0.020 0.000 2.084 45 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 45 Q C 2.043 178.050 176.000 0.012 0.000 0.978 45 Q CA 2.212 58.021 55.803 0.010 0.000 0.844 45 Q CB 0.059 28.799 28.738 0.005 0.000 0.898 45 Q HN 0.361 nan 8.270 nan 0.000 0.426 46 S N -0.699 115.011 115.700 0.017 0.000 2.436 46 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 46 S C 2.004 176.619 174.600 0.025 0.000 1.014 46 S CA 0.536 58.747 58.200 0.019 0.000 0.950 46 S CB -0.138 63.074 63.200 0.020 0.000 0.784 46 S HN 0.461 nan 8.310 nan 0.000 0.504 47 A N 0.898 123.736 122.820 0.031 0.000 1.898 47 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 47 A C 2.523 180.127 177.584 0.033 0.000 1.181 47 A CA 1.218 53.277 52.037 0.036 0.000 0.620 47 A CB -1.549 17.478 19.000 0.044 0.000 0.819 47 A HN 0.709 nan 8.150 nan 0.000 0.442 48 c N 0.121 118.739 118.600 0.031 0.000 2.432 48 c HA -0.116 4.454 4.570 -0.000 0.000 0.277 48 c C 2.555 176.654 174.090 0.014 0.000 1.249 48 c CA 1.538 57.882 56.329 0.024 0.000 1.725 48 c CB -1.501 41.015 42.510 0.011 0.000 2.028 48 c HN 0.630 nan 8.230 nan 0.000 0.477 49 N N -0.029 118.677 118.700 0.010 0.000 2.223 49 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 49 N C 1.806 177.323 175.510 0.011 0.000 1.016 49 N CA 1.548 54.602 53.050 0.007 0.000 0.863 49 N CB -0.898 37.593 38.487 0.006 0.000 0.983 49 N HN 0.740 nan 8.380 nan 0.000 0.429 50 c N 0.904 119.513 118.600 0.016 0.000 2.473 50 c HA 0.051 4.621 4.570 -0.000 0.000 0.279 50 c C 2.737 176.837 174.090 0.016 0.000 1.250 50 c CA 0.254 56.594 56.329 0.018 0.000 1.713 50 c CB -1.116 41.407 42.510 0.023 0.000 2.066 50 c HN 0.373 nan 8.230 nan 0.000 0.474 51 L N 0.729 121.963 121.223 0.019 0.000 2.042 51 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 51 L C 2.715 179.594 176.870 0.016 0.000 1.076 51 L CA 2.162 57.014 54.840 0.019 0.000 0.749 51 L CB -0.765 41.310 42.059 0.028 0.000 0.893 51 L HN 0.412 nan 8.230 nan 0.000 0.432 52 K N 0.034 120.442 120.400 0.013 0.000 2.063 52 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 52 K C 2.039 178.644 176.600 0.007 0.000 1.048 52 K CA 1.479 57.771 56.287 0.008 0.000 0.928 52 K CB -0.392 32.110 32.500 0.003 0.000 0.713 52 K HN 0.337 nan 8.250 nan 0.000 0.442 53 G N 0.783 109.588 108.800 0.009 0.000 2.418 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 53 G C 1.481 176.388 174.900 0.011 0.000 1.158 53 G CA 1.017 46.122 45.100 0.009 0.000 0.771 53 G HN 0.261 nan 8.290 nan 0.000 0.545 54 I N 1.326 121.903 120.570 0.012 0.000 2.252 54 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 54 I C 3.254 179.379 176.117 0.013 0.000 1.102 54 I CA 0.916 62.224 61.300 0.014 0.000 1.385 54 I CB -0.139 37.869 38.000 0.014 0.000 1.064 54 I HN 0.239 nan 8.210 nan 0.000 0.414 55 A N 0.744 123.570 122.820 0.011 0.000 1.898 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 55 A C 2.303 179.890 177.584 0.007 0.000 1.181 55 A CA 1.188 53.229 52.037 0.006 0.000 0.620 55 A CB -0.475 18.527 19.000 0.003 0.000 0.819 55 A HN 0.284 nan 8.150 nan 0.000 0.442 56 R N -0.629 119.876 120.500 0.008 0.000 2.328 56 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 56 R C 1.726 178.037 176.300 0.018 0.000 1.056 56 R CA 0.872 56.978 56.100 0.009 0.000 1.016 56 R CB -0.297 30.008 30.300 0.007 0.000 0.872 56 R HN 0.531 nan 8.270 nan 0.000 0.471 57 G N 0.208 109.021 108.800 0.021 0.000 3.020 57 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 57 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 57 G C 0.552 175.479 174.900 0.045 0.000 1.144 57 G CA -0.398 44.719 45.100 0.030 0.000 0.760 57 G HN 0.049 nan 8.290 nan 0.000 0.548 58 I N 1.581 122.174 120.570 0.039 0.000 2.471 58 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 58 I C 0.314 176.477 176.117 0.077 0.000 1.079 58 I CA -0.748 60.581 61.300 0.049 0.000 1.398 58 I CB 0.748 38.760 38.000 0.019 0.000 1.403 58 I HN 0.019 nan 8.210 nan 0.000 0.530 59 H N 6.689 125.755 119.070 -0.007 0.000 2.722 59 H HA 0.152 4.708 4.556 -0.000 0.000 0.328 59 H C 0.252 175.573 175.328 -0.012 0.000 1.067 59 H CA -0.070 55.973 56.048 -0.008 0.000 1.447 59 H CB 0.253 30.012 29.762 -0.005 0.000 1.469 59 H HN 0.623 nan 8.280 nan 0.000 0.544 60 N N 1.872 120.284 118.700 -0.479 0.000 2.754 60 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 60 N C -0.838 174.576 175.510 -0.159 0.000 1.093 60 N CA 0.187 53.037 53.050 -0.333 0.000 0.699 60 N CB -0.927 37.379 38.487 -0.301 0.000 1.016 60 N HN 0.382 nan 8.380 nan 0.000 0.552 61 L N 0.910 122.064 121.223 -0.115 0.000 2.499 61 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 61 L C 0.385 177.197 176.870 -0.097 0.000 1.195 61 L CA 0.336 55.126 54.840 -0.083 0.000 0.882 61 L CB 0.492 42.518 42.059 -0.056 0.000 1.133 61 L HN 0.139 nan 8.230 nan 0.000 0.483 62 N N 4.026 122.657 118.700 -0.115 0.000 2.462 62 N HA 0.074 4.814 4.740 -0.000 0.000 0.242 62 N C 0.490 175.919 175.510 -0.134 0.000 1.010 62 N CA -0.032 52.941 53.050 -0.128 0.000 0.939 62 N CB 0.966 39.355 38.487 -0.163 0.000 1.127 62 N HN 0.839 nan 8.380 nan 0.000 0.509 63 E N 2.058 122.201 120.200 -0.095 0.000 2.072 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 63 E C 0.402 176.953 176.600 -0.081 0.000 0.985 63 E CA 1.091 57.446 56.400 -0.076 0.000 0.801 63 E CB 0.362 30.033 29.700 -0.049 0.000 0.750 63 E HN 0.593 nan 8.360 nan 0.000 0.452 64 D N 0.430 120.779 120.400 -0.084 0.000 2.104 64 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 64 D C 1.659 177.895 176.300 -0.106 0.000 0.994 64 D CA 0.948 54.906 54.000 -0.071 0.000 0.830 64 D CB -0.382 40.383 40.800 -0.058 0.000 0.959 64 D HN 0.104 nan 8.370 nan 0.000 0.452 65 N N 0.949 119.518 118.700 -0.220 0.000 2.084 65 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 65 N C 1.782 177.095 175.510 -0.328 0.000 1.030 65 N CA 1.464 54.236 53.050 -0.463 0.000 0.849 65 N CB -0.568 37.361 38.487 -0.930 0.000 1.012 65 N HN 0.137 nan 8.380 nan 0.000 0.423 66 A N 1.701 124.384 122.820 -0.228 0.000 1.883 66 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 66 A C 2.075 179.650 177.584 -0.015 0.000 1.186 66 A CA 1.402 53.384 52.037 -0.092 0.000 0.624 66 A CB -0.452 18.507 19.000 -0.068 0.000 0.822 66 A HN 0.259 nan 8.150 nan 0.000 0.444 67 R N -0.420 120.069 120.500 -0.019 0.000 2.193 67 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 67 R C 2.089 178.406 176.300 0.029 0.000 1.110 67 R CA 1.215 57.322 56.100 0.013 0.000 0.988 67 R CB -0.478 29.826 30.300 0.007 0.000 0.871 67 R HN 0.467 nan 8.270 nan 0.000 0.458 68 S N 0.851 116.578 115.700 0.045 0.000 2.470 68 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 68 S C 1.881 176.556 174.600 0.125 0.000 1.006 68 S CA 0.158 58.414 58.200 0.092 0.000 0.934 68 S CB 0.023 63.312 63.200 0.149 0.000 0.778 68 S HN 0.156 nan 8.310 nan 0.000 0.517 69 I N 2.207 122.874 120.570 0.161 0.000 2.091 69 I HA -0.194 3.976 4.170 -0.000 0.000 0.239 69 I C -0.924 175.218 176.117 0.042 0.000 1.061 69 I CA 1.443 62.826 61.300 0.139 0.000 1.317 69 I CB -1.307 36.778 38.000 0.142 0.000 1.031 69 I HN 0.232 nan 8.210 nan 0.000 0.401 70 P HA -0.171 nan 4.420 nan 0.000 0.212 70 P C -1.307 175.958 177.300 -0.058 0.000 1.178 70 P CA 2.275 65.350 63.100 -0.043 0.000 0.915 70 P CB -1.496 30.164 31.700 -0.067 0.000 0.788 71 P HA -0.165 nan 4.420 nan 0.000 0.215 71 P C 1.214 178.493 177.300 -0.036 0.000 1.153 71 P CA 1.994 65.065 63.100 -0.048 0.000 0.853 71 P CB -0.368 31.311 31.700 -0.035 0.000 0.788 72 K N -1.100 119.289 120.400 -0.017 0.000 2.362 72 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 72 K C 1.595 178.169 176.600 -0.044 0.000 1.046 72 K CA 0.834 57.106 56.287 -0.026 0.000 0.952 72 K CB -0.342 32.148 32.500 -0.016 0.000 0.753 72 K HN 0.173 nan 8.250 nan 0.000 0.466 73 c N 0.189 118.763 118.600 -0.043 0.000 2.791 73 c HA 0.226 4.796 4.570 -0.000 0.000 0.270 73 c C 1.293 175.351 174.090 -0.054 0.000 1.257 73 c CA 0.111 56.410 56.329 -0.049 0.000 1.699 73 c CB -0.639 41.846 42.510 -0.041 0.000 1.904 73 c HN 0.744 nan 8.230 nan 0.000 0.603 74 G N 0.880 109.644 108.800 -0.060 0.000 2.136 74 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 74 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 74 G C -0.045 174.794 174.900 -0.101 0.000 0.989 74 G CA 0.360 45.420 45.100 -0.066 0.000 0.682 74 G HN 0.430 nan 8.290 nan 0.000 0.522 75 V N 1.756 121.587 119.914 -0.139 0.000 2.318 75 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 75 V C -0.002 175.945 176.094 -0.244 0.000 1.030 75 V CA -1.178 60.969 62.300 -0.254 0.000 0.844 75 V CB 1.219 32.864 31.823 -0.296 0.000 1.015 75 V HN 0.351 nan 8.190 nan 0.000 0.460 76 N N 6.505 125.067 118.700 -0.230 0.000 2.602 76 N HA 0.345 5.085 4.740 -0.000 0.000 0.238 76 N C -0.535 174.841 175.510 -0.224 0.000 1.084 76 N CA -0.132 52.809 53.050 -0.182 0.000 0.952 76 N CB 1.370 39.788 38.487 -0.114 0.000 1.244 76 N HN 0.528 nan 8.380 nan 0.000 0.512 77 L N 2.264 123.307 121.223 -0.301 0.000 2.399 77 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 77 L C -0.843 175.778 176.870 -0.415 0.000 1.114 77 L CA -1.500 53.063 54.840 -0.463 0.000 0.804 77 L CB 0.699 42.292 42.059 -0.777 0.000 1.146 77 L HN 0.210 nan 8.230 nan 0.000 0.451 78 P HA 0.026 nan 4.420 nan 0.000 0.253 78 P C -1.154 176.122 177.300 -0.040 0.000 1.281 78 P CA 0.544 63.563 63.100 -0.133 0.000 0.792 78 P CB -0.152 31.549 31.700 0.002 0.000 1.193 79 Y N -4.299 116.004 120.300 0.004 0.000 2.625 79 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 79 Y C -0.607 175.293 175.900 0.000 0.000 1.123 79 Y CA -1.595 56.507 58.100 0.003 0.000 1.046 79 Y CB 0.014 38.478 38.460 0.007 0.000 1.299 79 Y HN -0.445 nan 8.280 nan 0.000 0.464 80 T N 4.324 119.020 114.554 0.236 0.000 2.767 80 T HA 0.493 4.843 4.350 -0.000 0.000 0.288 80 T C 0.354 175.194 174.700 0.233 0.000 0.963 80 T CA -0.644 61.546 62.100 0.149 0.000 1.019 80 T CB 0.017 68.932 68.868 0.079 0.000 0.923 80 T HN 0.750 nan 8.240 nan 0.000 0.468 81 I N 1.534 122.231 120.570 0.212 0.000 3.060 81 I HA 0.592 4.762 4.170 -0.000 0.000 0.285 81 I C 0.347 176.515 176.117 0.085 0.000 1.190 81 I CA -0.294 61.116 61.300 0.183 0.000 1.363 81 I CB 0.572 38.663 38.000 0.152 0.000 1.396 81 I HN 0.699 nan 8.210 nan 0.000 0.607 82 S N 3.322 119.051 115.700 0.049 0.000 2.615 82 S HA 0.338 4.808 4.470 -0.000 0.000 0.268 82 S C 0.060 174.664 174.600 0.006 0.000 1.146 82 S CA -0.981 57.231 58.200 0.020 0.000 0.818 82 S CB 1.047 64.255 63.200 0.013 0.000 1.111 82 S HN 0.750 nan 8.310 nan 0.000 0.465 83 L N 0.857 122.079 121.223 -0.002 0.000 2.275 83 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 83 L C 0.992 177.857 176.870 -0.010 0.000 1.119 83 L CA 0.811 55.648 54.840 -0.005 0.000 0.790 83 L CB -0.407 41.647 42.059 -0.008 0.000 0.919 83 L HN 0.639 nan 8.230 nan 0.000 0.443 84 N N -0.188 118.504 118.700 -0.013 0.000 2.275 84 N HA 0.151 4.891 4.740 -0.000 0.000 0.236 84 N C 0.206 175.697 175.510 -0.032 0.000 1.154 84 N CA -0.150 52.889 53.050 -0.019 0.000 0.866 84 N CB 0.788 39.265 38.487 -0.016 0.000 1.093 84 N HN 0.162 nan 8.380 nan 0.000 0.515 85 I N 1.571 122.118 120.570 -0.039 0.000 2.775 85 I HA -0.115 4.055 4.170 -0.000 0.000 0.290 85 I C 0.382 176.448 176.117 -0.084 0.000 1.203 85 I CA 0.242 61.496 61.300 -0.077 0.000 1.433 85 I CB 0.558 38.503 38.000 -0.092 0.000 1.354 85 I HN -0.061 nan 8.210 nan 0.000 0.579 86 D N 6.986 127.322 120.400 -0.107 0.000 2.402 86 D HA 0.069 4.708 4.640 -0.000 0.000 0.235 86 D C 0.861 177.099 176.300 -0.103 0.000 1.226 86 D CA -0.136 53.812 54.000 -0.087 0.000 0.918 86 D CB 0.458 41.211 40.800 -0.079 0.000 1.043 86 D HN 0.687 nan 8.370 nan 0.000 0.506 87 c N 2.039 120.596 118.600 -0.072 0.000 2.401 87 c HA -0.151 4.419 4.570 -0.000 0.000 0.286 87 c C 2.657 176.717 174.090 -0.051 0.000 1.332 87 c CA 1.316 57.609 56.329 -0.060 0.000 1.795 87 c CB -1.261 41.230 42.510 -0.031 0.000 1.922 87 c HN 0.761 nan 8.230 nan 0.000 0.520 88 S N 0.160 115.832 115.700 -0.046 0.000 2.489 88 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 88 S C 1.594 176.170 174.600 -0.040 0.000 0.995 88 S CA 0.817 58.997 58.200 -0.033 0.000 0.934 88 S CB -0.272 62.913 63.200 -0.026 0.000 0.771 88 S HN 0.575 nan 8.310 nan 0.000 0.522 89 R N 0.342 120.801 120.500 -0.068 0.000 2.362 89 R HA 0.476 4.816 4.340 -0.000 0.000 0.227 89 R C 0.237 176.480 176.300 -0.095 0.000 0.905 89 R CA -0.055 56.000 56.100 -0.075 0.000 1.067 89 R CB 0.128 30.371 30.300 -0.096 0.000 1.078 89 R HN 0.273 nan 8.270 nan 0.000 0.516 90 V N 0.000 119.855 119.914 -0.098 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 90 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556