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 1uvc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ITcGQVNSAV GPcLTYARGG AGPSAAccSG VRSLKAAAST TADRRTAcNc DATA SEQUENCE LKNAARGIKG LNAGNAASIP SKcGVSVPYT ISASIDcSRV S 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 0.000 176.123 176.117 0.011 0.000 1.063 1 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1 I CB 0.000 38.011 38.000 0.019 0.000 1.214 2 T N -0.061 114.500 114.554 0.011 0.000 2.950 2 T HA 0.438 4.788 4.350 0.000 0.000 0.288 2 T C 0.643 175.350 174.700 0.012 0.000 1.035 2 T CA -0.571 61.534 62.100 0.009 0.000 1.028 2 T CB 1.637 70.509 68.868 0.007 0.000 1.109 2 T HN 0.814 nan 8.240 nan 0.000 0.514 3 c N 0.906 119.512 118.600 0.010 0.000 2.456 3 c HA 0.205 4.775 4.570 0.000 0.000 0.279 3 c C 2.890 176.988 174.090 0.013 0.000 1.427 3 c CA 0.698 57.034 56.329 0.012 0.000 1.778 3 c CB -1.696 40.820 42.510 0.009 0.000 1.842 3 c HN 1.075 nan 8.230 nan 0.000 0.531 4 G N -0.232 108.574 108.800 0.011 0.000 2.402 4 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 4 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 4 G C 1.609 176.516 174.900 0.012 0.000 1.162 4 G CA 0.361 45.468 45.100 0.010 0.000 0.777 4 G HN 0.627 nan 8.290 nan 0.000 0.539 5 Q N -0.229 119.579 119.800 0.012 0.000 2.167 5 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 5 Q C 2.832 178.843 176.000 0.017 0.000 0.970 5 Q CA 0.982 56.793 55.803 0.014 0.000 0.855 5 Q CB -0.090 28.656 28.738 0.013 0.000 0.911 5 Q HN 0.399 nan 8.270 nan 0.000 0.438 6 V N 1.581 121.507 119.914 0.021 0.000 2.307 6 V HA -0.237 3.883 4.120 0.000 0.000 0.245 6 V C 1.594 177.703 176.094 0.025 0.000 1.045 6 V CA 1.741 64.058 62.300 0.027 0.000 1.024 6 V CB -0.497 31.346 31.823 0.033 0.000 0.651 6 V HN 0.361 nan 8.190 nan 0.000 0.449 7 N N -0.179 118.534 118.700 0.021 0.000 2.309 7 N HA -0.116 4.625 4.740 0.000 0.000 0.182 7 N C 2.072 177.592 175.510 0.017 0.000 1.018 7 N CA 1.558 54.620 53.050 0.020 0.000 0.876 7 N CB -0.356 38.141 38.487 0.016 0.000 0.972 7 N HN 0.434 nan 8.380 nan 0.000 0.434 8 S N 0.085 115.794 115.700 0.015 0.000 2.371 8 S HA 0.076 4.546 4.470 0.000 0.000 0.224 8 S C 1.955 176.563 174.600 0.014 0.000 1.029 8 S CA 0.997 59.205 58.200 0.013 0.000 0.978 8 S CB -0.226 62.981 63.200 0.011 0.000 0.833 8 S HN 0.345 nan 8.310 nan 0.000 0.466 9 A N 1.012 123.842 122.820 0.016 0.000 1.877 9 A HA -0.035 4.286 4.320 0.000 0.000 0.216 9 A C 2.182 179.777 177.584 0.017 0.000 1.186 9 A CA 1.953 53.999 52.037 0.015 0.000 0.620 9 A CB -0.892 18.118 19.000 0.017 0.000 0.822 9 A HN 1.108 nan 8.150 nan 0.000 0.443 10 V N -2.779 117.149 119.914 0.022 0.000 3.542 10 V HA 0.387 4.507 4.120 0.000 0.000 0.296 10 V C 1.793 177.904 176.094 0.029 0.000 1.364 10 V CA 0.777 63.093 62.300 0.027 0.000 1.118 10 V CB -0.697 31.146 31.823 0.034 0.000 0.972 10 V HN 0.364 nan 8.190 nan 0.000 0.430 11 G N 2.320 111.134 108.800 0.023 0.000 2.469 11 G HA2 -0.153 3.808 3.960 0.000 0.000 0.219 11 G HA3 -0.153 3.808 3.960 0.000 0.000 0.219 11 G C 0.301 175.217 174.900 0.026 0.000 1.150 11 G CA 1.371 46.484 45.100 0.022 0.000 0.763 11 G HN 0.665 nan 8.290 nan 0.000 0.561 12 P HA 0.018 nan 4.420 nan 0.000 0.228 12 P C 1.088 178.411 177.300 0.040 0.000 1.151 12 P CA 0.561 63.676 63.100 0.025 0.000 0.770 12 P CB -0.244 31.465 31.700 0.015 0.000 0.786 13 c N -1.008 117.622 118.600 0.051 0.000 2.576 13 c HA 0.104 4.674 4.570 0.000 0.000 0.267 13 c C 2.535 176.682 174.090 0.095 0.000 1.364 13 c CA -0.331 56.051 56.329 0.089 0.000 1.723 13 c CB -2.133 40.432 42.510 0.092 0.000 1.778 13 c HN 0.164 nan 8.230 nan 0.000 0.572 14 L N 1.842 123.101 121.223 0.059 0.000 1.990 14 L HA -0.183 4.158 4.340 0.000 0.000 0.213 14 L C 2.551 179.450 176.870 0.049 0.000 1.072 14 L CA 2.248 57.114 54.840 0.043 0.000 0.755 14 L CB -1.243 40.834 42.059 0.030 0.000 0.889 14 L HN 0.270 nan 8.230 nan 0.000 0.432 15 T N -1.593 112.999 114.554 0.063 0.000 2.684 15 T HA -0.277 4.074 4.350 0.000 0.000 0.267 15 T C 1.698 176.462 174.700 0.105 0.000 1.036 15 T CA 1.995 64.136 62.100 0.069 0.000 1.148 15 T CB -0.579 68.330 68.868 0.069 0.000 0.863 15 T HN 0.479 nan 8.240 nan 0.000 0.436 16 Y N 1.836 122.136 120.300 -0.000 0.000 2.293 16 Y HA 0.109 4.659 4.550 0.000 0.000 0.291 16 Y C 2.428 178.328 175.900 -0.000 0.000 1.137 16 Y CA 0.477 58.577 58.100 -0.001 0.000 1.202 16 Y CB -0.729 37.730 38.460 -0.003 0.000 0.990 16 Y HN 0.181 nan 8.280 nan 0.000 0.537 17 A N 0.326 123.118 122.820 -0.048 0.000 2.067 17 A HA -0.109 4.211 4.320 0.000 0.000 0.219 17 A C 2.057 179.565 177.584 -0.125 0.000 1.158 17 A CA 1.251 53.212 52.037 -0.126 0.000 0.661 17 A CB -0.421 18.564 19.000 -0.025 0.000 0.801 17 A HN 0.492 nan 8.150 nan 0.000 0.452 18 R N -1.279 119.175 120.500 -0.077 0.000 2.388 18 R HA 0.263 4.603 4.340 0.000 0.000 0.247 18 R C 0.906 177.164 176.300 -0.069 0.000 0.931 18 R CA 0.462 56.528 56.100 -0.058 0.000 1.082 18 R CB 0.040 30.327 30.300 -0.022 0.000 1.135 18 R HN 0.615 nan 8.270 nan 0.000 0.525 19 G N 0.549 109.276 108.800 -0.123 0.000 2.132 19 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 19 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 19 G C 0.384 175.272 174.900 -0.021 0.000 1.000 19 G CA -0.244 44.796 45.100 -0.100 0.000 0.693 19 G HN 0.519 nan 8.290 nan 0.000 0.515 20 G N -0.978 107.834 108.800 0.021 0.000 2.621 20 G HA2 0.690 4.650 3.960 0.000 0.000 0.271 20 G HA3 0.690 4.650 3.960 0.000 0.000 0.271 20 G C 1.470 176.465 174.900 0.158 0.000 1.236 20 G CA 1.016 46.165 45.100 0.082 0.000 0.958 20 G HN 1.399 nan 8.290 nan 0.000 0.512 21 A N -0.228 122.662 122.820 0.117 0.000 2.292 21 A HA 0.265 4.586 4.320 0.000 0.000 0.215 21 A C 1.453 179.138 177.584 0.167 0.000 1.339 21 A CA 2.563 54.662 52.037 0.104 0.000 0.895 21 A CB -1.095 17.936 19.000 0.052 0.000 0.795 21 A HN 2.068 nan 8.150 nan 0.000 0.529 22 G N -3.368 105.480 108.800 0.080 0.000 2.721 22 G HA2 0.532 4.493 3.960 0.000 0.000 0.296 22 G HA3 0.532 4.493 3.960 0.000 0.000 0.296 22 G C -3.231 171.402 174.900 -0.444 0.000 1.383 22 G CA -0.189 44.788 45.100 -0.204 0.000 0.788 22 G HN 0.339 nan 8.290 nan 0.000 0.500 23 P HA 0.203 nan 4.420 nan 0.000 0.273 23 P C 0.625 177.791 177.300 -0.223 0.000 1.319 23 P CA 0.047 62.849 63.100 -0.496 0.000 0.885 23 P CB 0.639 32.008 31.700 -0.552 0.000 1.015 24 S N 2.826 118.459 115.700 -0.112 0.000 2.569 24 S HA 0.137 4.607 4.470 0.000 0.000 0.274 24 S C 1.706 176.270 174.600 -0.059 0.000 1.353 24 S CA 0.065 58.226 58.200 -0.066 0.000 1.023 24 S CB 0.514 63.698 63.200 -0.027 0.000 0.876 24 S HN 0.454 nan 8.310 nan 0.000 0.540 25 A N 2.688 125.480 122.820 -0.046 0.000 1.940 25 A HA 0.085 4.406 4.320 0.000 0.000 0.219 25 A C 2.465 180.033 177.584 -0.027 0.000 1.176 25 A CA 1.990 54.004 52.037 -0.037 0.000 0.631 25 A CB -1.717 17.266 19.000 -0.029 0.000 0.814 25 A HN 1.437 nan 8.150 nan 0.000 0.446 26 A N -0.921 121.888 122.820 -0.019 0.000 1.877 26 A HA -0.227 4.093 4.320 0.000 0.000 0.216 26 A C 2.452 180.031 177.584 -0.008 0.000 1.186 26 A CA 1.805 53.836 52.037 -0.010 0.000 0.620 26 A CB -1.505 17.493 19.000 -0.004 0.000 0.822 26 A HN 0.964 nan 8.150 nan 0.000 0.443 27 c N -0.905 117.690 118.600 -0.010 0.000 2.413 27 c HA -0.185 4.385 4.570 0.000 0.000 0.277 27 c C 2.858 176.941 174.090 -0.011 0.000 1.228 27 c CA 1.340 57.667 56.329 -0.002 0.000 1.731 27 c CB -1.759 40.751 42.510 0.001 0.000 2.042 27 c HN 0.675 nan 8.230 nan 0.000 0.468 28 c N 0.415 118.998 118.600 -0.029 0.000 2.429 28 c HA -0.080 4.490 4.570 0.000 0.000 0.277 28 c C 3.239 177.317 174.090 -0.021 0.000 1.262 28 c CA 1.854 58.164 56.329 -0.032 0.000 1.733 28 c CB -1.693 40.789 42.510 -0.047 0.000 2.010 28 c HN 0.837 nan 8.230 nan 0.000 0.483 29 S N 0.693 116.382 115.700 -0.017 0.000 2.370 29 S HA -0.086 4.384 4.470 0.000 0.000 0.226 29 S C 1.979 176.575 174.600 -0.006 0.000 1.033 29 S CA 2.044 60.237 58.200 -0.012 0.000 1.011 29 S CB -0.545 62.649 63.200 -0.010 0.000 0.852 29 S HN 0.645 nan 8.310 nan 0.000 0.457 30 G N 0.739 109.537 108.800 -0.003 0.000 2.418 30 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 30 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 30 G C 1.471 176.373 174.900 0.003 0.000 1.158 30 G CA 1.110 46.212 45.100 0.003 0.000 0.771 30 G HN 0.498 nan 8.290 nan 0.000 0.545 31 V N 0.567 120.480 119.914 -0.001 0.000 2.490 31 V HA -0.146 3.974 4.120 0.000 0.000 0.250 31 V C 2.860 178.949 176.094 -0.009 0.000 1.061 31 V CA 1.830 64.127 62.300 -0.005 0.000 1.064 31 V CB -0.490 31.324 31.823 -0.014 0.000 0.670 31 V HN 0.301 nan 8.190 nan 0.000 0.461 32 R N -0.089 120.405 120.500 -0.010 0.000 2.075 32 R HA -0.119 4.221 4.340 0.000 0.000 0.232 32 R C 2.710 179.008 176.300 -0.003 0.000 1.126 32 R CA 1.555 57.650 56.100 -0.009 0.000 0.963 32 R CB -0.530 29.763 30.300 -0.011 0.000 0.858 32 R HN 0.482 nan 8.270 nan 0.000 0.435 33 S N 0.823 116.523 115.700 0.000 0.000 2.382 33 S HA -0.107 4.363 4.470 0.000 0.000 0.228 33 S C 1.866 176.472 174.600 0.009 0.000 1.027 33 S CA 0.833 59.036 58.200 0.004 0.000 0.991 33 S CB -0.131 63.072 63.200 0.005 0.000 0.823 33 S HN 0.165 nan 8.310 nan 0.000 0.469 34 L N 2.392 123.622 121.223 0.012 0.000 2.017 34 L HA 0.027 4.367 4.340 0.000 0.000 0.208 34 L C 2.352 179.236 176.870 0.025 0.000 1.073 34 L CA 2.092 56.945 54.840 0.022 0.000 0.745 34 L CB -1.010 41.065 42.059 0.027 0.000 0.894 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 K N -0.688 119.721 120.400 0.015 0.000 2.103 35 K HA -0.176 4.144 4.320 0.000 0.000 0.207 35 K C 1.891 178.501 176.600 0.016 0.000 1.048 35 K CA 1.381 57.677 56.287 0.015 0.000 0.930 35 K CB -0.174 32.325 32.500 -0.003 0.000 0.716 35 K HN 0.429 nan 8.250 nan 0.000 0.444 36 A N 0.760 123.586 122.820 0.011 0.000 2.019 36 A HA -0.076 4.244 4.320 0.000 0.000 0.219 36 A C 2.171 179.763 177.584 0.013 0.000 1.164 36 A CA 1.777 53.820 52.037 0.010 0.000 0.644 36 A CB -0.463 18.541 19.000 0.006 0.000 0.805 36 A HN 0.478 nan 8.150 nan 0.000 0.449 37 A N -0.900 121.930 122.820 0.017 0.000 2.072 37 A HA 0.547 4.867 4.320 0.000 0.000 0.216 37 A C 1.398 178.996 177.584 0.023 0.000 1.156 37 A CA 0.901 52.949 52.037 0.018 0.000 0.701 37 A CB -0.368 18.643 19.000 0.019 0.000 0.816 37 A HN 1.023 nan 8.150 nan 0.000 0.458 38 A N 0.940 123.779 122.820 0.032 0.000 2.582 38 A HA 0.521 4.841 4.320 0.000 0.000 0.336 38 A C 0.748 178.354 177.584 0.036 0.000 1.445 38 A CA 0.260 52.321 52.037 0.040 0.000 0.997 38 A CB -0.299 18.739 19.000 0.064 0.000 1.148 38 A HN 0.732 nan 8.150 nan 0.000 0.514 39 S N 0.415 116.131 115.700 0.027 0.000 2.663 39 S HA 0.329 4.799 4.470 0.000 0.000 0.243 39 S C 0.391 175.004 174.600 0.020 0.000 1.009 39 S CA 0.331 58.545 58.200 0.023 0.000 0.988 39 S CB -0.403 62.807 63.200 0.016 0.000 0.896 39 S HN 1.071 nan 8.310 nan 0.000 0.502 40 T N -3.218 111.349 114.554 0.021 0.000 2.883 40 T HA 0.480 4.830 4.350 0.000 0.000 0.296 40 T C 0.822 175.533 174.700 0.017 0.000 1.117 40 T CA -0.326 61.783 62.100 0.016 0.000 1.006 40 T CB 1.098 69.972 68.868 0.011 0.000 1.191 40 T HN -0.136 nan 8.240 nan 0.000 0.508 41 T N 1.211 115.772 114.554 0.012 0.000 2.720 41 T HA -0.050 4.300 4.350 0.000 0.000 0.268 41 T C 2.368 177.066 174.700 -0.003 0.000 1.037 41 T CA 1.795 63.898 62.100 0.006 0.000 1.144 41 T CB -0.837 68.032 68.868 0.001 0.000 0.864 41 T HN 0.842 nan 8.240 nan 0.000 0.444 42 A N 2.110 124.928 122.820 -0.003 0.000 1.883 42 A HA -0.173 4.147 4.320 0.000 0.000 0.217 42 A C 2.119 179.698 177.584 -0.008 0.000 1.186 42 A CA 1.811 53.843 52.037 -0.009 0.000 0.624 42 A CB -0.618 18.379 19.000 -0.005 0.000 0.822 42 A HN 0.405 nan 8.150 nan 0.000 0.444 43 D N -0.660 119.743 120.400 0.004 0.000 2.144 43 D HA -0.098 4.542 4.640 0.000 0.000 0.200 43 D C 2.154 178.465 176.300 0.018 0.000 0.978 43 D CA 0.921 54.928 54.000 0.011 0.000 0.833 43 D CB -0.364 40.448 40.800 0.019 0.000 0.961 43 D HN 0.425 nan 8.370 nan 0.000 0.470 44 R N 0.586 121.101 120.500 0.025 0.000 2.096 44 R HA -0.002 4.338 4.340 0.000 0.000 0.235 44 R C 2.408 178.677 176.300 -0.052 0.000 1.127 44 R CA 0.831 56.960 56.100 0.048 0.000 0.968 44 R CB -0.001 30.345 30.300 0.078 0.000 0.861 44 R HN 0.164 nan 8.270 nan 0.000 0.440 45 R N -0.605 119.850 120.500 -0.075 0.000 2.092 45 R HA -0.036 4.304 4.340 0.000 0.000 0.231 45 R C 2.188 178.427 176.300 -0.101 0.000 1.119 45 R CA 1.536 57.559 56.100 -0.128 0.000 0.970 45 R CB -0.285 29.964 30.300 -0.085 0.000 0.864 45 R HN 0.159 nan 8.270 nan 0.000 0.440 46 T N 0.998 115.523 114.554 -0.049 0.000 2.777 46 T HA -0.103 4.247 4.350 0.000 0.000 0.266 46 T C 1.948 176.638 174.700 -0.017 0.000 1.040 46 T CA 1.384 63.467 62.100 -0.028 0.000 1.141 46 T CB -0.168 68.694 68.868 -0.010 0.000 0.868 46 T HN 0.364 nan 8.240 nan 0.000 0.444 47 A N 0.546 123.369 122.820 0.005 0.000 1.877 47 A HA -0.143 4.178 4.320 0.000 0.000 0.216 47 A C 2.720 180.336 177.584 0.053 0.000 1.186 47 A CA 1.679 53.748 52.037 0.055 0.000 0.620 47 A CB -1.467 17.603 19.000 0.116 0.000 0.822 47 A HN 0.641 nan 8.150 nan 0.000 0.443 48 c N 0.166 118.727 118.600 -0.064 0.000 2.413 48 c HA -0.175 4.395 4.570 0.000 0.000 0.276 48 c C 2.586 176.613 174.090 -0.105 0.000 1.236 48 c CA 1.683 57.864 56.329 -0.247 0.000 1.735 48 c CB -1.833 40.197 42.510 -0.799 0.000 2.031 48 c HN 0.748 nan 8.230 nan 0.000 0.474 49 N N -0.916 117.725 118.700 -0.098 0.000 2.120 49 N HA -0.158 4.582 4.740 0.000 0.000 0.188 49 N C 1.846 177.347 175.510 -0.015 0.000 1.024 49 N CA 1.952 54.969 53.050 -0.053 0.000 0.852 49 N CB -0.197 38.261 38.487 -0.049 0.000 1.003 49 N HN 0.646 nan 8.380 nan 0.000 0.424 50 c N 0.631 119.230 118.600 -0.001 0.000 2.432 50 c HA -0.062 4.508 4.570 0.000 0.000 0.277 50 c C 2.665 176.774 174.090 0.030 0.000 1.249 50 c CA 0.357 56.695 56.329 0.015 0.000 1.725 50 c CB -1.219 41.304 42.510 0.022 0.000 2.028 50 c HN 0.486 nan 8.230 nan 0.000 0.477 51 L N 0.785 122.040 121.223 0.055 0.000 2.131 51 L HA -0.187 4.153 4.340 0.000 0.000 0.210 51 L C 2.614 179.521 176.870 0.061 0.000 1.092 51 L CA 1.596 56.482 54.840 0.078 0.000 0.759 51 L CB -0.648 41.501 42.059 0.149 0.000 0.903 51 L HN 0.423 nan 8.230 nan 0.000 0.435 52 K N 0.284 120.711 120.400 0.044 0.000 2.002 52 K HA -0.177 4.143 4.320 0.000 0.000 0.209 52 K C 1.987 178.598 176.600 0.019 0.000 1.048 52 K CA 1.579 57.883 56.287 0.028 0.000 0.930 52 K CB 0.005 32.508 32.500 0.005 0.000 0.714 52 K HN 0.274 nan 8.250 nan 0.000 0.438 53 N N 0.918 119.626 118.700 0.013 0.000 2.104 53 N HA -0.195 4.545 4.740 0.000 0.000 0.190 53 N C 1.772 177.290 175.510 0.013 0.000 1.024 53 N CA 1.497 54.553 53.050 0.010 0.000 0.853 53 N CB -0.489 38.002 38.487 0.007 0.000 1.008 53 N HN 0.331 nan 8.380 nan 0.000 0.424 54 A N 1.293 124.124 122.820 0.020 0.000 1.865 54 A HA -0.017 4.303 4.320 0.000 0.000 0.217 54 A C 2.448 180.043 177.584 0.018 0.000 1.191 54 A CA 2.182 54.231 52.037 0.020 0.000 0.623 54 A CB -0.978 18.038 19.000 0.028 0.000 0.826 54 A HN 0.337 nan 8.150 nan 0.000 0.444 55 A N -0.309 122.524 122.820 0.022 0.000 1.908 55 A HA -0.195 4.125 4.320 0.000 0.000 0.218 55 A C 2.213 179.802 177.584 0.008 0.000 1.181 55 A CA 1.629 53.675 52.037 0.016 0.000 0.627 55 A CB -0.495 18.518 19.000 0.021 0.000 0.818 55 A HN 0.561 nan 8.150 nan 0.000 0.445 56 R N -0.987 119.518 120.500 0.009 0.000 2.189 56 R HA -0.079 4.261 4.340 0.000 0.000 0.223 56 R C 1.984 178.286 176.300 0.003 0.000 1.092 56 R CA 0.838 56.940 56.100 0.004 0.000 0.989 56 R CB -0.367 29.936 30.300 0.004 0.000 0.876 56 R HN 0.520 nan 8.270 nan 0.000 0.457 57 G N 0.348 109.151 108.800 0.005 0.000 2.985 57 G HA2 0.081 4.041 3.960 0.000 0.000 0.209 57 G HA3 0.081 4.041 3.960 0.000 0.000 0.209 57 G C 0.524 175.425 174.900 0.003 0.000 1.165 57 G CA -0.241 44.861 45.100 0.004 0.000 0.776 57 G HN 0.068 nan 8.290 nan 0.000 0.541 58 I N 0.802 121.373 120.570 0.001 0.000 2.395 58 I HA 0.257 4.427 4.170 0.000 0.000 0.289 58 I C 0.030 176.144 176.117 -0.006 0.000 1.023 58 I CA -0.832 60.467 61.300 -0.002 0.000 1.350 58 I CB 1.666 39.664 38.000 -0.005 0.000 1.409 58 I HN -0.172 nan 8.210 nan 0.000 0.507 59 K N 4.164 124.560 120.400 -0.006 0.000 2.172 59 K HA 0.451 4.772 4.320 0.000 0.000 0.276 59 K C 0.538 177.131 176.600 -0.012 0.000 1.013 59 K CA 0.107 56.390 56.287 -0.007 0.000 0.913 59 K CB 1.125 33.623 32.500 -0.005 0.000 1.055 59 K HN 0.745 nan 8.250 nan 0.000 0.461 60 G N 3.395 112.186 108.800 -0.014 0.000 2.273 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 60 G C -0.272 174.611 174.900 -0.029 0.000 1.047 60 G CA 0.392 45.480 45.100 -0.019 0.000 0.869 60 G HN 0.589 nan 8.290 nan 0.000 0.502 61 L N 0.418 121.624 121.223 -0.029 0.000 2.499 61 L HA 0.404 4.744 4.340 0.000 0.000 0.273 61 L C 0.446 177.283 176.870 -0.054 0.000 1.195 61 L CA -0.351 54.465 54.840 -0.040 0.000 0.882 61 L CB 0.673 42.715 42.059 -0.029 0.000 1.133 61 L HN 0.242 nan 8.230 nan 0.000 0.483 62 N N 4.110 122.758 118.700 -0.086 0.000 2.678 62 N HA 0.219 4.960 4.740 0.000 0.000 0.231 62 N C 0.739 176.184 175.510 -0.108 0.000 1.038 62 N CA 0.478 53.465 53.050 -0.105 0.000 0.932 62 N CB 1.423 39.816 38.487 -0.156 0.000 1.176 62 N HN 0.888 nan 8.380 nan 0.000 0.511 63 A N 3.384 126.164 122.820 -0.067 0.000 1.927 63 A HA -0.160 4.161 4.320 0.000 0.000 0.220 63 A C 1.949 179.501 177.584 -0.054 0.000 1.185 63 A CA 2.190 54.199 52.037 -0.048 0.000 0.639 63 A CB -1.062 17.921 19.000 -0.028 0.000 0.820 63 A HN 0.647 nan 8.150 nan 0.000 0.451 64 G N -0.309 108.455 108.800 -0.062 0.000 2.453 64 G HA2 -0.297 3.663 3.960 0.000 0.000 0.215 64 G HA3 -0.297 3.663 3.960 0.000 0.000 0.215 64 G C 1.398 176.251 174.900 -0.078 0.000 1.201 64 G CA 1.188 46.258 45.100 -0.051 0.000 0.784 64 G HN 0.551 nan 8.290 nan 0.000 0.545 65 N N 1.318 119.905 118.700 -0.188 0.000 2.061 65 N HA -0.119 4.621 4.740 0.000 0.000 0.193 65 N C 2.426 177.793 175.510 -0.238 0.000 1.030 65 N CA 1.614 54.414 53.050 -0.416 0.000 0.856 65 N CB -0.620 37.320 38.487 -0.911 0.000 1.023 65 N HN 0.336 nan 8.380 nan 0.000 0.424 66 A N 0.559 123.277 122.820 -0.170 0.000 1.908 66 A HA -0.015 4.305 4.320 0.000 0.000 0.218 66 A C 2.296 179.888 177.584 0.014 0.000 1.181 66 A CA 2.076 54.086 52.037 -0.046 0.000 0.627 66 A CB -1.046 17.930 19.000 -0.041 0.000 0.818 66 A HN 0.338 nan 8.150 nan 0.000 0.445 67 A N -0.832 121.988 122.820 0.001 0.000 1.972 67 A HA -0.030 4.291 4.320 0.000 0.000 0.219 67 A C 2.356 179.959 177.584 0.032 0.000 1.169 67 A CA 1.947 53.992 52.037 0.014 0.000 0.635 67 A CB -0.638 18.366 19.000 0.007 0.000 0.810 67 A HN 0.445 nan 8.150 nan 0.000 0.446 68 S N -0.316 115.425 115.700 0.069 0.000 2.436 68 S HA 0.001 4.472 4.470 0.000 0.000 0.228 68 S C 1.679 176.356 174.600 0.128 0.000 1.014 68 S CA 0.747 59.013 58.200 0.109 0.000 0.950 68 S CB -0.457 62.846 63.200 0.172 0.000 0.784 68 S HN 0.561 nan 8.310 nan 0.000 0.504 69 I N 2.111 122.790 120.570 0.183 0.000 2.103 69 I HA -0.262 3.909 4.170 0.000 0.000 0.241 69 I C -0.870 175.262 176.117 0.025 0.000 1.036 69 I CA 1.682 63.058 61.300 0.128 0.000 1.300 69 I CB -1.796 36.283 38.000 0.131 0.000 1.010 69 I HN 0.221 nan 8.210 nan 0.000 0.406 70 P HA -0.194 nan 4.420 nan 0.000 0.215 70 P C 1.940 179.222 177.300 -0.029 0.000 1.157 70 P CA 1.876 64.954 63.100 -0.037 0.000 0.874 70 P CB -0.009 31.646 31.700 -0.075 0.000 0.790 71 S N -0.764 114.927 115.700 -0.016 0.000 2.353 71 S HA -0.184 4.286 4.470 0.000 0.000 0.222 71 S C 1.891 176.480 174.600 -0.019 0.000 1.035 71 S CA 1.385 59.577 58.200 -0.013 0.000 1.025 71 S CB -0.792 62.409 63.200 0.002 0.000 0.902 71 S HN -0.028 nan 8.310 nan 0.000 0.440 72 K N 0.356 120.745 120.400 -0.020 0.000 2.209 72 K HA 0.002 4.322 4.320 0.000 0.000 0.204 72 K C 2.021 178.578 176.600 -0.070 0.000 1.048 72 K CA 0.867 57.120 56.287 -0.056 0.000 0.940 72 K CB -0.784 31.649 32.500 -0.112 0.000 0.729 72 K HN 0.463 nan 8.250 nan 0.000 0.451 73 c N 0.168 118.734 118.600 -0.056 0.000 2.697 73 c HA 0.182 4.752 4.570 0.000 0.000 0.267 73 c C 1.443 175.509 174.090 -0.040 0.000 1.278 73 c CA 0.206 56.503 56.329 -0.053 0.000 1.708 73 c CB -0.953 41.530 42.510 -0.046 0.000 1.860 73 c HN 0.703 nan 8.230 nan 0.000 0.589 74 G N 0.940 109.719 108.800 -0.035 0.000 2.153 74 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 74 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 74 G C 0.002 174.885 174.900 -0.028 0.000 0.994 74 G CA 0.515 45.597 45.100 -0.029 0.000 0.698 74 G HN 0.426 nan 8.290 nan 0.000 0.521 75 V N 0.453 120.347 119.914 -0.033 0.000 2.435 75 V HA 0.701 4.822 4.120 0.000 0.000 0.290 75 V C 0.671 176.737 176.094 -0.046 0.000 1.030 75 V CA 0.027 62.305 62.300 -0.037 0.000 0.881 75 V CB 1.873 33.673 31.823 -0.039 0.000 0.983 75 V HN 0.550 nan 8.190 nan 0.000 0.445 76 S N 4.618 120.292 115.700 -0.044 0.000 2.430 76 S HA 0.540 5.010 4.470 0.000 0.000 0.289 76 S C -0.672 173.881 174.600 -0.078 0.000 1.143 76 S CA -0.446 57.724 58.200 -0.051 0.000 1.067 76 S CB 0.635 63.816 63.200 -0.032 0.000 0.964 76 S HN 0.490 nan 8.310 nan 0.000 0.485 77 V N 8.770 128.609 119.914 -0.126 0.000 2.384 77 V HA 0.404 4.524 4.120 0.000 0.000 0.287 77 V C -1.183 174.780 176.094 -0.219 0.000 1.020 77 V CA -1.637 60.521 62.300 -0.236 0.000 0.850 77 V CB 1.565 33.150 31.823 -0.396 0.000 0.987 77 V HN 0.805 nan 8.190 nan 0.000 0.436 78 P HA -0.090 nan 4.420 nan 0.000 0.234 78 P C -0.475 176.924 177.300 0.164 0.000 1.162 78 P CA 1.236 64.371 63.100 0.058 0.000 0.759 78 P CB -0.186 31.614 31.700 0.167 0.000 0.813 79 Y N -4.552 115.752 120.300 0.007 0.000 2.625 79 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 79 Y C -0.341 175.564 175.900 0.009 0.000 1.123 79 Y CA -1.774 56.330 58.100 0.007 0.000 1.046 79 Y CB 0.206 38.669 38.460 0.006 0.000 1.299 79 Y HN -0.348 nan 8.280 nan 0.000 0.464 80 T N 3.446 118.087 114.554 0.145 0.000 2.723 80 T HA 0.377 4.727 4.350 0.000 0.000 0.297 80 T C -0.275 174.495 174.700 0.117 0.000 0.925 80 T CA -0.551 61.590 62.100 0.069 0.000 1.030 80 T CB -0.494 68.410 68.868 0.060 0.000 0.905 80 T HN 0.515 nan 8.240 nan 0.000 0.502 81 I N 6.167 126.771 120.570 0.056 0.000 2.581 81 I HA 0.223 4.393 4.170 0.000 0.000 0.285 81 I C 0.934 177.091 176.117 0.066 0.000 1.129 81 I CA 0.602 61.956 61.300 0.089 0.000 1.397 81 I CB -0.736 37.289 38.000 0.041 0.000 1.399 81 I HN 0.877 nan 8.210 nan 0.000 0.537 82 S N 4.569 120.315 115.700 0.076 0.000 2.636 82 S HA 0.635 5.105 4.470 0.000 0.000 0.268 82 S C 0.178 174.801 174.600 0.038 0.000 1.159 82 S CA -0.212 58.014 58.200 0.043 0.000 0.815 82 S CB 1.489 64.710 63.200 0.035 0.000 1.130 82 S HN 0.548 nan 8.310 nan 0.000 0.471 83 A N 0.609 123.442 122.820 0.021 0.000 2.238 83 A HA 0.331 4.651 4.320 0.000 0.000 0.208 83 A C 1.564 179.155 177.584 0.012 0.000 1.177 83 A CA 1.058 53.104 52.037 0.015 0.000 0.804 83 A CB -0.889 18.116 19.000 0.007 0.000 0.823 83 A HN 1.558 nan 8.150 nan 0.000 0.482 84 S N -1.305 114.404 115.700 0.015 0.000 2.666 84 S HA 0.275 4.745 4.470 0.000 0.000 0.239 84 S C 0.259 174.866 174.600 0.012 0.000 1.031 84 S CA -0.434 57.772 58.200 0.010 0.000 1.015 84 S CB -0.537 62.669 63.200 0.009 0.000 0.981 84 S HN 0.286 nan 8.310 nan 0.000 0.547 85 I N 3.732 124.315 120.570 0.023 0.000 2.919 85 I HA 0.137 4.308 4.170 0.000 0.000 0.303 85 I C -0.092 176.018 176.117 -0.012 0.000 1.221 85 I CA -0.120 61.194 61.300 0.023 0.000 1.444 85 I CB 0.336 38.367 38.000 0.053 0.000 1.331 85 I HN 0.160 nan 8.210 nan 0.000 0.572 86 D N 6.681 127.072 120.400 -0.015 0.000 2.468 86 D HA 0.149 4.789 4.640 0.000 0.000 0.218 86 D C 0.716 176.977 176.300 -0.065 0.000 1.155 86 D CA -0.205 53.777 54.000 -0.030 0.000 0.924 86 D CB 0.215 41.005 40.800 -0.016 0.000 1.029 86 D HN 0.649 nan 8.370 nan 0.000 0.515 87 c N 1.588 120.129 118.600 -0.099 0.000 2.432 87 c HA -0.107 4.463 4.570 0.000 0.000 0.280 87 c C 2.684 176.702 174.090 -0.120 0.000 1.353 87 c CA 0.977 57.207 56.329 -0.165 0.000 1.766 87 c CB -1.199 41.202 42.510 -0.181 0.000 1.924 87 c HN 0.764 nan 8.230 nan 0.000 0.509 88 S N 2.119 117.774 115.700 -0.075 0.000 2.469 88 S HA -0.214 4.256 4.470 0.000 0.000 0.238 88 S C 1.743 176.316 174.600 -0.044 0.000 0.998 88 S CA 1.310 59.477 58.200 -0.053 0.000 0.957 88 S CB -0.579 62.599 63.200 -0.036 0.000 0.764 88 S HN 0.868 nan 8.310 nan 0.000 0.514 89 R N 0.600 121.073 120.500 -0.044 0.000 2.334 89 R HA 0.354 4.694 4.340 0.000 0.000 0.216 89 R C -0.333 175.951 176.300 -0.025 0.000 0.905 89 R CA -0.210 55.875 56.100 -0.026 0.000 1.064 89 R CB -0.187 30.105 30.300 -0.013 0.000 1.046 89 R HN 0.267 nan 8.270 nan 0.000 0.508 90 V N 2.064 121.943 119.914 -0.058 0.000 2.637 90 V HA 0.086 4.207 4.120 0.000 0.000 0.296 90 V C 0.362 176.443 176.094 -0.021 0.000 1.046 90 V CA -0.030 62.239 62.300 -0.053 0.000 1.066 90 V CB 1.522 33.234 31.823 -0.185 0.000 0.968 90 V HN 0.333 nan 8.190 nan 0.000 0.483 91 S N 0.000 115.711 115.700 0.018 0.000 2.498 91 S HA 0.000 4.470 4.470 0.000 0.000 0.327 91 S CA 0.000 58.212 58.200 0.020 0.000 1.107 91 S CB 0.000 63.217 63.200 0.028 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517