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 1sn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPE NcVYHcAGNE GcNKLcTDNG AESGYcQWGG RYGNAcWcIK DATA SEQUENCE LPDDVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 R N 0.114 120.555 120.500 -0.098 0.000 2.680 2 R HA 0.628 4.963 4.340 -0.008 0.000 0.269 2 R C -2.222 173.949 176.300 -0.215 0.000 1.026 2 R CA -0.422 55.607 56.100 -0.117 0.000 0.889 2 R CB 1.711 31.949 30.300 -0.103 0.000 1.241 2 R HN 0.756 nan 8.270 nan 0.000 0.463 3 D N 0.875 121.136 120.400 -0.232 0.000 2.274 3 D HA 0.753 5.388 4.640 -0.008 0.000 0.239 3 D C -0.457 175.341 176.300 -0.837 0.000 1.104 3 D CA 0.107 53.819 54.000 -0.479 0.000 0.840 3 D CB 1.714 42.451 40.800 -0.105 0.000 1.100 3 D HN 0.787 nan 8.370 nan 0.000 0.477 4 A N 1.741 123.714 122.820 -1.413 0.000 2.483 4 A HA 0.456 4.771 4.320 -0.008 0.000 0.294 4 A C -1.780 175.167 177.584 -1.061 0.000 1.077 4 A CA -0.848 50.467 52.037 -1.202 0.000 0.633 4 A CB 0.403 19.165 19.000 -0.397 0.000 1.318 4 A HN 0.337 nan 8.150 nan 0.000 0.455 5 Y N 0.570 120.725 120.300 -0.241 0.000 2.436 5 Y HA 0.427 4.973 4.550 -0.006 0.000 0.343 5 Y C 0.837 176.674 175.900 -0.105 0.000 1.008 5 Y CA 0.236 58.309 58.100 -0.045 0.000 1.241 5 Y CB 0.755 39.320 38.460 0.176 0.000 1.153 5 Y HN 0.598 nan 8.280 nan 0.000 0.521 6 I N 3.407 123.984 120.570 0.012 0.000 2.692 6 I HA 0.362 4.528 4.170 -0.008 0.000 0.284 6 I C -0.091 176.106 176.117 0.133 0.000 1.159 6 I CA 0.155 61.459 61.300 0.006 0.000 1.423 6 I CB 0.345 38.299 38.000 -0.076 0.000 1.380 6 I HN 0.721 nan 8.210 nan 0.000 0.580 7 A N 7.723 130.595 122.820 0.086 0.000 2.413 7 A HA 0.678 4.993 4.320 -0.008 0.000 0.307 7 A C -1.065 176.566 177.584 0.078 0.000 1.087 7 A CA -0.861 51.208 52.037 0.053 0.000 0.750 7 A CB 1.314 20.276 19.000 -0.062 0.000 1.296 7 A HN 0.730 nan 8.150 nan 0.000 0.423 8 K N 0.666 121.047 120.400 -0.032 0.000 2.238 8 K HA 0.719 5.034 4.320 -0.008 0.000 0.239 8 K C -3.036 173.493 176.600 -0.119 0.000 0.987 8 K CA -2.048 54.208 56.287 -0.051 0.000 0.857 8 K CB 1.151 33.551 32.500 -0.168 0.000 1.154 8 K HN 0.254 nan 8.250 nan 0.000 0.439 9 P HA 0.000 nan 4.420 nan 0.000 0.264 9 P C -1.269 175.934 177.300 -0.161 0.000 1.193 9 P CA 0.163 63.191 63.100 -0.120 0.000 0.763 9 P CB 0.312 31.966 31.700 -0.075 0.000 0.810 10 E N 2.682 122.737 120.200 -0.243 0.000 2.141 10 E HA 0.224 4.569 4.350 -0.008 0.000 0.259 10 E C -0.436 175.879 176.600 -0.476 0.000 0.883 10 E CA -0.638 55.560 56.400 -0.336 0.000 0.744 10 E CB 0.310 29.774 29.700 -0.393 0.000 1.150 10 E HN 0.305 nan 8.360 nan 0.000 0.420 11 N N 1.785 120.304 118.700 -0.302 0.000 2.771 11 N HA -0.151 4.585 4.740 -0.008 0.000 0.249 11 N C -1.830 173.521 175.510 -0.266 0.000 1.069 11 N CA 0.322 53.212 53.050 -0.265 0.000 0.688 11 N CB -1.285 37.043 38.487 -0.265 0.000 0.928 11 N HN 0.488 nan 8.380 nan 0.000 0.551 12 c N 0.315 118.771 118.600 -0.240 0.000 2.408 12 c HA 0.767 5.332 4.570 -0.008 0.000 0.321 12 c C 1.111 175.062 174.090 -0.232 0.000 1.245 12 c CA -1.063 55.124 56.329 -0.237 0.000 1.523 12 c CB 0.558 42.926 42.510 -0.237 0.000 2.178 12 c HN 0.348 nan 8.230 nan 0.000 0.488 13 V N 0.842 120.633 119.914 -0.205 0.000 3.336 13 V HA 0.496 4.611 4.120 -0.008 0.000 0.304 13 V C -0.992 175.021 176.094 -0.135 0.000 1.073 13 V CA -0.428 61.813 62.300 -0.098 0.000 1.074 13 V CB 0.424 32.202 31.823 -0.075 0.000 1.161 13 V HN 0.725 nan 8.190 nan 0.000 0.460 14 Y N 1.126 121.421 120.300 -0.010 0.000 2.385 14 Y HA 0.384 4.930 4.550 -0.008 0.000 0.341 14 Y C 0.653 176.560 175.900 0.011 0.000 0.965 14 Y CA -0.267 57.836 58.100 0.004 0.000 1.180 14 Y CB 0.196 38.650 38.460 -0.010 0.000 1.139 14 Y HN 0.817 nan 8.280 nan 0.000 0.502 15 H N 4.120 123.209 119.070 0.031 0.000 2.815 15 H HA 0.360 4.912 4.556 -0.008 0.000 0.350 15 H C -0.601 174.727 175.328 -0.000 0.000 1.080 15 H CA 0.099 56.142 56.048 -0.009 0.000 1.433 15 H CB 0.792 30.538 29.762 -0.026 0.000 1.432 15 H HN 0.897 nan 8.280 nan 0.000 0.592 16 c N 2.072 120.174 118.600 -0.829 0.000 3.171 16 c HA 0.791 5.357 4.570 -0.008 0.000 0.308 16 c C 0.446 174.130 174.090 -0.678 0.000 1.334 16 c CA -0.178 55.812 56.329 -0.565 0.000 1.473 16 c CB 0.843 43.143 42.510 -0.350 0.000 1.866 16 c HN 0.869 nan 8.230 nan 0.000 0.465 17 A N 0.080 122.747 122.820 -0.255 0.000 2.630 17 A HA 0.819 5.134 4.320 -0.008 0.000 0.287 17 A C 0.330 178.120 177.584 0.342 0.000 1.040 17 A CA 0.507 52.612 52.037 0.113 0.000 0.971 17 A CB -0.181 18.922 19.000 0.172 0.000 1.241 17 A HN 2.312 nan 8.150 nan 0.000 0.558 18 G N -0.765 108.147 108.800 0.187 0.000 2.732 18 G HA2 0.405 4.360 3.960 -0.008 0.000 0.296 18 G HA3 0.405 4.360 3.960 -0.008 0.000 0.296 18 G C -0.303 174.716 174.900 0.199 0.000 1.448 18 G CA -0.415 44.856 45.100 0.285 0.000 0.911 18 G HN -0.081 nan 8.290 nan 0.000 0.528 19 N N 0.153 119.002 118.700 0.249 0.000 2.216 19 N HA -0.086 4.649 4.740 -0.008 0.000 0.183 19 N C 1.898 177.484 175.510 0.128 0.000 1.017 19 N CA 0.866 54.041 53.050 0.209 0.000 0.861 19 N CB 0.072 38.696 38.487 0.227 0.000 0.986 19 N HN 0.714 nan 8.380 nan 0.000 0.428 20 E N 0.810 121.071 120.200 0.101 0.000 2.070 20 E HA -0.151 4.194 4.350 -0.008 0.000 0.197 20 E C 1.824 178.445 176.600 0.036 0.000 1.004 20 E CA 1.427 57.866 56.400 0.064 0.000 0.805 20 E CB -0.398 29.335 29.700 0.055 0.000 0.744 20 E HN 0.377 nan 8.360 nan 0.000 0.451 21 G N 0.390 109.209 108.800 0.032 0.000 2.422 21 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.218 21 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.218 21 G C 1.924 176.805 174.900 -0.032 0.000 1.146 21 G CA 1.035 46.136 45.100 0.002 0.000 0.769 21 G HN 0.379 nan 8.290 nan 0.000 0.547 22 c N 0.036 118.624 118.600 -0.020 0.000 2.457 22 c HA 0.021 4.587 4.570 -0.008 0.000 0.278 22 c C 2.726 176.784 174.090 -0.054 0.000 1.309 22 c CA 0.793 57.090 56.329 -0.054 0.000 1.735 22 c CB -0.934 41.566 42.510 -0.017 0.000 1.992 22 c HN 0.559 nan 8.230 nan 0.000 0.493 23 N N 1.371 120.071 118.700 0.000 0.000 2.084 23 N HA -0.168 4.567 4.740 -0.008 0.000 0.190 23 N C 1.655 177.146 175.510 -0.032 0.000 1.030 23 N CA 1.712 54.763 53.050 0.003 0.000 0.849 23 N CB -0.250 38.262 38.487 0.042 0.000 1.012 23 N HN 0.429 nan 8.380 nan 0.000 0.423 24 K N 0.060 120.441 120.400 -0.032 0.000 2.057 24 K HA -0.044 4.271 4.320 -0.008 0.000 0.206 24 K C 1.950 178.500 176.600 -0.084 0.000 1.050 24 K CA 0.874 57.135 56.287 -0.045 0.000 0.935 24 K CB -0.676 31.806 32.500 -0.030 0.000 0.715 24 K HN 0.239 nan 8.250 nan 0.000 0.439 25 L N 0.503 121.651 121.223 -0.125 0.000 2.012 25 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 25 L C 1.951 178.701 176.870 -0.201 0.000 1.073 25 L CA 1.873 56.587 54.840 -0.209 0.000 0.748 25 L CB -0.834 41.017 42.059 -0.346 0.000 0.891 25 L HN 0.344 nan 8.230 nan 0.000 0.431 26 c N -0.488 118.006 118.600 -0.176 0.000 2.436 26 c HA -0.154 4.411 4.570 -0.008 0.000 0.277 26 c C 2.855 176.872 174.090 -0.121 0.000 1.241 26 c CA 1.403 57.634 56.329 -0.164 0.000 1.721 26 c CB -1.571 40.840 42.510 -0.165 0.000 2.043 26 c HN 0.774 nan 8.230 nan 0.000 0.472 27 T N -0.947 113.553 114.554 -0.090 0.000 2.867 27 T HA -0.156 4.190 4.350 -0.008 0.000 0.268 27 T C 1.116 175.777 174.700 -0.064 0.000 1.057 27 T CA 1.827 63.887 62.100 -0.067 0.000 1.136 27 T CB -0.484 68.358 68.868 -0.044 0.000 0.874 27 T HN 0.366 nan 8.240 nan 0.000 0.466 28 D N 1.774 122.130 120.400 -0.072 0.000 2.310 28 D HA -0.006 4.629 4.640 -0.008 0.000 0.212 28 D C 1.231 177.491 176.300 -0.067 0.000 0.965 28 D CA 0.626 54.588 54.000 -0.064 0.000 0.879 28 D CB -0.221 40.538 40.800 -0.068 0.000 0.921 28 D HN 0.454 nan 8.370 nan 0.000 0.510 29 N N -0.708 117.941 118.700 -0.085 0.000 2.275 29 N HA 0.183 4.918 4.740 -0.008 0.000 0.236 29 N C 0.976 176.440 175.510 -0.077 0.000 1.154 29 N CA 0.400 53.401 53.050 -0.081 0.000 0.866 29 N CB 1.597 40.025 38.487 -0.099 0.000 1.093 29 N HN 0.146 nan 8.380 nan 0.000 0.515 30 G N 0.247 109.006 108.800 -0.068 0.000 2.195 30 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.246 30 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.246 30 G C 0.385 175.243 174.900 -0.069 0.000 0.984 30 G CA 0.129 45.192 45.100 -0.061 0.000 0.633 30 G HN 0.584 nan 8.290 nan 0.000 0.525 31 A N 0.242 123.009 122.820 -0.088 0.000 2.327 31 A HA 0.683 4.998 4.320 -0.008 0.000 0.255 31 A C 1.268 178.810 177.584 -0.071 0.000 1.099 31 A CA 1.129 53.106 52.037 -0.099 0.000 0.801 31 A CB 0.397 19.313 19.000 -0.141 0.000 1.062 31 A HN 0.750 nan 8.150 nan 0.000 0.496 32 E N -0.358 119.804 120.200 -0.063 0.000 2.170 32 E HA 0.046 4.392 4.350 -0.008 0.000 0.191 32 E C 0.432 177.019 176.600 -0.021 0.000 0.981 32 E CA 1.134 57.514 56.400 -0.034 0.000 0.830 32 E CB 0.046 29.734 29.700 -0.021 0.000 0.775 32 E HN 0.787 nan 8.360 nan 0.000 0.470 33 S N -2.019 113.662 115.700 -0.031 0.000 2.655 33 S HA 0.711 5.176 4.470 -0.008 0.000 0.266 33 S C -0.299 174.279 174.600 -0.037 0.000 1.149 33 S CA -0.672 57.527 58.200 -0.001 0.000 0.818 33 S CB 1.440 64.675 63.200 0.059 0.000 1.130 33 S HN 0.292 nan 8.310 nan 0.000 0.476 34 G N -0.283 108.523 108.800 0.011 0.000 2.646 34 G HA2 0.725 4.680 3.960 -0.008 0.000 0.291 34 G HA3 0.725 4.680 3.960 -0.008 0.000 0.291 34 G C -1.887 173.074 174.900 0.103 0.000 1.445 34 G CA -0.344 44.718 45.100 -0.063 0.000 0.814 34 G HN 1.787 nan 8.290 nan 0.000 0.495 35 Y N -2.387 117.982 120.300 0.116 0.000 2.656 35 Y HA 0.702 5.248 4.550 -0.007 0.000 0.334 35 Y C -0.542 175.425 175.900 0.112 0.000 1.179 35 Y CA -2.056 56.116 58.100 0.120 0.000 1.050 35 Y CB 0.767 39.314 38.460 0.146 0.000 1.308 35 Y HN 0.779 nan 8.280 nan 0.000 0.456 36 c N 2.792 121.586 118.600 0.324 0.000 2.415 36 c HA 0.550 5.115 4.570 -0.008 0.000 0.369 36 c C -0.151 174.028 174.090 0.148 0.000 1.279 36 c CA -0.020 56.312 56.329 0.006 0.000 1.886 36 c CB -0.401 41.857 42.510 -0.420 0.000 2.468 36 c HN 0.804 nan 8.230 nan 0.000 0.553 37 Q N 6.146 126.021 119.800 0.123 0.000 2.368 37 Q HA 0.344 4.680 4.340 -0.008 0.000 0.256 37 Q C -0.792 175.243 176.000 0.059 0.000 0.980 37 Q CA -0.068 55.884 55.803 0.249 0.000 0.887 37 Q CB 0.419 29.344 28.738 0.312 0.000 1.221 37 Q HN 0.853 nan 8.270 nan 0.000 0.458 38 W N 3.107 124.479 121.300 0.121 0.000 2.218 38 W HA 0.364 5.020 4.660 -0.008 0.000 0.326 38 W C 1.024 177.579 176.519 0.060 0.000 1.276 38 W CA 0.561 57.953 57.345 0.078 0.000 1.210 38 W CB 1.290 30.779 29.460 0.049 0.000 1.143 38 W HN 0.973 nan 8.180 nan 0.000 0.563 39 G N 2.219 111.149 108.800 0.217 0.000 2.283 39 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.280 39 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.280 39 G C 0.335 175.275 174.900 0.067 0.000 1.029 39 G CA 0.194 45.374 45.100 0.134 0.000 0.840 39 G HN 0.793 nan 8.290 nan 0.000 0.505 40 G N -1.101 107.724 108.800 0.042 0.000 2.525 40 G HA2 0.510 4.465 3.960 -0.008 0.000 0.287 40 G HA3 0.510 4.465 3.960 -0.008 0.000 0.287 40 G C 1.002 175.826 174.900 -0.127 0.000 1.350 40 G CA 0.227 45.324 45.100 -0.006 0.000 1.039 40 G HN 0.689 nan 8.290 nan 0.000 0.513 41 R N -1.671 118.668 120.500 -0.269 0.000 2.237 41 R HA -0.021 4.314 4.340 -0.008 0.000 0.219 41 R C 0.130 176.071 176.300 -0.598 0.000 1.080 41 R CA 1.180 57.005 56.100 -0.457 0.000 0.995 41 R CB -0.196 29.750 30.300 -0.590 0.000 0.875 41 R HN 0.489 nan 8.270 nan 0.000 0.462 42 Y N 0.092 120.250 120.300 -0.236 0.000 2.734 42 Y HA 0.417 4.961 4.550 -0.009 0.000 0.278 42 Y C 0.951 176.748 175.900 -0.172 0.000 1.108 42 Y CA -0.068 57.891 58.100 -0.235 0.000 1.211 42 Y CB 0.818 39.049 38.460 -0.382 0.000 1.182 42 Y HN 0.370 nan 8.280 nan 0.000 0.547 43 G N 0.850 109.635 108.800 -0.025 0.000 2.527 43 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.227 43 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.227 43 G C -0.656 174.236 174.900 -0.013 0.000 1.291 43 G CA -0.846 44.265 45.100 0.018 0.000 0.904 43 G HN 0.202 nan 8.290 nan 0.000 0.577 44 N N 1.874 120.565 118.700 -0.014 0.000 2.420 44 N HA 0.666 5.401 4.740 -0.008 0.000 0.249 44 N C 0.290 175.656 175.510 -0.239 0.000 1.033 44 N CA 0.700 53.598 53.050 -0.254 0.000 0.944 44 N CB 1.226 39.424 38.487 -0.481 0.000 1.113 44 N HN 1.292 nan 8.380 nan 0.000 0.502 45 A N 0.965 123.707 122.820 -0.129 0.000 2.594 45 A HA 0.520 4.836 4.320 -0.008 0.000 0.291 45 A C -0.689 177.001 177.584 0.177 0.000 1.105 45 A CA -0.617 51.429 52.037 0.016 0.000 0.694 45 A CB 0.844 19.877 19.000 0.055 0.000 1.291 45 A HN 0.625 nan 8.150 nan 0.000 0.410 46 c N 1.763 120.471 118.600 0.180 0.000 2.629 46 c HA 0.351 4.916 4.570 -0.008 0.000 0.410 46 c C -0.002 174.201 174.090 0.190 0.000 1.339 46 c CA -0.142 56.261 56.329 0.125 0.000 1.810 46 c CB -1.196 41.323 42.510 0.014 0.000 2.549 46 c HN 0.615 nan 8.230 nan 0.000 0.589 47 W N 4.190 125.336 121.300 -0.257 0.000 2.429 47 W HA 0.549 5.208 4.660 -0.003 0.000 0.314 47 W C -1.106 175.101 176.519 -0.520 0.000 1.062 47 W CA -0.618 56.394 57.345 -0.555 0.000 1.211 47 W CB 1.459 30.419 29.460 -0.833 0.000 1.305 47 W HN 0.575 nan 8.180 nan 0.000 0.476 48 c N 6.853 124.922 118.600 -0.884 0.000 2.411 48 c HA 0.508 5.073 4.570 -0.008 0.000 0.330 48 c C 0.298 173.964 174.090 -0.708 0.000 1.224 48 c CA -0.744 55.214 56.329 -0.618 0.000 1.770 48 c CB 0.756 43.014 42.510 -0.421 0.000 2.297 48 c HN 0.332 nan 8.230 nan 0.000 0.507 49 I N 2.738 123.092 120.570 -0.361 0.000 2.336 49 I HA 0.281 4.446 4.170 -0.008 0.000 0.292 49 I C 0.722 176.742 176.117 -0.162 0.000 0.991 49 I CA -0.589 60.587 61.300 -0.207 0.000 1.227 49 I CB 0.484 38.477 38.000 -0.012 0.000 1.366 49 I HN 0.785 nan 8.210 nan 0.000 0.466 50 K N 2.771 123.081 120.400 -0.150 0.000 3.150 50 K HA -0.205 4.110 4.320 -0.008 0.000 0.267 50 K C -0.358 176.165 176.600 -0.128 0.000 1.028 50 K CA 0.169 56.391 56.287 -0.109 0.000 0.753 50 K CB -1.025 31.438 32.500 -0.061 0.000 1.288 50 K HN 0.390 nan 8.250 nan 0.000 0.473 51 L N 0.801 121.916 121.223 -0.180 0.000 2.416 51 L HA 0.223 4.559 4.340 -0.008 0.000 0.272 51 L C -2.065 174.733 176.870 -0.120 0.000 1.161 51 L CA -1.231 53.509 54.840 -0.166 0.000 0.845 51 L CB 0.443 42.370 42.059 -0.220 0.000 1.119 51 L HN -0.081 nan 8.230 nan 0.000 0.464 52 P HA 0.039 nan 4.420 nan 0.000 0.268 52 P C -0.292 176.967 177.300 -0.067 0.000 1.208 52 P CA -0.009 63.049 63.100 -0.069 0.000 0.777 52 P CB 0.492 32.157 31.700 -0.057 0.000 0.875 53 D N 0.871 121.240 120.400 -0.052 0.000 2.263 53 D HA -0.140 4.495 4.640 -0.008 0.000 0.208 53 D C 0.911 177.186 176.300 -0.041 0.000 0.971 53 D CA 1.291 55.264 54.000 -0.045 0.000 0.867 53 D CB -0.323 40.458 40.800 -0.033 0.000 0.929 53 D HN 0.525 nan 8.370 nan 0.000 0.492 54 D N -0.114 120.262 120.400 -0.040 0.000 2.328 54 D HA -0.025 4.610 4.640 -0.008 0.000 0.221 54 D C 0.293 176.570 176.300 -0.038 0.000 1.072 54 D CA -0.071 53.909 54.000 -0.034 0.000 0.850 54 D CB 0.043 40.826 40.800 -0.028 0.000 0.922 54 D HN -0.065 nan 8.370 nan 0.000 0.516 55 V N 1.746 121.631 119.914 -0.049 0.000 2.394 55 V HA 0.308 4.423 4.120 -0.008 0.000 0.282 55 V C -2.144 173.920 176.094 -0.051 0.000 1.031 55 V CA -1.746 60.523 62.300 -0.051 0.000 0.881 55 V CB 1.517 33.299 31.823 -0.068 0.000 0.982 55 V HN -0.076 nan 8.190 nan 0.000 0.451 56 P HA 0.271 nan 4.420 nan 0.000 0.267 56 P C -0.481 176.793 177.300 -0.043 0.000 1.200 56 P CA 0.157 63.234 63.100 -0.038 0.000 0.772 56 P CB 0.442 32.122 31.700 -0.034 0.000 0.855 57 I N -1.848 118.695 120.570 -0.046 0.000 3.002 57 I HA 0.725 4.890 4.170 -0.008 0.000 0.310 57 I C -0.188 175.899 176.117 -0.050 0.000 1.087 57 I CA -1.927 59.348 61.300 -0.042 0.000 1.017 57 I CB 2.231 40.202 38.000 -0.049 0.000 1.226 57 I HN -0.041 nan 8.210 nan 0.000 0.443 58 R N 2.977 123.444 120.500 -0.055 0.000 2.389 58 R HA 0.562 4.898 4.340 -0.008 0.000 0.295 58 R C -0.824 175.401 176.300 -0.124 0.000 1.075 58 R CA -0.114 55.860 56.100 -0.210 0.000 1.005 58 R CB 0.624 30.638 30.300 -0.476 0.000 0.987 58 R HN 0.680 nan 8.270 nan 0.000 0.452 59 V N 1.853 121.690 119.914 -0.128 0.000 3.126 59 V HA 0.775 4.890 4.120 -0.008 0.000 0.314 59 V C -2.466 173.656 176.094 0.047 0.000 1.138 59 V CA -2.975 59.335 62.300 0.017 0.000 1.034 59 V CB 1.875 33.711 31.823 0.022 0.000 1.075 59 V HN 0.721 nan 8.190 nan 0.000 0.442 60 P HA 0.528 nan 4.420 nan 0.000 0.265 60 P C 0.335 177.699 177.300 0.106 0.000 1.193 60 P CA 1.716 64.922 63.100 0.176 0.000 0.765 60 P CB 0.360 32.146 31.700 0.143 0.000 0.823 61 G N 1.375 110.244 108.800 0.115 0.000 2.293 61 G HA2 0.016 3.971 3.960 -0.008 0.000 0.282 61 G HA3 0.016 3.971 3.960 -0.008 0.000 0.282 61 G C -1.457 173.493 174.900 0.083 0.000 1.299 61 G CA -0.863 44.290 45.100 0.087 0.000 1.018 61 G HN 0.462 nan 8.290 nan 0.000 0.478 62 K N -1.294 119.170 120.400 0.106 0.000 2.168 62 K HA 0.644 4.959 4.320 -0.008 0.000 0.239 62 K C -0.124 176.541 176.600 0.108 0.000 0.999 62 K CA -0.308 56.045 56.287 0.109 0.000 0.900 62 K CB 1.966 34.542 32.500 0.128 0.000 1.111 62 K HN 0.840 nan 8.250 nan 0.000 0.452 63 c N 2.140 120.761 118.600 0.035 0.000 2.330 63 c HA 0.581 5.146 4.570 -0.008 0.000 0.344 63 c C -0.615 173.483 174.090 0.014 0.000 1.273 63 c CA -0.165 56.110 56.329 -0.090 0.000 1.879 63 c CB -1.286 41.159 42.510 -0.108 0.000 2.376 63 c HN 0.933 nan 8.230 nan 0.000 0.534 64 H N 0.000 119.036 119.070 -0.057 0.000 2.539 64 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 64 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 64 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496