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 2bn2_1_E DATA FIRST_RESID 7 DATA SEQUENCE LRQcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccND EScVTEPEc 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.855 176.870 -0.026 0.000 1.165 7 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 7 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 8 R N 0.641 121.126 120.500 -0.026 0.000 2.707 8 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 8 R C -0.389 175.883 176.300 -0.047 0.000 1.083 8 R CA -0.504 55.579 56.100 -0.029 0.000 1.182 8 R CB 0.682 30.969 30.300 -0.022 0.000 1.084 8 R HN 0.517 nan 8.270 nan 0.000 0.528 9 Q N 0.407 120.175 119.800 -0.052 0.000 2.260 9 Q HA 0.209 4.549 4.340 -0.000 0.000 0.238 9 Q C -0.275 175.679 176.000 -0.078 0.000 0.948 9 Q CA -0.661 55.092 55.803 -0.084 0.000 0.895 9 Q CB 1.661 30.351 28.738 -0.080 0.000 1.218 9 Q HN 0.617 nan 8.270 nan 0.000 0.470 10 c N 0.840 119.373 118.600 -0.112 0.000 2.480 10 c HA 0.213 4.783 4.570 -0.000 0.000 0.358 10 c C 0.354 174.416 174.090 -0.047 0.000 1.309 10 c CA -0.921 55.361 56.329 -0.078 0.000 2.465 10 c CB -0.314 42.135 42.510 -0.101 0.000 2.379 10 c HN 0.639 nan 8.230 nan 0.000 0.642 11 L N 3.605 124.816 121.223 -0.020 0.000 2.693 11 L HA 0.029 4.369 4.340 -0.000 0.000 0.292 11 L C -1.716 175.155 176.870 0.001 0.000 1.243 11 L CA -0.329 54.509 54.840 -0.003 0.000 0.903 11 L CB -0.841 41.225 42.059 0.010 0.000 1.160 11 L HN 0.507 nan 8.230 nan 0.000 0.496 12 P HA 0.297 nan 4.420 nan 0.000 0.272 12 P C -0.872 176.443 177.300 0.026 0.000 1.240 12 P CA -0.548 62.564 63.100 0.020 0.000 0.791 12 P CB 0.749 32.457 31.700 0.015 0.000 0.978 13 c N -2.534 116.090 118.600 0.040 0.000 3.311 13 c HA 0.909 5.479 4.570 -0.000 0.000 0.325 13 c C 0.563 174.663 174.090 0.016 0.000 1.352 13 c CA 0.193 56.541 56.329 0.032 0.000 1.308 13 c CB 0.833 43.382 42.510 0.064 0.000 1.619 13 c HN 1.021 nan 8.230 nan 0.000 0.469 14 G N 1.207 109.978 108.800 -0.049 0.000 2.601 14 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.252 14 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.252 14 G C -2.902 171.941 174.900 -0.096 0.000 1.294 14 G CA -0.308 44.706 45.100 -0.144 0.000 0.912 14 G HN 0.921 nan 8.290 nan 0.000 0.574 15 P HA 0.361 nan 4.420 nan 0.000 0.260 15 P C 0.852 178.144 177.300 -0.012 0.000 1.207 15 P CA 1.920 64.988 63.100 -0.054 0.000 0.780 15 P CB 0.177 31.863 31.700 -0.024 0.000 0.789 16 G N 3.654 112.444 108.800 -0.017 0.000 2.225 16 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.267 16 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.267 16 G C 0.918 175.821 174.900 0.004 0.000 1.024 16 G CA 0.487 45.584 45.100 -0.004 0.000 0.784 16 G HN 0.991 nan 8.290 nan 0.000 0.507 17 G N -1.024 107.778 108.800 0.002 0.000 2.203 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 17 G C 1.196 176.115 174.900 0.031 0.000 1.012 17 G CA 1.373 46.481 45.100 0.014 0.000 0.749 17 G HN 0.736 nan 8.290 nan 0.000 0.512 18 K N 0.207 120.632 120.400 0.041 0.000 2.366 18 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 18 K C 1.787 178.440 176.600 0.089 0.000 1.044 18 K CA 0.852 57.175 56.287 0.059 0.000 0.973 18 K CB -0.120 32.417 32.500 0.061 0.000 0.767 18 K HN 0.533 nan 8.250 nan 0.000 0.475 19 G N 0.942 109.806 108.800 0.108 0.000 2.448 19 G HA2 0.345 4.305 3.960 -0.000 0.000 0.285 19 G HA3 0.345 4.305 3.960 -0.000 0.000 0.285 19 G C -0.489 174.486 174.900 0.125 0.000 1.176 19 G CA -0.457 44.736 45.100 0.154 0.000 0.852 19 G HN 0.048 nan 8.290 nan 0.000 0.530 20 R N -0.323 120.273 120.500 0.160 0.000 2.711 20 R HA 0.337 4.677 4.340 -0.000 0.000 0.284 20 R C -0.837 175.536 176.300 0.122 0.000 0.968 20 R CA -0.616 55.535 56.100 0.084 0.000 0.924 20 R CB 1.941 32.235 30.300 -0.010 0.000 1.162 20 R HN 0.513 nan 8.270 nan 0.000 0.465 21 c N 2.463 121.082 118.600 0.032 0.000 2.576 21 c HA 0.177 4.747 4.570 -0.000 0.000 0.401 21 c C 1.267 175.319 174.090 -0.063 0.000 1.314 21 c CA -0.272 56.096 56.329 0.065 0.000 1.855 21 c CB -0.856 41.676 42.510 0.037 0.000 2.537 21 c HN 0.759 nan 8.230 nan 0.000 0.578 22 F N 1.421 121.393 119.950 0.036 0.000 2.622 22 F HA 0.355 4.882 4.527 0.000 0.000 0.288 22 F C 1.564 177.378 175.800 0.023 0.000 1.120 22 F CA 0.946 58.962 58.000 0.026 0.000 1.423 22 F CB 0.003 39.016 39.000 0.022 0.000 1.127 22 F HN 0.767 nan 8.300 nan 0.000 0.588 23 G N -1.494 107.411 108.800 0.176 0.000 2.600 23 G HA2 0.328 4.288 3.960 -0.000 0.000 0.293 23 G HA3 0.328 4.288 3.960 -0.000 0.000 0.293 23 G C -2.343 172.610 174.900 0.088 0.000 1.408 23 G CA -0.826 44.337 45.100 0.106 0.000 0.782 23 G HN -0.354 nan 8.290 nan 0.000 0.482 24 P HA -0.028 nan 4.420 nan 0.000 0.217 24 P C 1.218 178.559 177.300 0.069 0.000 1.148 24 P CA 1.654 64.790 63.100 0.060 0.000 0.834 24 P CB 0.331 32.057 31.700 0.044 0.000 0.783 25 S N -1.898 113.847 115.700 0.076 0.000 2.819 25 S HA 0.305 4.774 4.470 -0.000 0.000 0.249 25 S C 0.305 174.965 174.600 0.101 0.000 1.030 25 S CA -0.267 57.980 58.200 0.079 0.000 1.052 25 S CB 0.129 63.366 63.200 0.061 0.000 1.017 25 S HN -0.009 nan 8.310 nan 0.000 0.576 26 I N 1.307 121.952 120.570 0.125 0.000 2.418 26 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 26 I C -0.720 175.528 176.117 0.219 0.000 1.008 26 I CA -0.613 60.777 61.300 0.150 0.000 1.104 26 I CB 1.704 39.786 38.000 0.137 0.000 1.264 26 I HN 0.134 nan 8.210 nan 0.000 0.438 27 c N 6.953 125.698 118.600 0.242 0.000 2.364 27 c HA 0.799 5.369 4.570 -0.000 0.000 0.324 27 c C -0.371 173.908 174.090 0.315 0.000 1.234 27 c CA -0.257 56.255 56.329 0.304 0.000 1.417 27 c CB -0.225 42.460 42.510 0.292 0.000 2.101 27 c HN 0.942 nan 8.230 nan 0.000 0.466 28 c N 3.795 122.579 118.600 0.306 0.000 2.797 28 c HA 0.971 5.541 4.570 -0.000 0.000 0.306 28 c C 0.328 174.538 174.090 0.201 0.000 1.207 28 c CA -0.253 56.154 56.329 0.130 0.000 1.507 28 c CB 1.351 43.748 42.510 -0.189 0.000 2.028 28 c HN 1.204 nan 8.230 nan 0.000 0.475 29 G N 1.488 110.352 108.800 0.107 0.000 2.701 29 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 29 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 29 G C 0.329 175.254 174.900 0.043 0.000 1.410 29 G CA -0.294 44.873 45.100 0.112 0.000 1.014 29 G HN 0.785 nan 8.290 nan 0.000 0.509 30 D N 1.438 121.866 120.400 0.047 0.000 2.149 30 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 30 D C 0.996 177.299 176.300 0.005 0.000 0.990 30 D CA 1.511 55.520 54.000 0.016 0.000 0.839 30 D CB 0.114 40.931 40.800 0.029 0.000 0.948 30 D HN 0.518 nan 8.370 nan 0.000 0.460 31 E N -0.563 119.650 120.200 0.023 0.000 2.411 31 E HA 0.341 4.691 4.350 -0.000 0.000 0.204 31 E C 0.991 177.610 176.600 0.031 0.000 1.059 31 E CA -0.243 56.169 56.400 0.019 0.000 1.112 31 E CB 0.484 30.199 29.700 0.025 0.000 1.168 31 E HN 0.266 nan 8.360 nan 0.000 0.445 32 L N -0.751 120.487 121.223 0.026 0.000 3.017 32 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 32 L C 0.924 177.752 176.870 -0.071 0.000 1.128 32 L CA 1.072 55.946 54.840 0.057 0.000 0.984 32 L CB 0.651 42.807 42.059 0.162 0.000 1.464 32 L HN 0.374 nan 8.230 nan 0.000 0.556 33 G N -0.636 108.088 108.800 -0.127 0.000 2.632 33 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.224 33 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.224 33 G C -0.554 174.112 174.900 -0.390 0.000 1.341 33 G CA -0.368 44.582 45.100 -0.250 0.000 0.880 33 G HN 0.319 nan 8.290 nan 0.000 0.566 34 c N -0.660 117.632 118.600 -0.514 0.000 2.498 34 c HA 0.740 5.309 4.570 -0.000 0.000 0.316 34 c C -0.490 173.171 174.090 -0.714 0.000 1.209 34 c CA -0.599 55.438 56.329 -0.488 0.000 1.518 34 c CB 0.657 42.990 42.510 -0.294 0.000 2.147 34 c HN 0.535 nan 8.230 nan 0.000 0.483 35 F N 2.353 122.298 119.950 -0.009 0.000 2.411 35 F HA 0.511 5.038 4.527 -0.000 0.000 0.352 35 F C 0.193 175.997 175.800 0.006 0.000 1.123 35 F CA -0.670 57.331 58.000 0.002 0.000 1.044 35 F CB 1.083 40.092 39.000 0.014 0.000 1.135 35 F HN 0.161 nan 8.300 nan 0.000 0.461 36 V N 3.132 123.106 119.914 0.100 0.000 2.266 36 V HA 0.529 4.648 4.120 -0.000 0.000 0.271 36 V C 0.543 176.684 176.094 0.079 0.000 1.032 36 V CA -0.369 61.972 62.300 0.067 0.000 0.806 36 V CB 0.651 32.481 31.823 0.012 0.000 1.052 36 V HN 1.049 nan 8.190 nan 0.000 0.449 37 G N 3.532 112.387 108.800 0.092 0.000 2.136 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 37 G C 0.298 175.243 174.900 0.074 0.000 0.989 37 G CA 0.328 45.470 45.100 0.070 0.000 0.682 37 G HN 0.952 nan 8.290 nan 0.000 0.522 38 T N -3.119 111.500 114.554 0.108 0.000 2.862 38 T HA 0.766 5.115 4.350 -0.000 0.000 0.276 38 T C 1.776 176.500 174.700 0.040 0.000 0.974 38 T CA 0.393 62.548 62.100 0.092 0.000 0.966 38 T CB 1.655 70.623 68.868 0.167 0.000 1.072 38 T HN 1.352 nan 8.240 nan 0.000 0.538 39 A N 0.147 122.965 122.820 -0.003 0.000 2.024 39 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 39 A C 2.043 179.576 177.584 -0.086 0.000 1.164 39 A CA 1.676 53.691 52.037 -0.037 0.000 0.643 39 A CB -1.113 17.859 19.000 -0.046 0.000 0.806 39 A HN 0.907 nan 8.150 nan 0.000 0.451 40 E N -0.250 119.845 120.200 -0.175 0.000 2.265 40 E HA 0.038 4.387 4.350 -0.000 0.000 0.196 40 E C 1.445 177.976 176.600 -0.116 0.000 0.996 40 E CA 1.067 57.280 56.400 -0.312 0.000 0.832 40 E CB -0.230 28.903 29.700 -0.944 0.000 0.756 40 E HN 0.579 nan 8.360 nan 0.000 0.491 41 A N 0.141 122.959 122.820 -0.004 0.000 2.630 41 A HA 0.172 4.492 4.320 -0.000 0.000 0.290 41 A C 1.182 178.794 177.584 0.048 0.000 1.267 41 A CA -0.273 51.804 52.037 0.067 0.000 0.950 41 A CB 0.047 19.127 19.000 0.132 0.000 1.144 41 A HN 0.111 nan 8.150 nan 0.000 0.527 42 L N -0.368 120.865 121.223 0.018 0.000 2.162 42 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 42 L C 2.343 179.227 176.870 0.024 0.000 1.086 42 L CA 1.548 56.400 54.840 0.020 0.000 0.778 42 L CB -0.756 41.305 42.059 0.003 0.000 0.928 42 L HN 0.691 nan 8.230 nan 0.000 0.446 43 R N -0.752 119.757 120.500 0.016 0.000 2.152 43 R HA -0.173 4.166 4.340 -0.000 0.000 0.232 43 R C 2.291 178.613 176.300 0.037 0.000 1.117 43 R CA 1.683 57.793 56.100 0.017 0.000 0.981 43 R CB -0.291 30.013 30.300 0.007 0.000 0.870 43 R HN 0.378 nan 8.270 nan 0.000 0.451 44 c N 1.353 119.982 118.600 0.048 0.000 2.422 44 c HA -0.033 4.537 4.570 -0.000 0.000 0.286 44 c C 2.357 176.490 174.090 0.071 0.000 1.412 44 c CA 0.236 56.601 56.329 0.060 0.000 1.786 44 c CB -0.791 41.764 42.510 0.074 0.000 1.835 44 c HN 0.555 nan 8.230 nan 0.000 0.533 45 Q N 1.004 120.850 119.800 0.076 0.000 2.135 45 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 45 Q C 1.855 177.959 176.000 0.174 0.000 0.981 45 Q CA 1.296 57.162 55.803 0.106 0.000 0.856 45 Q CB -0.372 28.427 28.738 0.102 0.000 0.902 45 Q HN 0.744 nan 8.270 nan 0.000 0.425 46 E N 0.676 120.961 120.200 0.142 0.000 2.204 46 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 46 E C 1.765 178.498 176.600 0.222 0.000 0.989 46 E CA 0.623 57.129 56.400 0.177 0.000 0.824 46 E CB 0.090 29.808 29.700 0.031 0.000 0.756 46 E HN 0.272 nan 8.360 nan 0.000 0.477 47 E N 1.315 121.592 120.200 0.129 0.000 2.265 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 47 E C 1.447 178.102 176.600 0.092 0.000 0.996 47 E CA 0.852 57.307 56.400 0.091 0.000 0.832 47 E CB -0.075 29.651 29.700 0.043 0.000 0.756 47 E HN 0.102 nan 8.360 nan 0.000 0.491 48 N N -0.468 118.290 118.700 0.097 0.000 2.430 48 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 48 N C 0.619 176.047 175.510 -0.135 0.000 1.032 48 N CA 0.962 53.989 53.050 -0.038 0.000 0.893 48 N CB -0.165 38.253 38.487 -0.115 0.000 0.957 48 N HN 0.397 nan 8.380 nan 0.000 0.442 49 Y N 0.196 120.495 120.300 -0.002 0.000 2.503 49 Y HA 0.269 4.819 4.550 -0.000 0.000 0.278 49 Y C 0.878 176.776 175.900 -0.004 0.000 1.111 49 Y CA -0.191 57.908 58.100 -0.002 0.000 1.270 49 Y CB 0.242 38.701 38.460 -0.002 0.000 1.063 49 Y HN -0.104 nan 8.280 nan 0.000 0.548 50 L N 3.632 124.936 121.223 0.136 0.000 2.367 50 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 50 L C -1.251 175.642 176.870 0.038 0.000 1.129 50 L CA -1.353 53.533 54.840 0.076 0.000 0.839 50 L CB 0.870 42.961 42.059 0.054 0.000 1.133 50 L HN -0.009 nan 8.230 nan 0.000 0.453 51 P HA 0.003 nan 4.420 nan 0.000 0.249 51 P C -0.000 177.303 177.300 0.005 0.000 1.229 51 P CA 0.124 63.232 63.100 0.013 0.000 0.788 51 P CB 0.265 31.974 31.700 0.016 0.000 1.072 52 S N 1.646 117.349 115.700 0.006 0.000 2.508 52 S HA 0.528 4.998 4.470 -0.000 0.000 0.284 52 S C -2.386 172.211 174.600 -0.005 0.000 1.192 52 S CA -1.671 56.529 58.200 -0.000 0.000 1.070 52 S CB 0.659 63.859 63.200 -0.001 0.000 1.004 52 S HN 0.015 nan 8.310 nan 0.000 0.493 53 P HA 0.312 nan 4.420 nan 0.000 0.271 53 P C -0.237 177.051 177.300 -0.020 0.000 1.218 53 P CA -0.444 62.647 63.100 -0.014 0.000 0.780 53 P CB 0.335 32.027 31.700 -0.014 0.000 0.901 54 c N 0.824 119.406 118.600 -0.029 0.000 2.848 54 c HA 0.836 5.406 4.570 -0.000 0.000 0.317 54 c C -0.763 173.289 174.090 -0.064 0.000 1.260 54 c CA -0.593 55.709 56.329 -0.046 0.000 1.656 54 c CB 1.257 43.736 42.510 -0.051 0.000 2.174 54 c HN 0.561 nan 8.230 nan 0.000 0.479 55 Q N 1.370 121.117 119.800 -0.087 0.000 2.309 55 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 55 Q C -0.965 174.927 176.000 -0.179 0.000 0.938 55 Q CA 0.267 56.004 55.803 -0.111 0.000 0.789 55 Q CB 1.779 30.479 28.738 -0.063 0.000 1.313 55 Q HN 0.961 nan 8.270 nan 0.000 0.438 56 S N 1.788 117.282 115.700 -0.344 0.000 2.586 56 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 56 S C -0.217 174.114 174.600 -0.449 0.000 1.281 56 S CA 0.462 58.330 58.200 -0.554 0.000 1.035 56 S CB 1.151 63.680 63.200 -1.118 0.000 0.962 56 S HN 1.124 nan 8.310 nan 0.000 0.512 57 G N 0.612 109.303 108.800 -0.182 0.000 2.662 57 G HA2 0.182 4.142 3.960 -0.000 0.000 0.686 57 G HA3 0.182 4.142 3.960 -0.000 0.000 0.686 57 G C 0.003 174.940 174.900 0.062 0.000 1.271 57 G CA 0.189 45.356 45.100 0.111 0.000 0.816 57 G HN 0.875 nan 8.290 nan 0.000 0.608 58 Q N 0.246 120.097 119.800 0.085 0.000 2.390 58 Q HA 0.462 4.802 4.340 -0.000 0.000 0.216 58 Q C 1.298 177.326 176.000 0.047 0.000 0.916 58 Q CA 1.910 57.743 55.803 0.049 0.000 0.911 58 Q CB 0.317 29.080 28.738 0.042 0.000 1.035 58 Q HN 0.950 nan 8.270 nan 0.000 0.541 59 K N 1.661 122.097 120.400 0.061 0.000 2.274 59 K HA 0.420 4.740 4.320 -0.000 0.000 0.262 59 K C -2.758 173.872 176.600 0.049 0.000 0.961 59 K CA -2.521 53.793 56.287 0.045 0.000 0.833 59 K CB 1.872 34.394 32.500 0.035 0.000 1.102 59 K HN 0.106 nan 8.250 nan 0.000 0.436 60 P HA -0.036 nan 4.420 nan 0.000 0.270 60 P C -0.649 176.667 177.300 0.025 0.000 1.221 60 P CA -0.451 62.668 63.100 0.031 0.000 0.788 60 P CB 0.522 32.235 31.700 0.022 0.000 0.904 61 c N 0.569 119.182 118.600 0.021 0.000 3.213 61 c HA 0.486 5.056 4.570 -0.000 0.000 0.424 61 c C 1.177 175.275 174.090 0.013 0.000 0.995 61 c CA 0.762 57.101 56.329 0.016 0.000 1.109 61 c CB 0.111 42.636 42.510 0.025 0.000 1.526 61 c HN 1.032 nan 8.230 nan 0.000 0.616 62 G N 3.684 112.486 108.800 0.005 0.000 2.684 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.342 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.342 62 G C 0.418 175.322 174.900 0.007 0.000 1.316 62 G CA 0.828 45.929 45.100 0.003 0.000 0.994 62 G HN 2.249 nan 8.290 nan 0.000 0.541 63 S N 0.336 116.041 115.700 0.009 0.000 2.252 63 S HA 0.570 5.040 4.470 -0.000 0.000 0.187 63 S C 0.710 175.320 174.600 0.016 0.000 1.587 63 S CA 0.855 59.062 58.200 0.010 0.000 1.215 63 S CB -0.036 63.168 63.200 0.007 0.000 1.085 63 S HN 2.663 nan 8.310 nan 0.000 0.466 64 G N 2.209 111.021 108.800 0.021 0.000 2.134 64 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 64 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 64 G C 0.321 175.249 174.900 0.045 0.000 0.993 64 G CA -0.218 44.900 45.100 0.029 0.000 0.669 64 G HN 1.175 nan 8.290 nan 0.000 0.519 65 G N -0.945 107.883 108.800 0.047 0.000 2.498 65 G HA2 0.766 4.725 3.960 -0.000 0.000 0.312 65 G HA3 0.766 4.725 3.960 -0.000 0.000 0.312 65 G C -0.690 174.263 174.900 0.089 0.000 1.230 65 G CA -0.927 44.215 45.100 0.070 0.000 0.968 65 G HN 0.355 nan 8.290 nan 0.000 0.481 66 R N -0.896 119.697 120.500 0.155 0.000 2.711 66 R HA 0.483 4.823 4.340 -0.000 0.000 0.284 66 R C -0.575 175.800 176.300 0.125 0.000 0.968 66 R CA -0.380 55.827 56.100 0.178 0.000 0.924 66 R CB 1.538 32.014 30.300 0.293 0.000 1.162 66 R HN 0.563 nan 8.270 nan 0.000 0.465 67 c N 2.813 121.460 118.600 0.077 0.000 2.657 67 c HA 0.250 4.820 4.570 -0.000 0.000 0.404 67 c C 1.573 175.662 174.090 -0.001 0.000 1.369 67 c CA 0.104 56.437 56.329 0.005 0.000 1.665 67 c CB -0.652 41.865 42.510 0.012 0.000 2.453 67 c HN 0.901 nan 8.230 nan 0.000 0.599 68 A N 3.085 125.767 122.820 -0.231 0.000 1.973 68 A HA 0.636 4.956 4.320 -0.000 0.000 0.210 68 A C 1.025 178.480 177.584 -0.215 0.000 1.200 68 A CA 1.055 52.784 52.037 -0.514 0.000 0.707 68 A CB 0.010 18.196 19.000 -1.356 0.000 0.862 68 A HN 1.014 nan 8.150 nan 0.000 0.461 69 A N -1.680 121.031 122.820 -0.181 0.000 2.552 69 A HA 0.700 5.020 4.320 -0.000 0.000 0.288 69 A C 0.025 177.562 177.584 -0.078 0.000 1.193 69 A CA -0.146 51.831 52.037 -0.101 0.000 0.713 69 A CB -0.070 18.853 19.000 -0.129 0.000 1.305 69 A HN 1.421 nan 8.150 nan 0.000 0.424 70 A N -0.389 122.398 122.820 -0.055 0.000 2.512 70 A HA 0.460 4.780 4.320 -0.000 0.000 0.278 70 A C 1.536 179.086 177.584 -0.056 0.000 1.128 70 A CA 1.278 53.289 52.037 -0.044 0.000 0.818 70 A CB -1.545 17.436 19.000 -0.033 0.000 1.044 70 A HN 2.786 nan 8.150 nan 0.000 0.526 71 G N 1.745 110.513 108.800 -0.053 0.000 2.195 71 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.246 71 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.246 71 G C 0.025 174.881 174.900 -0.073 0.000 0.984 71 G CA 0.280 45.346 45.100 -0.056 0.000 0.633 71 G HN 0.787 nan 8.290 nan 0.000 0.525 72 I N 0.871 121.381 120.570 -0.100 0.000 2.377 72 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 72 I C 0.422 176.454 176.117 -0.142 0.000 0.987 72 I CA -0.868 60.353 61.300 -0.132 0.000 1.185 72 I CB 1.877 39.768 38.000 -0.181 0.000 1.341 72 I HN 0.210 nan 8.210 nan 0.000 0.455 73 c N 6.949 125.479 118.600 -0.116 0.000 2.281 73 c HA 0.744 5.314 4.570 -0.000 0.000 0.325 73 c C -0.295 173.726 174.090 -0.115 0.000 1.282 73 c CA -0.355 55.919 56.329 -0.092 0.000 1.640 73 c CB -1.006 41.476 42.510 -0.047 0.000 2.288 73 c HN 0.895 nan 8.230 nan 0.000 0.507 74 c N 6.519 125.036 118.600 -0.139 0.000 2.563 74 c HA 0.719 5.289 4.570 -0.000 0.000 0.314 74 c C 0.016 174.148 174.090 0.070 0.000 1.199 74 c CA -0.534 55.721 56.329 -0.125 0.000 1.564 74 c CB 1.357 43.619 42.510 -0.414 0.000 2.173 74 c HN 1.022 nan 8.230 nan 0.000 0.485 75 N N 0.563 119.315 118.700 0.086 0.000 3.061 75 N HA 0.341 5.081 4.740 -0.000 0.000 0.346 75 N C 0.365 175.960 175.510 0.143 0.000 1.392 75 N CA -0.559 52.571 53.050 0.133 0.000 0.762 75 N CB 0.145 38.676 38.487 0.072 0.000 1.367 75 N HN 0.667 nan 8.380 nan 0.000 0.607 76 D N -1.871 118.592 120.400 0.105 0.000 2.355 76 D HA -0.076 4.564 4.640 -0.000 0.000 0.218 76 D C -0.346 175.996 176.300 0.071 0.000 1.004 76 D CA 0.718 54.776 54.000 0.096 0.000 0.880 76 D CB -0.138 40.700 40.800 0.063 0.000 0.911 76 D HN 0.814 nan 8.370 nan 0.000 0.528 77 E N -0.592 119.641 120.200 0.054 0.000 2.945 77 E HA 0.317 4.667 4.350 -0.000 0.000 0.196 77 E C -0.383 176.232 176.600 0.024 0.000 0.965 77 E CA -0.752 55.670 56.400 0.037 0.000 1.270 77 E CB 0.677 30.393 29.700 0.027 0.000 1.045 77 E HN 0.021 nan 8.360 nan 0.000 0.474 78 S N -0.468 115.245 115.700 0.021 0.000 2.578 78 S HA 0.526 4.996 4.470 -0.000 0.000 0.285 78 S C -1.677 172.910 174.600 -0.022 0.000 1.126 78 S CA -0.643 57.557 58.200 0.000 0.000 0.878 78 S CB 0.887 64.088 63.200 0.001 0.000 1.091 78 S HN 0.273 nan 8.310 nan 0.000 0.450 79 c N 3.439 122.014 118.600 -0.043 0.000 2.547 79 c HA 0.874 5.444 4.570 -0.000 0.000 0.313 79 c C -0.541 173.511 174.090 -0.064 0.000 1.191 79 c CA -0.514 55.769 56.329 -0.077 0.000 1.474 79 c CB 1.048 43.487 42.510 -0.118 0.000 2.081 79 c HN 0.720 nan 8.230 nan 0.000 0.476 80 V N 2.152 122.026 119.914 -0.067 0.000 2.656 80 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 80 V C 0.196 176.255 176.094 -0.059 0.000 1.051 80 V CA -0.373 61.896 62.300 -0.051 0.000 0.893 80 V CB 2.128 33.930 31.823 -0.036 0.000 0.999 80 V HN 0.959 nan 8.190 nan 0.000 0.426 81 T N 4.069 118.592 114.554 -0.052 0.000 2.822 81 T HA 0.160 4.510 4.350 -0.000 0.000 0.288 81 T C 0.009 174.685 174.700 -0.040 0.000 0.991 81 T CA 0.781 62.852 62.100 -0.048 0.000 1.176 81 T CB -0.104 68.741 68.868 -0.039 0.000 0.951 81 T HN 0.760 nan 8.240 nan 0.000 0.526 82 E N 4.750 124.924 120.200 -0.042 0.000 2.542 82 E HA 0.269 4.619 4.350 -0.000 0.000 0.298 82 E C -2.151 174.432 176.600 -0.029 0.000 0.980 82 E CA -1.927 54.453 56.400 -0.033 0.000 0.792 82 E CB 1.203 30.882 29.700 -0.035 0.000 1.463 82 E HN 0.190 nan 8.360 nan 0.000 0.389 83 P HA -0.097 nan 4.420 nan 0.000 0.223 83 P C 0.986 178.277 177.300 -0.016 0.000 1.151 83 P CA 1.289 64.377 63.100 -0.020 0.000 0.787 83 P CB 0.280 31.970 31.700 -0.016 0.000 0.788 84 E N -0.106 120.086 120.200 -0.014 0.000 2.331 84 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 84 E C 1.300 177.895 176.600 -0.009 0.000 1.008 84 E CA 0.965 57.360 56.400 -0.009 0.000 0.843 84 E CB -1.344 28.352 29.700 -0.007 0.000 0.761 84 E HN 0.329 nan 8.360 nan 0.000 0.507 85 c N 0.000 118.591 118.600 -0.015 0.000 2.653 85 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 85 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 85 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568