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 1jk4_1_A 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 0.000 176.858 176.870 -0.021 0.000 1.165 7 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 7 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 8 R N 1.524 122.007 120.500 -0.029 0.000 2.668 8 R HA 0.644 4.984 4.340 0.001 0.000 0.272 8 R C -1.372 174.893 176.300 -0.060 0.000 1.019 8 R CA -1.084 54.994 56.100 -0.038 0.000 0.894 8 R CB 2.151 32.432 30.300 -0.033 0.000 1.228 8 R HN 0.294 nan 8.270 nan 0.000 0.460 9 Q N 0.830 120.586 119.800 -0.073 0.000 2.318 9 Q HA 0.295 4.636 4.340 0.001 0.000 0.222 9 Q C -0.067 175.864 176.000 -0.116 0.000 1.003 9 Q CA -0.400 55.331 55.803 -0.119 0.000 0.936 9 Q CB 1.539 30.204 28.738 -0.122 0.000 1.204 9 Q HN 0.619 nan 8.270 nan 0.000 0.524 10 c N 0.560 119.062 118.600 -0.163 0.000 2.500 10 c HA 0.337 4.908 4.570 0.001 0.000 0.367 10 c C 0.904 174.935 174.090 -0.098 0.000 1.283 10 c CA -0.826 55.428 56.329 -0.125 0.000 2.456 10 c CB -0.427 41.994 42.510 -0.147 0.000 2.457 10 c HN 0.675 nan 8.230 nan 0.000 0.632 11 L N 2.375 123.559 121.223 -0.066 0.000 2.640 11 L HA 0.007 4.348 4.340 0.001 0.000 0.300 11 L C -1.975 174.871 176.870 -0.041 0.000 1.259 11 L CA -0.385 54.429 54.840 -0.044 0.000 0.879 11 L CB -0.306 41.734 42.059 -0.031 0.000 1.125 11 L HN 0.435 nan 8.230 nan 0.000 0.507 12 P HA 0.214 nan 4.420 nan 0.000 0.274 12 P C -0.927 176.367 177.300 -0.010 0.000 1.246 12 P CA -0.438 62.653 63.100 -0.015 0.000 0.795 12 P CB 0.845 32.538 31.700 -0.011 0.000 1.006 13 c N -2.425 116.175 118.600 -0.001 0.000 3.249 13 c HA 0.879 5.450 4.570 0.001 0.000 0.350 13 c C 0.428 174.499 174.090 -0.031 0.000 1.431 13 c CA 0.064 56.383 56.329 -0.016 0.000 1.209 13 c CB 0.570 43.078 42.510 -0.002 0.000 1.546 13 c HN 1.011 nan 8.230 nan 0.000 0.450 14 G N 0.465 109.199 108.800 -0.109 0.000 2.752 14 G HA2 0.038 3.998 3.960 0.001 0.000 0.234 14 G HA3 0.038 3.998 3.960 0.001 0.000 0.234 14 G C -2.857 171.969 174.900 -0.123 0.000 1.367 14 G CA -0.340 44.636 45.100 -0.207 0.000 0.879 14 G HN 0.962 nan 8.290 nan 0.000 0.563 15 P HA 0.300 nan 4.420 nan 0.000 0.247 15 P C 0.895 178.189 177.300 -0.010 0.000 1.141 15 P CA 2.299 65.374 63.100 -0.041 0.000 0.858 15 P CB -0.198 31.511 31.700 0.015 0.000 0.804 16 G N 3.791 112.580 108.800 -0.018 0.000 2.305 16 G HA2 -0.160 3.800 3.960 0.001 0.000 0.287 16 G HA3 -0.160 3.800 3.960 0.001 0.000 0.287 16 G C 0.924 175.822 174.900 -0.003 0.000 1.036 16 G CA 0.346 45.441 45.100 -0.007 0.000 0.887 16 G HN 0.947 nan 8.290 nan 0.000 0.505 17 G N -1.543 107.250 108.800 -0.012 0.000 2.337 17 G HA2 -0.275 3.685 3.960 0.001 0.000 0.290 17 G HA3 -0.275 3.685 3.960 0.001 0.000 0.290 17 G C 1.309 176.216 174.900 0.012 0.000 1.003 17 G CA 1.463 46.560 45.100 -0.005 0.000 0.825 17 G HN 1.405 nan 8.290 nan 0.000 0.509 18 K N -0.792 119.623 120.400 0.024 0.000 2.103 18 K HA 0.225 4.545 4.320 0.001 0.000 0.204 18 K C 2.044 178.682 176.600 0.064 0.000 1.052 18 K CA 0.961 57.274 56.287 0.042 0.000 0.945 18 K CB -0.382 32.150 32.500 0.053 0.000 0.722 18 K HN 1.034 nan 8.250 nan 0.000 0.443 19 G N 0.154 109.006 108.800 0.086 0.000 2.547 19 G HA2 0.549 4.510 3.960 0.001 0.000 0.291 19 G HA3 0.549 4.510 3.960 0.001 0.000 0.291 19 G C -0.418 174.536 174.900 0.090 0.000 1.211 19 G CA -0.574 44.603 45.100 0.128 0.000 0.950 19 G HN 0.265 nan 8.290 nan 0.000 0.504 20 R N -1.572 118.996 120.500 0.112 0.000 2.808 20 R HA 0.357 4.698 4.340 0.001 0.000 0.272 20 R C -1.139 175.172 176.300 0.019 0.000 0.995 20 R CA -0.681 55.427 56.100 0.014 0.000 0.917 20 R CB 1.987 32.236 30.300 -0.085 0.000 1.217 20 R HN 0.540 nan 8.270 nan 0.000 0.471 21 c N 1.598 120.163 118.600 -0.059 0.000 2.637 21 c HA 0.222 4.793 4.570 0.001 0.000 0.418 21 c C 1.061 175.047 174.090 -0.173 0.000 1.319 21 c CA -0.161 56.153 56.329 -0.025 0.000 1.949 21 c CB -0.831 41.661 42.510 -0.031 0.000 2.639 21 c HN 0.757 nan 8.230 nan 0.000 0.594 22 F N 0.946 120.904 119.950 0.013 0.000 2.727 22 F HA 0.387 4.914 4.527 0.000 0.000 0.302 22 F C 1.445 177.245 175.800 -0.001 0.000 1.107 22 F CA 0.644 58.648 58.000 0.006 0.000 1.277 22 F CB 0.285 39.291 39.000 0.009 0.000 1.079 22 F HN 0.785 nan 8.300 nan 0.000 0.594 23 G N -1.094 107.794 108.800 0.146 0.000 2.608 23 G HA2 0.343 4.304 3.960 0.001 0.000 0.291 23 G HA3 0.343 4.304 3.960 0.001 0.000 0.291 23 G C -2.423 172.498 174.900 0.034 0.000 1.425 23 G CA -0.961 44.184 45.100 0.075 0.000 0.787 23 G HN -0.356 nan 8.290 nan 0.000 0.484 24 P HA -0.026 nan 4.420 nan 0.000 0.217 24 P C 1.168 178.465 177.300 -0.004 0.000 1.148 24 P CA 1.543 64.628 63.100 -0.026 0.000 0.828 24 P CB 0.318 31.994 31.700 -0.039 0.000 0.783 25 S N -1.675 114.038 115.700 0.022 0.000 2.855 25 S HA 0.308 4.779 4.470 0.001 0.000 0.249 25 S C 0.319 174.960 174.600 0.068 0.000 1.033 25 S CA -0.246 57.976 58.200 0.036 0.000 1.038 25 S CB 0.128 63.344 63.200 0.028 0.000 0.960 25 S HN 0.026 nan 8.310 nan 0.000 0.548 26 I N 1.466 122.092 120.570 0.093 0.000 2.447 26 I HA 0.393 4.563 4.170 0.001 0.000 0.287 26 I C -0.825 175.413 176.117 0.202 0.000 1.023 26 I CA -0.628 60.754 61.300 0.137 0.000 1.083 26 I CB 1.729 39.808 38.000 0.133 0.000 1.245 26 I HN 0.171 nan 8.210 nan 0.000 0.434 27 c N 7.127 125.871 118.600 0.239 0.000 2.340 27 c HA 0.762 5.332 4.570 0.001 0.000 0.323 27 c C -0.242 174.071 174.090 0.372 0.000 1.260 27 c CA -0.239 56.267 56.329 0.294 0.000 1.464 27 c CB -0.295 42.349 42.510 0.224 0.000 2.156 27 c HN 0.928 nan 8.230 nan 0.000 0.476 28 c N 3.868 122.690 118.600 0.370 0.000 2.634 28 c HA 0.986 5.556 4.570 0.001 0.000 0.313 28 c C 0.433 174.683 174.090 0.266 0.000 1.198 28 c CA -0.268 56.206 56.329 0.242 0.000 1.605 28 c CB 1.247 43.779 42.510 0.037 0.000 2.196 28 c HN 1.180 nan 8.230 nan 0.000 0.486 29 G N 0.873 109.773 108.800 0.166 0.000 2.667 29 G HA2 0.464 4.425 3.960 0.001 0.000 0.298 29 G HA3 0.464 4.425 3.960 0.001 0.000 0.298 29 G C 0.026 174.975 174.900 0.081 0.000 1.377 29 G CA -0.096 45.094 45.100 0.150 0.000 0.964 29 G HN 0.713 nan 8.290 nan 0.000 0.493 30 D N 0.681 121.128 120.400 0.078 0.000 2.177 30 D HA -0.183 4.457 4.640 0.001 0.000 0.189 30 D C 1.499 177.815 176.300 0.027 0.000 1.002 30 D CA 1.687 55.715 54.000 0.047 0.000 0.845 30 D CB 0.394 41.223 40.800 0.048 0.000 0.960 30 D HN 0.326 nan 8.370 nan 0.000 0.447 31 E N -0.902 119.319 120.200 0.036 0.000 2.465 31 E HA 0.168 4.518 4.350 0.001 0.000 0.195 31 E C 1.571 178.190 176.600 0.032 0.000 1.028 31 E CA -0.099 56.316 56.400 0.025 0.000 0.899 31 E CB 0.541 30.258 29.700 0.028 0.000 1.032 31 E HN 0.443 nan 8.360 nan 0.000 0.468 32 L N -0.921 120.329 121.223 0.045 0.000 2.349 32 L HA 0.267 4.607 4.340 0.001 0.000 0.200 32 L C 1.296 178.111 176.870 -0.091 0.000 1.064 32 L CA 0.685 55.565 54.840 0.065 0.000 0.821 32 L CB 0.000 42.188 42.059 0.214 0.000 1.027 32 L HN 0.258 nan 8.230 nan 0.000 0.476 33 G N -0.861 107.868 108.800 -0.117 0.000 2.416 33 G HA2 -0.190 3.771 3.960 0.001 0.000 0.203 33 G HA3 -0.190 3.771 3.960 0.001 0.000 0.203 33 G C -1.027 173.693 174.900 -0.301 0.000 1.227 33 G CA -0.473 44.494 45.100 -0.222 0.000 1.041 33 G HN 0.145 nan 8.290 nan 0.000 0.546 34 c N -0.349 118.012 118.600 -0.400 0.000 2.408 34 c HA 0.736 5.306 4.570 0.001 0.000 0.321 34 c C -0.580 173.242 174.090 -0.447 0.000 1.245 34 c CA -0.500 55.636 56.329 -0.322 0.000 1.523 34 c CB 0.342 42.736 42.510 -0.194 0.000 2.178 34 c HN 0.509 nan 8.230 nan 0.000 0.488 35 F N 2.558 122.511 119.950 0.006 0.000 2.332 35 F HA 0.442 4.970 4.527 0.001 0.000 0.368 35 F C 0.183 175.989 175.800 0.010 0.000 1.110 35 F CA -0.569 57.437 58.000 0.009 0.000 1.087 35 F CB 1.008 40.018 39.000 0.017 0.000 1.235 35 F HN 0.212 nan 8.300 nan 0.000 0.470 36 V N 3.099 123.084 119.914 0.119 0.000 2.294 36 V HA 0.516 4.636 4.120 0.001 0.000 0.272 36 V C 0.682 176.823 176.094 0.077 0.000 1.027 36 V CA -0.469 61.876 62.300 0.076 0.000 0.823 36 V CB 0.593 32.429 31.823 0.022 0.000 1.030 36 V HN 1.029 nan 8.190 nan 0.000 0.457 37 G N 3.683 112.530 108.800 0.079 0.000 2.147 37 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 37 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 37 G C 0.285 175.222 174.900 0.061 0.000 1.005 37 G CA 0.430 45.564 45.100 0.058 0.000 0.713 37 G HN 1.014 nan 8.290 nan 0.000 0.515 38 T N -3.798 110.810 114.554 0.090 0.000 2.923 38 T HA 0.797 5.148 4.350 0.001 0.000 0.281 38 T C 1.781 176.492 174.700 0.019 0.000 0.995 38 T CA 0.386 62.531 62.100 0.076 0.000 0.985 38 T CB 1.619 70.580 68.868 0.156 0.000 1.114 38 T HN 1.353 nan 8.240 nan 0.000 0.548 39 A N 0.249 123.060 122.820 -0.015 0.000 1.948 39 A HA -0.101 4.219 4.320 0.001 0.000 0.220 39 A C 2.049 179.577 177.584 -0.092 0.000 1.177 39 A CA 1.965 53.974 52.037 -0.046 0.000 0.636 39 A CB -1.237 17.733 19.000 -0.050 0.000 0.815 39 A HN 0.931 nan 8.150 nan 0.000 0.449 40 E N -0.325 119.764 120.200 -0.185 0.000 2.333 40 E HA 0.020 4.371 4.350 0.001 0.000 0.198 40 E C 1.752 178.276 176.600 -0.128 0.000 1.007 40 E CA 1.019 57.250 56.400 -0.282 0.000 0.845 40 E CB -0.249 28.994 29.700 -0.761 0.000 0.766 40 E HN 0.628 nan 8.360 nan 0.000 0.507 41 A N -0.021 122.776 122.820 -0.039 0.000 2.308 41 A HA 0.176 4.497 4.320 0.001 0.000 0.217 41 A C 1.769 179.354 177.584 0.002 0.000 1.216 41 A CA -0.227 51.821 52.037 0.017 0.000 0.864 41 A CB -0.234 18.808 19.000 0.069 0.000 0.902 41 A HN 0.263 nan 8.150 nan 0.000 0.499 42 L N -0.447 120.768 121.223 -0.013 0.000 2.012 42 L HA -0.166 4.174 4.340 0.001 0.000 0.210 42 L C 2.560 179.424 176.870 -0.010 0.000 1.073 42 L CA 1.623 56.458 54.840 -0.009 0.000 0.748 42 L CB -0.217 41.835 42.059 -0.011 0.000 0.891 42 L HN 0.453 nan 8.230 nan 0.000 0.431 43 R N -0.766 119.726 120.500 -0.015 0.000 2.328 43 R HA -0.148 4.192 4.340 0.001 0.000 0.207 43 R C 1.980 178.268 176.300 -0.020 0.000 1.056 43 R CA 1.149 57.242 56.100 -0.011 0.000 1.016 43 R CB -0.402 29.889 30.300 -0.014 0.000 0.872 43 R HN 0.518 nan 8.270 nan 0.000 0.471 44 c N -0.016 118.571 118.600 -0.022 0.000 2.456 44 c HA 0.010 4.581 4.570 0.001 0.000 0.279 44 c C 2.360 176.407 174.090 -0.071 0.000 1.427 44 c CA 0.184 56.495 56.329 -0.031 0.000 1.778 44 c CB -0.522 41.987 42.510 -0.001 0.000 1.842 44 c HN 0.507 nan 8.230 nan 0.000 0.531 45 Q N 1.414 121.163 119.800 -0.085 0.000 2.170 45 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 45 Q C 1.960 177.767 176.000 -0.321 0.000 0.976 45 Q CA 1.458 57.158 55.803 -0.170 0.000 0.858 45 Q CB -0.253 28.414 28.738 -0.119 0.000 0.907 45 Q HN 0.630 nan 8.270 nan 0.000 0.433 46 E N -0.142 119.953 120.200 -0.174 0.000 2.267 46 E HA -0.207 4.143 4.350 0.001 0.000 0.197 46 E C 1.648 178.165 176.600 -0.138 0.000 0.998 46 E CA 0.773 57.108 56.400 -0.108 0.000 0.830 46 E CB 0.028 29.749 29.700 0.036 0.000 0.751 46 E HN 0.365 nan 8.360 nan 0.000 0.491 47 E N 0.803 120.917 120.200 -0.143 0.000 2.153 47 E HA -0.145 4.206 4.350 0.001 0.000 0.194 47 E C 1.476 177.994 176.600 -0.137 0.000 0.988 47 E CA 0.711 57.050 56.400 -0.103 0.000 0.811 47 E CB -0.277 29.372 29.700 -0.085 0.000 0.746 47 E HN 0.394 nan 8.360 nan 0.000 0.466 48 N N -0.496 118.038 118.700 -0.276 0.000 2.348 48 N HA -0.161 4.579 4.740 0.001 0.000 0.185 48 N C 1.421 176.832 175.510 -0.165 0.000 1.019 48 N CA 0.789 53.675 53.050 -0.274 0.000 0.880 48 N CB -0.115 38.129 38.487 -0.407 0.000 0.965 48 N HN 0.317 nan 8.380 nan 0.000 0.437 49 Y N 0.593 120.892 120.300 -0.003 0.000 2.503 49 Y HA 0.181 4.731 4.550 0.000 0.000 0.278 49 Y C 0.514 176.411 175.900 -0.005 0.000 1.111 49 Y CA -0.546 57.552 58.100 -0.003 0.000 1.270 49 Y CB 0.311 38.769 38.460 -0.003 0.000 1.063 49 Y HN -0.090 nan 8.280 nan 0.000 0.548 50 L N 2.049 123.337 121.223 0.109 0.000 2.331 50 L HA 0.135 4.476 4.340 0.001 0.000 0.278 50 L C -1.664 175.229 176.870 0.038 0.000 1.106 50 L CA -1.687 53.189 54.840 0.061 0.000 0.824 50 L CB 0.450 42.527 42.059 0.030 0.000 1.142 50 L HN -0.050 nan 8.230 nan 0.000 0.443 51 P HA -0.090 nan 4.420 nan 0.000 0.215 51 P C 0.331 177.637 177.300 0.011 0.000 1.157 51 P CA 0.658 63.772 63.100 0.023 0.000 0.863 51 P CB 0.136 31.848 31.700 0.020 0.000 0.787 52 S N 1.508 117.212 115.700 0.007 0.000 2.537 52 S HA 0.185 4.656 4.470 0.001 0.000 0.286 52 S C -2.048 172.547 174.600 -0.007 0.000 1.299 52 S CA -1.164 57.035 58.200 -0.001 0.000 1.067 52 S CB -0.572 62.627 63.200 -0.003 0.000 0.864 52 S HN 0.090 nan 8.310 nan 0.000 0.494 53 P HA 0.324 nan 4.420 nan 0.000 0.276 53 P C -0.211 177.075 177.300 -0.023 0.000 1.230 53 P CA -0.544 62.547 63.100 -0.014 0.000 0.776 53 P CB 0.385 32.079 31.700 -0.009 0.000 0.888 54 c N 1.517 120.096 118.600 -0.034 0.000 2.889 54 c HA 0.823 5.393 4.570 0.001 0.000 0.307 54 c C -0.834 173.219 174.090 -0.062 0.000 1.251 54 c CA -0.652 55.646 56.329 -0.051 0.000 1.593 54 c CB 1.573 44.044 42.510 -0.066 0.000 2.104 54 c HN 0.726 nan 8.230 nan 0.000 0.476 55 Q N 1.741 121.492 119.800 -0.083 0.000 2.281 55 Q HA 0.536 4.877 4.340 0.001 0.000 0.263 55 Q C -1.071 174.830 176.000 -0.164 0.000 0.989 55 Q CA 0.065 55.811 55.803 -0.094 0.000 0.852 55 Q CB 2.238 30.954 28.738 -0.035 0.000 1.337 55 Q HN 0.955 nan 8.270 nan 0.000 0.418 56 S N 1.029 116.527 115.700 -0.336 0.000 2.713 56 S HA 0.939 5.410 4.470 0.001 0.000 0.283 56 S C 0.001 174.448 174.600 -0.255 0.000 1.161 56 S CA 0.338 58.209 58.200 -0.548 0.000 0.999 56 S CB 1.367 63.779 63.200 -1.313 0.000 1.039 56 S HN 1.073 nan 8.310 nan 0.000 0.548 57 G N 0.310 109.075 108.800 -0.059 0.000 2.725 57 G HA2 -0.157 3.803 3.960 0.001 0.000 0.220 57 G HA3 -0.157 3.803 3.960 0.001 0.000 0.220 57 G C -0.112 174.859 174.900 0.119 0.000 1.357 57 G CA 0.586 45.849 45.100 0.272 0.000 0.866 57 G HN 0.672 nan 8.290 nan 0.000 0.548 58 Q N -1.255 118.614 119.800 0.116 0.000 2.452 58 Q HA 0.171 4.511 4.340 0.001 0.000 0.190 58 Q C 0.893 176.926 176.000 0.056 0.000 0.710 58 Q CA 0.383 56.224 55.803 0.064 0.000 0.917 58 Q CB 0.328 29.095 28.738 0.049 0.000 1.282 58 Q HN 0.602 nan 8.270 nan 0.000 0.447 59 K N 3.657 124.090 120.400 0.055 0.000 2.316 59 K HA 0.274 4.595 4.320 0.001 0.000 0.289 59 K C -2.401 174.223 176.600 0.039 0.000 1.070 59 K CA -1.996 54.313 56.287 0.037 0.000 0.928 59 K CB 1.040 33.555 32.500 0.025 0.000 1.039 59 K HN 0.101 nan 8.250 nan 0.000 0.480 60 P HA 0.081 nan 4.420 nan 0.000 0.274 60 P C -0.670 176.639 177.300 0.015 0.000 1.231 60 P CA -0.515 62.603 63.100 0.030 0.000 0.790 60 P CB 0.559 32.274 31.700 0.025 0.000 0.951 61 c N -1.669 116.937 118.600 0.009 0.000 3.307 61 c HA 0.817 5.388 4.570 0.001 0.000 0.333 61 c C 0.806 174.893 174.090 -0.005 0.000 1.291 61 c CA 0.107 56.435 56.329 -0.003 0.000 1.273 61 c CB 0.896 43.397 42.510 -0.015 0.000 1.580 61 c HN 0.953 nan 8.230 nan 0.000 0.481 62 G N 1.576 110.371 108.800 -0.009 0.000 2.574 62 G HA2 -0.098 3.863 3.960 0.001 0.000 0.295 62 G HA3 -0.098 3.863 3.960 0.001 0.000 0.295 62 G C 0.020 174.918 174.900 -0.002 0.000 1.300 62 G CA 0.146 45.241 45.100 -0.009 0.000 0.944 62 G HN 2.037 nan 8.290 nan 0.000 0.551 63 S N 1.454 117.153 115.700 -0.003 0.000 3.065 63 S HA 0.444 4.915 4.470 0.001 0.000 0.311 63 S C 1.383 175.988 174.600 0.009 0.000 1.204 63 S CA 1.312 59.513 58.200 0.002 0.000 1.040 63 S CB 0.040 63.240 63.200 0.001 0.000 1.436 63 S HN 2.404 nan 8.310 nan 0.000 0.532 64 G N 2.789 111.597 108.800 0.013 0.000 2.283 64 G HA2 -0.198 3.762 3.960 0.001 0.000 0.280 64 G HA3 -0.198 3.762 3.960 0.001 0.000 0.280 64 G C 0.368 175.289 174.900 0.034 0.000 1.029 64 G CA -0.006 45.107 45.100 0.022 0.000 0.840 64 G HN 0.952 nan 8.290 nan 0.000 0.505 65 G N -1.429 107.387 108.800 0.027 0.000 2.511 65 G HA2 0.736 4.696 3.960 0.001 0.000 0.316 65 G HA3 0.736 4.696 3.960 0.001 0.000 0.316 65 G C -0.249 174.683 174.900 0.053 0.000 1.210 65 G CA -0.843 44.278 45.100 0.035 0.000 0.969 65 G HN 0.311 nan 8.290 nan 0.000 0.492 66 R N -1.227 119.318 120.500 0.076 0.000 2.750 66 R HA 0.329 4.669 4.340 0.001 0.000 0.281 66 R C -1.056 175.249 176.300 0.008 0.000 0.972 66 R CA -0.674 55.497 56.100 0.118 0.000 0.912 66 R CB 1.453 31.942 30.300 0.316 0.000 1.187 66 R HN 0.502 nan 8.270 nan 0.000 0.464 67 c N 2.496 121.104 118.600 0.014 0.000 2.667 67 c HA 0.168 4.738 4.570 0.001 0.000 0.392 67 c C 1.881 175.914 174.090 -0.095 0.000 1.332 67 c CA 0.007 56.303 56.329 -0.054 0.000 1.594 67 c CB -0.940 41.561 42.510 -0.014 0.000 2.345 67 c HN 0.818 nan 8.230 nan 0.000 0.594 68 A N 3.162 125.770 122.820 -0.354 0.000 1.935 68 A HA 0.524 4.844 4.320 0.001 0.000 0.214 68 A C 1.152 178.624 177.584 -0.188 0.000 1.178 68 A CA 1.374 53.050 52.037 -0.601 0.000 0.640 68 A CB 0.011 18.324 19.000 -1.145 0.000 0.825 68 A HN 1.068 nan 8.150 nan 0.000 0.447 69 A N -2.165 120.566 122.820 -0.149 0.000 2.524 69 A HA 0.684 5.004 4.320 0.001 0.000 0.303 69 A C -0.156 177.387 177.584 -0.068 0.000 1.195 69 A CA -0.118 51.873 52.037 -0.077 0.000 0.651 69 A CB -0.411 18.531 19.000 -0.097 0.000 1.323 69 A HN 1.446 nan 8.150 nan 0.000 0.479 70 A N -0.370 122.419 122.820 -0.053 0.000 2.515 70 A HA 0.482 4.802 4.320 0.001 0.000 0.263 70 A C 1.539 179.090 177.584 -0.056 0.000 1.096 70 A CA 1.113 53.123 52.037 -0.044 0.000 0.769 70 A CB -1.424 17.555 19.000 -0.035 0.000 1.040 70 A HN 2.783 nan 8.150 nan 0.000 0.505 71 G N 1.818 110.588 108.800 -0.051 0.000 2.187 71 G HA2 -0.243 3.717 3.960 0.001 0.000 0.261 71 G HA3 -0.243 3.717 3.960 0.001 0.000 0.261 71 G C -0.014 174.844 174.900 -0.071 0.000 1.000 71 G CA 0.781 45.849 45.100 -0.053 0.000 0.718 71 G HN 0.900 nan 8.290 nan 0.000 0.519 72 I N -0.326 120.188 120.570 -0.093 0.000 2.466 72 I HA 0.451 4.622 4.170 0.001 0.000 0.289 72 I C 0.103 176.126 176.117 -0.157 0.000 1.026 72 I CA -0.998 60.228 61.300 -0.125 0.000 1.078 72 I CB 2.076 39.984 38.000 -0.153 0.000 1.249 72 I HN 0.153 nan 8.210 nan 0.000 0.429 73 c N 6.627 125.142 118.600 -0.142 0.000 2.322 73 c HA 0.806 5.377 4.570 0.001 0.000 0.324 73 c C -0.224 173.761 174.090 -0.176 0.000 1.284 73 c CA -0.218 56.022 56.329 -0.147 0.000 1.606 73 c CB -0.471 41.989 42.510 -0.083 0.000 2.251 73 c HN 0.933 nan 8.230 nan 0.000 0.502 74 c N 6.045 124.499 118.600 -0.245 0.000 2.797 74 c HA 0.716 5.286 4.570 0.001 0.000 0.306 74 c C -0.195 173.858 174.090 -0.061 0.000 1.207 74 c CA -0.635 55.571 56.329 -0.204 0.000 1.507 74 c CB 1.591 43.883 42.510 -0.364 0.000 2.028 74 c HN 1.011 nan 8.230 nan 0.000 0.475 75 N N 0.143 118.850 118.700 0.012 0.000 2.989 75 N HA 0.353 5.093 4.740 0.001 0.000 0.338 75 N C 0.180 175.754 175.510 0.107 0.000 1.369 75 N CA -0.543 52.555 53.050 0.080 0.000 0.794 75 N CB -0.080 38.434 38.487 0.044 0.000 1.359 75 N HN 0.667 nan 8.380 nan 0.000 0.609 76 D N -2.074 118.379 120.400 0.088 0.000 2.392 76 D HA -0.117 4.524 4.640 0.001 0.000 0.228 76 D C 0.308 176.639 176.300 0.052 0.000 1.003 76 D CA 0.870 54.916 54.000 0.077 0.000 0.917 76 D CB -0.286 40.541 40.800 0.046 0.000 0.890 76 D HN 0.876 nan 8.370 nan 0.000 0.532 77 E N -1.218 119.005 120.200 0.039 0.000 2.712 77 E HA 0.139 4.489 4.350 0.001 0.000 0.221 77 E C -0.276 176.332 176.600 0.013 0.000 0.943 77 E CA -0.417 55.997 56.400 0.023 0.000 1.259 77 E CB 0.373 30.082 29.700 0.015 0.000 1.167 77 E HN 0.153 nan 8.360 nan 0.000 0.569 78 S N -0.499 115.205 115.700 0.006 0.000 2.588 78 S HA 0.690 5.160 4.470 0.001 0.000 0.269 78 S C -0.906 173.672 174.600 -0.037 0.000 1.157 78 S CA -0.836 57.357 58.200 -0.012 0.000 0.824 78 S CB 1.789 64.982 63.200 -0.012 0.000 1.126 78 S HN 0.196 nan 8.310 nan 0.000 0.464 79 c N 1.444 120.013 118.600 -0.052 0.000 2.698 79 c HA 0.940 5.510 4.570 0.001 0.000 0.309 79 c C -0.482 173.565 174.090 -0.070 0.000 1.186 79 c CA -0.321 55.957 56.329 -0.085 0.000 1.474 79 c CB 1.086 43.532 42.510 -0.106 0.000 2.020 79 c HN 0.863 nan 8.230 nan 0.000 0.474 80 V N 1.249 121.117 119.914 -0.077 0.000 3.114 80 V HA 0.534 4.655 4.120 0.001 0.000 0.308 80 V C -0.194 175.860 176.094 -0.067 0.000 1.168 80 V CA -0.574 61.690 62.300 -0.061 0.000 1.015 80 V CB 2.282 34.078 31.823 -0.046 0.000 1.050 80 V HN 0.844 nan 8.190 nan 0.000 0.433 81 T N 2.813 117.334 114.554 -0.055 0.000 2.737 81 T HA 0.399 4.750 4.350 0.001 0.000 0.296 81 T C -0.319 174.354 174.700 -0.045 0.000 0.922 81 T CA 0.189 62.257 62.100 -0.053 0.000 1.079 81 T CB 0.315 69.156 68.868 -0.044 0.000 0.892 81 T HN 0.709 nan 8.240 nan 0.000 0.514 82 E N 5.197 125.368 120.200 -0.047 0.000 2.279 82 E HA 0.317 4.668 4.350 0.001 0.000 0.252 82 E C -1.843 174.736 176.600 -0.034 0.000 0.894 82 E CA -2.463 53.914 56.400 -0.037 0.000 0.785 82 E CB 1.343 31.020 29.700 -0.038 0.000 1.237 82 E HN 0.147 nan 8.360 nan 0.000 0.418 83 P HA -0.208 nan 4.420 nan 0.000 0.219 83 P C 0.144 177.431 177.300 -0.021 0.000 1.144 83 P CA 1.152 64.238 63.100 -0.024 0.000 0.806 83 P CB 0.416 32.105 31.700 -0.019 0.000 0.771 84 E N -1.424 118.764 120.200 -0.020 0.000 2.511 84 E HA 0.009 4.359 4.350 0.001 0.000 0.196 84 E C 0.635 177.225 176.600 -0.017 0.000 1.066 84 E CA -0.137 56.253 56.400 -0.016 0.000 0.871 84 E CB -0.132 29.560 29.700 -0.013 0.000 0.863 84 E HN 0.306 nan 8.360 nan 0.000 0.520 85 c N 0.000 118.585 118.600 -0.025 0.000 2.653 85 c HA 0.000 4.570 4.570 0.001 0.000 0.325 85 c CA 0.000 56.313 56.329 -0.027 0.000 1.963 85 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568