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_C 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 0.000 176.845 176.870 -0.041 0.000 1.165 7 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 7 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 8 R N 2.828 123.305 120.500 -0.038 0.000 2.698 8 R HA 0.284 4.625 4.340 0.000 0.000 0.266 8 R C -0.375 175.886 176.300 -0.065 0.000 1.026 8 R CA -0.363 55.712 56.100 -0.043 0.000 1.102 8 R CB 0.404 30.684 30.300 -0.033 0.000 0.978 8 R HN 0.474 nan 8.270 nan 0.000 0.436 9 Q N 1.566 121.323 119.800 -0.073 0.000 2.395 9 Q HA 0.046 4.386 4.340 0.000 0.000 0.271 9 Q C 0.037 175.978 176.000 -0.099 0.000 1.026 9 Q CA -0.082 55.656 55.803 -0.109 0.000 0.900 9 Q CB 0.794 29.475 28.738 -0.094 0.000 1.266 9 Q HN 0.629 nan 8.270 nan 0.000 0.430 10 c N 1.182 119.701 118.600 -0.136 0.000 2.563 10 c HA 0.176 4.746 4.570 0.000 0.000 0.358 10 c C 0.815 174.869 174.090 -0.059 0.000 1.336 10 c CA -0.884 55.386 56.329 -0.097 0.000 2.454 10 c CB -0.281 42.159 42.510 -0.118 0.000 2.448 10 c HN 0.664 nan 8.230 nan 0.000 0.670 11 L N 3.814 125.015 121.223 -0.036 0.000 2.613 11 L HA 0.044 4.384 4.340 0.000 0.000 0.304 11 L C -1.602 175.269 176.870 0.002 0.000 1.266 11 L CA -0.066 54.766 54.840 -0.014 0.000 0.868 11 L CB -0.454 41.598 42.059 -0.011 0.000 1.111 11 L HN 0.524 nan 8.230 nan 0.000 0.515 12 P HA 0.269 nan 4.420 nan 0.000 0.277 12 P C -1.073 176.246 177.300 0.032 0.000 1.240 12 P CA -0.530 62.586 63.100 0.027 0.000 0.798 12 P CB 0.998 32.712 31.700 0.022 0.000 0.979 13 c N -1.101 117.529 118.600 0.051 0.000 3.318 13 c HA 0.957 5.527 4.570 0.000 0.000 0.322 13 c C 0.463 174.581 174.090 0.047 0.000 1.398 13 c CA 0.256 56.611 56.329 0.043 0.000 1.339 13 c CB 0.925 43.473 42.510 0.063 0.000 1.668 13 c HN 0.987 nan 8.230 nan 0.000 0.462 14 G N 1.217 110.011 108.800 -0.009 0.000 2.681 14 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 14 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 14 G C -3.174 171.707 174.900 -0.033 0.000 1.353 14 G CA -0.496 44.572 45.100 -0.054 0.000 0.872 14 G HN 0.861 nan 8.290 nan 0.000 0.557 15 P HA 0.420 nan 4.420 nan 0.000 0.269 15 P C 0.692 178.003 177.300 0.018 0.000 1.252 15 P CA 1.805 64.901 63.100 -0.007 0.000 0.780 15 P CB 0.553 32.266 31.700 0.023 0.000 0.829 16 G N 3.668 112.472 108.800 0.006 0.000 2.338 16 G HA2 -0.112 3.848 3.960 0.000 0.000 0.296 16 G HA3 -0.112 3.848 3.960 0.000 0.000 0.296 16 G C 0.981 175.893 174.900 0.020 0.000 1.040 16 G CA 0.415 45.522 45.100 0.013 0.000 1.004 16 G HN 0.969 nan 8.290 nan 0.000 0.509 17 G N -0.008 108.804 108.800 0.020 0.000 2.219 17 G HA2 -0.363 3.597 3.960 0.000 0.000 0.271 17 G HA3 -0.363 3.597 3.960 0.000 0.000 0.271 17 G C 1.114 176.038 174.900 0.040 0.000 0.991 17 G CA 1.591 46.706 45.100 0.026 0.000 0.685 17 G HN 1.887 nan 8.290 nan 0.000 0.531 18 K N 0.026 120.455 120.400 0.050 0.000 2.520 18 K HA 0.456 4.776 4.320 0.000 0.000 0.205 18 K C 0.890 177.542 176.600 0.086 0.000 1.035 18 K CA 0.192 56.515 56.287 0.060 0.000 1.188 18 K CB 0.522 33.055 32.500 0.055 0.000 0.894 18 K HN 0.474 nan 8.250 nan 0.000 0.497 19 G N 0.691 109.550 108.800 0.099 0.000 2.481 19 G HA2 0.461 4.421 3.960 0.000 0.000 0.315 19 G HA3 0.461 4.421 3.960 0.000 0.000 0.315 19 G C -1.080 173.897 174.900 0.130 0.000 1.231 19 G CA -0.835 44.347 45.100 0.137 0.000 0.968 19 G HN 0.005 nan 8.290 nan 0.000 0.482 20 R N -0.179 120.432 120.500 0.184 0.000 2.532 20 R HA 0.380 4.720 4.340 0.000 0.000 0.295 20 R C -0.611 175.825 176.300 0.227 0.000 0.968 20 R CA -0.633 55.556 56.100 0.148 0.000 0.916 20 R CB 1.448 31.795 30.300 0.078 0.000 1.124 20 R HN 0.501 nan 8.270 nan 0.000 0.463 21 c N 3.168 121.836 118.600 0.114 0.000 2.627 21 c HA 0.182 4.752 4.570 0.000 0.000 0.404 21 c C 1.481 175.636 174.090 0.108 0.000 1.340 21 c CA -0.235 56.174 56.329 0.133 0.000 1.758 21 c CB -1.203 41.335 42.510 0.046 0.000 2.501 21 c HN 0.682 nan 8.230 nan 0.000 0.588 22 F N 1.621 121.578 119.950 0.011 0.000 2.714 22 F HA 0.350 4.877 4.527 0.000 0.000 0.294 22 F C 1.541 177.340 175.800 -0.002 0.000 1.120 22 F CA 0.801 58.803 58.000 0.003 0.000 1.398 22 F CB 0.019 39.021 39.000 0.004 0.000 1.120 22 F HN 0.764 nan 8.300 nan 0.000 0.589 23 G N -1.342 107.556 108.800 0.162 0.000 2.559 23 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 23 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 23 G C -2.461 172.469 174.900 0.050 0.000 1.424 23 G CA -0.785 44.365 45.100 0.084 0.000 0.786 23 G HN -0.355 nan 8.290 nan 0.000 0.485 24 P HA -0.002 nan 4.420 nan 0.000 0.220 24 P C 1.464 178.769 177.300 0.009 0.000 1.148 24 P CA 1.943 65.039 63.100 -0.007 0.000 0.803 24 P CB 0.305 31.992 31.700 -0.021 0.000 0.782 25 S N -2.745 112.972 115.700 0.029 0.000 2.650 25 S HA 0.286 4.756 4.470 0.000 0.000 0.240 25 S C 0.303 174.941 174.600 0.065 0.000 1.007 25 S CA -0.421 57.803 58.200 0.039 0.000 0.984 25 S CB -0.500 62.718 63.200 0.030 0.000 0.910 25 S HN -0.053 nan 8.310 nan 0.000 0.509 26 I N 1.496 122.116 120.570 0.084 0.000 2.433 26 I HA 0.474 4.644 4.170 0.000 0.000 0.292 26 I C -0.753 175.459 176.117 0.160 0.000 1.001 26 I CA -0.865 60.498 61.300 0.105 0.000 1.119 26 I CB 1.914 39.964 38.000 0.084 0.000 1.289 26 I HN 0.234 nan 8.210 nan 0.000 0.438 27 c N 7.084 125.791 118.600 0.177 0.000 2.455 27 c HA 0.664 5.234 4.570 0.000 0.000 0.321 27 c C -0.343 173.872 174.090 0.209 0.000 1.102 27 c CA -0.406 56.066 56.329 0.238 0.000 1.413 27 c CB -0.812 41.858 42.510 0.266 0.000 1.952 27 c HN 0.910 nan 8.230 nan 0.000 0.428 28 c N 3.602 122.284 118.600 0.137 0.000 2.493 28 c HA 0.956 5.526 4.570 0.000 0.000 0.326 28 c C 0.651 174.793 174.090 0.088 0.000 1.200 28 c CA -0.167 56.138 56.329 -0.039 0.000 1.739 28 c CB 1.127 43.394 42.510 -0.405 0.000 2.300 28 c HN 1.103 nan 8.230 nan 0.000 0.500 29 G N 1.366 110.184 108.800 0.030 0.000 2.643 29 G HA2 0.447 4.407 3.960 0.000 0.000 0.305 29 G HA3 0.447 4.407 3.960 0.000 0.000 0.305 29 G C -0.298 174.605 174.900 0.006 0.000 1.387 29 G CA -0.313 44.824 45.100 0.063 0.000 0.982 29 G HN 0.779 nan 8.290 nan 0.000 0.501 30 D N 0.695 121.108 120.400 0.022 0.000 2.239 30 D HA -0.151 4.489 4.640 0.000 0.000 0.202 30 D C 2.023 178.323 176.300 0.000 0.000 0.993 30 D CA 1.284 55.286 54.000 0.003 0.000 0.874 30 D CB 0.615 41.429 40.800 0.023 0.000 0.922 30 D HN 0.445 nan 8.370 nan 0.000 0.464 31 E N -0.055 120.156 120.200 0.019 0.000 2.001 31 E HA -0.100 4.250 4.350 0.000 0.000 0.193 31 E C 2.014 178.621 176.600 0.012 0.000 0.994 31 E CA 0.790 57.204 56.400 0.022 0.000 0.815 31 E CB -0.100 29.627 29.700 0.044 0.000 0.770 31 E HN 0.282 nan 8.360 nan 0.000 0.453 32 L N -0.739 120.498 121.223 0.022 0.000 2.375 32 L HA 0.199 4.540 4.340 0.000 0.000 0.215 32 L C 1.520 178.300 176.870 -0.149 0.000 1.108 32 L CA 1.096 55.942 54.840 0.010 0.000 0.830 32 L CB -1.516 40.647 42.059 0.174 0.000 0.959 32 L HN 0.232 nan 8.230 nan 0.000 0.457 33 G N -0.810 107.885 108.800 -0.175 0.000 2.508 33 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 33 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 33 G C -0.668 173.992 174.900 -0.401 0.000 1.287 33 G CA -0.379 44.558 45.100 -0.273 0.000 0.916 33 G HN 0.216 nan 8.290 nan 0.000 0.574 34 c N -0.377 117.923 118.600 -0.500 0.000 2.455 34 c HA 0.753 5.323 4.570 0.000 0.000 0.320 34 c C -0.555 173.146 174.090 -0.649 0.000 1.226 34 c CA -0.586 55.459 56.329 -0.474 0.000 1.569 34 c CB 0.456 42.786 42.510 -0.299 0.000 2.200 34 c HN 0.530 nan 8.230 nan 0.000 0.491 35 F N 2.119 122.047 119.950 -0.037 0.000 2.411 35 F HA 0.510 5.037 4.527 0.000 0.000 0.352 35 F C 0.138 175.927 175.800 -0.019 0.000 1.123 35 F CA -0.735 57.252 58.000 -0.022 0.000 1.044 35 F CB 1.038 40.033 39.000 -0.009 0.000 1.135 35 F HN 0.195 nan 8.300 nan 0.000 0.461 36 V N 2.919 122.899 119.914 0.110 0.000 2.293 36 V HA 0.540 4.660 4.120 0.000 0.000 0.275 36 V C 0.627 176.764 176.094 0.072 0.000 1.021 36 V CA -0.535 61.804 62.300 0.065 0.000 0.815 36 V CB 0.576 32.408 31.823 0.015 0.000 1.025 36 V HN 1.066 nan 8.190 nan 0.000 0.448 37 G N 3.592 112.435 108.800 0.073 0.000 2.147 37 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 37 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 37 G C 0.310 175.243 174.900 0.054 0.000 1.005 37 G CA 0.474 45.605 45.100 0.052 0.000 0.713 37 G HN 1.038 nan 8.290 nan 0.000 0.515 38 T N -3.713 110.889 114.554 0.081 0.000 2.884 38 T HA 0.783 5.133 4.350 0.000 0.000 0.277 38 T C 1.782 176.471 174.700 -0.018 0.000 0.976 38 T CA 0.419 62.547 62.100 0.047 0.000 0.956 38 T CB 1.608 70.534 68.868 0.096 0.000 1.113 38 T HN 1.341 nan 8.240 nan 0.000 0.554 39 A N 0.123 122.906 122.820 -0.061 0.000 1.972 39 A HA -0.035 4.285 4.320 0.000 0.000 0.219 39 A C 2.120 179.625 177.584 -0.132 0.000 1.169 39 A CA 1.748 53.737 52.037 -0.081 0.000 0.635 39 A CB -1.161 17.790 19.000 -0.082 0.000 0.810 39 A HN 0.918 nan 8.150 nan 0.000 0.446 40 E N -0.037 120.007 120.200 -0.261 0.000 2.110 40 E HA -0.036 4.314 4.350 0.000 0.000 0.193 40 E C 1.824 178.334 176.600 -0.149 0.000 0.988 40 E CA 1.299 57.478 56.400 -0.368 0.000 0.804 40 E CB -0.317 28.762 29.700 -1.034 0.000 0.745 40 E HN 0.581 nan 8.360 nan 0.000 0.458 41 A N 0.098 122.889 122.820 -0.049 0.000 2.337 41 A HA 0.137 4.457 4.320 0.000 0.000 0.227 41 A C 1.603 179.195 177.584 0.013 0.000 1.259 41 A CA -0.067 51.991 52.037 0.036 0.000 0.870 41 A CB -0.242 18.818 19.000 0.100 0.000 0.927 41 A HN 0.165 nan 8.150 nan 0.000 0.497 42 L N -1.054 120.161 121.223 -0.013 0.000 2.156 42 L HA -0.064 4.276 4.340 0.000 0.000 0.208 42 L C 2.634 179.499 176.870 -0.008 0.000 1.095 42 L CA 1.150 55.985 54.840 -0.009 0.000 0.770 42 L CB -0.358 41.693 42.059 -0.013 0.000 0.914 42 L HN 0.559 nan 8.230 nan 0.000 0.439 43 R N -0.399 120.096 120.500 -0.009 0.000 2.159 43 R HA -0.191 4.149 4.340 0.000 0.000 0.237 43 R C 2.268 178.557 176.300 -0.018 0.000 1.131 43 R CA 1.577 57.673 56.100 -0.006 0.000 0.982 43 R CB -0.284 30.014 30.300 -0.002 0.000 0.868 43 R HN 0.408 nan 8.270 nan 0.000 0.453 44 c N 1.028 119.622 118.600 -0.010 0.000 2.419 44 c HA -0.020 4.550 4.570 0.000 0.000 0.283 44 c C 2.415 176.466 174.090 -0.064 0.000 1.373 44 c CA 0.103 56.422 56.329 -0.018 0.000 1.781 44 c CB -0.657 41.866 42.510 0.021 0.000 1.886 44 c HN 0.539 nan 8.230 nan 0.000 0.520 45 Q N 1.144 120.899 119.800 -0.075 0.000 2.077 45 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 45 Q C 1.918 177.734 176.000 -0.306 0.000 0.989 45 Q CA 1.400 57.117 55.803 -0.144 0.000 0.853 45 Q CB -0.519 28.164 28.738 -0.093 0.000 0.907 45 Q HN 0.700 nan 8.270 nan 0.000 0.418 46 E N 0.707 120.765 120.200 -0.237 0.000 2.401 46 E HA -0.181 4.169 4.350 0.000 0.000 0.199 46 E C 1.633 178.057 176.600 -0.295 0.000 1.023 46 E CA 0.632 56.855 56.400 -0.295 0.000 0.859 46 E CB -0.016 29.668 29.700 -0.027 0.000 0.780 46 E HN 0.403 nan 8.360 nan 0.000 0.523 47 E N 1.195 121.268 120.200 -0.211 0.000 2.418 47 E HA -0.091 4.259 4.350 0.000 0.000 0.197 47 E C 1.336 177.831 176.600 -0.174 0.000 1.026 47 E CA 0.486 56.801 56.400 -0.140 0.000 0.862 47 E CB -0.008 29.637 29.700 -0.090 0.000 0.799 47 E HN 0.124 nan 8.360 nan 0.000 0.518 48 N N -0.242 118.258 118.700 -0.334 0.000 2.459 48 N HA -0.126 4.614 4.740 0.000 0.000 0.181 48 N C 0.176 175.599 175.510 -0.144 0.000 1.046 48 N CA 0.694 53.576 53.050 -0.280 0.000 0.904 48 N CB 0.013 38.286 38.487 -0.356 0.000 0.964 48 N HN 0.325 nan 8.380 nan 0.000 0.444 49 Y N 0.383 120.683 120.300 0.001 0.000 2.468 49 Y HA 0.376 4.926 4.550 0.000 0.000 0.268 49 Y C 0.457 176.356 175.900 -0.002 0.000 1.177 49 Y CA -0.402 57.698 58.100 -0.000 0.000 1.265 49 Y CB -0.087 38.373 38.460 -0.000 0.000 1.103 49 Y HN -0.136 nan 8.280 nan 0.000 0.522 50 L N 1.262 122.538 121.223 0.088 0.000 2.356 50 L HA 0.358 4.698 4.340 0.000 0.000 0.277 50 L C -1.633 175.255 176.870 0.030 0.000 0.996 50 L CA -1.758 53.114 54.840 0.054 0.000 0.822 50 L CB 2.246 44.321 42.059 0.026 0.000 1.256 50 L HN -0.181 nan 8.230 nan 0.000 0.413 51 P HA -0.022 nan 4.420 nan 0.000 0.233 51 P C -0.121 177.184 177.300 0.008 0.000 1.167 51 P CA 0.482 63.594 63.100 0.020 0.000 0.770 51 P CB 0.234 31.946 31.700 0.020 0.000 0.837 52 S N 1.552 117.254 115.700 0.003 0.000 2.499 52 S HA 0.420 4.890 4.470 0.000 0.000 0.279 52 S C -2.293 172.300 174.600 -0.012 0.000 1.219 52 S CA -1.565 56.632 58.200 -0.005 0.000 1.062 52 S CB 0.161 63.357 63.200 -0.007 0.000 0.978 52 S HN 0.052 nan 8.310 nan 0.000 0.489 53 P HA 0.273 nan 4.420 nan 0.000 0.271 53 P C -0.238 177.043 177.300 -0.032 0.000 1.218 53 P CA -0.386 62.701 63.100 -0.021 0.000 0.780 53 P CB 0.256 31.945 31.700 -0.018 0.000 0.901 54 c N 0.739 119.312 118.600 -0.044 0.000 3.154 54 c HA 0.823 5.393 4.570 0.000 0.000 0.312 54 c C -0.930 173.111 174.090 -0.082 0.000 1.349 54 c CA -0.591 55.700 56.329 -0.063 0.000 1.518 54 c CB 1.234 43.701 42.510 -0.071 0.000 1.934 54 c HN 0.628 nan 8.230 nan 0.000 0.462 55 Q N 1.247 120.979 119.800 -0.114 0.000 2.444 55 Q HA 0.484 4.825 4.340 0.000 0.000 0.239 55 Q C -0.864 174.997 176.000 -0.232 0.000 0.853 55 Q CA 0.231 55.943 55.803 -0.152 0.000 0.856 55 Q CB 1.914 30.595 28.738 -0.095 0.000 1.413 55 Q HN 0.980 nan 8.270 nan 0.000 0.437 56 S N 1.132 116.574 115.700 -0.431 0.000 2.632 56 S HA 0.875 5.345 4.470 0.000 0.000 0.267 56 S C 0.253 174.490 174.600 -0.605 0.000 1.276 56 S CA 0.121 57.958 58.200 -0.606 0.000 0.998 56 S CB 1.188 63.788 63.200 -0.998 0.000 0.953 56 S HN 1.051 nan 8.310 nan 0.000 0.547 57 G N 0.539 109.147 108.800 -0.320 0.000 2.860 57 G HA2 -0.164 3.796 3.960 0.000 0.000 0.553 57 G HA3 -0.164 3.796 3.960 0.000 0.000 0.553 57 G C -0.239 174.654 174.900 -0.011 0.000 1.439 57 G CA 0.326 45.423 45.100 -0.004 0.000 0.879 57 G HN 0.634 nan 8.290 nan 0.000 0.545 58 Q N -1.231 118.594 119.800 0.042 0.000 2.286 58 Q HA 0.205 4.545 4.340 0.000 0.000 0.243 58 Q C 0.839 176.857 176.000 0.029 0.000 0.752 58 Q CA 0.502 56.317 55.803 0.019 0.000 0.950 58 Q CB 0.462 29.206 28.738 0.010 0.000 1.253 58 Q HN 0.647 nan 8.270 nan 0.000 0.492 59 K N 2.265 122.692 120.400 0.044 0.000 2.316 59 K HA 0.266 4.586 4.320 0.000 0.000 0.289 59 K C -2.695 173.930 176.600 0.041 0.000 1.070 59 K CA -2.161 54.147 56.287 0.036 0.000 0.928 59 K CB 0.831 33.350 32.500 0.032 0.000 1.039 59 K HN -0.149 nan 8.250 nan 0.000 0.480 60 P HA 0.201 nan 4.420 nan 0.000 0.275 60 P C -1.025 176.291 177.300 0.027 0.000 1.228 60 P CA -0.603 62.516 63.100 0.031 0.000 0.786 60 P CB 0.609 32.322 31.700 0.020 0.000 0.927 61 c N 0.051 118.668 118.600 0.029 0.000 3.284 61 c HA 0.866 5.436 4.570 0.000 0.000 0.338 61 c C 0.815 174.916 174.090 0.018 0.000 1.237 61 c CA 0.071 56.412 56.329 0.020 0.000 1.276 61 c CB 0.894 43.414 42.510 0.016 0.000 1.601 61 c HN 0.951 nan 8.230 nan 0.000 0.494 62 G N 1.607 110.413 108.800 0.010 0.000 2.574 62 G HA2 -0.130 3.830 3.960 0.000 0.000 0.295 62 G HA3 -0.130 3.830 3.960 0.000 0.000 0.295 62 G C 0.188 175.095 174.900 0.012 0.000 1.300 62 G CA 0.211 45.316 45.100 0.008 0.000 0.944 62 G HN 1.996 nan 8.290 nan 0.000 0.551 63 S N 1.625 117.332 115.700 0.011 0.000 3.455 63 S HA 0.425 4.895 4.470 0.000 0.000 0.288 63 S C 1.446 176.058 174.600 0.019 0.000 1.231 63 S CA 1.523 59.730 58.200 0.013 0.000 1.031 63 S CB -0.498 62.708 63.200 0.010 0.000 1.570 63 S HN 2.391 nan 8.310 nan 0.000 0.519 64 G N 2.594 111.406 108.800 0.019 0.000 2.225 64 G HA2 -0.193 3.767 3.960 0.000 0.000 0.267 64 G HA3 -0.193 3.767 3.960 0.000 0.000 0.267 64 G C 0.307 175.229 174.900 0.036 0.000 1.024 64 G CA 0.009 45.122 45.100 0.023 0.000 0.784 64 G HN 0.939 nan 8.290 nan 0.000 0.507 65 G N -1.374 107.454 108.800 0.046 0.000 2.644 65 G HA2 0.766 4.726 3.960 0.000 0.000 0.307 65 G HA3 0.766 4.726 3.960 0.000 0.000 0.307 65 G C -0.318 174.639 174.900 0.095 0.000 1.250 65 G CA -1.004 44.144 45.100 0.080 0.000 0.996 65 G HN 0.332 nan 8.290 nan 0.000 0.489 66 R N -0.991 119.613 120.500 0.174 0.000 2.778 66 R HA 0.367 4.707 4.340 0.000 0.000 0.277 66 R C -0.829 175.596 176.300 0.207 0.000 0.977 66 R CA -0.597 55.617 56.100 0.190 0.000 0.950 66 R CB 1.475 31.904 30.300 0.215 0.000 1.165 66 R HN 0.503 nan 8.270 nan 0.000 0.474 67 c N 2.042 120.719 118.600 0.129 0.000 2.648 67 c HA 0.131 4.701 4.570 0.000 0.000 0.406 67 c C 1.856 175.988 174.090 0.069 0.000 1.406 67 c CA 0.087 56.451 56.329 0.059 0.000 1.610 67 c CB -0.787 41.746 42.510 0.039 0.000 2.451 67 c HN 0.872 nan 8.230 nan 0.000 0.608 68 A N 3.071 125.790 122.820 -0.168 0.000 1.956 68 A HA 0.614 4.934 4.320 0.000 0.000 0.212 68 A C 1.048 178.495 177.584 -0.228 0.000 1.188 68 A CA 1.153 52.893 52.037 -0.494 0.000 0.675 68 A CB -0.014 18.325 19.000 -1.102 0.000 0.845 68 A HN 1.097 nan 8.150 nan 0.000 0.455 69 A N -1.891 120.825 122.820 -0.172 0.000 2.529 69 A HA 0.691 5.011 4.320 0.000 0.000 0.296 69 A C -0.148 177.389 177.584 -0.078 0.000 1.205 69 A CA -0.118 51.853 52.037 -0.109 0.000 0.671 69 A CB -0.239 18.672 19.000 -0.148 0.000 1.301 69 A HN 1.425 nan 8.150 nan 0.000 0.450 70 A N -0.451 122.332 122.820 -0.062 0.000 2.496 70 A HA 0.483 4.803 4.320 0.000 0.000 0.278 70 A C 1.478 179.028 177.584 -0.057 0.000 1.137 70 A CA 1.166 53.175 52.037 -0.047 0.000 0.805 70 A CB -1.468 17.510 19.000 -0.038 0.000 1.077 70 A HN 2.788 nan 8.150 nan 0.000 0.513 71 G N 1.739 110.510 108.800 -0.049 0.000 2.175 71 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 71 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 71 G C -0.002 174.861 174.900 -0.063 0.000 0.982 71 G CA 0.267 45.338 45.100 -0.049 0.000 0.641 71 G HN 0.861 nan 8.290 nan 0.000 0.527 72 I N 0.557 121.077 120.570 -0.082 0.000 2.418 72 I HA 0.436 4.606 4.170 0.000 0.000 0.287 72 I C 0.044 176.090 176.117 -0.117 0.000 1.008 72 I CA -0.938 60.295 61.300 -0.110 0.000 1.104 72 I CB 2.003 39.910 38.000 -0.155 0.000 1.264 72 I HN 0.163 nan 8.210 nan 0.000 0.438 73 c N 7.162 125.706 118.600 -0.093 0.000 2.255 73 c HA 0.661 5.231 4.570 0.000 0.000 0.326 73 c C 0.103 174.139 174.090 -0.091 0.000 1.258 73 c CA -0.278 56.008 56.329 -0.071 0.000 1.676 73 c CB -0.950 41.542 42.510 -0.029 0.000 2.314 73 c HN 0.881 nan 8.230 nan 0.000 0.509 74 c N 6.503 125.031 118.600 -0.121 0.000 2.507 74 c HA 0.679 5.249 4.570 0.000 0.000 0.319 74 c C 0.198 174.353 174.090 0.109 0.000 1.208 74 c CA -0.572 55.703 56.329 -0.091 0.000 1.619 74 c CB 1.087 43.404 42.510 -0.321 0.000 2.230 74 c HN 1.009 nan 8.230 nan 0.000 0.492 75 N N 0.556 119.316 118.700 0.100 0.000 2.776 75 N HA 0.308 5.048 4.740 0.000 0.000 0.319 75 N C 0.456 176.052 175.510 0.143 0.000 1.316 75 N CA -0.522 52.612 53.050 0.140 0.000 0.890 75 N CB 0.150 38.682 38.487 0.074 0.000 1.165 75 N HN 0.671 nan 8.380 nan 0.000 0.596 76 D N -1.876 118.585 120.400 0.101 0.000 2.378 76 D HA -0.129 4.511 4.640 0.000 0.000 0.227 76 D C 0.036 176.373 176.300 0.061 0.000 1.012 76 D CA 0.661 54.713 54.000 0.087 0.000 0.905 76 D CB -0.309 40.519 40.800 0.046 0.000 0.895 76 D HN 0.918 nan 8.370 nan 0.000 0.532 77 E N -0.732 119.497 120.200 0.049 0.000 2.794 77 E HA 0.119 4.469 4.350 0.000 0.000 0.203 77 E C -0.425 176.186 176.600 0.018 0.000 0.953 77 E CA -0.587 55.831 56.400 0.030 0.000 1.284 77 E CB 0.234 29.947 29.700 0.021 0.000 1.077 77 E HN 0.109 nan 8.360 nan 0.000 0.508 78 S N -0.491 115.219 115.700 0.016 0.000 2.556 78 S HA 0.569 5.039 4.470 0.000 0.000 0.280 78 S C -0.941 173.645 174.600 -0.023 0.000 1.141 78 S CA -0.798 57.400 58.200 -0.003 0.000 0.883 78 S CB 1.260 64.460 63.200 -0.001 0.000 1.103 78 S HN 0.210 nan 8.310 nan 0.000 0.453 79 c N 2.397 120.969 118.600 -0.045 0.000 2.507 79 c HA 0.917 5.487 4.570 0.000 0.000 0.319 79 c C -0.461 173.592 174.090 -0.062 0.000 1.208 79 c CA -0.430 55.852 56.329 -0.078 0.000 1.619 79 c CB 1.127 43.567 42.510 -0.118 0.000 2.230 79 c HN 0.835 nan 8.230 nan 0.000 0.492 80 V N 2.158 122.034 119.914 -0.063 0.000 2.623 80 V HA 0.342 4.462 4.120 0.000 0.000 0.304 80 V C 0.077 176.138 176.094 -0.055 0.000 1.054 80 V CA -0.358 61.913 62.300 -0.049 0.000 0.882 80 V CB 2.146 33.949 31.823 -0.033 0.000 1.002 80 V HN 0.982 nan 8.190 nan 0.000 0.424 81 T N 4.744 119.267 114.554 -0.051 0.000 2.704 81 T HA 0.083 4.433 4.350 0.000 0.000 0.271 81 T C -0.044 174.634 174.700 -0.038 0.000 1.000 81 T CA 0.838 62.909 62.100 -0.048 0.000 1.216 81 T CB -0.254 68.589 68.868 -0.041 0.000 0.961 81 T HN 0.635 nan 8.240 nan 0.000 0.515 82 E N 4.739 124.916 120.200 -0.039 0.000 2.334 82 E HA 0.229 4.579 4.350 0.000 0.000 0.280 82 E C -2.442 174.143 176.600 -0.026 0.000 0.899 82 E CA -2.052 54.331 56.400 -0.029 0.000 0.813 82 E CB 2.180 31.864 29.700 -0.027 0.000 1.318 82 E HN 0.225 nan 8.360 nan 0.000 0.399 83 P HA 0.133 nan 4.420 nan 0.000 0.252 83 P C 0.942 178.234 177.300 -0.014 0.000 1.218 83 P CA 0.548 63.636 63.100 -0.019 0.000 0.807 83 P CB 0.431 32.121 31.700 -0.017 0.000 1.072 84 E N 0.081 120.275 120.200 -0.011 0.000 2.209 84 E HA -0.152 4.198 4.350 0.000 0.000 0.196 84 E C 1.212 177.809 176.600 -0.006 0.000 0.993 84 E CA 1.013 57.409 56.400 -0.006 0.000 0.819 84 E CB -1.470 28.228 29.700 -0.003 0.000 0.745 84 E HN 0.279 nan 8.360 nan 0.000 0.477 85 c N 0.000 118.594 118.600 -0.010 0.000 2.653 85 c HA 0.000 4.570 4.570 0.000 0.000 0.325 85 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 85 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568