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_G 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 0.000 176.854 176.870 -0.027 0.000 1.165 7 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 7 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 8 R N 0.501 120.981 120.500 -0.033 0.000 2.732 8 R HA 0.554 4.893 4.340 -0.003 0.000 0.278 8 R C -0.939 175.330 176.300 -0.053 0.000 0.976 8 R CA -0.899 55.180 56.100 -0.035 0.000 0.963 8 R CB 1.053 31.335 30.300 -0.029 0.000 1.150 8 R HN 0.210 nan 8.270 nan 0.000 0.478 9 Q N 0.783 120.549 119.800 -0.056 0.000 2.428 9 Q HA 0.041 4.379 4.340 -0.003 0.000 0.276 9 Q C -0.037 175.910 176.000 -0.087 0.000 1.059 9 Q CA 0.185 55.939 55.803 -0.082 0.000 0.923 9 Q CB 0.856 29.554 28.738 -0.066 0.000 1.283 9 Q HN 0.611 nan 8.270 nan 0.000 0.447 10 c N 1.206 119.729 118.600 -0.127 0.000 2.470 10 c HA 0.301 4.869 4.570 -0.003 0.000 0.350 10 c C 1.038 175.085 174.090 -0.073 0.000 1.341 10 c CA -0.798 55.468 56.329 -0.106 0.000 2.440 10 c CB -0.204 42.220 42.510 -0.144 0.000 2.295 10 c HN 0.677 nan 8.230 nan 0.000 0.645 11 L N 2.516 123.711 121.223 -0.048 0.000 2.559 11 L HA 0.090 4.428 4.340 -0.003 0.000 0.282 11 L C -1.921 174.939 176.870 -0.016 0.000 1.232 11 L CA -0.557 54.269 54.840 -0.023 0.000 0.885 11 L CB -0.143 41.911 42.059 -0.008 0.000 1.131 11 L HN 0.411 nan 8.230 nan 0.000 0.498 12 P HA 0.134 nan 4.420 nan 0.000 0.272 12 P C -0.899 176.411 177.300 0.016 0.000 1.230 12 P CA -0.439 62.667 63.100 0.009 0.000 0.788 12 P CB 0.743 32.447 31.700 0.008 0.000 0.949 13 c N -1.484 117.134 118.600 0.030 0.000 3.314 13 c HA 0.946 5.515 4.570 -0.003 0.000 0.344 13 c C 0.376 174.468 174.090 0.003 0.000 1.461 13 c CA -0.020 56.319 56.329 0.017 0.000 1.249 13 c CB 0.788 43.321 42.510 0.038 0.000 1.632 13 c HN 1.001 nan 8.230 nan 0.000 0.452 14 G N 0.839 109.600 108.800 -0.066 0.000 2.860 14 G HA2 0.138 4.096 3.960 -0.003 0.000 0.553 14 G HA3 0.138 4.096 3.960 -0.003 0.000 0.553 14 G C -2.804 172.042 174.900 -0.090 0.000 1.439 14 G CA -0.325 44.685 45.100 -0.149 0.000 0.879 14 G HN 1.011 nan 8.290 nan 0.000 0.545 15 P HA 0.229 nan 4.420 nan 0.000 0.259 15 P C 1.211 178.504 177.300 -0.012 0.000 1.163 15 P CA 1.967 65.037 63.100 -0.051 0.000 0.760 15 P CB 0.038 31.720 31.700 -0.030 0.000 0.762 16 G N 3.262 112.056 108.800 -0.011 0.000 2.180 16 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.263 16 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.263 16 G C 0.873 175.776 174.900 0.005 0.000 0.989 16 G CA 0.687 45.788 45.100 0.001 0.000 0.692 16 G HN 1.053 nan 8.290 nan 0.000 0.526 17 G N -0.042 108.759 108.800 0.001 0.000 2.283 17 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.280 17 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.280 17 G C 1.007 175.922 174.900 0.024 0.000 1.029 17 G CA 1.541 46.646 45.100 0.008 0.000 0.840 17 G HN 1.711 nan 8.290 nan 0.000 0.505 18 K N -0.462 119.960 120.400 0.037 0.000 2.374 18 K HA 0.382 4.701 4.320 -0.003 0.000 0.196 18 K C 1.314 177.962 176.600 0.082 0.000 1.023 18 K CA 0.264 56.582 56.287 0.052 0.000 1.103 18 K CB 0.687 33.216 32.500 0.050 0.000 0.848 18 K HN 0.428 nan 8.250 nan 0.000 0.528 19 G N 1.275 110.135 108.800 0.099 0.000 2.543 19 G HA2 0.465 4.424 3.960 -0.003 0.000 0.290 19 G HA3 0.465 4.424 3.960 -0.003 0.000 0.290 19 G C -1.134 173.840 174.900 0.123 0.000 1.310 19 G CA -0.634 44.555 45.100 0.149 0.000 1.025 19 G HN 0.169 nan 8.290 nan 0.000 0.502 20 R N -2.268 118.334 120.500 0.169 0.000 2.561 20 R HA 0.348 4.687 4.340 -0.003 0.000 0.266 20 R C -1.336 175.025 176.300 0.103 0.000 1.091 20 R CA -0.456 55.695 56.100 0.086 0.000 0.927 20 R CB 1.185 31.505 30.300 0.034 0.000 1.240 20 R HN 0.628 nan 8.270 nan 0.000 0.449 21 c N 4.694 123.289 118.600 -0.008 0.000 2.566 21 c HA 0.288 4.856 4.570 -0.003 0.000 0.393 21 c C 1.109 175.121 174.090 -0.131 0.000 1.309 21 c CA -0.256 56.087 56.329 0.023 0.000 1.801 21 c CB -0.898 41.611 42.510 -0.001 0.000 2.493 21 c HN 0.773 nan 8.230 nan 0.000 0.575 22 F N 1.682 121.644 119.950 0.020 0.000 2.530 22 F HA 0.325 4.850 4.527 -0.003 0.000 0.292 22 F C 1.629 177.431 175.800 0.003 0.000 1.109 22 F CA 0.961 58.967 58.000 0.010 0.000 1.450 22 F CB -0.105 38.902 39.000 0.011 0.000 1.114 22 F HN 0.757 nan 8.300 nan 0.000 0.560 23 G N -1.658 107.227 108.800 0.142 0.000 2.608 23 G HA2 0.336 4.294 3.960 -0.003 0.000 0.291 23 G HA3 0.336 4.294 3.960 -0.003 0.000 0.291 23 G C -2.370 172.560 174.900 0.050 0.000 1.425 23 G CA -0.863 44.280 45.100 0.071 0.000 0.787 23 G HN -0.362 nan 8.290 nan 0.000 0.484 24 P HA -0.033 nan 4.420 nan 0.000 0.218 24 P C 1.261 178.581 177.300 0.034 0.000 1.146 24 P CA 1.672 64.777 63.100 0.008 0.000 0.820 24 P CB 0.367 32.060 31.700 -0.011 0.000 0.778 25 S N -1.868 113.862 115.700 0.050 0.000 2.780 25 S HA 0.257 4.725 4.470 -0.003 0.000 0.248 25 S C 0.292 174.943 174.600 0.085 0.000 1.036 25 S CA -0.391 57.845 58.200 0.060 0.000 1.061 25 S CB -0.042 63.186 63.200 0.047 0.000 1.037 25 S HN 0.055 nan 8.310 nan 0.000 0.584 26 I N -0.123 120.512 120.570 0.108 0.000 2.533 26 I HA 0.750 4.918 4.170 -0.003 0.000 0.290 26 I C -1.084 175.160 176.117 0.213 0.000 1.056 26 I CA -0.850 60.534 61.300 0.139 0.000 1.057 26 I CB 1.588 39.649 38.000 0.102 0.000 1.240 26 I HN 0.086 nan 8.210 nan 0.000 0.423 27 c N 7.468 126.211 118.600 0.239 0.000 2.431 27 c HA 0.899 5.468 4.570 -0.003 0.000 0.321 27 c C -0.719 173.567 174.090 0.326 0.000 1.202 27 c CA -0.159 56.350 56.329 0.299 0.000 1.398 27 c CB -0.178 42.482 42.510 0.249 0.000 2.047 27 c HN 1.020 nan 8.230 nan 0.000 0.465 28 c N 3.635 122.437 118.600 0.336 0.000 2.797 28 c HA 1.002 5.570 4.570 -0.003 0.000 0.306 28 c C 0.314 174.542 174.090 0.229 0.000 1.207 28 c CA -0.184 56.244 56.329 0.165 0.000 1.507 28 c CB 1.418 43.826 42.510 -0.169 0.000 2.028 28 c HN 1.274 nan 8.230 nan 0.000 0.475 29 G N 1.077 109.957 108.800 0.134 0.000 2.667 29 G HA2 0.495 4.453 3.960 -0.003 0.000 0.298 29 G HA3 0.495 4.453 3.960 -0.003 0.000 0.298 29 G C 0.224 175.155 174.900 0.051 0.000 1.377 29 G CA -0.281 44.893 45.100 0.124 0.000 0.964 29 G HN 0.760 nan 8.290 nan 0.000 0.493 30 D N 1.043 121.470 120.400 0.046 0.000 2.144 30 D HA -0.175 4.463 4.640 -0.003 0.000 0.199 30 D C 1.731 178.034 176.300 0.006 0.000 0.984 30 D CA 1.465 55.471 54.000 0.011 0.000 0.834 30 D CB -0.026 40.786 40.800 0.020 0.000 0.955 30 D HN 0.568 nan 8.370 nan 0.000 0.465 31 E N 1.639 121.854 120.200 0.026 0.000 2.106 31 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 31 E C 2.450 179.066 176.600 0.026 0.000 0.984 31 E CA 0.554 56.969 56.400 0.025 0.000 0.806 31 E CB -0.757 28.966 29.700 0.037 0.000 0.750 31 E HN 0.387 nan 8.360 nan 0.000 0.458 32 L N 0.187 121.438 121.223 0.046 0.000 2.375 32 L HA 0.206 4.544 4.340 -0.003 0.000 0.215 32 L C 1.483 178.298 176.870 -0.091 0.000 1.108 32 L CA 0.417 55.298 54.840 0.068 0.000 0.830 32 L CB -0.462 41.740 42.059 0.239 0.000 0.959 32 L HN 0.381 nan 8.230 nan 0.000 0.457 33 G N -0.602 108.123 108.800 -0.126 0.000 2.632 33 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.224 33 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.224 33 G C -0.653 174.028 174.900 -0.364 0.000 1.341 33 G CA -0.453 44.502 45.100 -0.242 0.000 0.880 33 G HN 0.145 nan 8.290 nan 0.000 0.566 34 c N -0.345 117.982 118.600 -0.456 0.000 2.408 34 c HA 0.703 5.272 4.570 -0.003 0.000 0.321 34 c C -0.320 173.442 174.090 -0.546 0.000 1.245 34 c CA -0.558 55.532 56.329 -0.399 0.000 1.523 34 c CB 0.158 42.517 42.510 -0.252 0.000 2.178 34 c HN 0.503 nan 8.230 nan 0.000 0.488 35 F N 2.658 122.603 119.950 -0.008 0.000 2.385 35 F HA 0.465 4.991 4.527 -0.002 0.000 0.360 35 F C 0.261 176.065 175.800 0.006 0.000 1.122 35 F CA -0.590 57.412 58.000 0.002 0.000 1.090 35 F CB 0.967 39.976 39.000 0.014 0.000 1.150 35 F HN 0.197 nan 8.300 nan 0.000 0.472 36 V N 3.228 123.207 119.914 0.109 0.000 2.257 36 V HA 0.510 4.629 4.120 -0.003 0.000 0.269 36 V C 0.585 176.726 176.094 0.077 0.000 1.040 36 V CA -0.423 61.919 62.300 0.070 0.000 0.813 36 V CB 0.554 32.386 31.823 0.015 0.000 1.065 36 V HN 1.054 nan 8.190 nan 0.000 0.457 37 G N 3.458 112.311 108.800 0.088 0.000 2.137 37 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.237 37 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.237 37 G C 0.280 175.223 174.900 0.071 0.000 1.002 37 G CA 0.353 45.493 45.100 0.067 0.000 0.702 37 G HN 0.964 nan 8.290 nan 0.000 0.515 38 T N -3.465 111.151 114.554 0.103 0.000 2.897 38 T HA 0.782 5.131 4.350 -0.003 0.000 0.278 38 T C 1.819 176.540 174.700 0.036 0.000 0.981 38 T CA 0.408 62.562 62.100 0.090 0.000 0.973 38 T CB 1.594 70.564 68.868 0.170 0.000 1.092 38 T HN 1.397 nan 8.240 nan 0.000 0.543 39 A N 0.270 123.090 122.820 0.000 0.000 1.997 39 A HA -0.143 4.175 4.320 -0.003 0.000 0.221 39 A C 2.063 179.600 177.584 -0.078 0.000 1.172 39 A CA 2.084 54.101 52.037 -0.035 0.000 0.645 39 A CB -1.201 17.772 19.000 -0.044 0.000 0.813 39 A HN 0.929 nan 8.150 nan 0.000 0.454 40 E N -0.451 119.652 120.200 -0.162 0.000 2.204 40 E HA 0.063 4.412 4.350 -0.003 0.000 0.194 40 E C 1.976 178.517 176.600 -0.097 0.000 0.989 40 E CA 1.107 57.351 56.400 -0.260 0.000 0.824 40 E CB -0.258 28.995 29.700 -0.745 0.000 0.756 40 E HN 0.635 nan 8.360 nan 0.000 0.477 41 A N 0.106 122.923 122.820 -0.005 0.000 2.095 41 A HA 0.043 4.362 4.320 -0.003 0.000 0.212 41 A C 1.775 179.383 177.584 0.041 0.000 1.162 41 A CA 0.208 52.280 52.037 0.058 0.000 0.753 41 A CB -0.224 18.842 19.000 0.110 0.000 0.840 41 A HN 0.242 nan 8.150 nan 0.000 0.468 42 L N -0.787 120.450 121.223 0.024 0.000 2.362 42 L HA 0.112 4.451 4.340 -0.003 0.000 0.219 42 L C 2.023 178.912 176.870 0.030 0.000 1.134 42 L CA 1.754 56.611 54.840 0.029 0.000 0.807 42 L CB -1.110 40.963 42.059 0.023 0.000 0.927 42 L HN 0.408 nan 8.230 nan 0.000 0.447 43 R N 0.396 120.908 120.500 0.020 0.000 2.117 43 R HA -0.181 4.158 4.340 -0.003 0.000 0.243 43 R C 1.698 178.018 176.300 0.034 0.000 1.143 43 R CA 2.056 58.170 56.100 0.024 0.000 0.968 43 R CB -0.633 29.674 30.300 0.011 0.000 0.863 43 R HN 0.557 nan 8.270 nan 0.000 0.444 44 c N 1.122 119.741 118.600 0.033 0.000 2.449 44 c HA 0.027 4.596 4.570 -0.003 0.000 0.283 44 c C 2.247 176.344 174.090 0.012 0.000 1.453 44 c CA 0.147 56.491 56.329 0.024 0.000 1.779 44 c CB -0.926 41.606 42.510 0.036 0.000 1.779 44 c HN 0.588 nan 8.230 nan 0.000 0.546 45 Q N 1.317 121.135 119.800 0.031 0.000 2.124 45 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 45 Q C 2.539 178.556 176.000 0.028 0.000 0.977 45 Q CA 2.035 57.854 55.803 0.027 0.000 0.850 45 Q CB -0.367 28.422 28.738 0.084 0.000 0.901 45 Q HN 0.851 nan 8.270 nan 0.000 0.429 46 E N 2.146 122.419 120.200 0.122 0.000 2.114 46 E HA -0.267 4.082 4.350 -0.003 0.000 0.199 46 E C 1.680 178.333 176.600 0.088 0.000 1.008 46 E CA 1.526 58.056 56.400 0.217 0.000 0.810 46 E CB -0.797 28.988 29.700 0.141 0.000 0.739 46 E HN 0.350 nan 8.360 nan 0.000 0.456 47 E N 0.553 120.743 120.200 -0.016 0.000 2.333 47 E HA -0.184 4.164 4.350 -0.003 0.000 0.200 47 E C 1.759 178.256 176.600 -0.173 0.000 1.010 47 E CA 0.961 57.322 56.400 -0.064 0.000 0.841 47 E CB -0.257 29.408 29.700 -0.059 0.000 0.757 47 E HN 0.525 nan 8.360 nan 0.000 0.508 48 N N -0.001 118.473 118.700 -0.376 0.000 2.348 48 N HA -0.181 4.558 4.740 -0.003 0.000 0.185 48 N C 0.650 175.779 175.510 -0.634 0.000 1.019 48 N CA 1.005 53.680 53.050 -0.625 0.000 0.880 48 N CB -0.215 37.657 38.487 -1.024 0.000 0.965 48 N HN 0.346 nan 8.380 nan 0.000 0.437 49 Y N -0.505 119.794 120.300 -0.003 0.000 2.681 49 Y HA 0.405 4.955 4.550 0.000 0.000 0.267 49 Y C -0.242 175.655 175.900 -0.005 0.000 1.166 49 Y CA -0.608 57.490 58.100 -0.003 0.000 1.209 49 Y CB 0.171 38.629 38.460 -0.003 0.000 1.161 49 Y HN -0.166 nan 8.280 nan 0.000 0.534 50 L N 1.989 123.242 121.223 0.050 0.000 2.322 50 L HA 0.470 4.808 4.340 -0.003 0.000 0.281 50 L C -1.630 175.246 176.870 0.009 0.000 1.014 50 L CA -1.759 53.102 54.840 0.034 0.000 0.815 50 L CB 1.600 43.669 42.059 0.017 0.000 1.247 50 L HN -0.162 nan 8.230 nan 0.000 0.421 51 P HA 0.093 nan 4.420 nan 0.000 0.245 51 P C -0.300 176.998 177.300 -0.003 0.000 1.203 51 P CA 0.133 63.237 63.100 0.007 0.000 0.792 51 P CB 0.345 32.053 31.700 0.014 0.000 0.997 52 S N 1.944 117.640 115.700 -0.006 0.000 2.586 52 S HA 0.520 4.989 4.470 -0.003 0.000 0.274 52 S C -2.310 172.277 174.600 -0.021 0.000 1.281 52 S CA -1.383 56.810 58.200 -0.012 0.000 1.035 52 S CB 0.204 63.397 63.200 -0.012 0.000 0.962 52 S HN 0.057 nan 8.310 nan 0.000 0.512 53 P HA 0.442 nan 4.420 nan 0.000 0.277 53 P C -0.679 176.598 177.300 -0.037 0.000 1.240 53 P CA -0.604 62.477 63.100 -0.031 0.000 0.798 53 P CB 0.427 32.111 31.700 -0.026 0.000 0.979 54 c N 1.229 119.800 118.600 -0.050 0.000 2.609 54 c HA 0.660 5.229 4.570 -0.003 0.000 0.313 54 c C -0.476 173.565 174.090 -0.081 0.000 1.175 54 c CA -0.730 55.561 56.329 -0.063 0.000 1.434 54 c CB 1.735 44.202 42.510 -0.072 0.000 2.005 54 c HN 0.677 nan 8.230 nan 0.000 0.471 55 Q N 3.102 122.851 119.800 -0.086 0.000 2.348 55 Q HA 0.500 4.839 4.340 -0.003 0.000 0.265 55 Q C -1.075 174.826 176.000 -0.165 0.000 0.998 55 Q CA 0.343 56.083 55.803 -0.105 0.000 0.831 55 Q CB 1.726 30.427 28.738 -0.062 0.000 1.251 55 Q HN 0.848 nan 8.270 nan 0.000 0.456 56 S N 1.957 117.478 115.700 -0.300 0.000 2.541 56 S HA 0.835 5.304 4.470 -0.003 0.000 0.283 56 S C -0.164 174.193 174.600 -0.405 0.000 1.196 56 S CA 0.518 58.422 58.200 -0.493 0.000 1.062 56 S CB 1.113 63.706 63.200 -1.010 0.000 1.009 56 S HN 1.054 nan 8.310 nan 0.000 0.502 57 G N 2.285 110.989 108.800 -0.160 0.000 2.746 57 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.685 57 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.685 57 G C -0.358 174.594 174.900 0.087 0.000 1.350 57 G CA -0.429 44.751 45.100 0.134 0.000 0.837 57 G HN 0.513 nan 8.290 nan 0.000 0.564 58 Q N 0.047 119.914 119.800 0.111 0.000 2.497 58 Q HA 0.272 4.611 4.340 -0.003 0.000 0.180 58 Q C 1.273 177.305 176.000 0.055 0.000 0.778 58 Q CA 0.393 56.233 55.803 0.062 0.000 0.803 58 Q CB -0.466 28.301 28.738 0.049 0.000 1.129 58 Q HN 0.660 nan 8.270 nan 0.000 0.597 59 K N 3.551 123.980 120.400 0.049 0.000 2.472 59 K HA 0.045 4.363 4.320 -0.003 0.000 0.280 59 K C -2.166 174.457 176.600 0.039 0.000 1.028 59 K CA -1.042 55.266 56.287 0.035 0.000 1.045 59 K CB 0.186 32.701 32.500 0.025 0.000 0.902 59 K HN 0.112 nan 8.250 nan 0.000 0.478 60 P HA -0.022 nan 4.420 nan 0.000 0.271 60 P C -0.575 176.737 177.300 0.019 0.000 1.233 60 P CA -0.441 62.676 63.100 0.027 0.000 0.789 60 P CB 0.676 32.388 31.700 0.020 0.000 0.951 61 c N 0.991 119.601 118.600 0.016 0.000 3.232 61 c HA 0.504 5.073 4.570 -0.003 0.000 0.432 61 c C 0.404 174.498 174.090 0.006 0.000 0.950 61 c CA 0.950 57.284 56.329 0.009 0.000 1.258 61 c CB -0.469 42.048 42.510 0.012 0.000 1.658 61 c HN 1.142 nan 8.230 nan 0.000 0.596 62 G N 4.319 113.119 108.800 0.000 0.000 2.645 62 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.246 62 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.246 62 G C 0.159 175.061 174.900 0.003 0.000 1.322 62 G CA 0.088 45.188 45.100 -0.001 0.000 0.898 62 G HN 1.971 nan 8.290 nan 0.000 0.573 63 S N 1.505 117.207 115.700 0.003 0.000 3.530 63 S HA 0.487 4.955 4.470 -0.003 0.000 0.279 63 S C 1.237 175.843 174.600 0.010 0.000 1.280 63 S CA 1.474 59.677 58.200 0.005 0.000 0.946 63 S CB -0.595 62.607 63.200 0.003 0.000 1.501 63 S HN 2.508 nan 8.310 nan 0.000 0.498 64 G N 2.637 111.444 108.800 0.013 0.000 2.248 64 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.263 64 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.263 64 G C 0.172 175.089 174.900 0.028 0.000 1.082 64 G CA -0.210 44.901 45.100 0.018 0.000 0.863 64 G HN 0.981 nan 8.290 nan 0.000 0.495 65 G N -1.204 107.615 108.800 0.032 0.000 2.714 65 G HA2 0.805 4.764 3.960 -0.003 0.000 0.292 65 G HA3 0.805 4.764 3.960 -0.003 0.000 0.292 65 G C -0.530 174.408 174.900 0.064 0.000 1.308 65 G CA -1.115 44.016 45.100 0.052 0.000 0.964 65 G HN 0.430 nan 8.290 nan 0.000 0.484 66 R N -0.877 119.689 120.500 0.110 0.000 2.686 66 R HA 0.363 4.701 4.340 -0.003 0.000 0.286 66 R C -0.941 175.415 176.300 0.093 0.000 0.969 66 R CA -0.621 55.557 56.100 0.130 0.000 0.898 66 R CB 2.024 32.449 30.300 0.208 0.000 1.183 66 R HN 0.503 nan 8.270 nan 0.000 0.456 67 c N 2.585 121.215 118.600 0.050 0.000 2.531 67 c HA 0.024 4.592 4.570 -0.003 0.000 0.401 67 c C 1.732 175.800 174.090 -0.036 0.000 1.473 67 c CA 0.254 56.576 56.329 -0.012 0.000 1.472 67 c CB -0.970 41.542 42.510 0.004 0.000 2.429 67 c HN 0.927 nan 8.230 nan 0.000 0.620 68 A N 3.115 125.774 122.820 -0.268 0.000 1.973 68 A HA 0.640 4.959 4.320 -0.003 0.000 0.210 68 A C 1.006 178.420 177.584 -0.282 0.000 1.200 68 A CA 1.037 52.699 52.037 -0.626 0.000 0.707 68 A CB 0.031 18.184 19.000 -1.412 0.000 0.862 68 A HN 1.044 nan 8.150 nan 0.000 0.461 69 A N -1.590 121.105 122.820 -0.208 0.000 2.552 69 A HA 0.709 5.027 4.320 -0.003 0.000 0.288 69 A C -0.071 177.461 177.584 -0.087 0.000 1.193 69 A CA -0.131 51.836 52.037 -0.116 0.000 0.713 69 A CB -0.010 18.905 19.000 -0.142 0.000 1.305 69 A HN 1.388 nan 8.150 nan 0.000 0.424 70 A N -0.325 122.458 122.820 -0.062 0.000 2.496 70 A HA 0.477 4.795 4.320 -0.003 0.000 0.278 70 A C 1.482 179.031 177.584 -0.059 0.000 1.137 70 A CA 1.086 53.094 52.037 -0.048 0.000 0.805 70 A CB -1.462 17.517 19.000 -0.035 0.000 1.077 70 A HN 2.781 nan 8.150 nan 0.000 0.513 71 G N 1.696 110.463 108.800 -0.054 0.000 2.159 71 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.256 71 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.256 71 G C -0.073 174.784 174.900 -0.072 0.000 0.977 71 G CA 0.500 45.566 45.100 -0.055 0.000 0.652 71 G HN 0.840 nan 8.290 nan 0.000 0.531 72 I N -0.067 120.445 120.570 -0.096 0.000 2.509 72 I HA 0.566 4.735 4.170 -0.003 0.000 0.293 72 I C 0.204 176.239 176.117 -0.137 0.000 1.020 72 I CA -0.979 60.248 61.300 -0.121 0.000 1.088 72 I CB 2.149 40.053 38.000 -0.159 0.000 1.267 72 I HN 0.144 nan 8.210 nan 0.000 0.430 73 c N 5.680 124.209 118.600 -0.118 0.000 2.329 73 c HA 0.798 5.366 4.570 -0.003 0.000 0.329 73 c C -0.303 173.708 174.090 -0.132 0.000 1.275 73 c CA -0.284 55.980 56.329 -0.108 0.000 1.726 73 c CB -0.756 41.720 42.510 -0.056 0.000 2.291 73 c HN 0.916 nan 8.230 nan 0.000 0.514 74 c N 5.493 123.994 118.600 -0.166 0.000 2.802 74 c HA 0.703 5.271 4.570 -0.003 0.000 0.307 74 c C 0.039 174.156 174.090 0.045 0.000 1.222 74 c CA -0.693 55.569 56.329 -0.113 0.000 1.580 74 c CB 1.483 43.836 42.510 -0.261 0.000 2.119 74 c HN 1.005 nan 8.230 nan 0.000 0.479 75 N N 0.281 119.024 118.700 0.072 0.000 3.040 75 N HA 0.290 5.029 4.740 -0.003 0.000 0.339 75 N C 0.335 175.931 175.510 0.143 0.000 1.387 75 N CA -0.456 52.667 53.050 0.121 0.000 0.745 75 N CB -0.054 38.471 38.487 0.064 0.000 1.237 75 N HN 0.705 nan 8.380 nan 0.000 0.565 76 D N -1.852 118.605 120.400 0.096 0.000 2.363 76 D HA -0.059 4.579 4.640 -0.003 0.000 0.226 76 D C 0.226 176.562 176.300 0.061 0.000 1.020 76 D CA 0.723 54.772 54.000 0.081 0.000 0.892 76 D CB 0.260 41.083 40.800 0.038 0.000 0.900 76 D HN 0.737 nan 8.370 nan 0.000 0.531 77 E N -0.546 119.685 120.200 0.051 0.000 2.617 77 E HA 0.017 4.365 4.350 -0.003 0.000 0.208 77 E C -0.467 176.146 176.600 0.022 0.000 0.888 77 E CA 0.043 56.461 56.400 0.031 0.000 1.485 77 E CB 1.080 30.793 29.700 0.021 0.000 1.482 77 E HN 0.215 nan 8.360 nan 0.000 0.813 78 S N -0.903 114.808 115.700 0.018 0.000 2.550 78 S HA 0.632 5.101 4.470 -0.003 0.000 0.270 78 S C -0.849 173.737 174.600 -0.024 0.000 1.145 78 S CA -0.851 57.347 58.200 -0.002 0.000 0.852 78 S CB 1.986 65.183 63.200 -0.004 0.000 1.119 78 S HN 0.097 nan 8.310 nan 0.000 0.465 79 c N 1.782 120.356 118.600 -0.044 0.000 2.547 79 c HA 0.890 5.458 4.570 -0.003 0.000 0.313 79 c C -0.559 173.493 174.090 -0.064 0.000 1.191 79 c CA -0.420 55.862 56.329 -0.078 0.000 1.474 79 c CB 1.095 43.540 42.510 -0.109 0.000 2.081 79 c HN 0.816 nan 8.230 nan 0.000 0.476 80 V N 2.191 122.065 119.914 -0.068 0.000 2.709 80 V HA 0.496 4.615 4.120 -0.003 0.000 0.308 80 V C 0.299 176.356 176.094 -0.061 0.000 1.062 80 V CA -0.465 61.803 62.300 -0.053 0.000 0.901 80 V CB 2.377 34.178 31.823 -0.038 0.000 1.003 80 V HN 0.992 nan 8.190 nan 0.000 0.425 81 T N 0.902 115.422 114.554 -0.055 0.000 2.829 81 T HA 0.350 4.698 4.350 -0.003 0.000 0.293 81 T C -0.266 174.407 174.700 -0.045 0.000 0.970 81 T CA -0.054 62.013 62.100 -0.054 0.000 1.168 81 T CB 0.655 69.495 68.868 -0.047 0.000 0.911 81 T HN 0.775 nan 8.240 nan 0.000 0.535 82 E N 3.855 124.026 120.200 -0.047 0.000 2.373 82 E HA 0.395 4.743 4.350 -0.003 0.000 0.251 82 E C -2.476 174.104 176.600 -0.033 0.000 0.923 82 E CA -2.387 53.991 56.400 -0.037 0.000 0.798 82 E CB 1.697 31.374 29.700 -0.039 0.000 1.303 82 E HN 0.288 nan 8.360 nan 0.000 0.412 83 P HA -0.135 nan 4.420 nan 0.000 0.220 83 P C 0.905 178.193 177.300 -0.019 0.000 1.148 83 P CA 0.719 63.805 63.100 -0.023 0.000 0.803 83 P CB 0.318 32.006 31.700 -0.019 0.000 0.782 84 E N -0.511 119.679 120.200 -0.017 0.000 2.171 84 E HA -0.195 4.153 4.350 -0.003 0.000 0.197 84 E C 0.175 176.767 176.600 -0.013 0.000 0.997 84 E CA 0.754 57.146 56.400 -0.013 0.000 0.810 84 E CB -0.312 29.381 29.700 -0.011 0.000 0.738 84 E HN 0.163 nan 8.360 nan 0.000 0.467 85 c N 0.000 118.588 118.600 -0.019 0.000 2.653 85 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 85 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 85 c CB 0.000 42.490 42.510 -0.034 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568