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 3a2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANTAFVSSAc NTQKIPSGSP FNRNLRAMLA DLRQNTAFSG YDYKTSRAGS DATA SEQUENCE GGAPTAYGRA TcKQSISQSD cTAcLSNLVN RIFSIcNNAI GARVQLVDcF DATA SEQUENCE IQYEQRSF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 N N 1.398 120.113 118.700 0.025 0.000 2.416 2 N HA 0.165 4.905 4.740 0.000 0.000 0.271 2 N C 1.187 176.717 175.510 0.033 0.000 1.245 2 N CA 0.988 54.054 53.050 0.027 0.000 0.940 2 N CB 0.650 39.152 38.487 0.024 0.000 1.175 2 N HN 0.738 nan 8.380 nan 0.000 0.483 3 T N 0.233 114.811 114.554 0.040 0.000 3.060 3 T HA 0.317 4.668 4.350 0.000 0.000 0.249 3 T C 0.881 175.626 174.700 0.075 0.000 1.079 3 T CA -0.193 61.939 62.100 0.053 0.000 1.013 3 T CB -0.044 68.854 68.868 0.051 0.000 0.975 3 T HN 0.498 nan 8.240 nan 0.000 0.518 4 A N 1.728 124.589 122.820 0.067 0.000 2.613 4 A HA 0.364 4.684 4.320 0.000 0.000 0.230 4 A C -0.090 177.567 177.584 0.123 0.000 1.051 4 A CA -0.259 51.833 52.037 0.092 0.000 0.754 4 A CB -0.506 18.532 19.000 0.063 0.000 0.979 4 A HN 0.554 nan 8.150 nan 0.000 0.510 5 F N 2.571 122.530 119.950 0.014 0.000 2.399 5 F HA 0.426 4.953 4.527 0.001 0.000 0.342 5 F C 0.813 176.623 175.800 0.016 0.000 1.106 5 F CA 0.214 58.222 58.000 0.014 0.000 1.196 5 F CB 1.129 40.134 39.000 0.008 0.000 1.163 5 F HN 0.229 nan 8.300 nan 0.000 0.547 6 V N 2.145 121.577 119.914 -0.803 0.000 3.054 6 V HA 0.224 4.345 4.120 0.000 0.000 0.227 6 V C 0.028 175.734 176.094 -0.646 0.000 1.252 6 V CA 0.796 62.791 62.300 -0.508 0.000 1.279 6 V CB 0.318 31.976 31.823 -0.276 0.000 1.118 6 V HN 0.805 nan 8.190 nan 0.000 0.504 7 S N 0.214 115.384 115.700 -0.884 0.000 2.570 7 S HA 0.757 5.228 4.470 0.000 0.000 0.270 7 S C -0.860 173.578 174.600 -0.269 0.000 1.149 7 S CA 0.137 58.081 58.200 -0.427 0.000 0.837 7 S CB 2.325 65.423 63.200 -0.169 0.000 1.124 7 S HN 0.884 nan 8.310 nan 0.000 0.465 8 S N 0.412 116.154 115.700 0.069 0.000 2.537 8 S HA 0.888 5.358 4.470 0.000 0.000 0.270 8 S C -0.866 173.773 174.600 0.065 0.000 1.142 8 S CA -0.567 57.717 58.200 0.139 0.000 0.870 8 S CB 1.214 64.624 63.200 0.350 0.000 1.112 8 S HN 2.045 nan 8.310 nan 0.000 0.466 9 A N 1.088 123.912 122.820 0.006 0.000 2.374 9 A HA 0.777 5.097 4.320 0.000 0.000 0.305 9 A C -0.464 177.080 177.584 -0.067 0.000 1.053 9 A CA -0.725 51.298 52.037 -0.022 0.000 0.726 9 A CB 0.677 19.657 19.000 -0.033 0.000 1.229 9 A HN 1.122 nan 8.150 nan 0.000 0.431 10 c N 1.259 119.826 118.600 -0.054 0.000 2.562 10 c HA 0.557 5.127 4.570 0.000 0.000 0.332 10 c C 0.429 174.479 174.090 -0.066 0.000 1.201 10 c CA -1.020 55.265 56.329 -0.074 0.000 1.803 10 c CB 1.548 44.034 42.510 -0.040 0.000 2.328 10 c HN 0.901 nan 8.230 nan 0.000 0.500 11 N N 1.139 119.798 118.700 -0.070 0.000 2.458 11 N HA 0.075 4.816 4.740 0.000 0.000 0.270 11 N C 1.149 176.651 175.510 -0.015 0.000 1.102 11 N CA 0.193 53.218 53.050 -0.042 0.000 0.967 11 N CB 1.414 39.879 38.487 -0.036 0.000 1.078 11 N HN 0.891 nan 8.380 nan 0.000 0.471 12 T N 0.393 114.939 114.554 -0.012 0.000 3.025 12 T HA -0.134 4.216 4.350 0.000 0.000 0.270 12 T C 0.845 175.548 174.700 0.004 0.000 1.126 12 T CA 0.914 63.012 62.100 -0.003 0.000 1.105 12 T CB 0.141 69.006 68.868 -0.005 0.000 0.884 12 T HN 0.545 nan 8.240 nan 0.000 0.522 13 Q N 0.929 120.732 119.800 0.005 0.000 2.293 13 Q HA 0.355 4.696 4.340 0.000 0.000 0.261 13 Q C -0.886 175.131 176.000 0.028 0.000 0.960 13 Q CA -0.954 54.855 55.803 0.010 0.000 0.882 13 Q CB 0.787 29.524 28.738 -0.002 0.000 1.275 13 Q HN 0.060 nan 8.270 nan 0.000 0.445 14 K N 3.236 123.660 120.400 0.039 0.000 2.123 14 K HA 0.447 4.767 4.320 0.000 0.000 0.248 14 K C -0.093 176.554 176.600 0.079 0.000 0.969 14 K CA -0.715 55.615 56.287 0.071 0.000 0.882 14 K CB 1.015 33.555 32.500 0.067 0.000 1.080 14 K HN 0.668 nan 8.250 nan 0.000 0.441 15 I N 3.281 123.930 120.570 0.131 0.000 2.556 15 I HA 0.037 4.207 4.170 0.000 0.000 0.284 15 I C -1.797 174.379 176.117 0.099 0.000 1.114 15 I CA -1.729 59.659 61.300 0.147 0.000 1.418 15 I CB 0.042 38.197 38.000 0.259 0.000 1.394 15 I HN 0.175 nan 8.210 nan 0.000 0.552 16 P HA 0.004 nan 4.420 nan 0.000 0.268 16 P C -0.192 177.138 177.300 0.050 0.000 1.205 16 P CA -0.286 62.845 63.100 0.051 0.000 0.771 16 P CB 0.579 32.304 31.700 0.041 0.000 0.858 17 S N 2.560 118.280 115.700 0.034 0.000 2.702 17 S HA 0.174 4.644 4.470 0.000 0.000 0.314 17 S C 1.523 176.135 174.600 0.019 0.000 1.244 17 S CA 0.822 59.035 58.200 0.022 0.000 1.058 17 S CB -1.324 61.884 63.200 0.013 0.000 0.783 17 S HN 0.973 nan 8.310 nan 0.000 0.503 18 G N 2.947 111.754 108.800 0.011 0.000 2.189 18 G HA2 -0.303 3.658 3.960 0.000 0.000 0.267 18 G HA3 -0.303 3.658 3.960 0.000 0.000 0.267 18 G C 0.355 175.267 174.900 0.019 0.000 0.975 18 G CA 0.534 45.637 45.100 0.006 0.000 0.644 18 G HN 1.488 nan 8.290 nan 0.000 0.537 19 S N 1.277 117.002 115.700 0.041 0.000 2.558 19 S HA 0.357 4.827 4.470 0.000 0.000 0.288 19 S C 0.211 174.854 174.600 0.072 0.000 1.318 19 S CA -0.072 58.169 58.200 0.069 0.000 1.056 19 S CB 1.017 64.282 63.200 0.110 0.000 0.853 19 S HN 0.228 nan 8.310 nan 0.000 0.505 20 P HA -0.066 nan 4.420 nan 0.000 0.226 20 P C 1.160 178.510 177.300 0.082 0.000 1.153 20 P CA 0.665 63.798 63.100 0.056 0.000 0.777 20 P CB -0.096 31.635 31.700 0.053 0.000 0.794 21 F N 1.919 121.865 119.950 -0.006 0.000 2.408 21 F HA -0.105 4.423 4.527 0.000 0.000 0.300 21 F C 1.523 177.312 175.800 -0.018 0.000 1.090 21 F CA 1.084 59.081 58.000 -0.005 0.000 1.427 21 F CB -0.994 38.017 39.000 0.018 0.000 1.070 21 F HN -0.137 nan 8.300 nan 0.000 0.549 22 N N -0.131 118.518 118.700 -0.085 0.000 2.166 22 N HA -0.160 4.580 4.740 0.000 0.000 0.186 22 N C 2.023 177.390 175.510 -0.238 0.000 1.019 22 N CA 1.086 54.029 53.050 -0.179 0.000 0.856 22 N CB -0.216 38.210 38.487 -0.102 0.000 0.993 22 N HN 0.239 nan 8.380 nan 0.000 0.426 23 R N 1.134 121.527 120.500 -0.177 0.000 2.062 23 R HA -0.018 4.322 4.340 0.000 0.000 0.226 23 R C 1.676 177.867 176.300 -0.181 0.000 1.125 23 R CA 1.275 57.285 56.100 -0.150 0.000 0.966 23 R CB -0.159 30.085 30.300 -0.092 0.000 0.861 23 R HN 0.441 nan 8.270 nan 0.000 0.433 24 N N 1.248 119.822 118.700 -0.210 0.000 2.244 24 N HA -0.186 4.555 4.740 0.000 0.000 0.183 24 N C 1.953 177.272 175.510 -0.319 0.000 1.016 24 N CA 0.887 53.810 53.050 -0.211 0.000 0.866 24 N CB -0.495 37.907 38.487 -0.143 0.000 0.980 24 N HN 0.196 nan 8.380 nan 0.000 0.430 25 L N 1.078 121.958 121.223 -0.573 0.000 2.042 25 L HA -0.063 4.277 4.340 0.000 0.000 0.210 25 L C 2.395 179.065 176.870 -0.335 0.000 1.076 25 L CA 1.605 56.056 54.840 -0.649 0.000 0.749 25 L CB -0.426 41.027 42.059 -1.009 0.000 0.893 25 L HN 0.043 nan 8.230 nan 0.000 0.432 26 R N -0.962 119.395 120.500 -0.239 0.000 2.161 26 R HA 0.149 4.489 4.340 0.000 0.000 0.213 26 R C 2.230 178.478 176.300 -0.088 0.000 1.055 26 R CA 0.749 56.778 56.100 -0.117 0.000 0.996 26 R CB -0.368 29.866 30.300 -0.111 0.000 0.901 26 R HN 0.506 nan 8.270 nan 0.000 0.456 27 A N 1.701 124.458 122.820 -0.105 0.000 1.858 27 A HA -0.194 4.127 4.320 0.000 0.000 0.216 27 A C 2.121 179.673 177.584 -0.054 0.000 1.190 27 A CA 1.171 53.167 52.037 -0.069 0.000 0.617 27 A CB -0.489 18.467 19.000 -0.073 0.000 0.827 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 M N -0.036 119.513 119.600 -0.086 0.000 2.352 28 M HA -0.218 4.262 4.480 0.000 0.000 0.260 28 M C 2.116 178.404 176.300 -0.019 0.000 1.068 28 M CA 2.154 57.415 55.300 -0.065 0.000 1.082 28 M CB -0.852 31.678 32.600 -0.115 0.000 1.262 28 M HN 0.441 nan 8.290 nan 0.000 0.444 29 L N -0.034 121.165 121.223 -0.041 0.000 2.189 29 L HA -0.211 4.129 4.340 0.000 0.000 0.214 29 L C 2.619 179.511 176.870 0.037 0.000 1.097 29 L CA 1.079 55.922 54.840 0.004 0.000 0.764 29 L CB -0.944 41.109 42.059 -0.010 0.000 0.900 29 L HN 0.464 nan 8.230 nan 0.000 0.436 30 A N -0.475 122.359 122.820 0.023 0.000 1.929 30 A HA -0.228 4.092 4.320 0.000 0.000 0.216 30 A C 2.089 179.709 177.584 0.060 0.000 1.176 30 A CA 1.676 53.733 52.037 0.033 0.000 0.628 30 A CB -0.424 18.583 19.000 0.011 0.000 0.816 30 A HN 0.377 nan 8.150 nan 0.000 0.444 31 D N 0.363 120.809 120.400 0.078 0.000 2.078 31 D HA -0.152 4.488 4.640 0.000 0.000 0.193 31 D C 2.000 178.441 176.300 0.234 0.000 0.990 31 D CA 1.369 55.455 54.000 0.144 0.000 0.827 31 D CB -0.334 40.560 40.800 0.157 0.000 0.975 31 D HN 0.384 nan 8.370 nan 0.000 0.451 32 L N 0.356 121.730 121.223 0.251 0.000 1.991 32 L HA -0.263 4.077 4.340 0.000 0.000 0.221 32 L C 2.933 179.909 176.870 0.176 0.000 1.079 32 L CA 1.890 56.907 54.840 0.295 0.000 0.778 32 L CB -0.640 41.527 42.059 0.179 0.000 0.893 32 L HN 0.129 nan 8.230 nan 0.000 0.437 33 R N -0.500 120.063 120.500 0.105 0.000 2.081 33 R HA -0.183 4.157 4.340 0.000 0.000 0.235 33 R C 2.353 178.683 176.300 0.050 0.000 1.131 33 R CA 1.443 57.578 56.100 0.059 0.000 0.960 33 R CB -0.079 30.250 30.300 0.049 0.000 0.856 33 R HN 0.437 nan 8.270 nan 0.000 0.436 34 Q N -0.140 119.700 119.800 0.065 0.000 2.096 34 Q HA -0.071 4.269 4.340 0.000 0.000 0.197 34 Q C 1.033 177.093 176.000 0.100 0.000 0.964 34 Q CA 1.564 57.412 55.803 0.075 0.000 0.838 34 Q CB 0.165 28.933 28.738 0.049 0.000 0.906 34 Q HN 0.517 nan 8.270 nan 0.000 0.444 35 N N -1.307 117.389 118.700 -0.008 0.000 2.282 35 N HA 0.014 4.754 4.740 0.000 0.000 0.185 35 N C 1.336 176.597 175.510 -0.415 0.000 1.099 35 N CA 0.280 53.211 53.050 -0.197 0.000 0.878 35 N CB 0.538 38.763 38.487 -0.438 0.000 0.993 35 N HN -0.000 nan 8.380 nan 0.000 0.481 36 T N 0.457 114.846 114.554 -0.274 0.000 2.674 36 T HA -0.131 4.220 4.350 0.000 0.000 0.265 36 T C 2.017 176.534 174.700 -0.305 0.000 1.039 36 T CA 1.407 63.383 62.100 -0.206 0.000 1.150 36 T CB -0.321 68.548 68.868 0.003 0.000 0.864 36 T HN 0.312 nan 8.240 nan 0.000 0.427 37 A N 0.250 122.757 122.820 -0.521 0.000 2.178 37 A HA 0.099 4.419 4.320 0.000 0.000 0.218 37 A C 1.308 178.426 177.584 -0.776 0.000 1.157 37 A CA 0.946 52.435 52.037 -0.913 0.000 0.689 37 A CB -0.717 17.615 19.000 -1.112 0.000 0.787 37 A HN 0.552 nan 8.150 nan 0.000 0.465 38 F N -1.312 118.549 119.950 -0.148 0.000 2.661 38 F HA 0.229 4.756 4.527 0.001 0.000 0.306 38 F C 1.121 176.878 175.800 -0.071 0.000 1.094 38 F CA 0.192 58.146 58.000 -0.076 0.000 1.254 38 F CB 0.516 39.457 39.000 -0.098 0.000 1.040 38 F HN 0.016 nan 8.300 nan 0.000 0.562 39 S N -0.328 115.379 115.700 0.011 0.000 2.843 39 S HA 0.491 4.961 4.470 0.000 0.000 0.249 39 S C 1.217 175.891 174.600 0.124 0.000 1.047 39 S CA 0.182 58.399 58.200 0.029 0.000 1.042 39 S CB 0.618 63.727 63.200 -0.152 0.000 0.936 39 S HN 0.474 nan 8.310 nan 0.000 0.531 40 G N 0.812 109.705 108.800 0.155 0.000 2.168 40 G HA2 -0.257 3.703 3.960 0.000 0.000 0.197 40 G HA3 -0.257 3.703 3.960 0.000 0.000 0.197 40 G C 0.169 175.245 174.900 0.293 0.000 0.997 40 G CA -0.248 44.967 45.100 0.191 0.000 0.658 40 G HN 0.370 nan 8.290 nan 0.000 0.513 41 Y N -0.573 119.727 120.300 -0.001 0.000 4.668 41 Y HA -0.090 4.460 4.550 0.000 0.000 0.234 41 Y C 0.446 176.381 175.900 0.058 0.000 1.056 41 Y CA 1.724 59.823 58.100 -0.001 0.000 2.025 41 Y CB -1.447 37.004 38.460 -0.017 0.000 1.613 41 Y HN 0.684 nan 8.280 nan 0.000 0.653 42 D N -0.650 119.881 120.400 0.219 0.000 2.521 42 D HA 0.376 5.016 4.640 0.000 0.000 0.195 42 D C -1.806 174.655 176.300 0.268 0.000 1.286 42 D CA -0.348 53.780 54.000 0.214 0.000 0.854 42 D CB 0.456 41.353 40.800 0.162 0.000 1.723 42 D HN -0.013 nan 8.370 nan 0.000 0.550 43 Y N 2.424 122.785 120.300 0.101 0.000 2.480 43 Y HA 0.492 5.042 4.550 0.000 0.000 0.329 43 Y C -1.627 174.328 175.900 0.091 0.000 1.127 43 Y CA -0.580 57.570 58.100 0.084 0.000 1.037 43 Y CB 1.277 39.780 38.460 0.073 0.000 1.320 43 Y HN 0.214 nan 8.280 nan 0.000 0.446 44 K N 3.115 123.216 120.400 -0.497 0.000 2.340 44 K HA 0.827 5.147 4.320 0.000 0.000 0.244 44 K C -1.177 175.032 176.600 -0.652 0.000 0.973 44 K CA -1.109 54.919 56.287 -0.433 0.000 0.828 44 K CB 2.506 34.879 32.500 -0.212 0.000 1.226 44 K HN 0.721 nan 8.250 nan 0.000 0.437 45 T N -0.405 113.934 114.554 -0.359 0.000 2.718 45 T HA 0.530 4.880 4.350 0.000 0.000 0.306 45 T C -1.955 172.679 174.700 -0.111 0.000 1.485 45 T CA -0.617 61.336 62.100 -0.245 0.000 0.997 45 T CB 1.373 70.105 68.868 -0.228 0.000 1.504 45 T HN 0.732 nan 8.240 nan 0.000 0.497 46 S N 1.469 117.105 115.700 -0.107 0.000 2.547 46 S HA 0.861 5.331 4.470 0.000 0.000 0.270 46 S C -1.815 172.684 174.600 -0.169 0.000 1.150 46 S CA -1.177 56.915 58.200 -0.179 0.000 0.850 46 S CB 1.853 64.881 63.200 -0.288 0.000 1.118 46 S HN 0.671 nan 8.310 nan 0.000 0.461 47 R N 0.694 121.074 120.500 -0.200 0.000 2.628 47 R HA 0.786 5.127 4.340 0.000 0.000 0.288 47 R C -0.232 175.977 176.300 -0.151 0.000 0.980 47 R CA -0.548 55.465 56.100 -0.145 0.000 0.891 47 R CB 1.820 32.050 30.300 -0.116 0.000 1.188 47 R HN 0.988 nan 8.270 nan 0.000 0.450 48 A N 1.423 124.181 122.820 -0.104 0.000 2.351 48 A HA 0.604 4.924 4.320 0.000 0.000 0.257 48 A C 0.518 178.087 177.584 -0.024 0.000 1.087 48 A CA 0.062 52.060 52.037 -0.066 0.000 0.798 48 A CB 0.431 19.408 19.000 -0.039 0.000 1.033 48 A HN 0.687 nan 8.150 nan 0.000 0.488 49 G N 0.169 108.982 108.800 0.022 0.000 2.448 49 G HA2 0.500 4.460 3.960 0.000 0.000 0.285 49 G HA3 0.500 4.460 3.960 0.000 0.000 0.285 49 G C 0.179 175.099 174.900 0.033 0.000 1.176 49 G CA 0.426 45.560 45.100 0.056 0.000 0.852 49 G HN 1.436 nan 8.290 nan 0.000 0.530 50 S N -0.708 115.010 115.700 0.030 0.000 2.648 50 S HA 0.644 5.114 4.470 0.000 0.000 0.305 50 S C 0.926 175.543 174.600 0.029 0.000 1.094 50 S CA 0.270 58.482 58.200 0.020 0.000 0.983 50 S CB 1.564 64.768 63.200 0.006 0.000 1.101 50 S HN 2.363 nan 8.310 nan 0.000 0.514 51 G N 0.129 108.943 108.800 0.022 0.000 2.258 51 G HA2 0.169 4.129 3.960 0.000 0.000 0.274 51 G HA3 0.169 4.129 3.960 0.000 0.000 0.274 51 G C 1.232 176.151 174.900 0.031 0.000 1.021 51 G CA 0.710 45.824 45.100 0.023 0.000 0.798 51 G HN 2.472 nan 8.290 nan 0.000 0.507 52 G N -2.470 106.351 108.800 0.035 0.000 2.157 52 G HA2 0.238 4.198 3.960 0.000 0.000 0.239 52 G HA3 0.238 4.198 3.960 0.000 0.000 0.239 52 G C 0.628 175.557 174.900 0.049 0.000 0.982 52 G CA 1.036 46.157 45.100 0.035 0.000 0.650 52 G HN 2.258 nan 8.290 nan 0.000 0.527 53 A N 0.481 123.347 122.820 0.077 0.000 2.354 53 A HA 0.789 5.110 4.320 0.000 0.000 0.269 53 A C -1.535 176.128 177.584 0.131 0.000 1.109 53 A CA -1.034 51.083 52.037 0.133 0.000 0.800 53 A CB 0.650 19.781 19.000 0.218 0.000 1.045 53 A HN 0.161 nan 8.150 nan 0.000 0.489 54 P HA 0.261 nan 4.420 nan 0.000 0.274 54 P C 0.015 177.434 177.300 0.198 0.000 1.246 54 P CA -0.172 62.982 63.100 0.090 0.000 0.795 54 P CB 0.380 32.064 31.700 -0.026 0.000 1.006 55 T N 0.790 115.413 114.554 0.115 0.000 2.932 55 T HA 0.323 4.673 4.350 0.000 0.000 0.312 55 T C 0.256 175.001 174.700 0.074 0.000 1.071 55 T CA 0.222 62.305 62.100 -0.028 0.000 1.128 55 T CB 0.014 68.716 68.868 -0.276 0.000 0.984 55 T HN 0.419 nan 8.240 nan 0.000 0.549 56 A N 2.960 125.776 122.820 -0.007 0.000 2.276 56 A HA 0.620 4.940 4.320 0.000 0.000 0.316 56 A C -1.116 176.391 177.584 -0.128 0.000 1.229 56 A CA -0.611 51.505 52.037 0.131 0.000 0.851 56 A CB 0.152 19.116 19.000 -0.059 0.000 1.165 56 A HN 0.809 nan 8.150 nan 0.000 0.513 57 Y N 1.252 121.708 120.300 0.261 0.000 2.352 57 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 57 Y C 0.920 177.007 175.900 0.312 0.000 0.992 57 Y CA -0.067 58.129 58.100 0.161 0.000 1.100 57 Y CB 2.384 40.880 38.460 0.060 0.000 1.192 57 Y HN 0.828 nan 8.280 nan 0.000 0.458 58 G N 2.497 111.458 108.800 0.269 0.000 2.574 58 G HA2 0.768 4.728 3.960 0.000 0.000 0.299 58 G HA3 0.768 4.728 3.960 0.000 0.000 0.299 58 G C -1.844 173.203 174.900 0.245 0.000 1.298 58 G CA -1.068 44.235 45.100 0.338 0.000 0.952 58 G HN 0.576 nan 8.290 nan 0.000 0.477 59 R N -0.420 120.291 120.500 0.350 0.000 2.668 59 R HA 0.718 5.059 4.340 0.000 0.000 0.272 59 R C -1.574 174.878 176.300 0.254 0.000 1.019 59 R CA -0.607 55.670 56.100 0.295 0.000 0.894 59 R CB 2.094 32.692 30.300 0.497 0.000 1.228 59 R HN 1.034 nan 8.270 nan 0.000 0.460 60 A N 1.635 124.612 122.820 0.263 0.000 2.459 60 A HA 0.567 4.887 4.320 0.000 0.000 0.296 60 A C -0.981 176.772 177.584 0.281 0.000 1.039 60 A CA -0.527 51.658 52.037 0.247 0.000 0.698 60 A CB 1.786 20.893 19.000 0.179 0.000 1.261 60 A HN 0.787 nan 8.150 nan 0.000 0.405 61 T N -1.837 112.907 114.554 0.317 0.000 2.930 61 T HA 0.765 5.115 4.350 0.000 0.000 0.290 61 T C -0.512 174.287 174.700 0.165 0.000 1.052 61 T CA -0.734 61.503 62.100 0.229 0.000 1.017 61 T CB 1.505 70.489 68.868 0.192 0.000 1.137 61 T HN 1.022 nan 8.240 nan 0.000 0.511 62 c N 1.231 119.918 118.600 0.145 0.000 2.783 62 c HA 0.617 5.187 4.570 0.000 0.000 0.312 62 c C -0.074 174.155 174.090 0.231 0.000 1.182 62 c CA -1.026 55.377 56.329 0.122 0.000 1.432 62 c CB 1.808 44.277 42.510 -0.069 0.000 1.933 62 c HN 1.186 nan 8.230 nan 0.000 0.473 63 K N 2.055 122.554 120.400 0.165 0.000 2.430 63 K HA -0.029 4.291 4.320 0.000 0.000 0.280 63 K C 1.168 177.881 176.600 0.188 0.000 1.063 63 K CA 0.594 56.961 56.287 0.133 0.000 1.071 63 K CB 0.468 33.016 32.500 0.080 0.000 0.899 63 K HN 0.708 nan 8.250 nan 0.000 0.473 64 Q N 1.302 121.136 119.800 0.058 0.000 2.368 64 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 64 Q C 1.309 177.196 176.000 -0.188 0.000 0.982 64 Q CA 1.713 57.406 55.803 -0.183 0.000 0.884 64 Q CB 0.090 28.710 28.738 -0.196 0.000 0.933 64 Q HN 0.751 nan 8.270 nan 0.000 0.460 65 S N -0.188 115.492 115.700 -0.033 0.000 2.575 65 S HA 0.128 4.598 4.470 0.000 0.000 0.215 65 S C 0.860 175.480 174.600 0.033 0.000 0.966 65 S CA -0.514 57.673 58.200 -0.022 0.000 0.911 65 S CB -0.392 62.800 63.200 -0.013 0.000 0.780 65 S HN 0.369 nan 8.310 nan 0.000 0.514 66 I N 0.403 121.043 120.570 0.116 0.000 2.664 66 I HA 0.632 4.802 4.170 0.000 0.000 0.308 66 I C 0.262 176.487 176.117 0.180 0.000 0.984 66 I CA -1.035 60.339 61.300 0.123 0.000 1.213 66 I CB 1.548 39.608 38.000 0.100 0.000 1.379 66 I HN 0.126 nan 8.210 nan 0.000 0.501 67 S N 3.011 118.771 115.700 0.100 0.000 2.576 67 S HA 0.088 4.558 4.470 0.000 0.000 0.272 67 S C 0.724 175.352 174.600 0.046 0.000 1.352 67 S CA -0.243 58.010 58.200 0.089 0.000 1.021 67 S CB 1.229 64.456 63.200 0.044 0.000 0.887 67 S HN 0.839 nan 8.310 nan 0.000 0.542 68 Q N 1.003 120.803 119.800 0.001 0.000 2.084 68 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 68 Q C 2.619 178.469 176.000 -0.251 0.000 0.978 68 Q CA 1.826 57.469 55.803 -0.266 0.000 0.844 68 Q CB -0.389 28.138 28.738 -0.352 0.000 0.898 68 Q HN 0.998 nan 8.270 nan 0.000 0.426 69 S N 0.647 116.298 115.700 -0.082 0.000 2.368 69 S HA -0.204 4.266 4.470 0.000 0.000 0.224 69 S C 1.640 176.215 174.600 -0.042 0.000 1.029 69 S CA 1.528 59.711 58.200 -0.028 0.000 0.988 69 S CB -0.277 62.940 63.200 0.027 0.000 0.838 69 S HN 0.266 nan 8.310 nan 0.000 0.462 70 D N 0.809 121.188 120.400 -0.034 0.000 2.178 70 D HA -0.103 4.538 4.640 0.000 0.000 0.201 70 D C 2.139 178.407 176.300 -0.055 0.000 0.980 70 D CA 1.156 55.142 54.000 -0.024 0.000 0.842 70 D CB -0.726 40.075 40.800 0.002 0.000 0.948 70 D HN 0.529 nan 8.370 nan 0.000 0.472 71 c N -0.415 118.110 118.600 -0.126 0.000 2.440 71 c HA -0.042 4.528 4.570 0.000 0.000 0.278 71 c C 2.550 176.541 174.090 -0.165 0.000 1.295 71 c CA 1.604 57.814 56.329 -0.198 0.000 1.738 71 c CB -1.238 40.989 42.510 -0.472 0.000 1.987 71 c HN 0.321 nan 8.230 nan 0.000 0.492 72 T N 0.559 115.019 114.554 -0.156 0.000 3.055 72 T HA 0.096 4.446 4.350 0.000 0.000 0.265 72 T C 1.955 176.636 174.700 -0.031 0.000 1.111 72 T CA 1.137 63.187 62.100 -0.083 0.000 1.118 72 T CB -0.248 68.594 68.868 -0.044 0.000 0.909 72 T HN 0.682 nan 8.240 nan 0.000 0.501 73 A N 0.290 123.093 122.820 -0.029 0.000 1.930 73 A HA -0.032 4.288 4.320 0.000 0.000 0.215 73 A C 2.595 180.180 177.584 0.001 0.000 1.176 73 A CA 0.926 52.960 52.037 -0.005 0.000 0.632 73 A CB -1.211 17.788 19.000 -0.002 0.000 0.819 73 A HN 0.602 nan 8.150 nan 0.000 0.445 74 c N -0.480 118.116 118.600 -0.007 0.000 2.446 74 c HA 0.059 4.630 4.570 0.000 0.000 0.277 74 c C 2.594 176.691 174.090 0.012 0.000 1.275 74 c CA 1.050 57.383 56.329 0.007 0.000 1.727 74 c CB -1.476 41.038 42.510 0.006 0.000 2.010 74 c HN 0.574 nan 8.230 nan 0.000 0.486 75 L N 0.785 122.008 121.223 -0.001 0.000 2.056 75 L HA -0.078 4.263 4.340 0.000 0.000 0.207 75 L C 2.811 179.693 176.870 0.021 0.000 1.078 75 L CA 1.766 56.611 54.840 0.009 0.000 0.749 75 L CB -0.714 41.346 42.059 0.002 0.000 0.901 75 L HN 0.303 nan 8.230 nan 0.000 0.433 76 S N -0.005 115.707 115.700 0.020 0.000 2.370 76 S HA -0.213 4.257 4.470 0.000 0.000 0.226 76 S C 1.816 176.438 174.600 0.037 0.000 1.033 76 S CA 1.595 59.813 58.200 0.030 0.000 1.011 76 S CB -0.565 62.650 63.200 0.025 0.000 0.852 76 S HN 0.487 nan 8.310 nan 0.000 0.457 77 N N 1.450 120.170 118.700 0.032 0.000 2.166 77 N HA -0.077 4.664 4.740 0.000 0.000 0.186 77 N C 1.777 177.315 175.510 0.048 0.000 1.019 77 N CA 1.006 54.079 53.050 0.039 0.000 0.856 77 N CB -0.255 38.254 38.487 0.036 0.000 0.993 77 N HN 0.413 nan 8.380 nan 0.000 0.426 78 L N 0.649 121.897 121.223 0.041 0.000 2.131 78 L HA -0.037 4.303 4.340 0.000 0.000 0.206 78 L C 2.225 179.114 176.870 0.031 0.000 1.087 78 L CA 0.454 55.316 54.840 0.037 0.000 0.767 78 L CB -0.054 42.016 42.059 0.018 0.000 0.917 78 L HN -0.058 nan 8.230 nan 0.000 0.441 79 V N 0.317 120.257 119.914 0.043 0.000 2.490 79 V HA -0.256 3.864 4.120 0.000 0.000 0.250 79 V C 2.051 178.232 176.094 0.145 0.000 1.061 79 V CA 1.575 63.919 62.300 0.073 0.000 1.064 79 V CB -0.755 31.118 31.823 0.084 0.000 0.670 79 V HN 0.517 nan 8.190 nan 0.000 0.461 80 N N -0.244 118.522 118.700 0.111 0.000 2.459 80 N HA -0.040 4.700 4.740 0.000 0.000 0.181 80 N C 1.896 177.482 175.510 0.127 0.000 1.046 80 N CA 0.978 54.100 53.050 0.120 0.000 0.904 80 N CB -0.037 38.493 38.487 0.073 0.000 0.964 80 N HN 0.472 nan 8.380 nan 0.000 0.444 81 R N -0.404 120.155 120.500 0.098 0.000 2.342 81 R HA 0.275 4.616 4.340 0.000 0.000 0.204 81 R C 1.922 178.251 176.300 0.048 0.000 0.882 81 R CA -0.169 55.972 56.100 0.070 0.000 1.041 81 R CB 0.229 30.557 30.300 0.047 0.000 1.188 81 R HN 0.088 nan 8.270 nan 0.000 0.598 82 I N 0.736 121.304 120.570 -0.004 0.000 2.423 82 I HA -0.271 3.899 4.170 0.000 0.000 0.254 82 I C 1.107 177.130 176.117 -0.158 0.000 1.151 82 I CA 1.480 62.711 61.300 -0.115 0.000 1.421 82 I CB 0.076 37.946 38.000 -0.216 0.000 1.079 82 I HN 0.048 nan 8.210 nan 0.000 0.431 83 F N -0.336 119.658 119.950 0.072 0.000 2.293 83 F HA -0.128 4.399 4.527 0.000 0.000 0.297 83 F C 2.828 178.650 175.800 0.036 0.000 1.089 83 F CA 1.360 59.402 58.000 0.070 0.000 1.377 83 F CB -0.769 38.260 39.000 0.048 0.000 1.051 83 F HN 0.044 nan 8.300 nan 0.000 0.511 84 S N 0.376 116.177 115.700 0.169 0.000 2.348 84 S HA -0.098 4.372 4.470 0.000 0.000 0.219 84 S C 2.169 176.773 174.600 0.008 0.000 1.033 84 S CA 0.960 59.204 58.200 0.073 0.000 0.974 84 S CB -0.485 62.739 63.200 0.039 0.000 0.868 84 S HN 0.275 nan 8.310 nan 0.000 0.459 85 I N 0.672 121.222 120.570 -0.033 0.000 2.300 85 I HA -0.230 3.940 4.170 0.000 0.000 0.252 85 I C 1.532 177.615 176.117 -0.056 0.000 1.119 85 I CA 0.925 62.166 61.300 -0.099 0.000 1.384 85 I CB -0.272 37.674 38.000 -0.090 0.000 1.062 85 I HN 0.412 nan 8.210 nan 0.000 0.426 86 c N -0.203 118.386 118.600 -0.018 0.000 3.525 86 c HA 0.272 4.842 4.570 0.000 0.000 0.289 86 c C 0.860 174.969 174.090 0.031 0.000 1.496 86 c CA -0.558 55.766 56.329 -0.009 0.000 1.804 86 c CB -1.389 41.094 42.510 -0.044 0.000 2.708 86 c HN 0.634 nan 8.230 nan 0.000 0.642 87 N N 3.308 122.041 118.700 0.056 0.000 2.671 87 N HA -0.185 4.555 4.740 0.000 0.000 0.261 87 N C -0.247 175.335 175.510 0.121 0.000 1.053 87 N CA 0.900 53.996 53.050 0.078 0.000 0.732 87 N CB -1.434 37.080 38.487 0.044 0.000 0.887 87 N HN 0.616 nan 8.380 nan 0.000 0.546 88 N N -2.978 115.846 118.700 0.207 0.000 2.721 88 N HA -0.231 4.510 4.740 0.000 0.000 0.249 88 N C 0.085 175.738 175.510 0.238 0.000 1.072 88 N CA 1.229 54.446 53.050 0.278 0.000 0.710 88 N CB -1.569 37.033 38.487 0.191 0.000 0.993 88 N HN 0.764 nan 8.380 nan 0.000 0.547 89 A N 0.560 123.500 122.820 0.200 0.000 2.406 89 A HA 0.393 4.713 4.320 0.000 0.000 0.243 89 A C 1.791 179.523 177.584 0.247 0.000 1.082 89 A CA 0.021 52.146 52.037 0.146 0.000 0.786 89 A CB 0.166 19.193 19.000 0.046 0.000 1.029 89 A HN 0.450 nan 8.150 nan 0.000 0.495 90 I N -1.225 119.443 120.570 0.163 0.000 3.444 90 I HA 0.422 4.592 4.170 0.000 0.000 0.287 90 I C 0.691 176.954 176.117 0.243 0.000 1.302 90 I CA 0.540 61.949 61.300 0.180 0.000 1.368 90 I CB -0.403 37.582 38.000 -0.026 0.000 1.048 90 I HN 0.531 nan 8.210 nan 0.000 0.487 91 G N 0.674 109.529 108.800 0.091 0.000 2.733 91 G HA2 0.735 4.695 3.960 0.000 0.000 0.297 91 G HA3 0.735 4.695 3.960 0.000 0.000 0.297 91 G C -1.802 172.832 174.900 -0.443 0.000 1.452 91 G CA -0.116 44.871 45.100 -0.187 0.000 0.940 91 G HN 0.458 nan 8.290 nan 0.000 0.547 92 A N 1.427 123.764 122.820 -0.804 0.000 2.589 92 A HA 0.908 5.229 4.320 0.000 0.000 0.296 92 A C -0.821 176.433 177.584 -0.549 0.000 1.062 92 A CA -0.811 50.858 52.037 -0.614 0.000 0.686 92 A CB 1.698 20.314 19.000 -0.640 0.000 1.282 92 A HN 0.732 nan 8.150 nan 0.000 0.404 93 R N 0.436 120.738 120.500 -0.331 0.000 2.534 93 R HA 0.683 5.024 4.340 0.000 0.000 0.301 93 R C -1.554 174.628 176.300 -0.198 0.000 0.961 93 R CA -0.612 55.318 56.100 -0.284 0.000 0.871 93 R CB 2.343 32.612 30.300 -0.052 0.000 1.170 93 R HN 0.457 nan 8.270 nan 0.000 0.446 94 V N 2.733 122.464 119.914 -0.305 0.000 2.623 94 V HA 0.261 4.381 4.120 0.000 0.000 0.304 94 V C -0.880 175.146 176.094 -0.112 0.000 1.054 94 V CA -0.859 61.370 62.300 -0.119 0.000 0.882 94 V CB 1.939 33.750 31.823 -0.020 0.000 1.002 94 V HN 0.626 nan 8.190 nan 0.000 0.424 95 Q N 4.004 123.783 119.800 -0.035 0.000 2.325 95 Q HA 0.712 5.053 4.340 0.000 0.000 0.262 95 Q C -1.410 174.518 176.000 -0.119 0.000 0.968 95 Q CA -0.141 55.700 55.803 0.064 0.000 0.877 95 Q CB 1.590 30.380 28.738 0.087 0.000 1.253 95 Q HN 0.736 nan 8.270 nan 0.000 0.448 96 L N 3.239 124.453 121.223 -0.015 0.000 2.365 96 L HA 0.424 4.765 4.340 0.000 0.000 0.267 96 L C 1.103 177.969 176.870 -0.006 0.000 1.033 96 L CA -0.920 53.907 54.840 -0.023 0.000 0.802 96 L CB 1.108 43.189 42.059 0.036 0.000 1.267 96 L HN 0.525 nan 8.230 nan 0.000 0.457 97 V N -0.112 119.799 119.914 -0.005 0.000 2.380 97 V HA -0.253 3.867 4.120 0.000 0.000 0.251 97 V C 0.989 177.095 176.094 0.020 0.000 1.063 97 V CA 1.906 64.207 62.300 0.001 0.000 1.055 97 V CB -0.424 31.403 31.823 0.007 0.000 0.657 97 V HN 0.764 nan 8.190 nan 0.000 0.455 98 D N -1.469 118.951 120.400 0.033 0.000 2.433 98 D HA 0.244 4.884 4.640 0.000 0.000 0.211 98 D C 0.126 176.463 176.300 0.062 0.000 1.114 98 D CA 0.713 54.740 54.000 0.045 0.000 0.837 98 D CB 0.538 41.362 40.800 0.039 0.000 0.984 98 D HN 0.667 nan 8.370 nan 0.000 0.505 99 c N -1.599 117.047 118.600 0.076 0.000 3.275 99 c HA 0.749 5.319 4.570 0.000 0.000 0.345 99 c C -1.583 172.608 174.090 0.169 0.000 1.257 99 c CA -1.579 54.815 56.329 0.108 0.000 1.203 99 c CB 0.436 42.980 42.510 0.058 0.000 1.492 99 c HN 0.049 nan 8.230 nan 0.000 0.484 100 F N 1.451 121.408 119.950 0.012 0.000 2.591 100 F HA 0.880 5.407 4.527 0.000 0.000 0.309 100 F C -1.651 174.169 175.800 0.033 0.000 1.098 100 F CA -0.886 57.118 58.000 0.007 0.000 0.937 100 F CB 1.274 40.275 39.000 0.002 0.000 1.250 100 F HN 0.684 nan 8.300 nan 0.000 0.447 101 I N 4.657 124.763 120.570 -0.773 0.000 2.466 101 I HA 0.399 4.570 4.170 0.000 0.000 0.289 101 I C -0.849 174.673 176.117 -0.991 0.000 1.026 101 I CA -0.254 60.688 61.300 -0.596 0.000 1.078 101 I CB 2.003 39.864 38.000 -0.231 0.000 1.249 101 I HN 0.677 nan 8.210 nan 0.000 0.429 102 Q N 5.545 125.012 119.800 -0.554 0.000 2.345 102 Q HA 0.651 4.992 4.340 0.000 0.000 0.268 102 Q C -1.916 174.099 176.000 0.025 0.000 1.054 102 Q CA -0.770 54.825 55.803 -0.346 0.000 0.835 102 Q CB 2.495 31.135 28.738 -0.163 0.000 1.339 102 Q HN 0.578 nan 8.270 nan 0.000 0.447 103 Y N -0.005 120.231 120.300 -0.107 0.000 2.544 103 Y HA 0.712 5.262 4.550 0.000 0.000 0.342 103 Y C -1.555 174.401 175.900 0.092 0.000 1.062 103 Y CA -0.943 57.228 58.100 0.119 0.000 1.023 103 Y CB 1.706 40.224 38.460 0.097 0.000 1.308 103 Y HN 0.550 nan 8.280 nan 0.000 0.457 104 E N 1.897 122.471 120.200 0.623 0.000 2.430 104 E HA 0.192 4.542 4.350 0.000 0.000 0.279 104 E C -0.978 175.975 176.600 0.589 0.000 1.003 104 E CA -0.832 55.845 56.400 0.462 0.000 0.801 104 E CB 2.207 32.087 29.700 0.300 0.000 1.313 104 E HN 0.908 nan 8.360 nan 0.000 0.459 105 Q N 0.361 120.382 119.800 0.369 0.000 2.365 105 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 105 Q C -0.117 176.132 176.000 0.415 0.000 0.929 105 Q CA 0.535 56.520 55.803 0.303 0.000 0.948 105 Q CB 0.403 29.110 28.738 -0.051 0.000 1.043 105 Q HN 0.065 nan 8.270 nan 0.000 0.505 106 R N 0.043 120.791 120.500 0.414 0.000 2.725 106 R HA 0.275 4.616 4.340 0.000 0.000 0.277 106 R C -0.638 175.473 176.300 -0.314 0.000 0.987 106 R CA -0.488 55.665 56.100 0.089 0.000 0.901 106 R CB 1.772 32.106 30.300 0.057 0.000 1.207 106 R HN 0.045 nan 8.270 nan 0.000 0.463 107 S N 1.883 116.926 115.700 -1.095 0.000 2.549 107 S HA 0.386 4.856 4.470 0.000 0.000 0.283 107 S C -0.120 174.285 174.600 -0.325 0.000 1.320 107 S CA -0.429 57.129 58.200 -1.070 0.000 1.058 107 S CB 0.052 62.701 63.200 -0.918 0.000 0.882 107 S HN 0.441 nan 8.310 nan 0.000 0.498 108 F N 0.000 119.843 119.950 -0.178 0.000 2.286 108 F HA 0.000 4.527 4.527 0.001 0.000 0.279 108 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 108 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574