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 1lji_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 2 V N 4.821 124.716 119.914 -0.031 0.000 2.334 2 V HA 0.432 4.550 4.120 -0.003 0.000 0.281 2 V C -0.510 175.605 176.094 0.036 0.000 1.016 2 V CA -0.616 61.733 62.300 0.082 0.000 0.832 2 V CB 0.522 32.397 31.823 0.087 0.000 0.999 2 V HN 0.560 nan 8.190 nan 0.000 0.439 3 F N 2.677 122.649 119.950 0.036 0.000 2.418 3 F HA 0.541 5.066 4.527 -0.003 0.000 0.341 3 F C 1.352 177.088 175.800 -0.107 0.000 1.120 3 F CA 0.506 58.465 58.000 -0.069 0.000 1.232 3 F CB 0.796 39.690 39.000 -0.176 0.000 1.175 3 F HN 0.542 nan 8.300 nan 0.000 0.569 4 G N 1.947 110.785 108.800 0.064 0.000 2.572 4 G HA2 0.192 4.151 3.960 -0.003 0.000 0.261 4 G HA3 0.192 4.151 3.960 -0.003 0.000 0.261 4 G C 0.796 175.590 174.900 -0.176 0.000 1.197 4 G CA -0.579 44.525 45.100 0.008 0.000 0.870 4 G HN 0.778 nan 8.290 nan 0.000 0.548 5 R N -0.203 120.200 120.500 -0.161 0.000 2.080 5 R HA -0.128 4.211 4.340 -0.003 0.000 0.236 5 R C 2.390 178.576 176.300 -0.190 0.000 1.137 5 R CA 2.203 58.127 56.100 -0.294 0.000 0.943 5 R CB -0.587 29.773 30.300 0.100 0.000 0.846 5 R HN 0.545 nan 8.270 nan 0.000 0.431 6 C N 0.393 119.657 119.300 -0.059 0.000 2.450 6 C HA -0.009 4.449 4.460 -0.003 0.000 0.279 6 C C 2.496 177.469 174.990 -0.029 0.000 1.335 6 C CA 0.641 59.644 59.018 -0.026 0.000 1.749 6 C CB -0.709 27.034 27.740 0.005 0.000 1.963 6 C HN 0.655 nan 8.230 nan 0.000 0.501 7 E N 0.802 120.997 120.200 -0.008 0.000 2.110 7 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 7 E C 2.026 178.675 176.600 0.081 0.000 0.988 7 E CA 1.146 57.588 56.400 0.069 0.000 0.804 7 E CB -0.160 29.611 29.700 0.118 0.000 0.745 7 E HN 0.536 nan 8.360 nan 0.000 0.458 8 L N 0.692 121.867 121.223 -0.079 0.000 2.072 8 L HA 0.032 4.370 4.340 -0.003 0.000 0.205 8 L C 2.299 179.009 176.870 -0.267 0.000 1.079 8 L CA 1.961 56.573 54.840 -0.380 0.000 0.752 8 L CB -0.664 40.997 42.059 -0.664 0.000 0.906 8 L HN 0.174 nan 8.230 nan 0.000 0.436 9 A N -0.134 122.583 122.820 -0.172 0.000 1.883 9 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 9 A C 2.474 180.025 177.584 -0.055 0.000 1.186 9 A CA 2.167 54.156 52.037 -0.080 0.000 0.624 9 A CB -1.316 17.674 19.000 -0.016 0.000 0.822 9 A HN 0.585 nan 8.150 nan 0.000 0.444 10 A N -0.228 122.572 122.820 -0.034 0.000 1.883 10 A HA 0.110 4.428 4.320 -0.003 0.000 0.217 10 A C 2.547 180.129 177.584 -0.004 0.000 1.186 10 A CA 2.403 54.435 52.037 -0.008 0.000 0.624 10 A CB -1.152 17.855 19.000 0.012 0.000 0.822 10 A HN 1.179 nan 8.150 nan 0.000 0.444 11 A N -0.636 122.179 122.820 -0.009 0.000 1.908 11 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 11 A C 2.281 179.888 177.584 0.038 0.000 1.181 11 A CA 1.930 53.986 52.037 0.032 0.000 0.627 11 A CB -0.546 18.430 19.000 -0.040 0.000 0.818 11 A HN 0.561 nan 8.150 nan 0.000 0.445 12 M N -1.115 118.418 119.600 -0.112 0.000 2.156 12 M HA -0.105 4.373 4.480 -0.003 0.000 0.264 12 M C 2.276 178.514 176.300 -0.103 0.000 1.067 12 M CA 1.949 57.152 55.300 -0.161 0.000 1.131 12 M CB -0.325 32.145 32.600 -0.215 0.000 1.368 12 M HN 0.469 nan 8.290 nan 0.000 0.416 13 K N 0.763 121.126 120.400 -0.062 0.000 2.097 13 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 13 K C 2.102 178.674 176.600 -0.046 0.000 1.049 13 K CA 1.394 57.655 56.287 -0.044 0.000 0.933 13 K CB -0.093 32.399 32.500 -0.014 0.000 0.717 13 K HN 0.132 nan 8.250 nan 0.000 0.442 14 R N -0.523 119.957 120.500 -0.032 0.000 2.152 14 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 14 R C 0.824 177.008 176.300 -0.193 0.000 1.117 14 R CA 1.597 57.645 56.100 -0.087 0.000 0.981 14 R CB -0.077 30.182 30.300 -0.068 0.000 0.870 14 R HN 0.378 nan 8.270 nan 0.000 0.451 15 H N -1.545 117.438 119.070 -0.145 0.000 2.517 15 H HA 0.256 4.810 4.556 -0.003 0.000 0.282 15 H C 0.619 175.812 175.328 -0.224 0.000 1.023 15 H CA 0.633 56.573 56.048 -0.180 0.000 1.169 15 H CB 1.049 30.679 29.762 -0.219 0.000 1.454 15 H HN 0.472 nan 8.280 nan 0.000 0.556 16 G N 0.639 109.373 108.800 -0.110 0.000 2.160 16 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.244 16 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.244 16 G C 0.864 175.650 174.900 -0.189 0.000 1.022 16 G CA 0.459 45.492 45.100 -0.111 0.000 0.741 16 G HN 0.463 nan 8.290 nan 0.000 0.508 17 L N -0.437 120.601 121.223 -0.309 0.000 2.375 17 L HA 0.163 4.501 4.340 -0.003 0.000 0.215 17 L C 1.381 178.123 176.870 -0.213 0.000 1.108 17 L CA 0.365 54.860 54.840 -0.575 0.000 0.830 17 L CB 0.013 41.460 42.059 -1.020 0.000 0.959 17 L HN 0.296 nan 8.230 nan 0.000 0.457 18 D N 1.200 121.582 120.400 -0.030 0.000 2.389 18 D HA -0.046 4.593 4.640 -0.003 0.000 0.263 18 D C 0.450 176.859 176.300 0.182 0.000 1.255 18 D CA 0.663 54.739 54.000 0.127 0.000 0.914 18 D CB -0.122 40.729 40.800 0.084 0.000 1.116 18 D HN 0.199 nan 8.370 nan 0.000 0.502 19 N N 1.508 120.378 118.700 0.283 0.000 2.948 19 N HA -0.311 4.428 4.740 -0.003 0.000 0.239 19 N C -0.743 174.918 175.510 0.252 0.000 0.954 19 N CA 0.117 53.306 53.050 0.231 0.000 0.941 19 N CB -1.416 37.147 38.487 0.126 0.000 1.101 19 N HN 0.484 nan 8.380 nan 0.000 0.579 20 Y N 2.468 122.902 120.300 0.223 0.000 2.632 20 Y HA -0.001 4.547 4.550 -0.003 0.000 0.329 20 Y C 1.130 177.226 175.900 0.327 0.000 1.174 20 Y CA 0.537 58.748 58.100 0.186 0.000 1.469 20 Y CB 0.363 38.853 38.460 0.051 0.000 1.242 20 Y HN 0.023 nan 8.280 nan 0.000 0.540 21 R N 3.606 123.952 120.500 -0.257 0.000 3.863 21 R HA -0.216 4.123 4.340 -0.003 0.000 0.313 21 R C 0.978 177.255 176.300 -0.039 0.000 1.202 21 R CA 1.037 57.081 56.100 -0.093 0.000 0.852 21 R CB -2.289 28.086 30.300 0.125 0.000 1.292 21 R HN 1.491 nan 8.270 nan 0.000 0.519 22 G N -1.365 107.409 108.800 -0.043 0.000 2.141 22 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.242 22 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.242 22 G C -0.323 174.437 174.900 -0.233 0.000 0.982 22 G CA 0.390 45.395 45.100 -0.157 0.000 0.662 22 G HN 0.344 nan 8.290 nan 0.000 0.527 23 Y N 2.244 122.640 120.300 0.160 0.000 2.385 23 Y HA 0.542 5.091 4.550 -0.003 0.000 0.341 23 Y C 1.172 177.234 175.900 0.270 0.000 0.965 23 Y CA -0.425 57.756 58.100 0.134 0.000 1.180 23 Y CB 1.177 39.608 38.460 -0.048 0.000 1.139 23 Y HN 0.395 nan 8.280 nan 0.000 0.502 24 S N 2.382 118.258 115.700 0.292 0.000 2.569 24 S HA -0.049 4.420 4.470 -0.003 0.000 0.274 24 S C 1.239 176.065 174.600 0.376 0.000 1.353 24 S CA -0.691 57.675 58.200 0.277 0.000 1.023 24 S CB 0.712 64.029 63.200 0.195 0.000 0.876 24 S HN 0.766 nan 8.310 nan 0.000 0.540 25 L N 3.260 124.682 121.223 0.332 0.000 2.043 25 L HA 0.029 4.367 4.340 -0.003 0.000 0.212 25 L C 2.484 179.535 176.870 0.302 0.000 1.075 25 L CA 2.550 57.594 54.840 0.339 0.000 0.752 25 L CB -1.618 40.553 42.059 0.186 0.000 0.891 25 L HN 1.023 nan 8.230 nan 0.000 0.432 26 G N -0.719 108.233 108.800 0.254 0.000 2.505 26 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.220 26 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.220 26 G C 1.522 176.552 174.900 0.216 0.000 1.145 26 G CA 1.002 46.267 45.100 0.275 0.000 0.761 26 G HN 0.503 nan 8.290 nan 0.000 0.571 27 N N 0.287 119.094 118.700 0.179 0.000 2.069 27 N HA -0.126 4.612 4.740 -0.003 0.000 0.191 27 N C 2.005 177.424 175.510 -0.152 0.000 1.031 27 N CA 1.433 54.537 53.050 0.091 0.000 0.852 27 N CB -0.339 38.153 38.487 0.009 0.000 1.018 27 N HN 0.619 nan 8.380 nan 0.000 0.423 28 W N 1.092 122.357 121.300 -0.058 0.000 2.381 28 W HA -0.020 4.638 4.660 -0.003 0.000 0.301 28 W C 2.382 178.780 176.519 -0.201 0.000 1.205 28 W CA 0.068 57.282 57.345 -0.218 0.000 1.285 28 W CB -0.815 28.515 29.460 -0.216 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.419 119.548 119.914 0.088 0.000 2.427 29 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 29 V C 2.164 178.140 176.094 -0.198 0.000 1.051 29 V CA 1.722 64.031 62.300 0.016 0.000 1.048 29 V CB -1.141 30.746 31.823 0.106 0.000 0.666 29 V HN 0.430 nan 8.190 nan 0.000 0.456 30 c N 0.277 118.629 118.600 -0.414 0.000 2.446 30 c HA -0.049 4.519 4.570 -0.003 0.000 0.277 30 c C 3.084 176.909 174.090 -0.443 0.000 1.275 30 c CA 0.793 56.584 56.329 -0.896 0.000 1.727 30 c CB -1.156 40.944 42.510 -0.683 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.486 31 A N 0.379 123.098 122.820 -0.167 0.000 1.902 31 A HA 0.077 4.396 4.320 -0.003 0.000 0.217 31 A C 2.464 179.932 177.584 -0.194 0.000 1.181 31 A CA 2.241 54.215 52.037 -0.105 0.000 0.623 31 A CB -1.169 17.642 19.000 -0.316 0.000 0.818 31 A HN 0.815 nan 8.150 nan 0.000 0.443 32 A N -0.566 122.133 122.820 -0.202 0.000 1.933 32 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 32 A C 2.163 179.603 177.584 -0.241 0.000 1.175 32 A CA 1.963 53.929 52.037 -0.118 0.000 0.628 32 A CB -0.391 18.623 19.000 0.023 0.000 0.814 32 A HN 0.349 nan 8.150 nan 0.000 0.444 33 K N -0.695 119.384 120.400 -0.535 0.000 2.057 33 K HA -0.106 4.213 4.320 -0.003 0.000 0.207 33 K C 1.360 177.400 176.600 -0.932 0.000 1.049 33 K CA 1.543 57.103 56.287 -1.212 0.000 0.931 33 K CB -0.439 31.094 32.500 -1.612 0.000 0.714 33 K HN 0.451 nan 8.250 nan 0.000 0.440 34 F N 1.185 120.927 119.950 -0.347 0.000 2.664 34 F HA 0.111 4.637 4.527 -0.003 0.000 0.296 34 F C 2.238 177.969 175.800 -0.115 0.000 1.125 34 F CA 0.323 58.200 58.000 -0.204 0.000 1.444 34 F CB 0.055 38.955 39.000 -0.166 0.000 1.114 34 F HN 0.004 nan 8.300 nan 0.000 0.576 35 E N -0.200 120.010 120.200 0.017 0.000 2.086 35 E HA -0.043 4.305 4.350 -0.003 0.000 0.190 35 E C 1.866 178.476 176.600 0.017 0.000 0.975 35 E CA 1.577 58.011 56.400 0.055 0.000 0.813 35 E CB -0.206 29.532 29.700 0.064 0.000 0.768 35 E HN 0.374 nan 8.360 nan 0.000 0.457 36 S N -0.848 114.825 115.700 -0.045 0.000 2.817 36 S HA 0.105 4.574 4.470 -0.003 0.000 0.262 36 S C 0.341 174.891 174.600 -0.084 0.000 1.051 36 S CA 0.170 58.354 58.200 -0.027 0.000 1.185 36 S CB 0.132 63.347 63.200 0.025 0.000 1.152 36 S HN 0.085 nan 8.310 nan 0.000 0.653 37 N N 1.278 119.827 118.700 -0.252 0.000 2.735 37 N HA -0.220 4.519 4.740 -0.003 0.000 0.248 37 N C -0.416 174.935 175.510 -0.265 0.000 1.083 37 N CA 0.911 53.708 53.050 -0.422 0.000 0.703 37 N CB -2.335 36.027 38.487 -0.208 0.000 1.005 37 N HN 0.579 nan 8.380 nan 0.000 0.550 38 F N -4.040 115.885 119.950 -0.043 0.000 2.953 38 F HA -0.275 4.251 4.527 -0.003 0.000 0.292 38 F C 0.797 176.662 175.800 0.108 0.000 0.747 38 F CA 0.719 58.733 58.000 0.023 0.000 1.222 38 F CB -2.165 36.873 39.000 0.064 0.000 1.457 38 F HN 0.444 nan 8.300 nan 0.000 0.383 39 N N 1.011 119.837 118.700 0.210 0.000 2.439 39 N HA 0.277 5.016 4.740 -0.003 0.000 0.249 39 N C 1.193 176.797 175.510 0.157 0.000 1.003 39 N CA 0.634 53.783 53.050 0.165 0.000 0.942 39 N CB 1.183 39.727 38.487 0.094 0.000 1.115 39 N HN 0.225 nan 8.380 nan 0.000 0.505 40 T N 0.561 115.227 114.554 0.187 0.000 3.007 40 T HA -0.082 4.266 4.350 -0.003 0.000 0.270 40 T C 0.918 175.691 174.700 0.123 0.000 1.107 40 T CA 1.008 63.207 62.100 0.164 0.000 1.118 40 T CB 0.019 69.005 68.868 0.196 0.000 0.889 40 T HN 0.462 nan 8.240 nan 0.000 0.506 41 Q N 0.828 120.690 119.800 0.103 0.000 2.392 41 Q HA 0.421 4.759 4.340 -0.003 0.000 0.203 41 Q C 1.088 177.138 176.000 0.083 0.000 0.917 41 Q CA 0.223 56.080 55.803 0.091 0.000 0.939 41 Q CB -0.044 28.736 28.738 0.069 0.000 1.063 41 Q HN 0.726 nan 8.270 nan 0.000 0.516 42 A N 2.383 125.248 122.820 0.076 0.000 2.567 42 A HA 0.226 4.544 4.320 -0.003 0.000 0.240 42 A C 0.468 178.068 177.584 0.027 0.000 1.053 42 A CA 0.633 52.699 52.037 0.048 0.000 0.755 42 A CB -0.091 18.936 19.000 0.046 0.000 0.978 42 A HN 0.262 nan 8.150 nan 0.000 0.507 43 T N 0.071 114.609 114.554 -0.026 0.000 2.952 43 T HA 0.592 4.941 4.350 -0.003 0.000 0.305 43 T C -0.956 173.668 174.700 -0.128 0.000 1.064 43 T CA -0.846 61.171 62.100 -0.139 0.000 1.008 43 T CB 1.435 70.197 68.868 -0.177 0.000 1.078 43 T HN 0.670 nan 8.240 nan 0.000 0.459 44 N N 1.135 119.734 118.700 -0.168 0.000 2.410 44 N HA 0.419 5.157 4.740 -0.003 0.000 0.287 44 N C -0.817 174.615 175.510 -0.130 0.000 1.044 44 N CA -0.692 52.296 53.050 -0.103 0.000 0.881 44 N CB 1.420 39.880 38.487 -0.046 0.000 1.405 44 N HN 0.476 nan 8.380 nan 0.000 0.490 45 R N 2.628 123.069 120.500 -0.099 0.000 2.340 45 R HA 0.356 4.695 4.340 -0.003 0.000 0.300 45 R C -0.665 175.605 176.300 -0.050 0.000 1.069 45 R CA -0.204 55.845 56.100 -0.085 0.000 0.984 45 R CB 0.036 30.299 30.300 -0.061 0.000 1.003 45 R HN 0.700 nan 8.270 nan 0.000 0.459 46 N N 0.392 119.066 118.700 -0.044 0.000 2.482 46 N HA 0.104 4.843 4.740 -0.003 0.000 0.279 46 N C 0.757 176.253 175.510 -0.024 0.000 1.182 46 N CA -0.129 52.907 53.050 -0.024 0.000 0.969 46 N CB 1.390 39.867 38.487 -0.017 0.000 1.201 46 N HN 0.511 nan 8.380 nan 0.000 0.523 47 T N -3.143 111.402 114.554 -0.015 0.000 3.118 47 T HA -0.096 4.253 4.350 -0.003 0.000 0.260 47 T C 0.720 175.408 174.700 -0.020 0.000 1.139 47 T CA 0.535 62.626 62.100 -0.014 0.000 1.085 47 T CB -0.170 68.694 68.868 -0.007 0.000 0.934 47 T HN 0.557 nan 8.240 nan 0.000 0.518 48 D N 0.677 121.061 120.400 -0.027 0.000 2.339 48 D HA 0.214 4.853 4.640 -0.003 0.000 0.217 48 D C 1.605 177.869 176.300 -0.059 0.000 1.050 48 D CA 0.486 54.461 54.000 -0.041 0.000 0.856 48 D CB -0.539 40.233 40.800 -0.047 0.000 0.922 48 D HN 0.546 nan 8.370 nan 0.000 0.518 49 G N 0.249 109.018 108.800 -0.050 0.000 2.176 49 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 49 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 49 G C 0.363 175.228 174.900 -0.057 0.000 0.986 49 G CA 0.357 45.426 45.100 -0.051 0.000 0.643 49 G HN 0.798 nan 8.290 nan 0.000 0.522 50 S N -0.691 114.967 115.700 -0.070 0.000 2.745 50 S HA 0.879 5.347 4.470 -0.003 0.000 0.292 50 S C -0.230 174.346 174.600 -0.039 0.000 1.133 50 S CA 0.392 58.555 58.200 -0.061 0.000 0.998 50 S CB 2.562 65.693 63.200 -0.114 0.000 1.087 50 S HN 0.715 nan 8.310 nan 0.000 0.551 51 T N 1.312 115.858 114.554 -0.014 0.000 2.912 51 T HA 0.479 4.827 4.350 -0.003 0.000 0.299 51 T C -1.823 172.778 174.700 -0.166 0.000 1.052 51 T CA -0.751 61.253 62.100 -0.160 0.000 0.996 51 T CB 1.484 70.151 68.868 -0.336 0.000 1.070 51 T HN 0.638 nan 8.240 nan 0.000 0.465 52 D N 1.574 121.842 120.400 -0.220 0.000 2.177 52 D HA 0.428 5.067 4.640 -0.003 0.000 0.247 52 D C -0.899 175.278 176.300 -0.205 0.000 1.063 52 D CA -0.039 53.931 54.000 -0.052 0.000 0.867 52 D CB 1.210 42.029 40.800 0.031 0.000 1.168 52 D HN 0.406 nan 8.370 nan 0.000 0.445 53 Y N 0.154 120.513 120.300 0.098 0.000 2.446 53 Y HA 0.505 5.054 4.550 -0.003 0.000 0.345 53 Y C 1.164 177.115 175.900 0.085 0.000 0.984 53 Y CA -0.472 57.677 58.100 0.083 0.000 1.058 53 Y CB 2.075 40.580 38.460 0.074 0.000 1.220 53 Y HN 0.645 nan 8.280 nan 0.000 0.455 54 G N 1.706 110.643 108.800 0.229 0.000 2.750 54 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.228 54 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.228 54 G C 0.675 175.643 174.900 0.113 0.000 1.367 54 G CA 0.001 45.195 45.100 0.157 0.000 0.871 54 G HN 0.887 nan 8.290 nan 0.000 0.560 55 I N -0.384 120.236 120.570 0.083 0.000 2.399 55 I HA -0.063 4.105 4.170 -0.003 0.000 0.254 55 I C 1.993 178.120 176.117 0.017 0.000 1.146 55 I CA 1.698 63.027 61.300 0.047 0.000 1.412 55 I CB -0.113 37.884 38.000 -0.005 0.000 1.076 55 I HN 0.374 nan 8.210 nan 0.000 0.432 56 L N 0.320 121.569 121.223 0.043 0.000 2.910 56 L HA 0.194 4.533 4.340 -0.003 0.000 0.252 56 L C -0.003 177.025 176.870 0.263 0.000 1.195 56 L CA -0.221 54.650 54.840 0.051 0.000 1.003 56 L CB 0.224 42.281 42.059 -0.003 0.000 1.328 56 L HN 0.165 nan 8.230 nan 0.000 0.540 57 Q N 1.263 121.186 119.800 0.205 0.000 2.437 57 Q HA -0.185 4.153 4.340 -0.003 0.000 0.354 57 Q C -0.191 175.974 176.000 0.274 0.000 1.402 57 Q CA 1.017 56.952 55.803 0.220 0.000 1.020 57 Q CB -1.560 27.296 28.738 0.196 0.000 1.220 57 Q HN 0.507 nan 8.270 nan 0.000 0.368 58 I N 1.069 121.808 120.570 0.282 0.000 2.496 58 I HA 0.060 4.229 4.170 -0.003 0.000 0.285 58 I C 1.323 177.643 176.117 0.338 0.000 1.080 58 I CA -0.035 61.426 61.300 0.268 0.000 1.404 58 I CB 0.567 38.702 38.000 0.225 0.000 1.403 58 I HN 0.180 nan 8.210 nan 0.000 0.539 59 N N 4.040 122.964 118.700 0.374 0.000 2.497 59 N HA -0.013 4.726 4.740 -0.003 0.000 0.271 59 N C 1.054 176.777 175.510 0.356 0.000 1.142 59 N CA -0.044 53.225 53.050 0.364 0.000 0.965 59 N CB 1.190 39.906 38.487 0.381 0.000 1.077 59 N HN 0.737 nan 8.380 nan 0.000 0.462 60 S N 3.441 119.294 115.700 0.255 0.000 2.481 60 S HA -0.087 4.381 4.470 -0.003 0.000 0.231 60 S C 1.715 176.288 174.600 -0.046 0.000 0.996 60 S CA 0.284 58.581 58.200 0.160 0.000 0.942 60 S CB 0.049 63.392 63.200 0.238 0.000 0.768 60 S HN 0.588 nan 8.310 nan 0.000 0.520 61 R N 0.502 120.874 120.500 -0.215 0.000 2.115 61 R HA 0.083 4.422 4.340 -0.003 0.000 0.230 61 R C 1.266 177.121 176.300 -0.740 0.000 1.111 61 R CA 1.646 57.369 56.100 -0.628 0.000 0.976 61 R CB -0.414 29.189 30.300 -1.162 0.000 0.870 61 R HN 0.688 nan 8.270 nan 0.000 0.445 62 W N -3.328 117.822 121.300 -0.250 0.000 2.974 62 W HA 0.157 4.815 4.660 -0.004 0.000 0.250 62 W C 1.082 177.172 176.519 -0.716 0.000 1.074 62 W CA -0.446 56.552 57.345 -0.579 0.000 1.410 62 W CB -0.656 28.252 29.460 -0.919 0.000 0.846 62 W HN 0.061 nan 8.180 nan 0.000 0.680 63 W N 1.192 122.623 121.300 0.218 0.000 2.683 63 W HA 0.124 4.785 4.660 0.001 0.000 0.267 63 W C 1.001 177.562 176.519 0.070 0.000 1.243 63 W CA 0.702 58.125 57.345 0.131 0.000 1.380 63 W CB -0.182 29.352 29.460 0.124 0.000 1.063 63 W HN -0.318 nan 8.180 nan 0.000 0.599 64 C N -0.726 118.698 119.300 0.205 0.000 3.090 64 C HA 0.635 5.093 4.460 -0.003 0.000 0.305 64 C C -0.615 174.380 174.990 0.008 0.000 1.292 64 C CA -1.428 57.641 59.018 0.086 0.000 1.482 64 C CB 0.924 28.692 27.740 0.047 0.000 1.897 64 C HN 0.179 nan 8.230 nan 0.000 0.469 65 N N 0.939 119.621 118.700 -0.029 0.000 2.425 65 N HA 0.461 5.200 4.740 -0.003 0.000 0.268 65 N C 0.042 175.505 175.510 -0.080 0.000 0.991 65 N CA -0.089 52.934 53.050 -0.045 0.000 0.931 65 N CB 0.952 39.419 38.487 -0.034 0.000 1.130 65 N HN 0.848 nan 8.380 nan 0.000 0.493 66 D N 2.226 122.590 120.400 -0.060 0.000 2.479 66 D HA 0.182 4.820 4.640 -0.003 0.000 0.218 66 D C 1.044 177.337 176.300 -0.013 0.000 1.177 66 D CA 0.014 53.979 54.000 -0.058 0.000 0.830 66 D CB -0.490 40.310 40.800 0.001 0.000 1.014 66 D HN 0.701 nan 8.370 nan 0.000 0.503 67 G N 2.287 111.075 108.800 -0.020 0.000 2.200 67 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.267 67 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.267 67 G C 0.791 175.686 174.900 -0.008 0.000 0.993 67 G CA 0.729 45.820 45.100 -0.015 0.000 0.701 67 G HN 0.664 nan 8.290 nan 0.000 0.524 68 R N -1.091 119.409 120.500 -0.000 0.000 2.582 68 R HA 0.335 4.674 4.340 -0.003 0.000 0.453 68 R C -0.625 175.668 176.300 -0.012 0.000 0.969 68 R CA 0.045 56.145 56.100 -0.000 0.000 1.113 68 R CB 0.024 30.334 30.300 0.017 0.000 1.507 68 R HN 0.163 nan 8.270 nan 0.000 0.587 69 T N 2.973 117.508 114.554 -0.030 0.000 2.815 69 T HA 0.380 4.728 4.350 -0.003 0.000 0.289 69 T C -2.690 171.957 174.700 -0.088 0.000 1.000 69 T CA -1.608 60.454 62.100 -0.064 0.000 0.958 69 T CB 2.082 70.901 68.868 -0.081 0.000 0.944 69 T HN 0.010 nan 8.240 nan 0.000 0.442 70 P HA 0.203 nan 4.420 nan 0.000 0.264 70 P C 0.978 178.209 177.300 -0.114 0.000 1.183 70 P CA 0.517 63.566 63.100 -0.084 0.000 0.763 70 P CB 0.256 31.912 31.700 -0.073 0.000 0.807 71 G N 2.318 111.064 108.800 -0.090 0.000 2.395 71 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.300 71 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.300 71 G C 0.282 175.095 174.900 -0.145 0.000 0.998 71 G CA 0.394 45.438 45.100 -0.094 0.000 1.046 71 G HN 0.745 nan 8.290 nan 0.000 0.513 72 S N -1.196 114.416 115.700 -0.147 0.000 2.610 72 S HA 0.758 5.227 4.470 -0.003 0.000 0.273 72 S C 0.222 174.745 174.600 -0.128 0.000 1.274 72 S CA -0.652 57.432 58.200 -0.194 0.000 1.023 72 S CB 2.510 65.614 63.200 -0.160 0.000 0.962 72 S HN 0.724 nan 8.310 nan 0.000 0.523 73 R N 0.573 120.993 120.500 -0.134 0.000 2.778 73 R HA 0.434 4.772 4.340 -0.003 0.000 0.277 73 R C -1.112 175.144 176.300 -0.073 0.000 0.977 73 R CA -0.633 55.422 56.100 -0.074 0.000 0.950 73 R CB 0.991 31.268 30.300 -0.038 0.000 1.165 73 R HN 0.747 nan 8.270 nan 0.000 0.474 74 N N 4.058 122.734 118.700 -0.040 0.000 2.990 74 N HA 0.152 4.890 4.740 -0.003 0.000 0.288 74 N C 0.421 175.943 175.510 0.020 0.000 1.624 74 N CA -0.138 52.910 53.050 -0.004 0.000 0.961 74 N CB 0.354 38.841 38.487 0.000 0.000 1.259 74 N HN 0.671 nan 8.380 nan 0.000 0.489 75 L N -0.691 120.530 121.223 -0.003 0.000 2.265 75 L HA -0.109 4.229 4.340 -0.003 0.000 0.215 75 L C 1.289 178.271 176.870 0.187 0.000 1.117 75 L CA 0.796 55.663 54.840 0.044 0.000 0.782 75 L CB -0.126 41.864 42.059 -0.117 0.000 0.914 75 L HN 0.491 nan 8.230 nan 0.000 0.441 76 c N -0.583 118.163 118.600 0.243 0.000 2.791 76 c HA 0.142 4.711 4.570 -0.003 0.000 0.270 76 c C 1.371 175.532 174.090 0.118 0.000 1.257 76 c CA -0.521 55.939 56.329 0.218 0.000 1.699 76 c CB -1.260 41.406 42.510 0.259 0.000 1.904 76 c HN 0.664 nan 8.230 nan 0.000 0.603 77 N N 1.254 120.007 118.700 0.089 0.000 2.738 77 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 77 N C -0.824 174.708 175.510 0.037 0.000 1.047 77 N CA 1.336 54.416 53.050 0.050 0.000 0.707 77 N CB -1.205 37.309 38.487 0.045 0.000 0.937 77 N HN 0.671 nan 8.380 nan 0.000 0.545 78 I N -3.687 116.904 120.570 0.035 0.000 3.004 78 I HA 0.671 4.839 4.170 -0.003 0.000 0.305 78 I C -2.755 173.353 176.117 -0.015 0.000 1.312 78 I CA -2.085 59.222 61.300 0.012 0.000 0.992 78 I CB 1.922 39.933 38.000 0.018 0.000 1.282 78 I HN -0.207 nan 8.210 nan 0.000 0.449 79 P HA 0.158 nan 4.420 nan 0.000 0.275 79 P C 0.415 177.634 177.300 -0.135 0.000 1.227 79 P CA -0.164 62.890 63.100 -0.077 0.000 0.781 79 P CB 1.244 32.907 31.700 -0.062 0.000 0.906 80 C N 1.709 120.855 119.300 -0.256 0.000 2.410 80 C HA -0.127 4.331 4.460 -0.003 0.000 0.281 80 C C 2.933 177.655 174.990 -0.447 0.000 1.318 80 C CA 1.741 60.458 59.018 -0.502 0.000 1.776 80 C CB -1.929 25.114 27.740 -1.161 0.000 1.942 80 C HN 0.709 nan 8.230 nan 0.000 0.508 81 S N 1.845 117.376 115.700 -0.282 0.000 2.419 81 S HA -0.081 4.387 4.470 -0.003 0.000 0.233 81 S C 1.899 176.464 174.600 -0.059 0.000 1.016 81 S CA 1.263 59.385 58.200 -0.130 0.000 0.974 81 S CB -0.480 62.678 63.200 -0.070 0.000 0.786 81 S HN 0.647 nan 8.310 nan 0.000 0.492 82 A N 1.439 124.223 122.820 -0.060 0.000 2.121 82 A HA 0.288 4.607 4.320 -0.003 0.000 0.218 82 A C 2.047 179.628 177.584 -0.005 0.000 1.154 82 A CA 0.761 52.785 52.037 -0.022 0.000 0.679 82 A CB -0.670 18.318 19.000 -0.019 0.000 0.795 82 A HN 0.582 nan 8.150 nan 0.000 0.458 83 L N -0.897 120.319 121.223 -0.011 0.000 2.599 83 L HA 0.126 4.465 4.340 -0.003 0.000 0.230 83 L C 1.081 177.998 176.870 0.079 0.000 1.141 83 L CA 0.185 55.047 54.840 0.036 0.000 0.877 83 L CB -0.085 42.012 42.059 0.062 0.000 1.009 83 L HN 0.334 nan 8.230 nan 0.000 0.447 84 L N -0.782 120.484 121.223 0.072 0.000 2.769 84 L HA 0.164 4.502 4.340 -0.003 0.000 0.240 84 L C 1.127 178.042 176.870 0.074 0.000 1.163 84 L CA -0.273 54.626 54.840 0.099 0.000 0.962 84 L CB 0.003 42.133 42.059 0.118 0.000 1.258 84 L HN 0.192 nan 8.230 nan 0.000 0.513 85 S N -1.818 113.916 115.700 0.058 0.000 2.614 85 S HA 0.180 4.648 4.470 -0.003 0.000 0.265 85 S C 1.137 175.781 174.600 0.074 0.000 1.303 85 S CA -0.530 57.700 58.200 0.051 0.000 1.000 85 S CB 1.647 64.868 63.200 0.035 0.000 0.935 85 S HN 0.103 nan 8.310 nan 0.000 0.551 86 S N 0.207 115.942 115.700 0.058 0.000 2.522 86 S HA 0.036 4.505 4.470 -0.003 0.000 0.227 86 S C 0.373 175.048 174.600 0.124 0.000 0.986 86 S CA 0.358 58.596 58.200 0.063 0.000 0.929 86 S CB -0.408 62.785 63.200 -0.012 0.000 0.769 86 S HN 0.825 nan 8.310 nan 0.000 0.529 87 D N 1.721 122.177 120.400 0.094 0.000 2.329 87 D HA 0.153 4.792 4.640 -0.003 0.000 0.232 87 D C 1.036 177.358 176.300 0.037 0.000 1.088 87 D CA -0.498 53.556 54.000 0.091 0.000 0.835 87 D CB 0.799 41.635 40.800 0.061 0.000 1.078 87 D HN 0.288 nan 8.370 nan 0.000 0.495 88 I N 1.090 121.643 120.570 -0.029 0.000 3.444 88 I HA -0.067 4.101 4.170 -0.003 0.000 0.287 88 I C 1.322 177.263 176.117 -0.293 0.000 1.302 88 I CA -0.035 61.154 61.300 -0.184 0.000 1.368 88 I CB -0.272 37.524 38.000 -0.340 0.000 1.048 88 I HN 0.117 nan 8.210 nan 0.000 0.487 89 T N 2.214 116.621 114.554 -0.245 0.000 2.620 89 T HA -0.319 4.029 4.350 -0.003 0.000 0.267 89 T C 2.157 176.798 174.700 -0.098 0.000 1.044 89 T CA 2.491 64.506 62.100 -0.141 0.000 1.161 89 T CB -0.444 68.472 68.868 0.079 0.000 0.862 89 T HN 0.674 nan 8.240 nan 0.000 0.438 90 A N 1.100 123.887 122.820 -0.055 0.000 1.883 90 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 90 A C 2.655 180.210 177.584 -0.049 0.000 1.186 90 A CA 2.308 54.325 52.037 -0.033 0.000 0.624 90 A CB -1.053 17.941 19.000 -0.010 0.000 0.822 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 S N -0.652 115.008 115.700 -0.067 0.000 2.368 91 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 91 S C 1.904 176.432 174.600 -0.120 0.000 1.030 91 S CA 1.432 59.595 58.200 -0.061 0.000 0.999 91 S CB -0.455 62.708 63.200 -0.061 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.939 122.723 119.914 -0.216 0.000 2.307 92 V HA -0.162 3.957 4.120 -0.003 0.000 0.245 92 V C 2.088 178.033 176.094 -0.249 0.000 1.045 92 V CA 1.562 63.682 62.300 -0.301 0.000 1.024 92 V CB -0.766 30.822 31.823 -0.391 0.000 0.651 92 V HN 0.432 nan 8.190 nan 0.000 0.449 93 N N -0.512 118.092 118.700 -0.160 0.000 2.166 93 N HA -0.177 4.561 4.740 -0.003 0.000 0.186 93 N C 1.852 177.311 175.510 -0.085 0.000 1.019 93 N CA 1.741 54.721 53.050 -0.116 0.000 0.856 93 N CB -0.849 37.607 38.487 -0.052 0.000 0.993 93 N HN 0.575 nan 8.380 nan 0.000 0.426 94 c N 0.987 119.552 118.600 -0.058 0.000 2.466 94 c HA 0.193 4.762 4.570 -0.003 0.000 0.278 94 c C 2.781 176.807 174.090 -0.106 0.000 1.288 94 c CA 0.910 57.218 56.329 -0.035 0.000 1.722 94 c CB -1.179 41.341 42.510 0.015 0.000 2.017 94 c HN 0.458 nan 8.230 nan 0.000 0.488 95 A N 0.373 123.159 122.820 -0.057 0.000 1.933 95 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 95 A C 2.211 179.825 177.584 0.051 0.000 1.175 95 A CA 1.798 53.893 52.037 0.096 0.000 0.628 95 A CB -0.611 18.439 19.000 0.084 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.444 96 K N -0.545 119.769 120.400 -0.143 0.000 2.147 96 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 96 K C 2.131 178.767 176.600 0.060 0.000 1.049 96 K CA 1.567 57.758 56.287 -0.160 0.000 0.936 96 K CB -0.088 32.166 32.500 -0.410 0.000 0.722 96 K HN 0.555 nan 8.250 nan 0.000 0.446 97 K N 1.180 121.568 120.400 -0.021 0.000 2.116 97 K HA -0.017 4.301 4.320 -0.003 0.000 0.203 97 K C 1.962 178.480 176.600 -0.137 0.000 1.052 97 K CA 0.634 56.921 56.287 0.000 0.000 0.952 97 K CB 0.107 32.638 32.500 0.051 0.000 0.729 97 K HN 0.001 nan 8.250 nan 0.000 0.446 98 I N 0.658 120.970 120.570 -0.430 0.000 2.179 98 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 98 I C 2.260 178.195 176.117 -0.303 0.000 1.088 98 I CA 0.875 61.744 61.300 -0.718 0.000 1.357 98 I CB -0.241 37.111 38.000 -1.080 0.000 1.051 98 I HN 0.037 nan 8.210 nan 0.000 0.409 99 V N 0.197 120.102 119.914 -0.014 0.000 2.867 99 V HA -0.207 3.912 4.120 -0.003 0.000 0.260 99 V C 1.859 178.023 176.094 0.117 0.000 1.099 99 V CA 2.100 64.475 62.300 0.126 0.000 1.122 99 V CB -0.197 31.899 31.823 0.455 0.000 0.708 99 V HN 0.394 nan 8.190 nan 0.000 0.490 100 S N -0.749 115.021 115.700 0.116 0.000 2.572 100 S HA 0.099 4.567 4.470 -0.003 0.000 0.228 100 S C 0.962 175.602 174.600 0.067 0.000 0.963 100 S CA 0.251 58.515 58.200 0.107 0.000 0.939 100 S CB 0.101 63.382 63.200 0.135 0.000 0.804 100 S HN 0.650 nan 8.310 nan 0.000 0.480 101 D N 1.396 121.818 120.400 0.036 0.000 2.325 101 D HA 0.274 4.913 4.640 -0.003 0.000 0.234 101 D C 1.305 177.616 176.300 0.019 0.000 1.122 101 D CA 0.478 54.513 54.000 0.059 0.000 0.850 101 D CB -0.400 40.478 40.800 0.130 0.000 0.921 101 D HN 0.412 nan 8.370 nan 0.000 0.513 102 G N 0.598 109.407 108.800 0.014 0.000 2.144 102 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.218 102 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.218 102 G C 0.798 175.697 174.900 -0.002 0.000 0.988 102 G CA -0.016 45.088 45.100 0.006 0.000 0.659 102 G HN 0.378 nan 8.290 nan 0.000 0.522 103 N N 0.113 118.804 118.700 -0.014 0.000 2.082 103 N HA 0.348 5.086 4.740 -0.003 0.000 0.228 103 N C 1.445 176.950 175.510 -0.007 0.000 1.341 103 N CA 1.206 54.246 53.050 -0.016 0.000 0.873 103 N CB 1.188 39.639 38.487 -0.060 0.000 1.137 103 N HN 1.425 nan 8.380 nan 0.000 0.505 104 G N 2.155 110.962 108.800 0.011 0.000 2.564 104 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.273 104 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.273 104 G C 0.683 175.426 174.900 -0.261 0.000 1.242 104 G CA 0.358 45.474 45.100 0.027 0.000 0.951 104 G HN 0.199 nan 8.290 nan 0.000 0.564 105 M N 1.499 120.669 119.600 -0.718 0.000 2.618 105 M HA 0.053 4.532 4.480 -0.003 0.000 0.240 105 M C 1.879 177.916 176.300 -0.439 0.000 1.123 105 M CA 0.292 54.995 55.300 -0.994 0.000 1.060 105 M CB -0.328 30.747 32.600 -2.542 0.000 1.535 105 M HN 0.460 nan 8.290 nan 0.000 0.507 106 N N 1.112 119.752 118.700 -0.099 0.000 2.520 106 N HA -0.063 4.675 4.740 -0.003 0.000 0.185 106 N C 1.603 177.144 175.510 0.052 0.000 1.068 106 N CA 0.899 54.065 53.050 0.193 0.000 0.911 106 N CB 0.027 38.613 38.487 0.166 0.000 0.961 106 N HN 0.364 nan 8.380 nan 0.000 0.446 107 A N 0.119 122.841 122.820 -0.164 0.000 2.070 107 A HA -0.098 4.221 4.320 -0.003 0.000 0.220 107 A C 0.635 177.976 177.584 -0.405 0.000 1.159 107 A CA 0.523 52.325 52.037 -0.393 0.000 0.656 107 A CB -0.168 18.354 19.000 -0.796 0.000 0.800 107 A HN 0.271 nan 8.150 nan 0.000 0.453 108 W N -0.254 121.030 121.300 -0.026 0.000 2.283 108 W HA 0.365 5.024 4.660 -0.001 0.000 0.317 108 W C 1.023 177.619 176.519 0.128 0.000 1.042 108 W CA -0.866 56.502 57.345 0.037 0.000 1.348 108 W CB 1.150 30.606 29.460 -0.007 0.000 1.216 108 W HN 0.018 nan 8.180 nan 0.000 0.404 109 V N 4.751 124.810 119.914 0.242 0.000 2.407 109 V HA -0.294 3.825 4.120 -0.003 0.000 0.248 109 V C 2.008 178.201 176.094 0.164 0.000 1.055 109 V CA 2.923 65.327 62.300 0.173 0.000 1.049 109 V CB -0.296 31.592 31.823 0.108 0.000 0.662 109 V HN 0.607 nan 8.190 nan 0.000 0.455 110 A N -1.283 121.657 122.820 0.199 0.000 1.969 110 A HA -0.233 4.086 4.320 -0.003 0.000 0.218 110 A C 1.915 179.578 177.584 0.131 0.000 1.169 110 A CA 1.677 53.795 52.037 0.136 0.000 0.635 110 A CB -0.940 18.166 19.000 0.177 0.000 0.810 110 A HN 0.858 nan 8.150 nan 0.000 0.445 111 W N 0.726 122.058 121.300 0.054 0.000 2.379 111 W HA -0.145 4.514 4.660 -0.003 0.000 0.307 111 W C 2.315 178.826 176.519 -0.013 0.000 1.200 111 W CA 1.838 59.178 57.345 -0.009 0.000 1.297 111 W CB -0.120 29.310 29.460 -0.050 0.000 1.140 111 W HN 0.214 nan 8.180 nan 0.000 0.507 112 R N 0.857 121.430 120.500 0.121 0.000 2.083 112 R HA -0.185 4.153 4.340 -0.003 0.000 0.237 112 R C 1.595 177.756 176.300 -0.232 0.000 1.137 112 R CA 2.055 58.094 56.100 -0.102 0.000 0.951 112 R CB -1.216 29.175 30.300 0.151 0.000 0.851 112 R HN 0.278 nan 8.270 nan 0.000 0.434 113 N N 0.419 119.033 118.700 -0.143 0.000 2.300 113 N HA -0.063 4.675 4.740 -0.003 0.000 0.179 113 N C 1.316 176.668 175.510 -0.264 0.000 1.016 113 N CA 0.981 53.929 53.050 -0.170 0.000 0.876 113 N CB 0.017 38.433 38.487 -0.117 0.000 0.979 113 N HN 0.298 nan 8.380 nan 0.000 0.432 114 R N -1.271 119.022 120.500 -0.345 0.000 2.487 114 R HA 0.307 4.645 4.340 -0.003 0.000 0.272 114 R C 0.816 176.918 176.300 -0.330 0.000 0.928 114 R CA 0.013 55.837 56.100 -0.459 0.000 1.077 114 R CB 0.560 30.266 30.300 -0.991 0.000 1.265 114 R HN 0.175 nan 8.270 nan 0.000 0.537 115 c N 0.120 118.464 118.600 -0.428 0.000 2.735 115 c HA 0.196 4.764 4.570 -0.003 0.000 0.444 115 c C 1.012 174.738 174.090 -0.606 0.000 1.331 115 c CA -0.535 55.536 56.329 -0.430 0.000 2.225 115 c CB 0.157 42.352 42.510 -0.525 0.000 2.917 115 c HN 0.227 nan 8.230 nan 0.000 0.567 116 K N 1.394 121.169 120.400 -1.042 0.000 2.472 116 K HA 0.323 4.641 4.320 -0.003 0.000 0.280 116 K C 1.235 177.629 176.600 -0.342 0.000 1.028 116 K CA 1.268 57.037 56.287 -0.863 0.000 1.045 116 K CB -0.115 31.827 32.500 -0.930 0.000 0.902 116 K HN 0.616 nan 8.250 nan 0.000 0.478 117 G N 2.425 111.125 108.800 -0.167 0.000 2.184 117 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.264 117 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.264 117 G C 0.257 175.132 174.900 -0.043 0.000 0.975 117 G CA 0.867 45.924 45.100 -0.072 0.000 0.642 117 G HN 0.835 nan 8.290 nan 0.000 0.536 118 T N -2.303 112.225 114.554 -0.042 0.000 2.849 118 T HA 0.527 4.875 4.350 -0.003 0.000 0.276 118 T C 0.056 174.793 174.700 0.062 0.000 0.971 118 T CA 0.301 62.408 62.100 0.012 0.000 0.949 118 T CB 1.826 70.717 68.868 0.039 0.000 1.093 118 T HN 0.107 nan 8.240 nan 0.000 0.545 119 D N 1.077 121.519 120.400 0.070 0.000 2.551 119 D HA 0.125 4.764 4.640 -0.003 0.000 0.223 119 D C 1.576 177.960 176.300 0.140 0.000 1.144 119 D CA -0.503 53.543 54.000 0.076 0.000 1.025 119 D CB -0.449 40.371 40.800 0.034 0.000 1.085 119 D HN 0.507 nan 8.370 nan 0.000 0.506 120 V N 1.070 121.109 119.914 0.208 0.000 3.026 120 V HA -0.199 3.920 4.120 -0.003 0.000 0.265 120 V C 2.019 178.312 176.094 0.331 0.000 1.121 120 V CA 1.186 63.708 62.300 0.369 0.000 1.142 120 V CB -0.843 31.169 31.823 0.315 0.000 0.730 120 V HN 0.430 nan 8.190 nan 0.000 0.503 121 Q N 0.644 120.555 119.800 0.184 0.000 2.170 121 Q HA -0.147 4.191 4.340 -0.003 0.000 0.203 121 Q C 2.311 178.366 176.000 0.092 0.000 0.976 121 Q CA 1.730 57.614 55.803 0.136 0.000 0.858 121 Q CB -0.340 28.448 28.738 0.085 0.000 0.907 121 Q HN 0.781 nan 8.270 nan 0.000 0.433 122 A N -0.309 122.516 122.820 0.009 0.000 2.024 122 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 122 A C 1.270 178.734 177.584 -0.199 0.000 1.164 122 A CA 1.095 53.044 52.037 -0.146 0.000 0.643 122 A CB -1.001 17.826 19.000 -0.288 0.000 0.806 122 A HN 0.624 nan 8.150 nan 0.000 0.451 123 W N -1.582 119.763 121.300 0.074 0.000 2.721 123 W HA 0.135 4.794 4.660 -0.002 0.000 0.245 123 W C 1.190 177.748 176.519 0.064 0.000 1.276 123 W CA 0.084 57.478 57.345 0.081 0.000 1.342 123 W CB -0.049 29.472 29.460 0.101 0.000 1.135 123 W HN 0.229 nan 8.180 nan 0.000 0.654 124 I N 0.181 120.871 120.570 0.200 0.000 4.018 124 I HA 0.071 4.239 4.170 -0.003 0.000 0.337 124 I C 1.332 177.490 176.117 0.069 0.000 1.327 124 I CA -0.405 60.975 61.300 0.133 0.000 1.100 124 I CB -0.493 37.584 38.000 0.128 0.000 1.025 124 I HN -0.185 nan 8.210 nan 0.000 0.396 125 R N 0.452 120.973 120.500 0.035 0.000 2.570 125 R HA 0.358 4.697 4.340 -0.003 0.000 0.277 125 R C 1.121 177.428 176.300 0.012 0.000 1.039 125 R CA 0.875 56.979 56.100 0.006 0.000 1.065 125 R CB -0.016 30.263 30.300 -0.035 0.000 0.964 125 R HN 0.228 nan 8.270 nan 0.000 0.428 126 G N 1.883 110.689 108.800 0.010 0.000 2.212 126 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.266 126 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.266 126 G C 0.046 174.955 174.900 0.017 0.000 0.978 126 G CA 0.210 45.317 45.100 0.011 0.000 0.632 126 G HN 0.757 nan 8.290 nan 0.000 0.537 127 C N 1.112 120.426 119.300 0.023 0.000 2.514 127 C HA 0.638 5.096 4.460 -0.003 0.000 0.392 127 C C 0.873 175.875 174.990 0.020 0.000 1.294 127 C CA -0.668 58.364 59.018 0.023 0.000 1.957 127 C CB 0.509 28.268 27.740 0.032 0.000 2.541 127 C HN 0.486 nan 8.230 nan 0.000 0.569 128 R N 3.186 123.695 120.500 0.016 0.000 2.522 128 R HA 0.565 4.903 4.340 -0.003 0.000 0.290 128 R C -0.457 175.851 176.300 0.013 0.000 1.216 128 R CA 0.153 56.261 56.100 0.013 0.000 1.250 128 R CB -0.282 30.024 30.300 0.010 0.000 1.143 128 R HN 0.628 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.072 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502