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 1lsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TSYGILQINS 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 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 2 V N 5.194 125.130 119.914 0.036 0.000 2.333 2 V HA 0.388 4.501 4.120 -0.012 0.000 0.274 2 V C -0.141 176.016 176.094 0.103 0.000 1.028 2 V CA -0.519 61.863 62.300 0.137 0.000 0.851 2 V CB 0.138 32.030 31.823 0.115 0.000 1.000 2 V HN 0.543 nan 8.190 nan 0.000 0.456 3 F N 2.669 122.645 119.950 0.045 0.000 2.450 3 F HA 0.538 5.067 4.527 0.004 0.000 0.339 3 F C 1.332 177.062 175.800 -0.116 0.000 1.146 3 F CA 0.610 58.572 58.000 -0.064 0.000 1.267 3 F CB 0.752 39.658 39.000 -0.157 0.000 1.178 3 F HN 0.544 nan 8.300 nan 0.000 0.585 4 G N 1.612 110.434 108.800 0.037 0.000 2.507 4 G HA2 0.218 4.171 3.960 -0.012 0.000 0.271 4 G HA3 0.218 4.171 3.960 -0.012 0.000 0.271 4 G C 0.758 175.516 174.900 -0.237 0.000 1.189 4 G CA -0.587 44.492 45.100 -0.035 0.000 0.859 4 G HN 0.769 nan 8.290 nan 0.000 0.542 5 R N -0.078 120.265 120.500 -0.261 0.000 2.094 5 R HA -0.142 4.191 4.340 -0.012 0.000 0.239 5 R C 2.251 178.449 176.300 -0.170 0.000 1.137 5 R CA 2.230 58.130 56.100 -0.334 0.000 0.943 5 R CB -0.606 29.728 30.300 0.057 0.000 0.850 5 R HN 0.534 nan 8.270 nan 0.000 0.433 6 c N 0.418 118.986 118.600 -0.053 0.000 2.448 6 c HA 0.028 4.591 4.570 -0.012 0.000 0.280 6 c C 2.434 176.516 174.090 -0.013 0.000 1.398 6 c CA 0.373 56.691 56.329 -0.018 0.000 1.774 6 c CB -0.662 41.851 42.510 0.006 0.000 1.888 6 c HN 0.646 nan 8.230 nan 0.000 0.519 7 E N 0.872 121.074 120.200 0.003 0.000 2.072 7 E HA -0.191 4.152 4.350 -0.012 0.000 0.190 7 E C 2.077 178.751 176.600 0.123 0.000 0.982 7 E CA 0.883 57.334 56.400 0.084 0.000 0.803 7 E CB -0.136 29.635 29.700 0.117 0.000 0.755 7 E HN 0.503 nan 8.360 nan 0.000 0.453 8 L N 1.052 122.280 121.223 0.009 0.000 2.056 8 L HA -0.053 4.281 4.340 -0.012 0.000 0.207 8 L C 2.342 179.086 176.870 -0.211 0.000 1.078 8 L CA 2.114 56.779 54.840 -0.292 0.000 0.749 8 L CB -0.717 41.002 42.059 -0.568 0.000 0.901 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.244 122.496 122.820 -0.133 0.000 1.892 9 A HA -0.244 4.069 4.320 -0.012 0.000 0.218 9 A C 2.464 180.026 177.584 -0.037 0.000 1.188 9 A CA 2.321 54.323 52.037 -0.057 0.000 0.631 9 A CB -1.330 17.666 19.000 -0.006 0.000 0.822 9 A HN 0.609 nan 8.150 nan 0.000 0.447 10 A N -0.518 122.291 122.820 -0.018 0.000 1.902 10 A HA 0.188 4.501 4.320 -0.012 0.000 0.217 10 A C 2.502 180.086 177.584 -0.000 0.000 1.181 10 A CA 2.135 54.170 52.037 -0.002 0.000 0.623 10 A CB -0.960 18.049 19.000 0.015 0.000 0.818 10 A HN 1.109 nan 8.150 nan 0.000 0.443 11 A N -0.760 122.069 122.820 0.015 0.000 1.929 11 A HA -0.015 4.298 4.320 -0.012 0.000 0.216 11 A C 2.229 179.861 177.584 0.080 0.000 1.176 11 A CA 1.596 53.676 52.037 0.072 0.000 0.628 11 A CB -0.484 18.569 19.000 0.088 0.000 0.816 11 A HN 0.513 nan 8.150 nan 0.000 0.444 12 M N -0.853 118.706 119.600 -0.069 0.000 2.175 12 M HA -0.116 4.357 4.480 -0.012 0.000 0.264 12 M C 2.224 178.463 176.300 -0.102 0.000 1.063 12 M CA 1.820 57.042 55.300 -0.130 0.000 1.119 12 M CB -0.232 32.245 32.600 -0.204 0.000 1.377 12 M HN 0.467 nan 8.290 nan 0.000 0.415 13 K N 0.626 120.988 120.400 -0.064 0.000 2.057 13 K HA -0.178 4.135 4.320 -0.012 0.000 0.206 13 K C 2.149 178.707 176.600 -0.069 0.000 1.050 13 K CA 1.308 57.564 56.287 -0.053 0.000 0.935 13 K CB -0.082 32.403 32.500 -0.025 0.000 0.715 13 K HN 0.152 nan 8.250 nan 0.000 0.439 14 R N -0.224 120.225 120.500 -0.084 0.000 2.120 14 R HA -0.136 4.197 4.340 -0.012 0.000 0.234 14 R C 0.951 177.079 176.300 -0.286 0.000 1.123 14 R CA 1.741 57.739 56.100 -0.170 0.000 0.975 14 R CB -0.163 30.023 30.300 -0.191 0.000 0.866 14 R HN 0.390 nan 8.270 nan 0.000 0.446 15 H N -1.385 117.609 119.070 -0.126 0.000 2.536 15 H HA 0.217 4.765 4.556 -0.013 0.000 0.276 15 H C 0.791 176.005 175.328 -0.190 0.000 1.019 15 H CA 0.680 56.634 56.048 -0.157 0.000 1.159 15 H CB 0.738 30.383 29.762 -0.196 0.000 1.373 15 H HN 0.552 nan 8.280 nan 0.000 0.584 16 G N 0.418 109.162 108.800 -0.093 0.000 2.136 16 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.242 16 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.242 16 G C 0.898 175.728 174.900 -0.116 0.000 0.989 16 G CA 0.381 45.437 45.100 -0.074 0.000 0.682 16 G HN 0.460 nan 8.290 nan 0.000 0.522 17 L N -0.131 120.940 121.223 -0.254 0.000 2.418 17 L HA 0.160 4.493 4.340 -0.012 0.000 0.218 17 L C 1.305 178.083 176.870 -0.153 0.000 1.125 17 L CA 0.327 54.894 54.840 -0.455 0.000 0.835 17 L CB -0.018 41.468 42.059 -0.955 0.000 0.953 17 L HN 0.261 nan 8.230 nan 0.000 0.454 18 D N 1.057 121.447 120.400 -0.017 0.000 2.412 18 D HA -0.037 4.596 4.640 -0.012 0.000 0.257 18 D C 0.406 176.800 176.300 0.157 0.000 1.217 18 D CA 0.514 54.581 54.000 0.111 0.000 0.897 18 D CB 0.116 40.960 40.800 0.073 0.000 1.132 18 D HN 0.115 nan 8.370 nan 0.000 0.493 19 N N 1.597 120.442 118.700 0.242 0.000 2.782 19 N HA -0.306 4.427 4.740 -0.012 0.000 0.251 19 N C -0.900 174.742 175.510 0.220 0.000 1.101 19 N CA 0.348 53.519 53.050 0.201 0.000 0.764 19 N CB -1.658 36.888 38.487 0.098 0.000 1.122 19 N HN 0.477 nan 8.380 nan 0.000 0.561 20 Y N 1.938 122.365 120.300 0.212 0.000 2.569 20 Y HA 0.105 4.649 4.550 -0.010 0.000 0.332 20 Y C 0.892 176.988 175.900 0.326 0.000 1.120 20 Y CA 0.083 58.290 58.100 0.178 0.000 1.416 20 Y CB 0.389 38.880 38.460 0.053 0.000 1.210 20 Y HN 0.045 nan 8.280 nan 0.000 0.528 21 R N 4.095 124.442 120.500 -0.254 0.000 3.525 21 R HA -0.208 4.125 4.340 -0.012 0.000 0.276 21 R C 0.992 177.265 176.300 -0.045 0.000 1.116 21 R CA 0.962 57.005 56.100 -0.094 0.000 0.745 21 R CB -2.206 28.161 30.300 0.112 0.000 1.185 21 R HN 1.428 nan 8.270 nan 0.000 0.454 22 G N -1.734 107.022 108.800 -0.073 0.000 2.179 22 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.260 22 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.260 22 G C -0.213 174.546 174.900 -0.235 0.000 0.977 22 G CA 0.472 45.462 45.100 -0.183 0.000 0.641 22 G HN 0.376 nan 8.290 nan 0.000 0.533 23 Y N 2.479 122.845 120.300 0.109 0.000 2.385 23 Y HA 0.536 5.079 4.550 -0.011 0.000 0.341 23 Y C 1.239 177.259 175.900 0.199 0.000 0.965 23 Y CA -0.256 57.876 58.100 0.054 0.000 1.180 23 Y CB 1.133 39.477 38.460 -0.194 0.000 1.139 23 Y HN 0.377 nan 8.280 nan 0.000 0.502 24 S N 2.205 118.054 115.700 0.247 0.000 2.587 24 S HA -0.016 4.447 4.470 -0.012 0.000 0.260 24 S C 1.133 175.938 174.600 0.342 0.000 1.353 24 S CA -0.675 57.674 58.200 0.249 0.000 0.995 24 S CB 0.700 63.998 63.200 0.164 0.000 0.912 24 S HN 0.727 nan 8.310 nan 0.000 0.568 25 L N 2.173 123.572 121.223 0.293 0.000 2.079 25 L HA 0.115 4.448 4.340 -0.012 0.000 0.210 25 L C 2.503 179.528 176.870 0.258 0.000 1.081 25 L CA 2.372 57.391 54.840 0.298 0.000 0.752 25 L CB -1.603 40.555 42.059 0.166 0.000 0.896 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -0.915 108.020 108.800 0.224 0.000 2.462 26 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.220 26 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.220 26 G C 1.489 176.498 174.900 0.182 0.000 1.121 26 G CA 0.808 46.057 45.100 0.249 0.000 0.758 26 G HN 0.469 nan 8.290 nan 0.000 0.559 27 N N 0.095 118.879 118.700 0.140 0.000 2.142 27 N HA -0.100 4.633 4.740 -0.012 0.000 0.186 27 N C 1.978 177.366 175.510 -0.204 0.000 1.023 27 N CA 1.125 54.199 53.050 0.040 0.000 0.852 27 N CB -0.268 38.178 38.487 -0.068 0.000 0.998 27 N HN 0.587 nan 8.380 nan 0.000 0.424 28 W N 1.157 122.377 121.300 -0.133 0.000 2.388 28 W HA -0.024 4.629 4.660 -0.012 0.000 0.294 28 W C 2.338 178.707 176.519 -0.249 0.000 1.212 28 W CA 0.072 57.248 57.345 -0.282 0.000 1.271 28 W CB -0.648 28.661 29.460 -0.252 0.000 1.126 28 W HN -0.194 nan 8.180 nan 0.000 0.535 29 V N -0.528 119.406 119.914 0.033 0.000 2.358 29 V HA -0.313 3.800 4.120 -0.012 0.000 0.246 29 V C 2.159 178.056 176.094 -0.328 0.000 1.047 29 V CA 1.686 63.962 62.300 -0.040 0.000 1.035 29 V CB -1.086 30.773 31.823 0.061 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.396 118.629 118.600 -0.611 0.000 2.429 30 c HA -0.110 4.453 4.570 -0.012 0.000 0.277 30 c C 3.078 176.844 174.090 -0.540 0.000 1.262 30 c CA 0.934 56.608 56.329 -1.092 0.000 1.733 30 c CB -1.173 40.914 42.510 -0.704 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.363 123.036 122.820 -0.246 0.000 1.877 31 A HA 0.097 4.410 4.320 -0.012 0.000 0.216 31 A C 2.489 179.948 177.584 -0.209 0.000 1.186 31 A CA 2.267 54.202 52.037 -0.169 0.000 0.620 31 A CB -1.235 17.529 19.000 -0.394 0.000 0.822 31 A HN 0.837 nan 8.150 nan 0.000 0.443 32 A N -0.023 122.673 122.820 -0.208 0.000 1.902 32 A HA -0.175 4.138 4.320 -0.012 0.000 0.217 32 A C 2.056 179.469 177.584 -0.285 0.000 1.181 32 A CA 2.463 54.432 52.037 -0.114 0.000 0.623 32 A CB -0.460 18.569 19.000 0.048 0.000 0.818 32 A HN 0.505 nan 8.150 nan 0.000 0.443 33 K N -0.599 119.417 120.400 -0.639 0.000 2.020 33 K HA -0.152 4.161 4.320 -0.012 0.000 0.212 33 K C 1.259 177.386 176.600 -0.788 0.000 1.050 33 K CA 2.100 57.622 56.287 -1.276 0.000 0.929 33 K CB -0.624 30.869 32.500 -1.677 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.443 34 F N 0.934 120.684 119.950 -0.334 0.000 2.664 34 F HA 0.160 4.681 4.527 -0.010 0.000 0.296 34 F C 2.033 177.768 175.800 -0.108 0.000 1.125 34 F CA 0.413 58.302 58.000 -0.185 0.000 1.444 34 F CB -0.008 38.910 39.000 -0.137 0.000 1.114 34 F HN 0.094 nan 8.300 nan 0.000 0.576 35 E N -0.273 119.955 120.200 0.046 0.000 2.086 35 E HA -0.053 4.290 4.350 -0.012 0.000 0.190 35 E C 2.003 178.625 176.600 0.035 0.000 0.975 35 E CA 1.598 58.042 56.400 0.074 0.000 0.813 35 E CB -0.216 29.544 29.700 0.101 0.000 0.768 35 E HN 0.385 nan 8.360 nan 0.000 0.457 36 S N -0.838 114.847 115.700 -0.024 0.000 2.728 36 S HA 0.091 4.554 4.470 -0.012 0.000 0.257 36 S C 0.476 175.043 174.600 -0.055 0.000 1.060 36 S CA 0.230 58.425 58.200 -0.008 0.000 1.126 36 S CB 0.263 63.485 63.200 0.036 0.000 1.099 36 S HN 0.074 nan 8.310 nan 0.000 0.617 37 N N 1.109 119.685 118.700 -0.207 0.000 2.754 37 N HA -0.216 4.517 4.740 -0.012 0.000 0.248 37 N C -0.442 174.939 175.510 -0.215 0.000 1.093 37 N CA 0.870 53.715 53.050 -0.342 0.000 0.699 37 N CB -2.436 35.970 38.487 -0.135 0.000 1.016 37 N HN 0.553 nan 8.380 nan 0.000 0.552 38 F N -3.829 116.110 119.950 -0.019 0.000 3.006 38 F HA -0.280 4.239 4.527 -0.012 0.000 0.289 38 F C 0.819 176.682 175.800 0.104 0.000 0.772 38 F CA 0.801 58.817 58.000 0.027 0.000 1.162 38 F CB -2.154 36.886 39.000 0.065 0.000 1.382 38 F HN 0.459 nan 8.300 nan 0.000 0.406 39 N N 0.902 119.731 118.700 0.215 0.000 2.426 39 N HA 0.296 5.029 4.740 -0.012 0.000 0.257 39 N C 1.170 176.778 175.510 0.163 0.000 1.002 39 N CA 0.546 53.704 53.050 0.179 0.000 0.942 39 N CB 1.240 39.794 38.487 0.111 0.000 1.112 39 N HN 0.191 nan 8.380 nan 0.000 0.499 40 T N 0.871 115.540 114.554 0.191 0.000 2.929 40 T HA -0.146 4.197 4.350 -0.012 0.000 0.271 40 T C 0.986 175.762 174.700 0.126 0.000 1.085 40 T CA 1.247 63.445 62.100 0.162 0.000 1.125 40 T CB -0.113 68.869 68.868 0.189 0.000 0.874 40 T HN 0.606 nan 8.240 nan 0.000 0.494 41 Q N 0.757 120.622 119.800 0.108 0.000 2.360 41 Q HA 0.460 4.793 4.340 -0.012 0.000 0.202 41 Q C 0.696 176.744 176.000 0.079 0.000 0.915 41 Q CA -0.237 55.622 55.803 0.094 0.000 0.943 41 Q CB 0.215 28.997 28.738 0.074 0.000 1.064 41 Q HN 0.688 nan 8.270 nan 0.000 0.511 42 A N 1.755 124.618 122.820 0.071 0.000 2.488 42 A HA 0.290 4.603 4.320 -0.012 0.000 0.249 42 A C 0.354 177.937 177.584 -0.003 0.000 1.083 42 A CA 0.092 52.151 52.037 0.036 0.000 0.768 42 A CB 0.116 19.139 19.000 0.039 0.000 1.017 42 A HN 0.206 nan 8.150 nan 0.000 0.496 43 T N 0.665 115.183 114.554 -0.060 0.000 2.893 43 T HA 0.710 5.053 4.350 -0.012 0.000 0.291 43 T C -0.816 173.791 174.700 -0.155 0.000 1.028 43 T CA -1.069 60.911 62.100 -0.199 0.000 0.995 43 T CB 1.523 70.244 68.868 -0.245 0.000 1.051 43 T HN 0.550 nan 8.240 nan 0.000 0.470 44 N N 1.029 119.616 118.700 -0.189 0.000 2.425 44 N HA 0.362 5.095 4.740 -0.012 0.000 0.289 44 N C -1.252 174.191 175.510 -0.112 0.000 1.074 44 N CA -0.735 52.252 53.050 -0.104 0.000 0.905 44 N CB 2.997 41.454 38.487 -0.050 0.000 1.586 44 N HN 0.593 nan 8.380 nan 0.000 0.490 45 R N 1.209 121.664 120.500 -0.075 0.000 2.390 45 R HA 0.299 4.632 4.340 -0.012 0.000 0.291 45 R C -0.475 175.810 176.300 -0.024 0.000 1.070 45 R CA -0.071 55.998 56.100 -0.051 0.000 1.014 45 R CB 0.313 30.593 30.300 -0.033 0.000 1.007 45 R HN 0.545 nan 8.270 nan 0.000 0.466 46 N N 0.259 118.952 118.700 -0.012 0.000 2.466 46 N HA 0.156 4.889 4.740 -0.012 0.000 0.294 46 N C 0.442 175.954 175.510 0.003 0.000 1.129 46 N CA -0.388 52.664 53.050 0.004 0.000 0.931 46 N CB 1.610 40.109 38.487 0.020 0.000 1.193 46 N HN 0.682 nan 8.380 nan 0.000 0.500 47 T N -2.293 112.265 114.554 0.006 0.000 2.833 47 T HA -0.190 4.153 4.350 -0.012 0.000 0.269 47 T C 1.081 175.781 174.700 -0.000 0.000 1.054 47 T CA 1.164 63.266 62.100 0.003 0.000 1.135 47 T CB -0.362 68.509 68.868 0.006 0.000 0.869 47 T HN 0.675 nan 8.240 nan 0.000 0.466 48 D N 1.613 122.014 120.400 0.001 0.000 2.392 48 D HA 0.152 4.785 4.640 -0.012 0.000 0.228 48 D C 1.662 177.950 176.300 -0.019 0.000 1.003 48 D CA 0.710 54.704 54.000 -0.011 0.000 0.917 48 D CB -0.977 39.814 40.800 -0.014 0.000 0.890 48 D HN 0.625 nan 8.370 nan 0.000 0.532 49 G N -0.207 108.587 108.800 -0.011 0.000 2.175 49 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.244 49 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.244 49 G C 0.437 175.334 174.900 -0.005 0.000 0.982 49 G CA 0.458 45.551 45.100 -0.011 0.000 0.641 49 G HN 0.835 nan 8.290 nan 0.000 0.527 50 S N -0.545 115.152 115.700 -0.003 0.000 2.655 50 S HA 0.777 5.240 4.470 -0.012 0.000 0.265 50 S C 0.019 174.639 174.600 0.033 0.000 1.240 50 S CA 0.584 58.795 58.200 0.019 0.000 0.986 50 S CB 2.060 65.266 63.200 0.010 0.000 0.985 50 S HN 0.669 nan 8.310 nan 0.000 0.562 51 T N 1.434 116.030 114.554 0.070 0.000 2.893 51 T HA 0.579 4.922 4.350 -0.012 0.000 0.293 51 T C -0.758 173.893 174.700 -0.082 0.000 1.027 51 T CA -0.627 61.430 62.100 -0.071 0.000 0.988 51 T CB 1.650 70.413 68.868 -0.175 0.000 1.043 51 T HN 0.626 nan 8.240 nan 0.000 0.461 52 S N 1.597 117.191 115.700 -0.177 0.000 2.489 52 S HA 0.648 5.111 4.470 -0.012 0.000 0.291 52 S C -1.343 173.102 174.600 -0.259 0.000 1.151 52 S CA -0.654 57.521 58.200 -0.041 0.000 1.082 52 S CB 0.407 63.628 63.200 0.034 0.000 1.019 52 S HN 0.550 nan 8.310 nan 0.000 0.492 53 Y N 0.895 121.252 120.300 0.095 0.000 2.376 53 Y HA 0.636 5.178 4.550 -0.013 0.000 0.340 53 Y C 0.820 176.771 175.900 0.084 0.000 0.965 53 Y CA 0.082 58.231 58.100 0.082 0.000 1.078 53 Y CB 1.629 40.134 38.460 0.075 0.000 1.193 53 Y HN 1.058 nan 8.280 nan 0.000 0.452 54 G N 1.790 110.710 108.800 0.201 0.000 2.681 54 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.220 54 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.220 54 G C 0.497 175.468 174.900 0.118 0.000 1.353 54 G CA -0.069 45.123 45.100 0.155 0.000 0.872 54 G HN 0.766 nan 8.290 nan 0.000 0.557 55 I N -0.123 120.503 120.570 0.094 0.000 2.208 55 I HA -0.007 4.156 4.170 -0.012 0.000 0.245 55 I C 2.168 178.318 176.117 0.055 0.000 1.097 55 I CA 2.056 63.393 61.300 0.062 0.000 1.363 55 I CB -0.128 37.872 38.000 -0.000 0.000 1.051 55 I HN 0.406 nan 8.210 nan 0.000 0.413 56 L N 0.401 121.679 121.223 0.092 0.000 2.769 56 L HA 0.201 4.535 4.340 -0.012 0.000 0.240 56 L C 0.075 177.153 176.870 0.346 0.000 1.163 56 L CA -0.154 54.786 54.840 0.168 0.000 0.962 56 L CB -0.021 42.137 42.059 0.164 0.000 1.258 56 L HN 0.189 nan 8.230 nan 0.000 0.513 57 Q N 1.201 121.139 119.800 0.229 0.000 2.431 57 Q HA -0.189 4.144 4.340 -0.012 0.000 0.344 57 Q C -0.207 175.929 176.000 0.227 0.000 1.384 57 Q CA 0.999 56.928 55.803 0.209 0.000 0.984 57 Q CB -1.535 27.311 28.738 0.181 0.000 1.204 57 Q HN 0.499 nan 8.270 nan 0.000 0.392 58 I N 1.148 121.865 120.570 0.244 0.000 2.441 58 I HA 0.082 4.245 4.170 -0.012 0.000 0.287 58 I C 1.215 177.532 176.117 0.333 0.000 1.049 58 I CA -0.061 61.367 61.300 0.213 0.000 1.381 58 I CB 0.658 38.758 38.000 0.167 0.000 1.409 58 I HN 0.169 nan 8.210 nan 0.000 0.523 59 N N 3.817 122.751 118.700 0.391 0.000 2.499 59 N HA 0.041 4.774 4.740 -0.012 0.000 0.281 59 N C 0.914 176.658 175.510 0.391 0.000 1.098 59 N CA -0.116 53.170 53.050 0.393 0.000 0.979 59 N CB 1.483 40.194 38.487 0.374 0.000 1.121 59 N HN 0.692 nan 8.380 nan 0.000 0.466 60 S N 3.081 118.955 115.700 0.291 0.000 2.522 60 S HA -0.077 4.386 4.470 -0.012 0.000 0.227 60 S C 1.686 176.278 174.600 -0.014 0.000 0.986 60 S CA 0.218 58.519 58.200 0.168 0.000 0.929 60 S CB 0.059 63.389 63.200 0.216 0.000 0.769 60 S HN 0.622 nan 8.310 nan 0.000 0.529 61 R N 0.570 121.005 120.500 -0.109 0.000 2.115 61 R HA 0.042 4.375 4.340 -0.012 0.000 0.230 61 R C 0.973 176.809 176.300 -0.773 0.000 1.111 61 R CA 1.592 57.416 56.100 -0.459 0.000 0.976 61 R CB -0.603 29.371 30.300 -0.543 0.000 0.870 61 R HN 0.676 nan 8.270 nan 0.000 0.445 62 W N -3.313 117.798 121.300 -0.315 0.000 3.063 62 W HA 0.268 4.921 4.660 -0.012 0.000 0.246 62 W C 1.220 177.273 176.519 -0.776 0.000 1.145 62 W CA -0.501 56.408 57.345 -0.726 0.000 1.510 62 W CB -0.289 28.359 29.460 -1.354 0.000 0.904 62 W HN -0.020 nan 8.180 nan 0.000 0.679 63 W N -0.115 121.301 121.300 0.193 0.000 2.901 63 W HA 0.300 4.953 4.660 -0.011 0.000 0.281 63 W C 0.604 177.151 176.519 0.048 0.000 1.167 63 W CA -0.073 57.341 57.345 0.115 0.000 1.506 63 W CB 0.033 29.554 29.460 0.100 0.000 0.985 63 W HN -0.302 nan 8.180 nan 0.000 0.590 64 c N -0.785 117.917 118.600 0.169 0.000 3.241 64 c HA 0.663 5.227 4.570 -0.012 0.000 0.312 64 c C -0.736 173.345 174.090 -0.015 0.000 1.350 64 c CA -1.304 55.062 56.329 0.060 0.000 1.415 64 c CB 1.050 43.566 42.510 0.010 0.000 1.770 64 c HN 0.132 nan 8.230 nan 0.000 0.466 65 N N 0.837 119.507 118.700 -0.051 0.000 2.425 65 N HA 0.488 5.221 4.740 -0.012 0.000 0.268 65 N C 0.062 175.513 175.510 -0.098 0.000 0.991 65 N CA -0.105 52.908 53.050 -0.061 0.000 0.931 65 N CB 1.107 39.566 38.487 -0.047 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.086 122.441 120.400 -0.074 0.000 2.433 66 D HA 0.192 4.825 4.640 -0.012 0.000 0.211 66 D C 1.032 177.323 176.300 -0.014 0.000 1.114 66 D CA 0.120 54.083 54.000 -0.062 0.000 0.837 66 D CB -0.373 40.431 40.800 0.008 0.000 0.984 66 D HN 0.685 nan 8.370 nan 0.000 0.505 67 G N 2.050 110.839 108.800 -0.020 0.000 2.166 67 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.260 67 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.260 67 G C 0.769 175.667 174.900 -0.004 0.000 0.986 67 G CA 0.575 45.667 45.100 -0.014 0.000 0.683 67 G HN 0.676 nan 8.290 nan 0.000 0.527 68 R N -1.498 119.004 120.500 0.005 0.000 2.534 68 R HA 0.365 4.698 4.340 -0.012 0.000 0.438 68 R C -0.373 175.927 176.300 -0.001 0.000 0.913 68 R CA 0.192 56.296 56.100 0.006 0.000 1.130 68 R CB -0.130 30.183 30.300 0.023 0.000 1.611 68 R HN 0.157 nan 8.270 nan 0.000 0.571 69 T N 2.838 117.383 114.554 -0.016 0.000 2.963 69 T HA 0.360 4.703 4.350 -0.012 0.000 0.343 69 T C -2.643 172.016 174.700 -0.068 0.000 1.146 69 T CA -1.591 60.486 62.100 -0.040 0.000 1.016 69 T CB 1.661 70.504 68.868 -0.041 0.000 1.046 69 T HN -0.002 nan 8.240 nan 0.000 0.496 70 P HA 0.260 nan 4.420 nan 0.000 0.264 70 P C 0.985 178.223 177.300 -0.103 0.000 1.193 70 P CA 0.605 63.662 63.100 -0.071 0.000 0.763 70 P CB 0.296 31.963 31.700 -0.056 0.000 0.810 71 G N 2.219 110.957 108.800 -0.104 0.000 2.295 71 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.287 71 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.287 71 G C 0.151 174.931 174.900 -0.199 0.000 1.055 71 G CA 0.210 45.232 45.100 -0.130 0.000 0.922 71 G HN 0.707 nan 8.290 nan 0.000 0.503 72 S N -0.786 114.795 115.700 -0.200 0.000 2.578 72 S HA 0.802 5.265 4.470 -0.012 0.000 0.283 72 S C 0.455 174.910 174.600 -0.242 0.000 1.195 72 S CA -1.014 57.016 58.200 -0.285 0.000 1.050 72 S CB 2.197 65.261 63.200 -0.227 0.000 1.012 72 S HN 0.525 nan 8.310 nan 0.000 0.511 73 R N 1.060 121.380 120.500 -0.300 0.000 2.528 73 R HA 0.331 4.664 4.340 -0.012 0.000 0.271 73 R C -0.375 175.839 176.300 -0.143 0.000 1.056 73 R CA -0.556 55.431 56.100 -0.188 0.000 1.117 73 R CB 0.297 30.498 30.300 -0.166 0.000 1.085 73 R HN 0.747 nan 8.270 nan 0.000 0.530 74 N N 2.363 121.019 118.700 -0.075 0.000 2.886 74 N HA 0.043 4.776 4.740 -0.012 0.000 0.285 74 N C 0.242 175.766 175.510 0.023 0.000 1.706 74 N CA -0.093 52.943 53.050 -0.023 0.000 0.904 74 N CB 0.369 38.844 38.487 -0.019 0.000 1.224 74 N HN 0.404 nan 8.380 nan 0.000 0.488 75 L N -0.005 121.229 121.223 0.019 0.000 2.265 75 L HA -0.029 4.304 4.340 -0.012 0.000 0.215 75 L C 1.562 178.568 176.870 0.227 0.000 1.117 75 L CA 0.916 55.815 54.840 0.099 0.000 0.782 75 L CB -0.904 41.155 42.059 0.001 0.000 0.914 75 L HN 0.549 nan 8.230 nan 0.000 0.441 76 c N -1.143 117.618 118.600 0.268 0.000 2.697 76 c HA 0.230 4.793 4.570 -0.012 0.000 0.267 76 c C 1.239 175.393 174.090 0.107 0.000 1.278 76 c CA -0.635 55.815 56.329 0.203 0.000 1.708 76 c CB -1.446 41.191 42.510 0.211 0.000 1.860 76 c HN 0.707 nan 8.230 nan 0.000 0.589 77 N N 0.604 119.353 118.700 0.082 0.000 2.696 77 N HA -0.215 4.518 4.740 -0.012 0.000 0.256 77 N C -1.095 174.430 175.510 0.026 0.000 1.031 77 N CA 0.493 53.568 53.050 0.042 0.000 0.730 77 N CB -1.038 37.471 38.487 0.037 0.000 0.894 77 N HN 0.553 nan 8.380 nan 0.000 0.544 78 I N 0.661 121.243 120.570 0.021 0.000 2.692 78 I HA 0.496 4.659 4.170 -0.012 0.000 0.293 78 I C -2.350 173.749 176.117 -0.028 0.000 1.200 78 I CA -1.943 59.357 61.300 0.000 0.000 1.036 78 I CB 2.131 40.140 38.000 0.014 0.000 1.258 78 I HN -0.048 nan 8.210 nan 0.000 0.421 79 P HA 0.098 nan 4.420 nan 0.000 0.271 79 P C 0.636 177.844 177.300 -0.152 0.000 1.216 79 P CA 0.039 63.086 63.100 -0.089 0.000 0.771 79 P CB 0.761 32.421 31.700 -0.067 0.000 0.864 80 c N 1.903 120.330 118.600 -0.288 0.000 2.410 80 c HA -0.133 4.430 4.570 -0.012 0.000 0.281 80 c C 2.939 176.756 174.090 -0.456 0.000 1.318 80 c CA 1.729 57.722 56.329 -0.560 0.000 1.776 80 c CB -1.892 39.855 42.510 -1.271 0.000 1.942 80 c HN 0.705 nan 8.230 nan 0.000 0.508 81 S N 1.995 117.534 115.700 -0.267 0.000 2.400 81 S HA -0.131 4.332 4.470 -0.012 0.000 0.232 81 S C 1.936 176.511 174.600 -0.042 0.000 1.025 81 S CA 1.337 59.481 58.200 -0.094 0.000 0.993 81 S CB -0.531 62.641 63.200 -0.046 0.000 0.808 81 S HN 0.660 nan 8.310 nan 0.000 0.478 82 A N 1.795 124.583 122.820 -0.055 0.000 2.070 82 A HA 0.187 4.500 4.320 -0.012 0.000 0.220 82 A C 2.097 179.677 177.584 -0.006 0.000 1.159 82 A CA 1.108 53.130 52.037 -0.023 0.000 0.656 82 A CB -0.752 18.232 19.000 -0.027 0.000 0.800 82 A HN 0.598 nan 8.150 nan 0.000 0.453 83 L N -0.838 120.382 121.223 -0.004 0.000 2.599 83 L HA 0.113 4.446 4.340 -0.012 0.000 0.230 83 L C 1.183 178.104 176.870 0.085 0.000 1.141 83 L CA 0.115 54.978 54.840 0.039 0.000 0.877 83 L CB -0.168 41.931 42.059 0.068 0.000 1.009 83 L HN 0.330 nan 8.230 nan 0.000 0.447 84 L N -1.562 119.713 121.223 0.087 0.000 2.728 84 L HA 0.176 4.509 4.340 -0.012 0.000 0.238 84 L C 1.252 178.173 176.870 0.084 0.000 1.143 84 L CA -0.149 54.758 54.840 0.111 0.000 0.937 84 L CB 0.349 42.489 42.059 0.136 0.000 1.225 84 L HN 0.092 nan 8.230 nan 0.000 0.507 85 S N 0.049 115.787 115.700 0.062 0.000 2.584 85 S HA -0.003 4.460 4.470 -0.012 0.000 0.270 85 S C 1.565 176.215 174.600 0.082 0.000 1.346 85 S CA 0.197 58.430 58.200 0.056 0.000 1.018 85 S CB 1.126 64.347 63.200 0.035 0.000 0.899 85 S HN 0.398 nan 8.310 nan 0.000 0.542 86 S N 1.597 117.340 115.700 0.073 0.000 2.447 86 S HA -0.053 4.410 4.470 -0.012 0.000 0.233 86 S C 0.446 175.136 174.600 0.149 0.000 1.006 86 S CA 0.524 58.781 58.200 0.095 0.000 0.957 86 S CB -0.397 62.812 63.200 0.014 0.000 0.773 86 S HN 0.800 nan 8.310 nan 0.000 0.507 87 D N 1.935 122.390 120.400 0.092 0.000 2.295 87 D HA 0.193 4.826 4.640 -0.012 0.000 0.248 87 D C 0.999 177.311 176.300 0.020 0.000 1.154 87 D CA -0.710 53.338 54.000 0.081 0.000 0.857 87 D CB 0.758 41.586 40.800 0.047 0.000 1.117 87 D HN 0.432 nan 8.370 nan 0.000 0.468 88 I N 0.845 121.386 120.570 -0.049 0.000 3.646 88 I HA 0.000 4.163 4.170 -0.012 0.000 0.301 88 I C 1.112 177.024 176.117 -0.342 0.000 1.276 88 I CA -0.145 61.035 61.300 -0.201 0.000 1.254 88 I CB -0.209 37.599 38.000 -0.319 0.000 1.020 88 I HN 0.102 nan 8.210 nan 0.000 0.473 89 T N 1.848 116.201 114.554 -0.335 0.000 2.665 89 T HA -0.201 4.142 4.350 -0.012 0.000 0.268 89 T C 2.175 176.766 174.700 -0.181 0.000 1.035 89 T CA 2.016 63.931 62.100 -0.307 0.000 1.151 89 T CB -0.280 68.537 68.868 -0.086 0.000 0.862 89 T HN 0.644 nan 8.240 nan 0.000 0.438 90 A N 1.149 123.903 122.820 -0.110 0.000 1.902 90 A HA -0.099 4.214 4.320 -0.012 0.000 0.217 90 A C 2.648 180.181 177.584 -0.084 0.000 1.181 90 A CA 2.002 53.996 52.037 -0.072 0.000 0.623 90 A CB -0.907 18.070 19.000 -0.038 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.632 115.008 115.700 -0.100 0.000 2.355 91 S HA -0.114 4.349 4.470 -0.012 0.000 0.222 91 S C 1.921 176.426 174.600 -0.157 0.000 1.031 91 S CA 1.393 59.538 58.200 -0.091 0.000 0.993 91 S CB -0.399 62.752 63.200 -0.082 0.000 0.859 91 S HN 0.339 nan 8.310 nan 0.000 0.453 92 V N 2.634 122.395 119.914 -0.256 0.000 2.343 92 V HA -0.211 3.902 4.120 -0.012 0.000 0.247 92 V C 1.872 177.784 176.094 -0.305 0.000 1.051 92 V CA 1.717 63.812 62.300 -0.343 0.000 1.036 92 V CB -0.904 30.673 31.823 -0.411 0.000 0.654 92 V HN 0.513 nan 8.190 nan 0.000 0.451 93 N N -0.925 117.646 118.700 -0.216 0.000 2.142 93 N HA -0.214 4.519 4.740 -0.012 0.000 0.186 93 N C 1.926 177.354 175.510 -0.136 0.000 1.023 93 N CA 1.511 54.460 53.050 -0.169 0.000 0.852 93 N CB -0.274 38.154 38.487 -0.097 0.000 0.998 93 N HN 0.514 nan 8.380 nan 0.000 0.424 94 c N 1.021 119.560 118.600 -0.102 0.000 2.440 94 c HA 0.094 4.657 4.570 -0.012 0.000 0.278 94 c C 2.895 176.888 174.090 -0.162 0.000 1.295 94 c CA 0.851 57.129 56.329 -0.085 0.000 1.738 94 c CB -1.142 41.348 42.510 -0.033 0.000 1.987 94 c HN 0.461 nan 8.230 nan 0.000 0.492 95 A N 0.237 122.987 122.820 -0.116 0.000 1.940 95 A HA -0.193 4.120 4.320 -0.012 0.000 0.219 95 A C 2.215 179.787 177.584 -0.019 0.000 1.176 95 A CA 1.834 53.889 52.037 0.030 0.000 0.631 95 A CB -0.586 18.416 19.000 0.003 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.642 119.613 120.400 -0.241 0.000 2.097 96 K HA -0.159 4.154 4.320 -0.012 0.000 0.206 96 K C 2.161 178.755 176.600 -0.009 0.000 1.049 96 K CA 1.668 57.772 56.287 -0.304 0.000 0.933 96 K CB -0.105 32.046 32.500 -0.582 0.000 0.717 96 K HN 0.404 nan 8.250 nan 0.000 0.442 97 K N 1.221 121.586 120.400 -0.057 0.000 2.025 97 K HA -0.042 4.271 4.320 -0.012 0.000 0.207 97 K C 1.861 178.400 176.600 -0.102 0.000 1.049 97 K CA 0.992 57.276 56.287 -0.006 0.000 0.933 97 K CB -0.011 32.504 32.500 0.025 0.000 0.714 97 K HN 0.028 nan 8.250 nan 0.000 0.438 98 I N -0.202 120.120 120.570 -0.415 0.000 2.163 98 I HA -0.265 3.898 4.170 -0.012 0.000 0.243 98 I C 2.172 178.154 176.117 -0.225 0.000 1.085 98 I CA 1.032 61.901 61.300 -0.718 0.000 1.347 98 I CB -0.334 36.999 38.000 -1.112 0.000 1.044 98 I HN 0.028 nan 8.210 nan 0.000 0.408 99 V N 0.109 120.050 119.914 0.046 0.000 2.759 99 V HA -0.192 3.921 4.120 -0.012 0.000 0.256 99 V C 2.208 178.406 176.094 0.172 0.000 1.080 99 V CA 2.004 64.413 62.300 0.182 0.000 1.101 99 V CB -0.085 32.001 31.823 0.437 0.000 0.698 99 V HN 0.379 nan 8.190 nan 0.000 0.477 100 S N -0.635 115.169 115.700 0.173 0.000 2.603 100 S HA -0.051 4.412 4.470 -0.012 0.000 0.220 100 S C 1.228 175.888 174.600 0.099 0.000 0.967 100 S CA 0.684 58.972 58.200 0.147 0.000 0.920 100 S CB -0.207 63.093 63.200 0.167 0.000 0.773 100 S HN 0.672 nan 8.310 nan 0.000 0.529 101 D N 0.567 121.015 120.400 0.081 0.000 2.344 101 D HA 0.275 4.908 4.640 -0.012 0.000 0.242 101 D C 1.336 177.661 176.300 0.041 0.000 1.159 101 D CA 0.657 54.708 54.000 0.085 0.000 0.859 101 D CB -0.381 40.515 40.800 0.160 0.000 0.925 101 D HN 0.391 nan 8.370 nan 0.000 0.510 102 G N 0.355 109.179 108.800 0.040 0.000 2.313 102 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.215 102 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.215 102 G C 1.012 175.928 174.900 0.026 0.000 1.023 102 G CA -0.111 45.006 45.100 0.027 0.000 0.626 102 G HN 0.341 nan 8.290 nan 0.000 0.503 103 N N 1.744 120.452 118.700 0.013 0.000 2.204 103 N HA 0.381 5.114 4.740 -0.012 0.000 0.219 103 N C 1.535 177.066 175.510 0.035 0.000 1.151 103 N CA 1.343 54.404 53.050 0.019 0.000 0.867 103 N CB 0.996 39.474 38.487 -0.015 0.000 1.043 103 N HN 1.346 nan 8.380 nan 0.000 0.516 104 G N 2.077 110.906 108.800 0.048 0.000 2.582 104 G HA2 -0.354 3.599 3.960 -0.012 0.000 0.288 104 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.288 104 G C 0.726 175.520 174.900 -0.176 0.000 1.247 104 G CA 0.375 45.504 45.100 0.048 0.000 0.972 104 G HN 0.265 nan 8.290 nan 0.000 0.557 105 M N 1.610 120.858 119.600 -0.586 0.000 2.618 105 M HA 0.069 4.542 4.480 -0.012 0.000 0.240 105 M C 1.916 178.091 176.300 -0.208 0.000 1.123 105 M CA 0.246 55.063 55.300 -0.805 0.000 1.060 105 M CB -0.272 30.901 32.600 -2.379 0.000 1.535 105 M HN 0.458 nan 8.290 nan 0.000 0.507 106 N N 1.007 119.740 118.700 0.055 0.000 2.520 106 N HA -0.056 4.677 4.740 -0.012 0.000 0.185 106 N C 1.610 177.186 175.510 0.111 0.000 1.068 106 N CA 0.906 54.112 53.050 0.260 0.000 0.911 106 N CB 0.016 38.627 38.487 0.206 0.000 0.961 106 N HN 0.344 nan 8.380 nan 0.000 0.446 107 A N 0.248 123.036 122.820 -0.054 0.000 2.076 107 A HA -0.117 4.196 4.320 -0.012 0.000 0.220 107 A C 0.645 178.036 177.584 -0.322 0.000 1.160 107 A CA 0.589 52.462 52.037 -0.273 0.000 0.653 107 A CB -0.236 18.410 19.000 -0.590 0.000 0.801 107 A HN 0.293 nan 8.150 nan 0.000 0.455 108 W N -0.199 121.086 121.300 -0.026 0.000 2.283 108 W HA 0.370 5.023 4.660 -0.012 0.000 0.317 108 W C 1.027 177.610 176.519 0.107 0.000 1.042 108 W CA -0.630 56.731 57.345 0.026 0.000 1.348 108 W CB 1.208 30.658 29.460 -0.017 0.000 1.216 108 W HN 0.041 nan 8.180 nan 0.000 0.404 109 V N 4.580 124.626 119.914 0.219 0.000 2.626 109 V HA -0.217 3.896 4.120 -0.012 0.000 0.252 109 V C 1.898 178.082 176.094 0.150 0.000 1.067 109 V CA 2.707 65.102 62.300 0.158 0.000 1.081 109 V CB -0.159 31.716 31.823 0.087 0.000 0.686 109 V HN 0.556 nan 8.190 nan 0.000 0.468 110 A N -0.948 121.978 122.820 0.176 0.000 2.015 110 A HA -0.203 4.110 4.320 -0.012 0.000 0.219 110 A C 1.887 179.550 177.584 0.130 0.000 1.163 110 A CA 1.574 53.681 52.037 0.115 0.000 0.646 110 A CB -0.931 18.161 19.000 0.152 0.000 0.806 110 A HN 0.884 nan 8.150 nan 0.000 0.448 111 W N 0.850 122.182 121.300 0.054 0.000 2.379 111 W HA -0.180 4.472 4.660 -0.012 0.000 0.307 111 W C 2.356 178.876 176.519 0.002 0.000 1.200 111 W CA 1.968 59.309 57.345 -0.007 0.000 1.297 111 W CB -0.248 29.163 29.460 -0.081 0.000 1.140 111 W HN 0.297 nan 8.180 nan 0.000 0.507 112 R N 0.379 120.946 120.500 0.111 0.000 2.091 112 R HA -0.195 4.138 4.340 -0.012 0.000 0.238 112 R C 1.754 177.927 176.300 -0.211 0.000 1.136 112 R CA 2.118 58.150 56.100 -0.114 0.000 0.959 112 R CB -0.642 29.741 30.300 0.138 0.000 0.856 112 R HN 0.138 nan 8.270 nan 0.000 0.437 113 N N -0.198 118.426 118.700 -0.126 0.000 2.415 113 N HA -0.008 4.725 4.740 -0.012 0.000 0.176 113 N C 0.891 176.282 175.510 -0.199 0.000 1.042 113 N CA 0.854 53.820 53.050 -0.140 0.000 0.902 113 N CB 0.328 38.759 38.487 -0.094 0.000 0.986 113 N HN 0.330 nan 8.380 nan 0.000 0.447 114 R N -1.718 118.638 120.500 -0.239 0.000 2.513 114 R HA 0.325 4.658 4.340 -0.012 0.000 0.245 114 R C 0.916 177.117 176.300 -0.165 0.000 0.908 114 R CA 0.055 55.986 56.100 -0.282 0.000 1.023 114 R CB 0.524 30.480 30.300 -0.574 0.000 1.338 114 R HN 0.110 nan 8.270 nan 0.000 0.575 115 c N 0.479 118.919 118.600 -0.267 0.000 2.735 115 c HA 0.200 4.763 4.570 -0.012 0.000 0.444 115 c C 0.969 174.773 174.090 -0.476 0.000 1.331 115 c CA -0.491 55.689 56.329 -0.249 0.000 2.225 115 c CB 0.185 42.551 42.510 -0.241 0.000 2.917 115 c HN 0.242 nan 8.230 nan 0.000 0.567 116 K N 1.391 121.216 120.400 -0.958 0.000 2.472 116 K HA 0.310 4.623 4.320 -0.012 0.000 0.280 116 K C 1.138 177.512 176.600 -0.377 0.000 1.028 116 K CA 1.247 56.966 56.287 -0.947 0.000 1.045 116 K CB -0.149 31.656 32.500 -1.157 0.000 0.902 116 K HN 0.619 nan 8.250 nan 0.000 0.478 117 G N 2.582 111.265 108.800 -0.196 0.000 2.155 117 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.257 117 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.257 117 G C 0.163 175.034 174.900 -0.047 0.000 0.983 117 G CA 0.796 45.845 45.100 -0.086 0.000 0.676 117 G HN 0.839 nan 8.290 nan 0.000 0.528 118 T N -2.800 111.737 114.554 -0.028 0.000 2.937 118 T HA 0.563 4.906 4.350 -0.012 0.000 0.283 118 T C -0.167 174.576 174.700 0.071 0.000 1.012 118 T CA 0.134 62.251 62.100 0.027 0.000 0.997 118 T CB 2.104 71.009 68.868 0.061 0.000 1.136 118 T HN 0.082 nan 8.240 nan 0.000 0.551 119 D N 0.869 121.314 120.400 0.075 0.000 2.470 119 D HA 0.225 4.858 4.640 -0.012 0.000 0.226 119 D C 1.558 177.944 176.300 0.143 0.000 1.196 119 D CA -0.349 53.699 54.000 0.079 0.000 0.979 119 D CB -0.077 40.744 40.800 0.034 0.000 1.059 119 D HN 0.517 nan 8.370 nan 0.000 0.515 120 V N 1.389 121.431 119.914 0.213 0.000 2.913 120 V HA -0.165 3.948 4.120 -0.012 0.000 0.260 120 V C 1.985 178.280 176.094 0.335 0.000 1.098 120 V CA 0.909 63.434 62.300 0.376 0.000 1.121 120 V CB -0.486 31.525 31.823 0.313 0.000 0.714 120 V HN 0.477 nan 8.190 nan 0.000 0.487 121 Q N 0.764 120.676 119.800 0.187 0.000 2.226 121 Q HA -0.135 4.198 4.340 -0.012 0.000 0.204 121 Q C 2.341 178.394 176.000 0.089 0.000 0.975 121 Q CA 1.828 57.711 55.803 0.134 0.000 0.866 121 Q CB -0.260 28.529 28.738 0.086 0.000 0.915 121 Q HN 0.782 nan 8.270 nan 0.000 0.440 122 A N -0.750 122.077 122.820 0.011 0.000 2.070 122 A HA -0.166 4.147 4.320 -0.012 0.000 0.220 122 A C 1.494 178.972 177.584 -0.176 0.000 1.159 122 A CA 0.726 52.686 52.037 -0.129 0.000 0.656 122 A CB -0.946 17.897 19.000 -0.263 0.000 0.800 122 A HN 0.503 nan 8.150 nan 0.000 0.453 123 W N 0.134 121.468 121.300 0.058 0.000 2.525 123 W HA 0.059 4.711 4.660 -0.013 0.000 0.259 123 W C 1.504 178.053 176.519 0.049 0.000 1.253 123 W CA 0.851 58.233 57.345 0.062 0.000 1.262 123 W CB -0.088 29.417 29.460 0.075 0.000 1.122 123 W HN 0.488 nan 8.180 nan 0.000 0.607 124 I N -0.378 120.319 120.570 0.210 0.000 3.974 124 I HA 0.294 4.457 4.170 -0.012 0.000 0.334 124 I C 0.924 177.084 176.117 0.072 0.000 1.437 124 I CA -0.686 60.695 61.300 0.135 0.000 1.113 124 I CB -0.594 37.481 38.000 0.125 0.000 1.063 124 I HN -0.225 nan 8.210 nan 0.000 0.400 125 R N 1.644 122.169 120.500 0.042 0.000 2.585 125 R HA 0.320 4.653 4.340 -0.012 0.000 0.275 125 R C 0.893 177.201 176.300 0.013 0.000 1.018 125 R CA 0.758 56.865 56.100 0.011 0.000 1.072 125 R CB 0.116 30.401 30.300 -0.026 0.000 0.953 125 R HN 0.432 nan 8.270 nan 0.000 0.419 126 G N 1.827 110.634 108.800 0.011 0.000 2.234 126 G HA2 -0.327 3.626 3.960 -0.012 0.000 0.260 126 G HA3 -0.327 3.626 3.960 -0.012 0.000 0.260 126 G C 0.085 174.993 174.900 0.014 0.000 0.987 126 G CA 0.188 45.293 45.100 0.010 0.000 0.625 126 G HN 0.755 nan 8.290 nan 0.000 0.532 127 c N 1.069 119.682 118.600 0.021 0.000 2.527 127 c HA 0.597 5.160 4.570 -0.012 0.000 0.396 127 c C 1.186 175.286 174.090 0.016 0.000 1.289 127 c CA -0.655 55.686 56.329 0.020 0.000 2.047 127 c CB 0.677 43.203 42.510 0.027 0.000 2.568 127 c HN 0.595 nan 8.230 nan 0.000 0.573 128 R N 3.180 123.688 120.500 0.012 0.000 2.272 128 R HA 0.572 4.905 4.340 -0.012 0.000 0.334 128 R C -0.913 175.393 176.300 0.009 0.000 1.117 128 R CA 0.095 56.200 56.100 0.009 0.000 0.966 128 R CB -0.095 30.209 30.300 0.006 0.000 1.049 128 R HN 0.780 nan 8.270 nan 0.000 0.477 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502