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 1kxx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLNNY RGYSLGDWVc 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 0.000 176.603 176.600 0.006 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 2 V N 5.167 125.071 119.914 -0.015 0.000 2.334 2 V HA 0.359 4.472 4.120 -0.012 0.000 0.267 2 V C -0.089 176.028 176.094 0.038 0.000 1.040 2 V CA -0.500 61.850 62.300 0.083 0.000 0.866 2 V CB -0.106 31.765 31.823 0.080 0.000 1.019 2 V HN 0.537 nan 8.190 nan 0.000 0.468 3 F N 2.693 122.662 119.950 0.032 0.000 2.450 3 F HA 0.519 5.048 4.527 0.002 0.000 0.339 3 F C 1.322 177.045 175.800 -0.129 0.000 1.146 3 F CA 0.681 58.637 58.000 -0.074 0.000 1.267 3 F CB 0.775 39.675 39.000 -0.166 0.000 1.178 3 F HN 0.532 nan 8.300 nan 0.000 0.585 4 G N 1.944 110.760 108.800 0.027 0.000 2.451 4 G HA2 0.266 4.219 3.960 -0.012 0.000 0.303 4 G HA3 0.266 4.219 3.960 -0.012 0.000 0.303 4 G C 0.671 175.432 174.900 -0.232 0.000 1.166 4 G CA -0.624 44.451 45.100 -0.041 0.000 0.884 4 G HN 0.764 nan 8.290 nan 0.000 0.514 5 R N 0.239 120.598 120.500 -0.235 0.000 2.122 5 R HA -0.181 4.152 4.340 -0.012 0.000 0.236 5 R C 2.373 178.579 176.300 -0.157 0.000 1.129 5 R CA 2.512 58.444 56.100 -0.279 0.000 0.925 5 R CB -0.699 29.657 30.300 0.093 0.000 0.850 5 R HN 0.556 nan 8.270 nan 0.000 0.431 6 c N 0.326 118.900 118.600 -0.042 0.000 2.435 6 c HA -0.023 4.540 4.570 -0.012 0.000 0.279 6 c C 2.529 176.612 174.090 -0.013 0.000 1.321 6 c CA 0.687 57.010 56.329 -0.011 0.000 1.752 6 c CB -0.834 41.683 42.510 0.013 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.710 120.910 120.200 0.001 0.000 2.051 7 E HA -0.248 4.094 4.350 -0.012 0.000 0.192 7 E C 2.052 178.716 176.600 0.108 0.000 0.991 7 E CA 1.195 57.639 56.400 0.074 0.000 0.799 7 E CB -0.186 29.577 29.700 0.104 0.000 0.748 7 E HN 0.510 nan 8.360 nan 0.000 0.449 8 L N 0.817 122.039 121.223 -0.002 0.000 2.056 8 L HA -0.062 4.270 4.340 -0.012 0.000 0.207 8 L C 2.296 179.031 176.870 -0.225 0.000 1.078 8 L CA 2.128 56.793 54.840 -0.291 0.000 0.749 8 L CB -0.718 41.004 42.059 -0.563 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.378 122.358 122.820 -0.139 0.000 1.908 9 A HA -0.185 4.128 4.320 -0.012 0.000 0.218 9 A C 2.441 180.002 177.584 -0.038 0.000 1.181 9 A CA 2.065 54.065 52.037 -0.062 0.000 0.627 9 A CB -1.216 17.783 19.000 -0.002 0.000 0.818 9 A HN 0.586 nan 8.150 nan 0.000 0.445 10 A N -0.459 122.350 122.820 -0.018 0.000 1.930 10 A HA 0.242 4.555 4.320 -0.012 0.000 0.217 10 A C 2.475 180.064 177.584 0.008 0.000 1.175 10 A CA 1.858 53.897 52.037 0.003 0.000 0.627 10 A CB -0.894 18.116 19.000 0.018 0.000 0.815 10 A HN 1.037 nan 8.150 nan 0.000 0.443 11 A N -0.485 122.338 122.820 0.005 0.000 1.898 11 A HA -0.082 4.231 4.320 -0.012 0.000 0.216 11 A C 2.240 179.852 177.584 0.046 0.000 1.181 11 A CA 1.727 53.792 52.037 0.048 0.000 0.620 11 A CB -0.505 18.497 19.000 0.003 0.000 0.819 11 A HN 0.521 nan 8.150 nan 0.000 0.442 12 M N -0.935 118.601 119.600 -0.108 0.000 2.132 12 M HA -0.117 4.356 4.480 -0.012 0.000 0.263 12 M C 2.265 178.510 176.300 -0.093 0.000 1.065 12 M CA 1.875 57.075 55.300 -0.166 0.000 1.122 12 M CB -0.270 32.189 32.600 -0.236 0.000 1.365 12 M HN 0.469 nan 8.290 nan 0.000 0.411 13 K N 0.741 121.112 120.400 -0.048 0.000 2.026 13 K HA -0.224 4.089 4.320 -0.012 0.000 0.208 13 K C 2.118 178.700 176.600 -0.030 0.000 1.048 13 K CA 1.653 57.924 56.287 -0.026 0.000 0.929 13 K CB -0.132 32.365 32.500 -0.004 0.000 0.713 13 K HN 0.150 nan 8.250 nan 0.000 0.439 14 R N -0.214 120.271 120.500 -0.024 0.000 2.105 14 R HA -0.157 4.175 4.340 -0.012 0.000 0.239 14 R C 1.185 177.383 176.300 -0.170 0.000 1.135 14 R CA 1.900 57.949 56.100 -0.085 0.000 0.967 14 R CB -0.247 30.001 30.300 -0.086 0.000 0.861 14 R HN 0.370 nan 8.270 nan 0.000 0.442 15 H N -0.998 118.000 119.070 -0.119 0.000 2.547 15 H HA 0.215 4.763 4.556 -0.014 0.000 0.274 15 H C 0.762 175.987 175.328 -0.172 0.000 1.024 15 H CA 0.795 56.752 56.048 -0.150 0.000 1.155 15 H CB 0.470 30.114 29.762 -0.197 0.000 1.344 15 H HN 0.577 nan 8.280 nan 0.000 0.598 16 G N 0.411 109.174 108.800 -0.061 0.000 2.198 16 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.260 16 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.260 16 G C 0.932 175.790 174.900 -0.071 0.000 1.025 16 G CA 0.531 45.606 45.100 -0.042 0.000 0.769 16 G HN 0.485 nan 8.290 nan 0.000 0.507 17 L N -0.052 121.057 121.223 -0.189 0.000 2.307 17 L HA 0.086 4.419 4.340 -0.012 0.000 0.211 17 L C 1.721 178.553 176.870 -0.064 0.000 1.099 17 L CA 0.733 55.354 54.840 -0.364 0.000 0.816 17 L CB -0.263 41.285 42.059 -0.852 0.000 0.952 17 L HN 0.628 nan 8.230 nan 0.000 0.455 18 N N 0.099 118.817 118.700 0.029 0.000 2.434 18 N HA -0.116 4.617 4.740 -0.012 0.000 0.268 18 N C 0.071 175.694 175.510 0.189 0.000 1.256 18 N CA 0.231 53.371 53.050 0.150 0.000 0.914 18 N CB -0.017 38.528 38.487 0.098 0.000 1.088 18 N HN 0.153 nan 8.380 nan 0.000 0.478 19 N N -0.946 117.913 118.700 0.265 0.000 2.782 19 N HA -0.287 4.445 4.740 -0.012 0.000 0.251 19 N C -1.366 174.278 175.510 0.223 0.000 1.101 19 N CA 0.562 53.736 53.050 0.206 0.000 0.764 19 N CB -1.520 37.032 38.487 0.108 0.000 1.122 19 N HN 0.716 nan 8.380 nan 0.000 0.561 20 Y N 1.397 121.837 120.300 0.233 0.000 2.496 20 Y HA 0.277 4.820 4.550 -0.011 0.000 0.334 20 Y C 1.051 177.130 175.900 0.299 0.000 1.080 20 Y CA 0.009 58.227 58.100 0.197 0.000 1.355 20 Y CB 0.381 38.911 38.460 0.118 0.000 1.193 20 Y HN 0.102 nan 8.280 nan 0.000 0.523 21 R N 4.002 124.353 120.500 -0.249 0.000 3.770 21 R HA -0.190 4.143 4.340 -0.012 0.000 0.305 21 R C 0.883 177.167 176.300 -0.027 0.000 1.184 21 R CA 1.015 57.063 56.100 -0.086 0.000 0.823 21 R CB -1.819 28.568 30.300 0.145 0.000 1.285 21 R HN 1.442 nan 8.270 nan 0.000 0.499 22 G N -2.589 106.183 108.800 -0.047 0.000 2.159 22 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.256 22 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.256 22 G C -0.190 174.565 174.900 -0.241 0.000 0.977 22 G CA 0.406 45.413 45.100 -0.154 0.000 0.652 22 G HN 0.360 nan 8.290 nan 0.000 0.531 23 Y N 2.025 122.366 120.300 0.068 0.000 2.326 23 Y HA 0.543 5.086 4.550 -0.012 0.000 0.337 23 Y C 1.202 177.176 175.900 0.122 0.000 1.023 23 Y CA -0.227 57.861 58.100 -0.020 0.000 1.143 23 Y CB 1.397 39.655 38.460 -0.336 0.000 1.183 23 Y HN 0.369 nan 8.280 nan 0.000 0.485 24 S N 2.353 118.177 115.700 0.205 0.000 2.589 24 S HA 0.020 4.482 4.470 -0.012 0.000 0.265 24 S C 1.027 175.817 174.600 0.317 0.000 1.342 24 S CA -0.680 57.655 58.200 0.225 0.000 1.005 24 S CB 0.721 64.021 63.200 0.166 0.000 0.909 24 S HN 0.731 nan 8.310 nan 0.000 0.555 25 L N 2.343 123.735 121.223 0.282 0.000 2.131 25 L HA 0.115 4.448 4.340 -0.012 0.000 0.210 25 L C 2.470 179.492 176.870 0.253 0.000 1.092 25 L CA 2.271 57.279 54.840 0.279 0.000 0.759 25 L CB -1.549 40.610 42.059 0.166 0.000 0.903 25 L HN 1.026 nan 8.230 nan 0.000 0.435 26 G N -1.363 107.577 108.800 0.233 0.000 2.418 26 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.217 26 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.217 26 G C 1.353 176.395 174.900 0.236 0.000 1.158 26 G CA 0.808 46.072 45.100 0.272 0.000 0.771 26 G HN 0.399 nan 8.290 nan 0.000 0.545 27 D N 0.265 120.780 120.400 0.190 0.000 2.097 27 D HA -0.115 4.518 4.640 -0.012 0.000 0.195 27 D C 2.197 178.432 176.300 -0.110 0.000 0.989 27 D CA 0.928 55.002 54.000 0.125 0.000 0.827 27 D CB -0.203 40.611 40.800 0.023 0.000 0.966 27 D HN 0.566 nan 8.370 nan 0.000 0.456 28 W N 1.022 122.273 121.300 -0.082 0.000 2.388 28 W HA -0.115 4.538 4.660 -0.012 0.000 0.294 28 W C 2.540 178.934 176.519 -0.208 0.000 1.212 28 W CA 0.105 57.309 57.345 -0.234 0.000 1.271 28 W CB -0.587 28.738 29.460 -0.225 0.000 1.126 28 W HN -0.193 nan 8.180 nan 0.000 0.535 29 V N -0.591 119.376 119.914 0.087 0.000 2.379 29 V HA -0.308 3.804 4.120 -0.012 0.000 0.245 29 V C 2.158 178.103 176.094 -0.249 0.000 1.044 29 V CA 1.671 63.972 62.300 0.002 0.000 1.036 29 V CB -1.078 30.797 31.823 0.086 0.000 0.664 29 V HN 0.422 nan 8.190 nan 0.000 0.453 30 c N 0.515 118.848 118.600 -0.444 0.000 2.432 30 c HA -0.115 4.448 4.570 -0.012 0.000 0.277 30 c C 3.094 176.947 174.090 -0.394 0.000 1.249 30 c CA 0.973 56.789 56.329 -0.855 0.000 1.725 30 c CB -1.177 41.090 42.510 -0.406 0.000 2.028 30 c HN 0.575 nan 8.230 nan 0.000 0.477 31 A N 0.424 123.159 122.820 -0.142 0.000 1.877 31 A HA 0.081 4.393 4.320 -0.012 0.000 0.216 31 A C 2.495 179.971 177.584 -0.181 0.000 1.186 31 A CA 2.343 54.321 52.037 -0.098 0.000 0.620 31 A CB -1.240 17.603 19.000 -0.261 0.000 0.822 31 A HN 0.883 nan 8.150 nan 0.000 0.443 32 A N -0.099 122.610 122.820 -0.185 0.000 1.933 32 A HA -0.151 4.161 4.320 -0.012 0.000 0.218 32 A C 2.049 179.461 177.584 -0.287 0.000 1.175 32 A CA 2.412 54.377 52.037 -0.120 0.000 0.628 32 A CB -0.421 18.593 19.000 0.024 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.444 33 K N -0.348 119.686 120.400 -0.610 0.000 2.009 33 K HA -0.132 4.181 4.320 -0.012 0.000 0.210 33 K C 1.230 177.260 176.600 -0.951 0.000 1.049 33 K CA 2.041 57.521 56.287 -1.344 0.000 0.929 33 K CB -0.705 30.734 32.500 -1.769 0.000 0.714 33 K HN 0.363 nan 8.250 nan 0.000 0.440 34 F N 0.908 120.636 119.950 -0.369 0.000 2.710 34 F HA 0.149 4.670 4.527 -0.010 0.000 0.298 34 F C 2.058 177.785 175.800 -0.122 0.000 1.137 34 F CA 0.431 58.307 58.000 -0.206 0.000 1.444 34 F CB 0.029 38.941 39.000 -0.146 0.000 1.111 34 F HN 0.096 nan 8.300 nan 0.000 0.580 35 E N -0.226 119.971 120.200 -0.005 0.000 2.075 35 E HA -0.033 4.309 4.350 -0.012 0.000 0.190 35 E C 1.979 178.583 176.600 0.007 0.000 0.969 35 E CA 1.548 57.975 56.400 0.044 0.000 0.815 35 E CB -0.195 29.540 29.700 0.060 0.000 0.776 35 E HN 0.361 nan 8.360 nan 0.000 0.457 36 S N -0.874 114.790 115.700 -0.060 0.000 2.787 36 S HA 0.119 4.582 4.470 -0.012 0.000 0.255 36 S C 0.423 174.971 174.600 -0.087 0.000 1.051 36 S CA 0.259 58.437 58.200 -0.037 0.000 1.124 36 S CB 0.267 63.476 63.200 0.015 0.000 1.104 36 S HN 0.097 nan 8.310 nan 0.000 0.623 37 N N 1.031 119.579 118.700 -0.253 0.000 2.747 37 N HA -0.218 4.515 4.740 -0.012 0.000 0.249 37 N C -0.393 174.985 175.510 -0.221 0.000 1.107 37 N CA 0.910 53.735 53.050 -0.375 0.000 0.707 37 N CB -2.358 36.026 38.487 -0.173 0.000 1.054 37 N HN 0.547 nan 8.380 nan 0.000 0.555 38 F N -3.904 116.013 119.950 -0.055 0.000 2.953 38 F HA -0.263 4.257 4.527 -0.012 0.000 0.292 38 F C 0.733 176.591 175.800 0.096 0.000 0.747 38 F CA 0.776 58.782 58.000 0.010 0.000 1.222 38 F CB -2.150 36.878 39.000 0.046 0.000 1.457 38 F HN 0.449 nan 8.300 nan 0.000 0.383 39 N N 0.865 119.686 118.700 0.202 0.000 2.437 39 N HA 0.324 5.057 4.740 -0.012 0.000 0.259 39 N C 1.151 176.748 175.510 0.145 0.000 0.983 39 N CA 0.570 53.717 53.050 0.161 0.000 0.937 39 N CB 1.240 39.783 38.487 0.094 0.000 1.122 39 N HN 0.195 nan 8.380 nan 0.000 0.499 40 T N 0.795 115.454 114.554 0.176 0.000 2.962 40 T HA -0.127 4.216 4.350 -0.012 0.000 0.270 40 T C 0.944 175.713 174.700 0.116 0.000 1.088 40 T CA 1.203 63.394 62.100 0.150 0.000 1.127 40 T CB -0.104 68.873 68.868 0.180 0.000 0.883 40 T HN 0.591 nan 8.240 nan 0.000 0.493 41 Q N 0.858 120.717 119.800 0.099 0.000 2.320 41 Q HA 0.470 4.803 4.340 -0.012 0.000 0.201 41 Q C 0.696 176.740 176.000 0.075 0.000 0.910 41 Q CA -0.254 55.602 55.803 0.087 0.000 0.946 41 Q CB 0.187 28.966 28.738 0.068 0.000 1.062 41 Q HN 0.691 nan 8.270 nan 0.000 0.503 42 A N 1.764 124.624 122.820 0.068 0.000 2.477 42 A HA 0.322 4.635 4.320 -0.012 0.000 0.246 42 A C 0.370 177.957 177.584 0.005 0.000 1.078 42 A CA 0.225 52.283 52.037 0.036 0.000 0.770 42 A CB 0.177 19.197 19.000 0.034 0.000 1.011 42 A HN 0.223 nan 8.150 nan 0.000 0.494 43 T N 0.321 114.845 114.554 -0.049 0.000 2.916 43 T HA 0.683 5.026 4.350 -0.012 0.000 0.305 43 T C -1.040 173.577 174.700 -0.138 0.000 1.119 43 T CA -1.046 60.950 62.100 -0.175 0.000 1.008 43 T CB 1.578 70.311 68.868 -0.226 0.000 1.129 43 T HN 0.569 nan 8.240 nan 0.000 0.480 44 N N 1.092 119.686 118.700 -0.178 0.000 2.425 44 N HA 0.326 5.058 4.740 -0.012 0.000 0.289 44 N C -1.265 174.177 175.510 -0.112 0.000 1.074 44 N CA -0.655 52.334 53.050 -0.100 0.000 0.905 44 N CB 3.294 41.753 38.487 -0.046 0.000 1.586 44 N HN 0.627 nan 8.380 nan 0.000 0.490 45 R N 1.525 121.979 120.500 -0.077 0.000 2.410 45 R HA 0.343 4.676 4.340 -0.012 0.000 0.288 45 R C -0.245 176.042 176.300 -0.022 0.000 1.051 45 R CA -0.380 55.688 56.100 -0.054 0.000 1.021 45 R CB 0.691 30.968 30.300 -0.037 0.000 1.032 45 R HN 0.499 nan 8.270 nan 0.000 0.481 46 N N 0.245 118.940 118.700 -0.008 0.000 2.485 46 N HA 0.081 4.814 4.740 -0.012 0.000 0.280 46 N C 0.712 176.227 175.510 0.008 0.000 1.205 46 N CA -0.114 52.941 53.050 0.009 0.000 0.959 46 N CB 1.643 40.146 38.487 0.027 0.000 1.206 46 N HN 0.664 nan 8.380 nan 0.000 0.545 47 T N -2.533 112.028 114.554 0.012 0.000 2.915 47 T HA -0.166 4.177 4.350 -0.012 0.000 0.269 47 T C 0.900 175.604 174.700 0.007 0.000 1.071 47 T CA 1.038 63.143 62.100 0.009 0.000 1.132 47 T CB -0.275 68.599 68.868 0.010 0.000 0.878 47 T HN 0.603 nan 8.240 nan 0.000 0.479 48 D N 1.424 121.830 120.400 0.010 0.000 2.352 48 D HA 0.166 4.799 4.640 -0.012 0.000 0.232 48 D C 1.674 177.968 176.300 -0.010 0.000 1.055 48 D CA 0.613 54.615 54.000 0.002 0.000 0.891 48 D CB -0.926 39.880 40.800 0.009 0.000 0.897 48 D HN 0.616 nan 8.370 nan 0.000 0.529 49 G N 0.180 108.978 108.800 -0.004 0.000 2.234 49 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.260 49 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.260 49 G C 0.526 175.425 174.900 -0.002 0.000 0.987 49 G CA 0.645 45.742 45.100 -0.006 0.000 0.625 49 G HN 0.818 nan 8.290 nan 0.000 0.532 50 S N -0.529 115.171 115.700 -0.000 0.000 2.634 50 S HA 0.740 5.202 4.470 -0.012 0.000 0.261 50 S C 0.039 174.656 174.600 0.029 0.000 1.271 50 S CA 0.670 58.882 58.200 0.019 0.000 0.985 50 S CB 1.969 65.176 63.200 0.011 0.000 0.968 50 S HN 0.709 nan 8.310 nan 0.000 0.568 51 T N 1.028 115.618 114.554 0.060 0.000 2.900 51 T HA 0.493 4.836 4.350 -0.012 0.000 0.295 51 T C -1.651 172.990 174.700 -0.098 0.000 1.044 51 T CA -0.716 61.336 62.100 -0.082 0.000 0.995 51 T CB 1.466 70.209 68.868 -0.209 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.350 121.623 120.400 -0.211 0.000 2.193 52 D HA 0.441 5.074 4.640 -0.012 0.000 0.244 52 D C -0.992 175.142 176.300 -0.276 0.000 1.064 52 D CA -0.042 53.917 54.000 -0.069 0.000 0.845 52 D CB 1.113 41.923 40.800 0.015 0.000 1.148 52 D HN 0.404 nan 8.370 nan 0.000 0.464 53 Y N 0.338 120.700 120.300 0.103 0.000 2.409 53 Y HA 0.523 5.065 4.550 -0.014 0.000 0.343 53 Y C 1.125 177.078 175.900 0.087 0.000 0.973 53 Y CA -0.398 57.753 58.100 0.086 0.000 1.064 53 Y CB 2.156 40.664 38.460 0.079 0.000 1.207 53 Y HN 0.640 nan 8.280 nan 0.000 0.452 54 G N 1.822 110.750 108.800 0.213 0.000 2.725 54 G HA2 -0.294 3.658 3.960 -0.012 0.000 0.220 54 G HA3 -0.294 3.658 3.960 -0.012 0.000 0.220 54 G C 0.566 175.530 174.900 0.107 0.000 1.357 54 G CA -0.085 45.105 45.100 0.151 0.000 0.866 54 G HN 0.857 nan 8.290 nan 0.000 0.548 55 I N -0.314 120.303 120.570 0.077 0.000 2.335 55 I HA -0.001 4.162 4.170 -0.012 0.000 0.251 55 I C 2.103 178.234 176.117 0.024 0.000 1.129 55 I CA 1.640 62.966 61.300 0.044 0.000 1.402 55 I CB -0.120 37.875 38.000 -0.007 0.000 1.069 55 I HN 0.386 nan 8.210 nan 0.000 0.424 56 L N 0.229 121.485 121.223 0.055 0.000 2.728 56 L HA 0.184 4.517 4.340 -0.012 0.000 0.238 56 L C 0.083 177.138 176.870 0.309 0.000 1.143 56 L CA -0.125 54.769 54.840 0.090 0.000 0.937 56 L CB 0.208 42.300 42.059 0.056 0.000 1.225 56 L HN 0.193 nan 8.230 nan 0.000 0.507 57 Q N 1.072 121.007 119.800 0.225 0.000 2.453 57 Q HA -0.182 4.151 4.340 -0.012 0.000 0.330 57 Q C -0.210 175.950 176.000 0.268 0.000 1.417 57 Q CA 0.925 56.863 55.803 0.225 0.000 0.902 57 Q CB -1.736 27.120 28.738 0.197 0.000 1.154 57 Q HN 0.486 nan 8.270 nan 0.000 0.395 58 I N 1.096 121.832 120.570 0.278 0.000 2.533 58 I HA 0.041 4.204 4.170 -0.012 0.000 0.284 58 I C 1.351 177.674 176.117 0.344 0.000 1.109 58 I CA 0.066 61.519 61.300 0.256 0.000 1.412 58 I CB 0.451 38.581 38.000 0.215 0.000 1.396 58 I HN 0.169 nan 8.210 nan 0.000 0.543 59 N N 4.007 122.937 118.700 0.385 0.000 2.520 59 N HA -0.007 4.726 4.740 -0.012 0.000 0.273 59 N C 1.032 176.782 175.510 0.399 0.000 1.155 59 N CA -0.034 53.257 53.050 0.402 0.000 0.967 59 N CB 1.200 39.939 38.487 0.420 0.000 1.092 59 N HN 0.724 nan 8.380 nan 0.000 0.457 60 S N 3.448 119.323 115.700 0.291 0.000 2.489 60 S HA -0.075 4.388 4.470 -0.012 0.000 0.228 60 S C 1.751 176.337 174.600 -0.023 0.000 0.995 60 S CA 0.282 58.587 58.200 0.174 0.000 0.934 60 S CB 0.024 63.367 63.200 0.240 0.000 0.771 60 S HN 0.699 nan 8.310 nan 0.000 0.522 61 R N -0.248 120.171 120.500 -0.135 0.000 2.115 61 R HA -0.018 4.314 4.340 -0.012 0.000 0.230 61 R C 1.225 177.028 176.300 -0.827 0.000 1.111 61 R CA 1.739 57.526 56.100 -0.520 0.000 0.976 61 R CB -0.104 29.776 30.300 -0.699 0.000 0.870 61 R HN 0.629 nan 8.270 nan 0.000 0.445 62 W N -2.350 118.776 121.300 -0.290 0.000 2.952 62 W HA 0.233 4.886 4.660 -0.013 0.000 0.251 62 W C 1.354 177.401 176.519 -0.787 0.000 1.144 62 W CA -0.630 56.305 57.345 -0.683 0.000 1.551 62 W CB -0.431 28.309 29.460 -1.201 0.000 0.978 62 W HN -0.005 nan 8.180 nan 0.000 0.648 63 W N 0.366 121.796 121.300 0.218 0.000 2.683 63 W HA 0.250 4.903 4.660 -0.012 0.000 0.267 63 W C 0.860 177.415 176.519 0.059 0.000 1.243 63 W CA 0.204 57.624 57.345 0.125 0.000 1.380 63 W CB -0.412 29.117 29.460 0.116 0.000 1.063 63 W HN -0.277 nan 8.180 nan 0.000 0.599 64 c N -0.767 117.944 118.600 0.184 0.000 3.171 64 c HA 0.680 5.243 4.570 -0.012 0.000 0.308 64 c C -0.657 173.426 174.090 -0.012 0.000 1.334 64 c CA -1.427 54.944 56.329 0.069 0.000 1.473 64 c CB 0.997 43.528 42.510 0.035 0.000 1.866 64 c HN 0.189 nan 8.230 nan 0.000 0.465 65 N N 0.732 119.400 118.700 -0.052 0.000 2.424 65 N HA 0.489 5.221 4.740 -0.012 0.000 0.271 65 N C 0.081 175.530 175.510 -0.103 0.000 0.985 65 N CA -0.110 52.901 53.050 -0.066 0.000 0.921 65 N CB 1.027 39.483 38.487 -0.052 0.000 1.149 65 N HN 0.845 nan 8.380 nan 0.000 0.492 66 D N 2.403 122.755 120.400 -0.080 0.000 2.469 66 D HA 0.181 4.813 4.640 -0.012 0.000 0.215 66 D C 1.069 177.356 176.300 -0.022 0.000 1.154 66 D CA 0.131 54.085 54.000 -0.076 0.000 0.832 66 D CB -0.335 40.454 40.800 -0.017 0.000 1.008 66 D HN 0.706 nan 8.370 nan 0.000 0.506 67 G N 2.160 110.943 108.800 -0.028 0.000 2.175 67 G HA2 -0.393 3.559 3.960 -0.012 0.000 0.265 67 G HA3 -0.393 3.559 3.960 -0.012 0.000 0.265 67 G C 0.880 175.775 174.900 -0.009 0.000 0.979 67 G CA 0.691 45.779 45.100 -0.020 0.000 0.663 67 G HN 0.671 nan 8.290 nan 0.000 0.533 68 R N -1.289 119.212 120.500 0.001 0.000 2.569 68 R HA 0.365 4.698 4.340 -0.012 0.000 0.422 68 R C -0.364 175.933 176.300 -0.005 0.000 0.980 68 R CA 0.269 56.372 56.100 0.004 0.000 1.164 68 R CB 0.083 30.397 30.300 0.024 0.000 1.520 68 R HN 0.167 nan 8.270 nan 0.000 0.567 69 T N 3.036 117.577 114.554 -0.022 0.000 2.893 69 T HA 0.365 4.707 4.350 -0.012 0.000 0.324 69 T C -2.632 172.019 174.700 -0.083 0.000 1.082 69 T CA -1.550 60.520 62.100 -0.049 0.000 0.983 69 T CB 1.780 70.616 68.868 -0.054 0.000 1.005 69 T HN -0.003 nan 8.240 nan 0.000 0.475 70 P HA 0.296 nan 4.420 nan 0.000 0.263 70 P C 1.009 178.230 177.300 -0.132 0.000 1.195 70 P CA 0.723 63.771 63.100 -0.088 0.000 0.762 70 P CB 0.318 31.977 31.700 -0.068 0.000 0.799 71 G N 2.006 110.726 108.800 -0.133 0.000 2.147 71 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.244 71 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.244 71 G C 0.426 175.176 174.900 -0.250 0.000 1.005 71 G CA 0.084 45.080 45.100 -0.174 0.000 0.713 71 G HN 0.741 nan 8.290 nan 0.000 0.515 72 S N -0.895 114.675 115.700 -0.217 0.000 2.560 72 S HA 0.386 4.848 4.470 -0.012 0.000 0.284 72 S C 1.709 176.173 174.600 -0.228 0.000 1.327 72 S CA 0.350 58.397 58.200 -0.255 0.000 1.055 72 S CB 0.580 63.683 63.200 -0.162 0.000 0.868 72 S HN 0.465 nan 8.310 nan 0.000 0.506 73 R N 2.404 122.739 120.500 -0.274 0.000 2.254 73 R HA 0.104 4.436 4.340 -0.012 0.000 0.195 73 R C 0.426 176.653 176.300 -0.122 0.000 0.957 73 R CA 0.287 56.277 56.100 -0.183 0.000 1.024 73 R CB -0.250 29.950 30.300 -0.167 0.000 0.952 73 R HN 0.821 nan 8.270 nan 0.000 0.484 74 N N 1.419 120.052 118.700 -0.112 0.000 2.699 74 N HA -0.194 4.539 4.740 -0.012 0.000 0.256 74 N C 0.265 175.776 175.510 0.002 0.000 0.993 74 N CA 0.242 53.270 53.050 -0.037 0.000 0.759 74 N CB -1.022 37.447 38.487 -0.030 0.000 0.906 74 N HN 0.281 nan 8.380 nan 0.000 0.541 75 L N -1.510 119.704 121.223 -0.015 0.000 2.265 75 L HA -0.162 4.171 4.340 -0.012 0.000 0.215 75 L C 1.957 178.945 176.870 0.196 0.000 1.117 75 L CA 1.148 56.021 54.840 0.055 0.000 0.782 75 L CB -0.222 41.786 42.059 -0.085 0.000 0.914 75 L HN 0.476 nan 8.230 nan 0.000 0.441 76 c N -0.323 118.425 118.600 0.246 0.000 2.697 76 c HA 0.139 4.702 4.570 -0.012 0.000 0.267 76 c C 1.005 175.160 174.090 0.109 0.000 1.278 76 c CA -0.713 55.739 56.329 0.205 0.000 1.708 76 c CB -1.454 41.193 42.510 0.228 0.000 1.860 76 c HN 0.567 nan 8.230 nan 0.000 0.589 77 N N 1.934 120.682 118.700 0.079 0.000 2.688 77 N HA -0.180 4.552 4.740 -0.012 0.000 0.258 77 N C -0.653 174.873 175.510 0.028 0.000 1.016 77 N CA 1.456 54.531 53.050 0.041 0.000 0.747 77 N CB -1.092 37.417 38.487 0.036 0.000 0.895 77 N HN 0.749 nan 8.380 nan 0.000 0.543 78 I N -3.894 116.690 120.570 0.023 0.000 2.841 78 I HA 0.598 4.760 4.170 -0.012 0.000 0.298 78 I C -2.823 173.278 176.117 -0.025 0.000 1.304 78 I CA -2.165 59.137 61.300 0.003 0.000 1.019 78 I CB 2.843 40.850 38.000 0.010 0.000 1.282 78 I HN -0.268 nan 8.210 nan 0.000 0.432 79 P HA 0.178 nan 4.420 nan 0.000 0.279 79 P C 0.498 177.711 177.300 -0.144 0.000 1.239 79 P CA -0.232 62.816 63.100 -0.086 0.000 0.789 79 P CB 1.509 33.167 31.700 -0.069 0.000 0.933 80 c N 1.528 119.964 118.600 -0.273 0.000 2.411 80 c HA -0.138 4.424 4.570 -0.012 0.000 0.279 80 c C 2.969 176.806 174.090 -0.421 0.000 1.288 80 c CA 1.788 57.805 56.329 -0.519 0.000 1.764 80 c CB -1.953 39.810 42.510 -1.245 0.000 1.974 80 c HN 0.715 nan 8.230 nan 0.000 0.498 81 S N 2.093 117.633 115.700 -0.266 0.000 2.400 81 S HA -0.141 4.322 4.470 -0.012 0.000 0.232 81 S C 1.962 176.537 174.600 -0.042 0.000 1.025 81 S CA 1.364 59.503 58.200 -0.102 0.000 0.993 81 S CB -0.578 62.591 63.200 -0.053 0.000 0.808 81 S HN 0.667 nan 8.310 nan 0.000 0.478 82 A N 1.918 124.707 122.820 -0.052 0.000 2.024 82 A HA 0.136 4.449 4.320 -0.012 0.000 0.220 82 A C 2.178 179.761 177.584 -0.002 0.000 1.164 82 A CA 1.246 53.271 52.037 -0.020 0.000 0.643 82 A CB -0.814 18.172 19.000 -0.022 0.000 0.806 82 A HN 0.594 nan 8.150 nan 0.000 0.451 83 L N -0.878 120.344 121.223 -0.001 0.000 2.465 83 L HA 0.008 4.341 4.340 -0.012 0.000 0.224 83 L C 1.538 178.457 176.870 0.081 0.000 1.145 83 L CA 0.344 55.210 54.840 0.044 0.000 0.834 83 L CB -0.291 41.815 42.059 0.078 0.000 0.944 83 L HN 0.365 nan 8.230 nan 0.000 0.451 84 L N -1.508 119.765 121.223 0.084 0.000 2.607 84 L HA 0.126 4.459 4.340 -0.012 0.000 0.228 84 L C 1.379 178.295 176.870 0.078 0.000 1.123 84 L CA -0.223 54.679 54.840 0.103 0.000 0.890 84 L CB 0.113 42.247 42.059 0.125 0.000 1.103 84 L HN 0.084 nan 8.230 nan 0.000 0.468 85 S N 0.137 115.871 115.700 0.057 0.000 2.576 85 S HA -0.033 4.429 4.470 -0.012 0.000 0.272 85 S C 1.540 176.183 174.600 0.073 0.000 1.352 85 S CA 0.231 58.460 58.200 0.049 0.000 1.021 85 S CB 0.996 64.215 63.200 0.032 0.000 0.887 85 S HN 0.408 nan 8.310 nan 0.000 0.542 86 S N 1.428 117.165 115.700 0.062 0.000 2.489 86 S HA -0.005 4.458 4.470 -0.012 0.000 0.228 86 S C 0.346 175.026 174.600 0.133 0.000 0.995 86 S CA 0.322 58.569 58.200 0.079 0.000 0.934 86 S CB -0.313 62.889 63.200 0.004 0.000 0.771 86 S HN 0.788 nan 8.310 nan 0.000 0.522 87 D N 1.953 122.403 120.400 0.085 0.000 2.280 87 D HA 0.211 4.844 4.640 -0.012 0.000 0.243 87 D C 1.025 177.331 176.300 0.011 0.000 1.129 87 D CA -0.788 53.256 54.000 0.073 0.000 0.848 87 D CB 0.769 41.598 40.800 0.048 0.000 1.107 87 D HN 0.395 nan 8.370 nan 0.000 0.471 88 I N 0.845 121.372 120.570 -0.072 0.000 3.564 88 I HA -0.020 4.142 4.170 -0.012 0.000 0.294 88 I C 1.136 177.050 176.117 -0.339 0.000 1.289 88 I CA -0.090 61.075 61.300 -0.224 0.000 1.325 88 I CB -0.297 37.480 38.000 -0.372 0.000 1.039 88 I HN 0.133 nan 8.210 nan 0.000 0.474 89 T N 2.064 116.436 114.554 -0.303 0.000 2.624 89 T HA -0.266 4.077 4.350 -0.012 0.000 0.268 89 T C 2.142 176.763 174.700 -0.132 0.000 1.041 89 T CA 2.255 64.227 62.100 -0.213 0.000 1.159 89 T CB -0.357 68.525 68.868 0.024 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 1.077 123.849 122.820 -0.081 0.000 1.902 90 A HA -0.077 4.236 4.320 -0.012 0.000 0.217 90 A C 2.635 180.178 177.584 -0.070 0.000 1.181 90 A CA 1.939 53.945 52.037 -0.052 0.000 0.623 90 A CB -0.822 18.165 19.000 -0.022 0.000 0.818 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 S N -0.518 115.127 115.700 -0.092 0.000 2.382 91 S HA -0.112 4.350 4.470 -0.012 0.000 0.228 91 S C 1.884 176.389 174.600 -0.157 0.000 1.027 91 S CA 1.391 59.539 58.200 -0.086 0.000 0.991 91 S CB -0.365 62.784 63.200 -0.085 0.000 0.823 91 S HN 0.347 nan 8.310 nan 0.000 0.469 92 V N 2.637 122.399 119.914 -0.253 0.000 2.358 92 V HA -0.190 3.923 4.120 -0.012 0.000 0.246 92 V C 1.836 177.752 176.094 -0.298 0.000 1.047 92 V CA 1.691 63.779 62.300 -0.352 0.000 1.035 92 V CB -0.920 30.648 31.823 -0.424 0.000 0.658 92 V HN 0.510 nan 8.190 nan 0.000 0.452 93 N N -0.878 117.707 118.700 -0.191 0.000 2.166 93 N HA -0.215 4.517 4.740 -0.012 0.000 0.186 93 N C 1.904 177.346 175.510 -0.113 0.000 1.019 93 N CA 1.500 54.465 53.050 -0.141 0.000 0.856 93 N CB -0.285 38.162 38.487 -0.067 0.000 0.993 93 N HN 0.508 nan 8.380 nan 0.000 0.426 94 c N 0.882 119.432 118.600 -0.083 0.000 2.466 94 c HA 0.138 4.700 4.570 -0.012 0.000 0.278 94 c C 2.902 176.919 174.090 -0.122 0.000 1.288 94 c CA 0.802 57.101 56.329 -0.050 0.000 1.722 94 c CB -1.137 41.378 42.510 0.008 0.000 2.017 94 c HN 0.475 nan 8.230 nan 0.000 0.488 95 A N 0.283 123.047 122.820 -0.095 0.000 1.978 95 A HA -0.215 4.097 4.320 -0.012 0.000 0.220 95 A C 2.183 179.761 177.584 -0.011 0.000 1.170 95 A CA 1.897 53.962 52.037 0.046 0.000 0.636 95 A CB -0.595 18.388 19.000 -0.027 0.000 0.810 95 A HN 0.778 nan 8.150 nan 0.000 0.448 96 K N -0.267 119.999 120.400 -0.224 0.000 2.097 96 K HA -0.125 4.187 4.320 -0.012 0.000 0.206 96 K C 1.999 178.602 176.600 0.005 0.000 1.049 96 K CA 1.563 57.682 56.287 -0.281 0.000 0.933 96 K CB -0.127 32.052 32.500 -0.534 0.000 0.717 96 K HN 0.483 nan 8.250 nan 0.000 0.442 97 K N 0.573 120.952 120.400 -0.036 0.000 2.062 97 K HA -0.042 4.271 4.320 -0.012 0.000 0.205 97 K C 2.119 178.662 176.600 -0.095 0.000 1.051 97 K CA 1.049 57.348 56.287 0.021 0.000 0.941 97 K CB -0.086 32.465 32.500 0.085 0.000 0.719 97 K HN 0.091 nan 8.250 nan 0.000 0.440 98 I N 0.666 120.986 120.570 -0.416 0.000 2.142 98 I HA -0.255 3.908 4.170 -0.012 0.000 0.240 98 I C 2.388 178.359 176.117 -0.244 0.000 1.078 98 I CA 0.962 61.822 61.300 -0.735 0.000 1.343 98 I CB -0.373 36.948 38.000 -1.132 0.000 1.046 98 I HN -0.036 nan 8.210 nan 0.000 0.405 99 V N 0.129 120.069 119.914 0.043 0.000 2.720 99 V HA -0.231 3.882 4.120 -0.012 0.000 0.256 99 V C 2.225 178.420 176.094 0.168 0.000 1.082 99 V CA 2.220 64.626 62.300 0.176 0.000 1.101 99 V CB -0.130 31.941 31.823 0.414 0.000 0.693 99 V HN 0.387 nan 8.190 nan 0.000 0.479 100 S N -0.733 115.072 115.700 0.175 0.000 2.528 100 S HA -0.055 4.408 4.470 -0.012 0.000 0.219 100 S C 1.414 176.075 174.600 0.103 0.000 0.985 100 S CA 0.731 59.026 58.200 0.159 0.000 0.914 100 S CB -0.175 63.138 63.200 0.189 0.000 0.776 100 S HN 0.760 nan 8.310 nan 0.000 0.526 101 D N 0.955 121.403 120.400 0.079 0.000 2.389 101 D HA 0.000 4.633 4.640 -0.012 0.000 0.221 101 D C 1.463 177.792 176.300 0.049 0.000 0.974 101 D CA 1.300 55.352 54.000 0.087 0.000 0.923 101 D CB -0.186 40.688 40.800 0.123 0.000 0.892 101 D HN 0.467 nan 8.370 nan 0.000 0.518 102 G N -0.389 108.437 108.800 0.043 0.000 2.436 102 G HA2 -0.267 3.685 3.960 -0.012 0.000 0.204 102 G HA3 -0.267 3.685 3.960 -0.012 0.000 0.204 102 G C 1.046 175.963 174.900 0.028 0.000 1.026 102 G CA 0.114 45.234 45.100 0.032 0.000 0.658 102 G HN 0.339 nan 8.290 nan 0.000 0.499 103 N N 1.810 120.514 118.700 0.006 0.000 2.280 103 N HA 0.315 5.048 4.740 -0.012 0.000 0.192 103 N C 1.596 177.121 175.510 0.024 0.000 1.109 103 N CA 1.354 54.410 53.050 0.010 0.000 0.855 103 N CB 0.548 39.019 38.487 -0.026 0.000 0.974 103 N HN 1.139 nan 8.380 nan 0.000 0.482 104 G N 1.738 110.555 108.800 0.028 0.000 2.564 104 G HA2 -0.339 3.613 3.960 -0.012 0.000 0.273 104 G HA3 -0.339 3.613 3.960 -0.012 0.000 0.273 104 G C 0.650 175.427 174.900 -0.205 0.000 1.242 104 G CA 0.175 45.282 45.100 0.012 0.000 0.951 104 G HN 0.252 nan 8.290 nan 0.000 0.564 105 M N 1.555 120.772 119.600 -0.640 0.000 2.659 105 M HA 0.029 4.502 4.480 -0.012 0.000 0.243 105 M C 1.940 178.162 176.300 -0.130 0.000 1.111 105 M CA 0.490 55.330 55.300 -0.767 0.000 1.070 105 M CB -0.377 30.855 32.600 -2.280 0.000 1.525 105 M HN 0.467 nan 8.290 nan 0.000 0.517 106 N N 0.957 119.696 118.700 0.066 0.000 2.520 106 N HA -0.048 4.685 4.740 -0.012 0.000 0.185 106 N C 1.602 177.177 175.510 0.109 0.000 1.068 106 N CA 0.895 54.105 53.050 0.266 0.000 0.911 106 N CB 0.031 38.643 38.487 0.209 0.000 0.961 106 N HN 0.347 nan 8.380 nan 0.000 0.446 107 A N 0.165 122.948 122.820 -0.061 0.000 2.070 107 A HA -0.099 4.214 4.320 -0.012 0.000 0.220 107 A C 0.613 178.008 177.584 -0.315 0.000 1.159 107 A CA 0.512 52.374 52.037 -0.292 0.000 0.656 107 A CB -0.177 18.441 19.000 -0.635 0.000 0.800 107 A HN 0.282 nan 8.150 nan 0.000 0.453 108 W N -0.228 121.064 121.300 -0.013 0.000 2.283 108 W HA 0.355 5.008 4.660 -0.012 0.000 0.317 108 W C 1.025 177.609 176.519 0.107 0.000 1.042 108 W CA -0.864 56.502 57.345 0.035 0.000 1.348 108 W CB 1.150 30.610 29.460 -0.000 0.000 1.216 108 W HN 0.020 nan 8.180 nan 0.000 0.404 109 V N 4.720 124.769 119.914 0.225 0.000 2.469 109 V HA -0.313 3.800 4.120 -0.012 0.000 0.251 109 V C 1.986 178.161 176.094 0.136 0.000 1.064 109 V CA 2.998 65.388 62.300 0.150 0.000 1.066 109 V CB -0.281 31.596 31.823 0.089 0.000 0.667 109 V HN 0.595 nan 8.190 nan 0.000 0.461 110 A N -1.439 121.487 122.820 0.177 0.000 1.968 110 A HA -0.215 4.098 4.320 -0.012 0.000 0.217 110 A C 1.899 179.547 177.584 0.106 0.000 1.169 110 A CA 1.588 53.694 52.037 0.116 0.000 0.638 110 A CB -0.904 18.194 19.000 0.164 0.000 0.812 110 A HN 0.850 nan 8.150 nan 0.000 0.446 111 W N 0.626 121.953 121.300 0.046 0.000 2.379 111 W HA -0.126 4.526 4.660 -0.013 0.000 0.307 111 W C 2.366 178.881 176.519 -0.006 0.000 1.200 111 W CA 1.873 59.211 57.345 -0.012 0.000 1.297 111 W CB -0.251 29.166 29.460 -0.072 0.000 1.140 111 W HN 0.263 nan 8.180 nan 0.000 0.507 112 R N 0.169 120.699 120.500 0.051 0.000 2.083 112 R HA -0.207 4.126 4.340 -0.012 0.000 0.237 112 R C 1.849 178.000 176.300 -0.248 0.000 1.137 112 R CA 2.052 58.066 56.100 -0.143 0.000 0.951 112 R CB -0.579 29.776 30.300 0.093 0.000 0.851 112 R HN 0.173 nan 8.270 nan 0.000 0.434 113 N N -0.161 118.448 118.700 -0.152 0.000 2.416 113 N HA -0.038 4.694 4.740 -0.012 0.000 0.177 113 N C 0.845 176.213 175.510 -0.238 0.000 1.036 113 N CA 0.911 53.862 53.050 -0.166 0.000 0.901 113 N CB 0.286 38.709 38.487 -0.107 0.000 0.976 113 N HN 0.307 nan 8.380 nan 0.000 0.444 114 R N -1.694 118.628 120.500 -0.298 0.000 2.521 114 R HA 0.335 4.667 4.340 -0.012 0.000 0.289 114 R C 0.783 176.912 176.300 -0.284 0.000 0.936 114 R CA 0.016 55.885 56.100 -0.386 0.000 1.089 114 R CB 0.460 30.314 30.300 -0.743 0.000 1.348 114 R HN 0.115 nan 8.270 nan 0.000 0.536 115 c N 0.516 118.905 118.600 -0.352 0.000 2.553 115 c HA 0.195 4.758 4.570 -0.012 0.000 0.447 115 c C 1.010 174.802 174.090 -0.497 0.000 1.351 115 c CA -0.415 55.728 56.329 -0.309 0.000 2.354 115 c CB 0.183 42.508 42.510 -0.309 0.000 2.905 115 c HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.405 121.204 120.400 -1.002 0.000 2.491 116 K HA 0.286 4.599 4.320 -0.012 0.000 0.279 116 K C 1.081 177.464 176.600 -0.362 0.000 1.026 116 K CA 1.289 57.036 56.287 -0.899 0.000 1.070 116 K CB -0.210 31.614 32.500 -1.126 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.594 111.284 108.800 -0.183 0.000 2.143 117 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.248 117 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.248 117 G C 0.071 174.937 174.900 -0.056 0.000 0.991 117 G CA 0.692 45.740 45.100 -0.087 0.000 0.689 117 G HN 0.831 nan 8.290 nan 0.000 0.522 118 T N -3.080 111.451 114.554 -0.038 0.000 2.940 118 T HA 0.567 4.910 4.350 -0.012 0.000 0.288 118 T C -0.128 174.607 174.700 0.059 0.000 1.045 118 T CA 0.108 62.214 62.100 0.010 0.000 1.018 118 T CB 2.141 71.026 68.868 0.028 0.000 1.151 118 T HN 0.060 nan 8.240 nan 0.000 0.529 119 D N 1.478 121.912 120.400 0.057 0.000 2.597 119 D HA 0.080 4.713 4.640 -0.012 0.000 0.228 119 D C 1.690 178.060 176.300 0.116 0.000 1.120 119 D CA -0.249 53.786 54.000 0.059 0.000 1.083 119 D CB -0.550 40.258 40.800 0.015 0.000 1.116 119 D HN 0.538 nan 8.370 nan 0.000 0.487 120 V N 0.728 120.758 119.914 0.193 0.000 2.867 120 V HA -0.260 3.852 4.120 -0.012 0.000 0.260 120 V C 1.721 177.999 176.094 0.307 0.000 1.099 120 V CA 1.218 63.729 62.300 0.352 0.000 1.122 120 V CB -0.827 31.200 31.823 0.340 0.000 0.708 120 V HN 0.224 nan 8.190 nan 0.000 0.490 121 Q N 1.790 121.691 119.800 0.169 0.000 2.226 121 Q HA 0.069 4.402 4.340 -0.012 0.000 0.204 121 Q C 2.384 178.431 176.000 0.078 0.000 0.975 121 Q CA 1.863 57.742 55.803 0.126 0.000 0.866 121 Q CB -0.809 27.976 28.738 0.077 0.000 0.915 121 Q HN 0.745 nan 8.270 nan 0.000 0.440 122 A N -0.170 122.645 122.820 -0.008 0.000 2.024 122 A HA -0.182 4.131 4.320 -0.012 0.000 0.220 122 A C 1.464 178.929 177.584 -0.198 0.000 1.164 122 A CA 1.100 53.045 52.037 -0.153 0.000 0.643 122 A CB -0.980 17.847 19.000 -0.289 0.000 0.806 122 A HN 0.596 nan 8.150 nan 0.000 0.451 123 W N 0.073 121.421 121.300 0.080 0.000 2.465 123 W HA -0.002 4.650 4.660 -0.014 0.000 0.268 123 W C 1.700 178.260 176.519 0.068 0.000 1.242 123 W CA 1.022 58.421 57.345 0.090 0.000 1.248 123 W CB -0.127 29.402 29.460 0.116 0.000 1.118 123 W HN 0.530 nan 8.180 nan 0.000 0.587 124 I N -2.423 118.283 120.570 0.228 0.000 4.082 124 I HA 0.331 4.494 4.170 -0.012 0.000 0.337 124 I C 1.020 177.186 176.117 0.081 0.000 1.352 124 I CA -0.607 60.783 61.300 0.150 0.000 1.097 124 I CB -0.338 37.745 38.000 0.140 0.000 1.048 124 I HN -0.335 nan 8.210 nan 0.000 0.393 125 R N 2.152 122.682 120.500 0.049 0.000 2.570 125 R HA 0.314 4.646 4.340 -0.012 0.000 0.277 125 R C 1.330 177.639 176.300 0.015 0.000 1.039 125 R CA 1.597 57.708 56.100 0.017 0.000 1.065 125 R CB 0.325 30.614 30.300 -0.018 0.000 0.964 125 R HN 0.560 nan 8.270 nan 0.000 0.428 126 G N 2.539 111.347 108.800 0.014 0.000 2.253 126 G HA2 -0.311 3.641 3.960 -0.012 0.000 0.251 126 G HA3 -0.311 3.641 3.960 -0.012 0.000 0.251 126 G C 0.041 174.952 174.900 0.019 0.000 0.998 126 G CA 0.122 45.229 45.100 0.012 0.000 0.621 126 G HN 0.695 nan 8.290 nan 0.000 0.524 127 c N 1.232 119.848 118.600 0.027 0.000 2.593 127 c HA 0.591 5.153 4.570 -0.012 0.000 0.409 127 c C 1.178 175.281 174.090 0.022 0.000 1.304 127 c CA -0.559 55.786 56.329 0.027 0.000 2.007 127 c CB 0.550 43.081 42.510 0.035 0.000 2.614 127 c HN 0.576 nan 8.230 nan 0.000 0.585 128 R N 3.134 123.645 120.500 0.018 0.000 2.248 128 R HA 0.542 4.875 4.340 -0.012 0.000 0.337 128 R C -0.755 175.555 176.300 0.016 0.000 1.106 128 R CA 0.011 56.120 56.100 0.015 0.000 0.959 128 R CB -0.078 30.229 30.300 0.011 0.000 1.075 128 R HN 0.755 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.850 54.840 0.018 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502