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 1lyo_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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 2 V N 4.922 124.819 119.914 -0.027 0.000 2.364 2 V HA 0.400 4.513 4.120 -0.012 0.000 0.272 2 V C -0.157 175.945 176.094 0.014 0.000 1.036 2 V CA -0.444 61.903 62.300 0.078 0.000 0.880 2 V CB 0.217 32.086 31.823 0.076 0.000 0.991 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.434 122.404 119.950 0.033 0.000 2.378 3 F HA 0.643 5.172 4.527 0.003 0.000 0.319 3 F C 1.184 176.899 175.800 -0.141 0.000 1.155 3 F CA 0.376 58.325 58.000 -0.086 0.000 1.157 3 F CB 0.973 39.850 39.000 -0.204 0.000 1.252 3 F HN 0.536 nan 8.300 nan 0.000 0.550 4 G N 0.744 109.576 108.800 0.053 0.000 2.434 4 G HA2 0.305 4.257 3.960 -0.012 0.000 0.330 4 G HA3 0.305 4.257 3.960 -0.012 0.000 0.330 4 G C 0.510 175.251 174.900 -0.266 0.000 1.155 4 G CA -0.641 44.437 45.100 -0.038 0.000 0.917 4 G HN 0.732 nan 8.290 nan 0.000 0.493 5 R N 0.131 120.478 120.500 -0.254 0.000 2.094 5 R HA -0.164 4.169 4.340 -0.012 0.000 0.239 5 R C 2.205 178.409 176.300 -0.160 0.000 1.137 5 R CA 2.414 58.341 56.100 -0.289 0.000 0.943 5 R CB -0.586 29.785 30.300 0.118 0.000 0.850 5 R HN 0.550 nan 8.270 nan 0.000 0.433 6 c N 0.216 118.789 118.600 -0.045 0.000 2.450 6 c HA 0.012 4.575 4.570 -0.012 0.000 0.279 6 c C 2.502 176.585 174.090 -0.012 0.000 1.335 6 c CA 0.512 56.835 56.329 -0.011 0.000 1.749 6 c CB -0.689 41.830 42.510 0.015 0.000 1.963 6 c HN 0.651 nan 8.230 nan 0.000 0.501 7 E N 0.797 121.002 120.200 0.009 0.000 2.072 7 E HA -0.218 4.125 4.350 -0.012 0.000 0.191 7 E C 2.046 178.719 176.600 0.121 0.000 0.985 7 E CA 0.994 57.453 56.400 0.098 0.000 0.801 7 E CB -0.128 29.656 29.700 0.141 0.000 0.750 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.817 122.006 121.223 -0.055 0.000 2.072 8 L HA 0.012 4.345 4.340 -0.012 0.000 0.205 8 L C 2.315 179.021 176.870 -0.272 0.000 1.079 8 L CA 2.018 56.600 54.840 -0.430 0.000 0.752 8 L CB -0.718 40.918 42.059 -0.706 0.000 0.906 8 L HN 0.166 nan 8.230 nan 0.000 0.436 9 A N -0.253 122.468 122.820 -0.164 0.000 1.917 9 A HA -0.215 4.098 4.320 -0.012 0.000 0.219 9 A C 2.450 180.003 177.584 -0.053 0.000 1.182 9 A CA 2.187 54.178 52.037 -0.077 0.000 0.633 9 A CB -1.258 17.736 19.000 -0.011 0.000 0.819 9 A HN 0.590 nan 8.150 nan 0.000 0.448 10 A N -0.371 122.431 122.820 -0.031 0.000 1.898 10 A HA 0.195 4.508 4.320 -0.012 0.000 0.216 10 A C 2.518 180.098 177.584 -0.006 0.000 1.181 10 A CA 2.060 54.092 52.037 -0.009 0.000 0.620 10 A CB -1.039 17.968 19.000 0.011 0.000 0.819 10 A HN 1.125 nan 8.150 nan 0.000 0.442 11 A N -0.667 122.154 122.820 0.001 0.000 1.933 11 A HA -0.103 4.210 4.320 -0.012 0.000 0.218 11 A C 2.232 179.860 177.584 0.073 0.000 1.175 11 A CA 1.807 53.885 52.037 0.068 0.000 0.628 11 A CB -0.512 18.512 19.000 0.039 0.000 0.814 11 A HN 0.542 nan 8.150 nan 0.000 0.444 12 M N -1.164 118.380 119.600 -0.093 0.000 2.200 12 M HA -0.068 4.405 4.480 -0.012 0.000 0.265 12 M C 2.228 178.457 176.300 -0.119 0.000 1.066 12 M CA 1.617 56.822 55.300 -0.159 0.000 1.127 12 M CB -0.185 32.273 32.600 -0.237 0.000 1.379 12 M HN 0.440 nan 8.290 nan 0.000 0.420 13 K N 0.726 121.082 120.400 -0.073 0.000 2.025 13 K HA -0.181 4.132 4.320 -0.012 0.000 0.207 13 K C 2.138 178.700 176.600 -0.065 0.000 1.049 13 K CA 1.394 57.647 56.287 -0.057 0.000 0.933 13 K CB -0.086 32.398 32.500 -0.027 0.000 0.714 13 K HN 0.145 nan 8.250 nan 0.000 0.438 14 R N -0.336 120.123 120.500 -0.068 0.000 2.193 14 R HA -0.130 4.203 4.340 -0.012 0.000 0.229 14 R C 0.950 177.109 176.300 -0.234 0.000 1.110 14 R CA 1.548 57.565 56.100 -0.137 0.000 0.988 14 R CB -0.092 30.113 30.300 -0.159 0.000 0.871 14 R HN 0.366 nan 8.270 nan 0.000 0.458 15 H N -1.346 117.643 119.070 -0.135 0.000 2.526 15 H HA 0.231 4.779 4.556 -0.014 0.000 0.274 15 H C 0.407 175.610 175.328 -0.208 0.000 0.999 15 H CA 0.635 56.583 56.048 -0.166 0.000 1.157 15 H CB 0.937 30.580 29.762 -0.198 0.000 1.407 15 H HN 0.459 nan 8.280 nan 0.000 0.568 16 G N 0.903 109.640 108.800 -0.104 0.000 2.326 16 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.286 16 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.286 16 G C 0.538 175.314 174.900 -0.206 0.000 1.096 16 G CA 0.350 45.382 45.100 -0.114 0.000 1.003 16 G HN 0.460 nan 8.290 nan 0.000 0.503 17 L N -0.857 120.210 121.223 -0.261 0.000 2.537 17 L HA 0.202 4.535 4.340 -0.012 0.000 0.224 17 L C 1.270 178.032 176.870 -0.181 0.000 1.065 17 L CA -0.230 54.321 54.840 -0.482 0.000 0.860 17 L CB 0.051 41.576 42.059 -0.890 0.000 1.086 17 L HN 0.306 nan 8.230 nan 0.000 0.482 18 D N 1.896 122.273 120.400 -0.038 0.000 2.520 18 D HA -0.135 4.497 4.640 -0.012 0.000 0.243 18 D C 0.548 176.943 176.300 0.158 0.000 1.160 18 D CA 0.777 54.833 54.000 0.094 0.000 0.877 18 D CB 0.208 41.043 40.800 0.058 0.000 1.150 18 D HN 0.142 nan 8.370 nan 0.000 0.494 19 N N 2.290 121.133 118.700 0.238 0.000 2.708 19 N HA -0.329 4.404 4.740 -0.012 0.000 0.251 19 N C -0.523 175.112 175.510 0.210 0.000 1.123 19 N CA 0.414 53.583 53.050 0.198 0.000 0.739 19 N CB -1.431 37.115 38.487 0.099 0.000 1.113 19 N HN 0.544 nan 8.380 nan 0.000 0.561 20 Y N 2.082 122.506 120.300 0.206 0.000 2.569 20 Y HA 0.018 4.562 4.550 -0.011 0.000 0.332 20 Y C 1.387 177.462 175.900 0.292 0.000 1.120 20 Y CA 0.492 58.693 58.100 0.167 0.000 1.416 20 Y CB 0.399 38.883 38.460 0.039 0.000 1.210 20 Y HN 0.052 nan 8.280 nan 0.000 0.528 21 R N 3.847 124.069 120.500 -0.464 0.000 3.863 21 R HA -0.228 4.104 4.340 -0.012 0.000 0.313 21 R C 1.034 177.262 176.300 -0.119 0.000 1.202 21 R CA 1.123 57.067 56.100 -0.261 0.000 0.852 21 R CB -1.959 28.271 30.300 -0.116 0.000 1.292 21 R HN 1.454 nan 8.270 nan 0.000 0.519 22 G N -1.592 107.142 108.800 -0.111 0.000 2.213 22 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.226 22 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.226 22 G C -0.198 174.537 174.900 -0.275 0.000 0.992 22 G CA 0.197 45.163 45.100 -0.223 0.000 0.632 22 G HN 0.283 nan 8.290 nan 0.000 0.511 23 Y N 3.183 123.521 120.300 0.064 0.000 2.504 23 Y HA 0.519 5.062 4.550 -0.012 0.000 0.351 23 Y C 1.380 177.402 175.900 0.203 0.000 0.988 23 Y CA -0.170 57.940 58.100 0.016 0.000 1.239 23 Y CB 0.808 39.107 38.460 -0.268 0.000 1.128 23 Y HN 0.388 nan 8.280 nan 0.000 0.525 24 S N 2.153 117.990 115.700 0.228 0.000 2.587 24 S HA -0.021 4.442 4.470 -0.012 0.000 0.260 24 S C 1.200 176.004 174.600 0.340 0.000 1.353 24 S CA -0.713 57.631 58.200 0.240 0.000 0.995 24 S CB 0.669 63.964 63.200 0.159 0.000 0.912 24 S HN 0.692 nan 8.310 nan 0.000 0.568 25 L N 2.084 123.482 121.223 0.292 0.000 2.042 25 L HA 0.073 4.406 4.340 -0.012 0.000 0.210 25 L C 2.581 179.607 176.870 0.261 0.000 1.076 25 L CA 2.448 57.465 54.840 0.294 0.000 0.749 25 L CB -1.717 40.441 42.059 0.164 0.000 0.893 25 L HN 1.018 nan 8.230 nan 0.000 0.432 26 G N -0.972 107.966 108.800 0.229 0.000 2.462 26 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.220 26 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.220 26 G C 1.492 176.495 174.900 0.172 0.000 1.121 26 G CA 0.865 46.123 45.100 0.264 0.000 0.758 26 G HN 0.474 nan 8.290 nan 0.000 0.559 27 N N 0.141 118.907 118.700 0.111 0.000 2.142 27 N HA -0.096 4.636 4.740 -0.012 0.000 0.186 27 N C 1.972 177.303 175.510 -0.298 0.000 1.023 27 N CA 1.162 54.186 53.050 -0.043 0.000 0.852 27 N CB -0.283 38.071 38.487 -0.223 0.000 0.998 27 N HN 0.598 nan 8.380 nan 0.000 0.424 28 W N 1.152 122.346 121.300 -0.177 0.000 2.418 28 W HA -0.005 4.648 4.660 -0.012 0.000 0.292 28 W C 2.326 178.664 176.519 -0.302 0.000 1.213 28 W CA 0.013 57.173 57.345 -0.308 0.000 1.283 28 W CB -0.724 28.573 29.460 -0.271 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.348 119.546 119.914 -0.033 0.000 2.307 29 V HA -0.323 3.790 4.120 -0.012 0.000 0.245 29 V C 2.235 178.035 176.094 -0.490 0.000 1.045 29 V CA 1.727 63.950 62.300 -0.129 0.000 1.024 29 V CB -1.263 30.561 31.823 0.001 0.000 0.651 29 V HN 0.416 nan 8.190 nan 0.000 0.449 30 c N 0.558 118.653 118.600 -0.842 0.000 2.398 30 c HA -0.195 4.368 4.570 -0.012 0.000 0.276 30 c C 3.105 176.768 174.090 -0.712 0.000 1.222 30 c CA 1.174 56.684 56.329 -1.364 0.000 1.746 30 c CB -1.228 40.816 42.510 -0.778 0.000 2.039 30 c HN 0.590 nan 8.230 nan 0.000 0.470 31 A N 0.231 122.846 122.820 -0.342 0.000 1.902 31 A HA 0.089 4.402 4.320 -0.012 0.000 0.217 31 A C 2.485 179.909 177.584 -0.267 0.000 1.181 31 A CA 2.382 54.287 52.037 -0.219 0.000 0.623 31 A CB -1.218 17.562 19.000 -0.366 0.000 0.818 31 A HN 0.882 nan 8.150 nan 0.000 0.443 32 A N -0.032 122.623 122.820 -0.274 0.000 1.877 32 A HA -0.175 4.138 4.320 -0.012 0.000 0.216 32 A C 2.066 179.480 177.584 -0.284 0.000 1.186 32 A CA 2.476 54.418 52.037 -0.159 0.000 0.620 32 A CB -0.473 18.520 19.000 -0.011 0.000 0.822 32 A HN 0.474 nan 8.150 nan 0.000 0.443 33 K N -0.439 119.594 120.400 -0.612 0.000 2.001 33 K HA -0.159 4.154 4.320 -0.012 0.000 0.214 33 K C 1.301 177.432 176.600 -0.781 0.000 1.050 33 K CA 2.102 57.677 56.287 -1.187 0.000 0.934 33 K CB -0.725 30.839 32.500 -1.561 0.000 0.718 33 K HN 0.369 nan 8.250 nan 0.000 0.443 34 F N 1.053 120.821 119.950 -0.302 0.000 2.615 34 F HA 0.120 4.641 4.527 -0.010 0.000 0.297 34 F C 2.056 177.800 175.800 -0.093 0.000 1.124 34 F CA 0.568 58.472 58.000 -0.160 0.000 1.451 34 F CB -0.078 38.857 39.000 -0.109 0.000 1.103 34 F HN 0.122 nan 8.300 nan 0.000 0.569 35 E N -0.439 119.778 120.200 0.028 0.000 2.102 35 E HA -0.015 4.328 4.350 -0.012 0.000 0.190 35 E C 1.825 178.447 176.600 0.037 0.000 0.971 35 E CA 1.468 57.909 56.400 0.069 0.000 0.821 35 E CB -0.118 29.633 29.700 0.084 0.000 0.777 35 E HN 0.394 nan 8.360 nan 0.000 0.460 36 S N -1.377 114.311 115.700 -0.020 0.000 2.817 36 S HA 0.143 4.606 4.470 -0.012 0.000 0.262 36 S C 0.297 174.878 174.600 -0.031 0.000 1.051 36 S CA 0.066 58.268 58.200 0.002 0.000 1.185 36 S CB 0.109 63.335 63.200 0.044 0.000 1.152 36 S HN 0.190 nan 8.310 nan 0.000 0.653 37 N N 0.938 119.541 118.700 -0.161 0.000 2.747 37 N HA -0.184 4.549 4.740 -0.012 0.000 0.249 37 N C -0.734 174.717 175.510 -0.098 0.000 1.107 37 N CA 0.678 53.578 53.050 -0.248 0.000 0.707 37 N CB -1.540 36.890 38.487 -0.096 0.000 1.054 37 N HN 0.414 nan 8.380 nan 0.000 0.555 38 F N -3.278 116.662 119.950 -0.017 0.000 3.034 38 F HA -0.261 4.259 4.527 -0.012 0.000 0.286 38 F C 0.592 176.465 175.800 0.123 0.000 0.804 38 F CA 0.800 58.823 58.000 0.039 0.000 1.161 38 F CB -2.041 37.007 39.000 0.079 0.000 1.317 38 F HN 0.370 nan 8.300 nan 0.000 0.453 39 N N 0.613 119.453 118.700 0.234 0.000 2.444 39 N HA 0.319 5.052 4.740 -0.012 0.000 0.262 39 N C 1.139 176.746 175.510 0.162 0.000 0.974 39 N CA 0.507 53.666 53.050 0.182 0.000 0.933 39 N CB 1.256 39.811 38.487 0.113 0.000 1.137 39 N HN 0.177 nan 8.380 nan 0.000 0.498 40 T N 0.752 115.419 114.554 0.188 0.000 2.962 40 T HA -0.122 4.221 4.350 -0.012 0.000 0.270 40 T C 1.022 175.796 174.700 0.123 0.000 1.088 40 T CA 1.210 63.406 62.100 0.160 0.000 1.127 40 T CB -0.077 68.900 68.868 0.182 0.000 0.883 40 T HN 0.569 nan 8.240 nan 0.000 0.493 41 Q N 0.783 120.646 119.800 0.104 0.000 2.403 41 Q HA 0.450 4.783 4.340 -0.012 0.000 0.203 41 Q C 0.831 176.878 176.000 0.079 0.000 0.932 41 Q CA -0.185 55.673 55.803 0.091 0.000 0.945 41 Q CB 0.102 28.882 28.738 0.071 0.000 1.045 41 Q HN 0.711 nan 8.270 nan 0.000 0.511 42 A N 1.633 124.497 122.820 0.073 0.000 2.511 42 A HA 0.271 4.584 4.320 -0.012 0.000 0.242 42 A C 0.353 177.940 177.584 0.005 0.000 1.069 42 A CA 0.256 52.318 52.037 0.041 0.000 0.763 42 A CB 0.153 19.179 19.000 0.043 0.000 1.001 42 A HN 0.224 nan 8.150 nan 0.000 0.498 43 T N 0.407 114.932 114.554 -0.049 0.000 2.909 43 T HA 0.693 5.035 4.350 -0.012 0.000 0.299 43 T C -0.949 173.671 174.700 -0.133 0.000 1.073 43 T CA -1.079 60.917 62.100 -0.173 0.000 0.999 43 T CB 1.587 70.325 68.868 -0.215 0.000 1.098 43 T HN 0.567 nan 8.240 nan 0.000 0.477 44 N N 0.983 119.578 118.700 -0.175 0.000 2.478 44 N HA 0.358 5.091 4.740 -0.012 0.000 0.291 44 N C -1.335 174.110 175.510 -0.108 0.000 1.090 44 N CA -0.731 52.260 53.050 -0.099 0.000 0.911 44 N CB 2.847 41.307 38.487 -0.044 0.000 1.546 44 N HN 0.525 nan 8.380 nan 0.000 0.500 45 R N 1.494 121.949 120.500 -0.074 0.000 2.340 45 R HA 0.311 4.644 4.340 -0.012 0.000 0.300 45 R C -0.541 175.743 176.300 -0.027 0.000 1.069 45 R CA 0.012 56.080 56.100 -0.053 0.000 0.984 45 R CB 0.048 30.326 30.300 -0.037 0.000 1.003 45 R HN 0.566 nan 8.270 nan 0.000 0.459 46 N N -0.032 118.657 118.700 -0.018 0.000 2.483 46 N HA 0.187 4.920 4.740 -0.012 0.000 0.285 46 N C 0.552 176.061 175.510 -0.003 0.000 1.210 46 N CA -0.214 52.834 53.050 -0.003 0.000 0.931 46 N CB 1.431 39.923 38.487 0.009 0.000 1.220 46 N HN 0.722 nan 8.380 nan 0.000 0.542 47 T N -2.522 112.033 114.554 0.002 0.000 2.788 47 T HA -0.204 4.139 4.350 -0.012 0.000 0.268 47 T C 1.095 175.793 174.700 -0.002 0.000 1.044 47 T CA 1.485 63.586 62.100 0.001 0.000 1.139 47 T CB -0.478 68.392 68.868 0.004 0.000 0.867 47 T HN 0.697 nan 8.240 nan 0.000 0.454 48 D N 1.282 121.681 120.400 -0.001 0.000 2.378 48 D HA 0.216 4.849 4.640 -0.012 0.000 0.227 48 D C 1.672 177.960 176.300 -0.020 0.000 1.012 48 D CA 0.695 54.689 54.000 -0.010 0.000 0.905 48 D CB -0.914 39.881 40.800 -0.008 0.000 0.895 48 D HN 0.683 nan 8.370 nan 0.000 0.532 49 G N -0.331 108.461 108.800 -0.014 0.000 2.195 49 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.246 49 G C 0.516 175.409 174.900 -0.013 0.000 0.984 49 G CA 0.457 45.548 45.100 -0.016 0.000 0.633 49 G HN 0.839 nan 8.290 nan 0.000 0.525 50 S N -0.513 115.178 115.700 -0.014 0.000 2.661 50 S HA 0.782 5.245 4.470 -0.012 0.000 0.265 50 S C 0.022 174.628 174.600 0.010 0.000 1.225 50 S CA 0.675 58.877 58.200 0.003 0.000 0.986 50 S CB 1.993 65.188 63.200 -0.008 0.000 1.008 50 S HN 0.773 nan 8.310 nan 0.000 0.565 51 T N 0.959 115.534 114.554 0.034 0.000 2.909 51 T HA 0.484 4.827 4.350 -0.012 0.000 0.299 51 T C -1.723 172.903 174.700 -0.123 0.000 1.073 51 T CA -0.743 61.299 62.100 -0.096 0.000 0.999 51 T CB 1.514 70.262 68.868 -0.201 0.000 1.098 51 T HN 0.620 nan 8.240 nan 0.000 0.477 52 D N 1.198 121.470 120.400 -0.213 0.000 2.168 52 D HA 0.456 5.088 4.640 -0.012 0.000 0.246 52 D C -0.972 175.154 176.300 -0.291 0.000 1.050 52 D CA -0.048 53.901 54.000 -0.085 0.000 0.857 52 D CB 1.259 42.063 40.800 0.006 0.000 1.169 52 D HN 0.410 nan 8.370 nan 0.000 0.453 53 Y N 0.065 120.424 120.300 0.097 0.000 2.425 53 Y HA 0.505 5.047 4.550 -0.013 0.000 0.344 53 Y C 1.061 177.016 175.900 0.091 0.000 0.969 53 Y CA -0.387 57.764 58.100 0.085 0.000 1.052 53 Y CB 2.194 40.701 38.460 0.078 0.000 1.215 53 Y HN 0.648 nan 8.280 nan 0.000 0.451 54 G N 1.831 110.760 108.800 0.215 0.000 2.760 54 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.246 54 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.246 54 G C 0.614 175.587 174.900 0.122 0.000 1.359 54 G CA -0.107 45.090 45.100 0.161 0.000 0.861 54 G HN 0.910 nan 8.290 nan 0.000 0.541 55 I N -1.176 119.451 120.570 0.095 0.000 2.335 55 I HA -0.093 4.070 4.170 -0.012 0.000 0.251 55 I C 1.924 178.066 176.117 0.041 0.000 1.129 55 I CA 1.442 62.779 61.300 0.062 0.000 1.402 55 I CB -0.084 37.925 38.000 0.014 0.000 1.069 55 I HN 0.350 nan 8.210 nan 0.000 0.424 56 L N 0.621 121.889 121.223 0.075 0.000 2.728 56 L HA 0.210 4.543 4.340 -0.012 0.000 0.238 56 L C 0.400 177.479 176.870 0.349 0.000 1.143 56 L CA 0.461 55.375 54.840 0.123 0.000 0.937 56 L CB -0.665 41.458 42.059 0.107 0.000 1.225 56 L HN 0.321 nan 8.230 nan 0.000 0.507 57 Q N 0.682 120.628 119.800 0.242 0.000 2.443 57 Q HA -0.217 4.116 4.340 -0.012 0.000 0.337 57 Q C 0.044 176.200 176.000 0.260 0.000 1.401 57 Q CA 0.770 56.711 55.803 0.231 0.000 0.943 57 Q CB -1.666 27.193 28.738 0.202 0.000 1.177 57 Q HN 0.401 nan 8.270 nan 0.000 0.394 58 I N 1.137 121.870 120.570 0.271 0.000 2.496 58 I HA 0.054 4.217 4.170 -0.012 0.000 0.285 58 I C 1.326 177.629 176.117 0.310 0.000 1.080 58 I CA -0.015 61.425 61.300 0.233 0.000 1.404 58 I CB 0.537 38.663 38.000 0.211 0.000 1.403 58 I HN 0.184 nan 8.210 nan 0.000 0.539 59 N N 4.068 122.964 118.700 0.327 0.000 2.497 59 N HA -0.015 4.718 4.740 -0.012 0.000 0.271 59 N C 1.046 176.762 175.510 0.344 0.000 1.142 59 N CA -0.042 53.210 53.050 0.337 0.000 0.965 59 N CB 1.213 39.895 38.487 0.325 0.000 1.077 59 N HN 0.722 nan 8.380 nan 0.000 0.462 60 S N 3.380 119.236 115.700 0.261 0.000 2.481 60 S HA -0.111 4.352 4.470 -0.012 0.000 0.231 60 S C 1.737 176.318 174.600 -0.032 0.000 0.996 60 S CA 0.315 58.611 58.200 0.160 0.000 0.942 60 S CB 0.042 63.381 63.200 0.232 0.000 0.768 60 S HN 0.665 nan 8.310 nan 0.000 0.520 61 R N 0.424 120.845 120.500 -0.131 0.000 2.092 61 R HA 0.068 4.401 4.340 -0.012 0.000 0.231 61 R C 1.188 177.017 176.300 -0.785 0.000 1.119 61 R CA 1.692 57.508 56.100 -0.472 0.000 0.970 61 R CB -0.480 29.488 30.300 -0.553 0.000 0.864 61 R HN 0.653 nan 8.270 nan 0.000 0.440 62 W N -2.979 118.145 121.300 -0.293 0.000 3.063 62 W HA 0.247 4.899 4.660 -0.013 0.000 0.246 62 W C 1.420 177.420 176.519 -0.865 0.000 1.145 62 W CA -0.603 56.318 57.345 -0.706 0.000 1.510 62 W CB -0.331 28.418 29.460 -1.185 0.000 0.904 62 W HN -0.020 nan 8.180 nan 0.000 0.679 63 W N 0.359 121.780 121.300 0.202 0.000 2.588 63 W HA 0.178 4.831 4.660 -0.012 0.000 0.277 63 W C 1.033 177.586 176.519 0.057 0.000 1.221 63 W CA 0.473 57.890 57.345 0.121 0.000 1.355 63 W CB -0.578 28.946 29.460 0.106 0.000 1.083 63 W HN -0.293 nan 8.180 nan 0.000 0.581 64 c N -0.439 118.271 118.600 0.184 0.000 2.971 64 c HA 0.680 5.243 4.570 -0.012 0.000 0.310 64 c C -0.530 173.548 174.090 -0.019 0.000 1.285 64 c CA -1.355 55.012 56.329 0.063 0.000 1.593 64 c CB 0.981 43.504 42.510 0.022 0.000 2.076 64 c HN 0.186 nan 8.230 nan 0.000 0.472 65 N N 0.827 119.492 118.700 -0.057 0.000 2.408 65 N HA 0.468 5.201 4.740 -0.012 0.000 0.280 65 N C -0.069 175.379 175.510 -0.104 0.000 1.002 65 N CA -0.133 52.876 53.050 -0.070 0.000 0.907 65 N CB 1.125 39.579 38.487 -0.055 0.000 1.161 65 N HN 0.864 nan 8.380 nan 0.000 0.488 66 D N 2.071 122.424 120.400 -0.078 0.000 2.469 66 D HA 0.177 4.810 4.640 -0.012 0.000 0.215 66 D C 0.681 176.967 176.300 -0.023 0.000 1.154 66 D CA -0.127 53.829 54.000 -0.073 0.000 0.832 66 D CB -0.502 40.290 40.800 -0.012 0.000 1.008 66 D HN 0.689 nan 8.370 nan 0.000 0.506 67 G N 2.328 111.110 108.800 -0.029 0.000 2.338 67 G HA2 -0.342 3.611 3.960 -0.012 0.000 0.296 67 G HA3 -0.342 3.611 3.960 -0.012 0.000 0.296 67 G C 0.555 175.449 174.900 -0.009 0.000 1.040 67 G CA 0.595 45.682 45.100 -0.021 0.000 1.004 67 G HN 0.760 nan 8.290 nan 0.000 0.509 68 R N -2.378 118.118 120.500 -0.007 0.000 2.401 68 R HA 0.123 4.456 4.340 -0.012 0.000 0.152 68 R C -0.441 175.853 176.300 -0.010 0.000 0.549 68 R CA 0.255 56.354 56.100 -0.002 0.000 0.764 68 R CB -0.437 29.873 30.300 0.017 0.000 1.258 68 R HN 0.245 nan 8.270 nan 0.000 0.520 69 T N 4.050 118.587 114.554 -0.028 0.000 2.864 69 T HA 0.420 4.763 4.350 -0.012 0.000 0.310 69 T C -2.662 171.984 174.700 -0.090 0.000 1.040 69 T CA -1.387 60.680 62.100 -0.054 0.000 0.977 69 T CB 1.977 70.812 68.868 -0.056 0.000 0.976 69 T HN 0.076 nan 8.240 nan 0.000 0.459 70 P HA 0.282 nan 4.420 nan 0.000 0.271 70 P C 0.910 178.118 177.300 -0.154 0.000 1.218 70 P CA 0.250 63.290 63.100 -0.100 0.000 0.780 70 P CB 0.709 32.364 31.700 -0.076 0.000 0.901 71 G N 1.180 109.887 108.800 -0.156 0.000 2.155 71 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.257 71 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.257 71 G C 0.396 175.112 174.900 -0.308 0.000 0.983 71 G CA 0.333 45.305 45.100 -0.214 0.000 0.676 71 G HN 0.832 nan 8.290 nan 0.000 0.528 72 S N -0.080 115.474 115.700 -0.244 0.000 2.506 72 S HA 0.293 4.756 4.470 -0.012 0.000 0.291 72 S C 1.766 176.234 174.600 -0.220 0.000 1.230 72 S CA 0.356 58.404 58.200 -0.253 0.000 1.107 72 S CB 0.237 63.345 63.200 -0.154 0.000 0.942 72 S HN 0.480 nan 8.310 nan 0.000 0.502 73 R N 3.869 124.206 120.500 -0.273 0.000 2.246 73 R HA 0.108 4.441 4.340 -0.012 0.000 0.199 73 R C 0.781 177.020 176.300 -0.100 0.000 0.984 73 R CA 0.395 56.406 56.100 -0.149 0.000 1.015 73 R CB -0.434 29.829 30.300 -0.061 0.000 0.930 73 R HN 0.932 nan 8.270 nan 0.000 0.475 74 N N 1.247 119.882 118.700 -0.110 0.000 2.699 74 N HA -0.195 4.538 4.740 -0.012 0.000 0.256 74 N C 0.400 175.905 175.510 -0.009 0.000 0.993 74 N CA -0.516 52.507 53.050 -0.045 0.000 0.759 74 N CB -0.119 38.347 38.487 -0.034 0.000 0.906 74 N HN 0.052 nan 8.380 nan 0.000 0.541 75 L N -0.203 120.998 121.223 -0.037 0.000 2.079 75 L HA -0.151 4.182 4.340 -0.012 0.000 0.210 75 L C 2.141 179.113 176.870 0.170 0.000 1.081 75 L CA 1.518 56.376 54.840 0.030 0.000 0.752 75 L CB -0.739 41.243 42.059 -0.129 0.000 0.896 75 L HN 0.633 nan 8.230 nan 0.000 0.433 76 c N -0.487 118.259 118.600 0.244 0.000 2.613 76 c HA 0.174 4.737 4.570 -0.012 0.000 0.273 76 c C 0.943 175.096 174.090 0.106 0.000 1.304 76 c CA -0.986 55.462 56.329 0.198 0.000 1.702 76 c CB -1.893 40.751 42.510 0.223 0.000 1.792 76 c HN 0.560 nan 8.230 nan 0.000 0.588 77 N N 1.437 120.183 118.700 0.076 0.000 2.666 77 N HA -0.185 4.548 4.740 -0.012 0.000 0.274 77 N C -0.721 174.805 175.510 0.027 0.000 1.043 77 N CA 0.948 54.021 53.050 0.038 0.000 0.782 77 N CB -0.613 37.892 38.487 0.030 0.000 0.912 77 N HN 0.678 nan 8.380 nan 0.000 0.556 78 I N 0.408 120.990 120.570 0.020 0.000 2.842 78 I HA 0.329 4.492 4.170 -0.012 0.000 0.297 78 I C -2.476 173.624 176.117 -0.028 0.000 1.380 78 I CA -1.770 59.531 61.300 0.002 0.000 1.018 78 I CB 2.808 40.817 38.000 0.016 0.000 1.311 78 I HN -0.128 nan 8.210 nan 0.000 0.439 79 P HA 0.143 nan 4.420 nan 0.000 0.275 79 P C 0.572 177.781 177.300 -0.152 0.000 1.227 79 P CA -0.150 62.895 63.100 -0.090 0.000 0.781 79 P CB 1.180 32.838 31.700 -0.070 0.000 0.906 80 c N 1.866 120.292 118.600 -0.291 0.000 2.403 80 c HA -0.135 4.428 4.570 -0.012 0.000 0.282 80 c C 2.877 176.703 174.090 -0.440 0.000 1.297 80 c CA 1.854 57.844 56.329 -0.565 0.000 1.785 80 c CB -1.962 39.726 42.510 -1.371 0.000 1.963 80 c HN 0.699 nan 8.230 nan 0.000 0.507 81 S N 1.551 117.095 115.700 -0.261 0.000 2.447 81 S HA -0.019 4.444 4.470 -0.012 0.000 0.233 81 S C 1.835 176.411 174.600 -0.040 0.000 1.006 81 S CA 1.119 59.263 58.200 -0.092 0.000 0.957 81 S CB -0.418 62.754 63.200 -0.046 0.000 0.773 81 S HN 0.661 nan 8.310 nan 0.000 0.507 82 A N 1.588 124.375 122.820 -0.056 0.000 2.121 82 A HA 0.287 4.600 4.320 -0.012 0.000 0.218 82 A C 2.025 179.608 177.584 -0.003 0.000 1.154 82 A CA 0.726 52.750 52.037 -0.022 0.000 0.679 82 A CB -0.610 18.375 19.000 -0.024 0.000 0.795 82 A HN 0.579 nan 8.150 nan 0.000 0.458 83 L N -0.875 120.348 121.223 0.000 0.000 2.591 83 L HA 0.151 4.484 4.340 -0.012 0.000 0.228 83 L C 1.241 178.166 176.870 0.090 0.000 1.133 83 L CA 0.124 54.993 54.840 0.048 0.000 0.880 83 L CB -0.113 41.996 42.059 0.084 0.000 1.033 83 L HN 0.317 nan 8.230 nan 0.000 0.450 84 L N -1.065 120.213 121.223 0.091 0.000 2.667 84 L HA 0.150 4.483 4.340 -0.012 0.000 0.232 84 L C 1.246 178.165 176.870 0.082 0.000 1.138 84 L CA -0.098 54.810 54.840 0.112 0.000 0.921 84 L CB 0.234 42.374 42.059 0.135 0.000 1.180 84 L HN 0.110 nan 8.230 nan 0.000 0.487 85 S N 0.021 115.757 115.700 0.061 0.000 2.584 85 S HA 0.015 4.478 4.470 -0.012 0.000 0.270 85 S C 1.458 176.101 174.600 0.071 0.000 1.346 85 S CA 0.049 58.279 58.200 0.050 0.000 1.018 85 S CB 1.165 64.384 63.200 0.032 0.000 0.899 85 S HN 0.387 nan 8.310 nan 0.000 0.542 86 S N 1.248 116.983 115.700 0.059 0.000 2.561 86 S HA 0.036 4.499 4.470 -0.012 0.000 0.225 86 S C 0.130 174.799 174.600 0.115 0.000 0.977 86 S CA 0.315 58.558 58.200 0.072 0.000 0.926 86 S CB -0.398 62.801 63.200 -0.001 0.000 0.769 86 S HN 0.788 nan 8.310 nan 0.000 0.533 87 D N 1.675 122.123 120.400 0.080 0.000 2.454 87 D HA 0.270 4.903 4.640 -0.012 0.000 0.225 87 D C 1.007 177.307 176.300 -0.000 0.000 1.081 87 D CA -0.811 53.230 54.000 0.068 0.000 0.864 87 D CB 0.499 41.329 40.800 0.050 0.000 1.040 87 D HN 0.355 nan 8.370 nan 0.000 0.517 88 I N 0.762 121.296 120.570 -0.060 0.000 3.164 88 I HA -0.097 4.066 4.170 -0.012 0.000 0.278 88 I C 1.074 176.988 176.117 -0.339 0.000 1.320 88 I CA 0.262 61.440 61.300 -0.204 0.000 1.422 88 I CB -0.552 37.254 38.000 -0.323 0.000 1.066 88 I HN 0.174 nan 8.210 nan 0.000 0.503 89 T N 2.054 116.409 114.554 -0.333 0.000 2.624 89 T HA -0.281 4.062 4.350 -0.012 0.000 0.268 89 T C 2.155 176.765 174.700 -0.149 0.000 1.041 89 T CA 2.289 64.231 62.100 -0.263 0.000 1.159 89 T CB -0.426 68.433 68.868 -0.014 0.000 0.863 89 T HN 0.676 nan 8.240 nan 0.000 0.434 90 A N 0.994 123.763 122.820 -0.084 0.000 1.933 90 A HA -0.106 4.207 4.320 -0.012 0.000 0.218 90 A C 2.643 180.193 177.584 -0.056 0.000 1.175 90 A CA 2.071 54.078 52.037 -0.049 0.000 0.628 90 A CB -0.881 18.107 19.000 -0.020 0.000 0.814 90 A HN 0.441 nan 8.150 nan 0.000 0.444 91 S N -0.697 114.959 115.700 -0.074 0.000 2.368 91 S HA -0.103 4.360 4.470 -0.012 0.000 0.224 91 S C 1.917 176.445 174.600 -0.120 0.000 1.029 91 S CA 1.336 59.502 58.200 -0.057 0.000 0.988 91 S CB -0.359 62.809 63.200 -0.054 0.000 0.838 91 S HN 0.348 nan 8.310 nan 0.000 0.462 92 V N 2.907 122.689 119.914 -0.219 0.000 2.295 92 V HA -0.160 3.953 4.120 -0.012 0.000 0.246 92 V C 2.115 178.053 176.094 -0.260 0.000 1.049 92 V CA 1.572 63.688 62.300 -0.307 0.000 1.024 92 V CB -0.758 30.829 31.823 -0.394 0.000 0.648 92 V HN 0.418 nan 8.190 nan 0.000 0.447 93 N N -0.604 117.991 118.700 -0.176 0.000 2.166 93 N HA -0.180 4.553 4.740 -0.012 0.000 0.186 93 N C 1.822 177.276 175.510 -0.094 0.000 1.019 93 N CA 1.766 54.737 53.050 -0.131 0.000 0.856 93 N CB -0.824 37.623 38.487 -0.066 0.000 0.993 93 N HN 0.562 nan 8.380 nan 0.000 0.426 94 c N 0.767 119.333 118.600 -0.056 0.000 2.457 94 c HA 0.234 4.797 4.570 -0.012 0.000 0.278 94 c C 2.735 176.781 174.090 -0.073 0.000 1.309 94 c CA 0.737 57.058 56.329 -0.014 0.000 1.735 94 c CB -1.191 41.345 42.510 0.043 0.000 1.992 94 c HN 0.453 nan 8.230 nan 0.000 0.493 95 A N 0.704 123.492 122.820 -0.053 0.000 1.908 95 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 95 A C 2.197 179.796 177.584 0.025 0.000 1.181 95 A CA 1.926 54.007 52.037 0.073 0.000 0.627 95 A CB -0.615 18.378 19.000 -0.012 0.000 0.818 95 A HN 0.755 nan 8.150 nan 0.000 0.445 96 K N -0.145 120.150 120.400 -0.175 0.000 2.103 96 K HA -0.173 4.140 4.320 -0.012 0.000 0.207 96 K C 2.032 178.668 176.600 0.060 0.000 1.048 96 K CA 1.733 57.904 56.287 -0.193 0.000 0.930 96 K CB -0.177 32.058 32.500 -0.442 0.000 0.716 96 K HN 0.495 nan 8.250 nan 0.000 0.444 97 K N 0.624 121.023 120.400 -0.002 0.000 2.062 97 K HA -0.047 4.266 4.320 -0.012 0.000 0.205 97 K C 2.150 178.700 176.600 -0.082 0.000 1.051 97 K CA 1.105 57.415 56.287 0.038 0.000 0.941 97 K CB -0.137 32.428 32.500 0.107 0.000 0.719 97 K HN 0.101 nan 8.250 nan 0.000 0.440 98 I N 0.766 121.108 120.570 -0.380 0.000 2.179 98 I HA -0.255 3.908 4.170 -0.012 0.000 0.242 98 I C 2.383 178.381 176.117 -0.198 0.000 1.088 98 I CA 0.961 61.859 61.300 -0.670 0.000 1.357 98 I CB -0.337 37.044 38.000 -1.033 0.000 1.051 98 I HN -0.032 nan 8.210 nan 0.000 0.409 99 V N 0.063 120.025 119.914 0.079 0.000 2.759 99 V HA -0.201 3.912 4.120 -0.012 0.000 0.256 99 V C 2.154 178.355 176.094 0.178 0.000 1.080 99 V CA 2.081 64.506 62.300 0.208 0.000 1.101 99 V CB -0.085 32.031 31.823 0.487 0.000 0.698 99 V HN 0.382 nan 8.190 nan 0.000 0.477 100 S N -0.647 115.155 115.700 0.170 0.000 2.575 100 S HA -0.037 4.426 4.470 -0.012 0.000 0.215 100 S C 1.428 176.084 174.600 0.093 0.000 0.966 100 S CA 0.590 58.873 58.200 0.138 0.000 0.911 100 S CB -0.118 63.179 63.200 0.163 0.000 0.780 100 S HN 0.692 nan 8.310 nan 0.000 0.514 101 D N 1.409 121.854 120.400 0.074 0.000 2.265 101 D HA -0.033 4.600 4.640 -0.012 0.000 0.208 101 D C 1.597 177.925 176.300 0.047 0.000 0.977 101 D CA 1.456 55.503 54.000 0.079 0.000 0.871 101 D CB -0.211 40.633 40.800 0.073 0.000 0.925 101 D HN 0.490 nan 8.370 nan 0.000 0.485 102 G N -0.173 108.653 108.800 0.044 0.000 2.307 102 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.210 102 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.210 102 G C 0.989 175.910 174.900 0.035 0.000 1.005 102 G CA 0.272 45.393 45.100 0.035 0.000 0.634 102 G HN 0.417 nan 8.290 nan 0.000 0.496 103 N N 1.451 120.164 118.700 0.022 0.000 2.336 103 N HA 0.306 5.039 4.740 -0.012 0.000 0.189 103 N C 1.517 177.051 175.510 0.040 0.000 1.113 103 N CA 1.530 54.594 53.050 0.023 0.000 0.858 103 N CB 0.150 38.631 38.487 -0.010 0.000 0.970 103 N HN 1.336 nan 8.380 nan 0.000 0.471 104 G N 1.534 110.363 108.800 0.047 0.000 2.601 104 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.261 104 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.261 104 G C 0.447 175.256 174.900 -0.152 0.000 1.289 104 G CA 0.072 45.199 45.100 0.046 0.000 0.920 104 G HN 0.279 nan 8.290 nan 0.000 0.571 105 M N 1.495 120.746 119.600 -0.582 0.000 2.682 105 M HA 0.034 4.507 4.480 -0.012 0.000 0.235 105 M C 1.818 178.082 176.300 -0.060 0.000 1.114 105 M CA 0.291 55.172 55.300 -0.699 0.000 1.053 105 M CB -0.399 30.891 32.600 -2.183 0.000 1.599 105 M HN 0.460 nan 8.290 nan 0.000 0.520 106 N N 0.739 119.506 118.700 0.112 0.000 2.512 106 N HA -0.016 4.717 4.740 -0.012 0.000 0.183 106 N C 1.554 177.144 175.510 0.132 0.000 1.073 106 N CA 0.678 53.893 53.050 0.274 0.000 0.911 106 N CB 0.112 38.727 38.487 0.214 0.000 0.964 106 N HN 0.348 nan 8.380 nan 0.000 0.447 107 A N -0.091 122.716 122.820 -0.022 0.000 2.121 107 A HA -0.080 4.232 4.320 -0.012 0.000 0.218 107 A C 0.523 177.933 177.584 -0.290 0.000 1.154 107 A CA 0.428 52.311 52.037 -0.256 0.000 0.679 107 A CB -0.131 18.508 19.000 -0.602 0.000 0.795 107 A HN 0.269 nan 8.150 nan 0.000 0.458 108 W N -0.009 121.300 121.300 0.016 0.000 2.278 108 W HA 0.381 5.034 4.660 -0.012 0.000 0.317 108 W C 0.559 177.150 176.519 0.121 0.000 1.030 108 W CA -0.935 56.443 57.345 0.054 0.000 1.334 108 W CB 1.213 30.684 29.460 0.019 0.000 1.215 108 W HN -0.054 nan 8.180 nan 0.000 0.405 109 V N 3.628 123.684 119.914 0.237 0.000 2.324 109 V HA -0.351 3.762 4.120 -0.012 0.000 0.250 109 V C 2.282 178.463 176.094 0.144 0.000 1.060 109 V CA 2.816 65.209 62.300 0.155 0.000 1.042 109 V CB -0.901 30.979 31.823 0.095 0.000 0.650 109 V HN 0.683 nan 8.190 nan 0.000 0.450 110 A N -1.454 121.479 122.820 0.187 0.000 2.015 110 A HA -0.252 4.061 4.320 -0.012 0.000 0.219 110 A C 1.901 179.569 177.584 0.140 0.000 1.163 110 A CA 1.710 53.829 52.037 0.137 0.000 0.646 110 A CB -0.727 18.389 19.000 0.193 0.000 0.806 110 A HN 0.752 nan 8.150 nan 0.000 0.448 111 W N 0.509 121.852 121.300 0.072 0.000 2.408 111 W HA -0.087 4.566 4.660 -0.013 0.000 0.311 111 W C 2.383 178.913 176.519 0.017 0.000 1.190 111 W CA 1.724 59.074 57.345 0.008 0.000 1.321 111 W CB -0.332 29.093 29.460 -0.059 0.000 1.143 111 W HN 0.252 nan 8.180 nan 0.000 0.501 112 R N 0.168 120.670 120.500 0.002 0.000 2.096 112 R HA -0.221 4.111 4.340 -0.012 0.000 0.240 112 R C 1.776 177.923 176.300 -0.255 0.000 1.139 112 R CA 2.068 58.062 56.100 -0.177 0.000 0.952 112 R CB -0.638 29.694 30.300 0.054 0.000 0.854 112 R HN 0.218 nan 8.270 nan 0.000 0.436 113 N N -0.168 118.441 118.700 -0.152 0.000 2.395 113 N HA -0.041 4.692 4.740 -0.012 0.000 0.175 113 N C 1.021 176.409 175.510 -0.203 0.000 1.029 113 N CA 0.945 53.903 53.050 -0.153 0.000 0.897 113 N CB 0.216 38.642 38.487 -0.102 0.000 0.991 113 N HN 0.315 nan 8.380 nan 0.000 0.441 114 R N -1.511 118.851 120.500 -0.230 0.000 2.487 114 R HA 0.347 4.679 4.340 -0.012 0.000 0.272 114 R C 0.875 177.107 176.300 -0.114 0.000 0.928 114 R CA 0.020 55.972 56.100 -0.248 0.000 1.077 114 R CB 0.453 30.437 30.300 -0.527 0.000 1.265 114 R HN 0.107 nan 8.270 nan 0.000 0.537 115 c N 0.459 118.906 118.600 -0.255 0.000 2.735 115 c HA 0.188 4.751 4.570 -0.012 0.000 0.444 115 c C 0.966 174.782 174.090 -0.456 0.000 1.331 115 c CA -0.510 55.688 56.329 -0.219 0.000 2.225 115 c CB 0.171 42.600 42.510 -0.135 0.000 2.917 115 c HN 0.275 nan 8.230 nan 0.000 0.567 116 K N 1.718 121.489 120.400 -1.048 0.000 2.473 116 K HA 0.267 4.580 4.320 -0.012 0.000 0.277 116 K C 0.863 177.257 176.600 -0.344 0.000 1.052 116 K CA 1.267 56.981 56.287 -0.955 0.000 1.114 116 K CB -0.307 31.548 32.500 -1.075 0.000 0.869 116 K HN 0.655 nan 8.250 nan 0.000 0.481 117 G N 3.216 111.932 108.800 -0.141 0.000 2.333 117 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.296 117 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.296 117 G C -0.111 174.775 174.900 -0.023 0.000 1.059 117 G CA 0.561 45.633 45.100 -0.048 0.000 1.050 117 G HN 0.836 nan 8.290 nan 0.000 0.508 118 T N -3.345 111.222 114.554 0.023 0.000 2.838 118 T HA 0.571 4.913 4.350 -0.012 0.000 0.292 118 T C -0.539 174.214 174.700 0.088 0.000 1.113 118 T CA -0.230 61.901 62.100 0.052 0.000 1.008 118 T CB 2.142 71.062 68.868 0.087 0.000 1.259 118 T HN 0.063 nan 8.240 nan 0.000 0.520 119 D N 1.462 121.902 120.400 0.067 0.000 2.498 119 D HA 0.194 4.827 4.640 -0.012 0.000 0.229 119 D C 1.724 178.094 176.300 0.117 0.000 1.188 119 D CA -0.284 53.755 54.000 0.064 0.000 1.028 119 D CB -0.181 40.625 40.800 0.009 0.000 1.087 119 D HN 0.559 nan 8.370 nan 0.000 0.510 120 V N 1.119 121.169 119.914 0.227 0.000 2.867 120 V HA -0.249 3.864 4.120 -0.012 0.000 0.260 120 V C 1.779 178.093 176.094 0.366 0.000 1.099 120 V CA 1.200 63.759 62.300 0.432 0.000 1.122 120 V CB -0.769 31.282 31.823 0.380 0.000 0.708 120 V HN 0.406 nan 8.190 nan 0.000 0.490 121 Q N 1.169 121.080 119.800 0.186 0.000 2.226 121 Q HA -0.040 4.292 4.340 -0.012 0.000 0.204 121 Q C 2.458 178.506 176.000 0.080 0.000 0.975 121 Q CA 1.592 57.474 55.803 0.133 0.000 0.866 121 Q CB -0.421 28.364 28.738 0.078 0.000 0.915 121 Q HN 0.770 nan 8.270 nan 0.000 0.440 122 A N 0.130 122.933 122.820 -0.027 0.000 2.131 122 A HA -0.168 4.145 4.320 -0.012 0.000 0.220 122 A C 1.325 178.796 177.584 -0.188 0.000 1.158 122 A CA 0.814 52.752 52.037 -0.165 0.000 0.665 122 A CB -0.852 17.961 19.000 -0.311 0.000 0.795 122 A HN 0.517 nan 8.150 nan 0.000 0.460 123 W N -0.022 121.315 121.300 0.062 0.000 2.519 123 W HA 0.083 4.735 4.660 -0.014 0.000 0.266 123 W C 1.635 178.186 176.519 0.054 0.000 1.253 123 W CA 0.819 58.205 57.345 0.067 0.000 1.274 123 W CB -0.061 29.446 29.460 0.079 0.000 1.114 123 W HN 0.470 nan 8.180 nan 0.000 0.596 124 I N -2.538 118.170 120.570 0.230 0.000 4.009 124 I HA 0.369 4.532 4.170 -0.012 0.000 0.331 124 I C 0.432 176.600 176.117 0.085 0.000 1.462 124 I CA -0.533 60.854 61.300 0.145 0.000 1.117 124 I CB -0.295 37.784 38.000 0.132 0.000 1.091 124 I HN -0.326 nan 8.210 nan 0.000 0.410 125 R N 2.158 122.695 120.500 0.061 0.000 2.389 125 R HA 0.410 4.743 4.340 -0.012 0.000 0.295 125 R C 1.046 177.361 176.300 0.025 0.000 1.075 125 R CA 0.848 56.967 56.100 0.030 0.000 1.005 125 R CB 0.884 31.186 30.300 0.004 0.000 0.987 125 R HN 0.556 nan 8.270 nan 0.000 0.452 126 G N 1.656 110.469 108.800 0.022 0.000 2.175 126 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.244 126 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.244 126 G C 0.044 174.958 174.900 0.023 0.000 0.982 126 G CA -0.262 44.849 45.100 0.018 0.000 0.641 126 G HN 0.614 nan 8.290 nan 0.000 0.527 127 c N -0.611 118.006 118.600 0.029 0.000 2.365 127 c HA 0.755 5.317 4.570 -0.012 0.000 0.349 127 c C 1.761 175.864 174.090 0.023 0.000 1.191 127 c CA -0.127 56.219 56.329 0.028 0.000 2.114 127 c CB 1.577 44.108 42.510 0.036 0.000 2.367 127 c HN 0.598 nan 8.230 nan 0.000 0.530 128 R N 0.151 120.662 120.500 0.018 0.000 2.087 128 R HA 0.269 4.601 4.340 -0.012 0.000 0.216 128 R C -0.129 176.179 176.300 0.014 0.000 1.114 128 R CA 0.709 56.818 56.100 0.014 0.000 1.002 128 R CB -0.034 30.273 30.300 0.011 0.000 0.903 128 R HN 0.610 nan 8.270 nan 0.000 0.445 129 L N 0.000 121.231 121.223 0.013 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 0.010 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502