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 2a7f_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 0.000 176.631 176.600 0.051 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 2 V N 5.016 124.944 119.914 0.022 0.000 2.333 2 V HA 0.408 4.522 4.120 -0.010 0.000 0.274 2 V C -0.283 175.852 176.094 0.068 0.000 1.028 2 V CA -0.553 61.819 62.300 0.119 0.000 0.851 2 V CB 0.245 32.133 31.823 0.108 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.718 122.695 119.950 0.045 0.000 2.459 3 F HA 0.510 5.039 4.527 0.004 0.000 0.346 3 F C 1.368 177.127 175.800 -0.067 0.000 1.128 3 F CA 0.549 58.518 58.000 -0.053 0.000 1.268 3 F CB 0.678 39.574 39.000 -0.173 0.000 1.161 3 F HN 0.548 nan 8.300 nan 0.000 0.583 4 G N 1.906 110.750 108.800 0.073 0.000 2.539 4 G HA2 0.190 4.143 3.960 -0.010 0.000 0.258 4 G HA3 0.190 4.143 3.960 -0.010 0.000 0.258 4 G C 0.819 175.607 174.900 -0.186 0.000 1.202 4 G CA -0.567 44.542 45.100 0.015 0.000 0.851 4 G HN 0.783 nan 8.290 nan 0.000 0.556 5 R N 0.023 120.422 120.500 -0.168 0.000 2.082 5 R HA -0.128 4.206 4.340 -0.010 0.000 0.234 5 R C 2.413 178.625 176.300 -0.148 0.000 1.136 5 R CA 2.194 58.136 56.100 -0.264 0.000 0.935 5 R CB -0.682 29.707 30.300 0.149 0.000 0.842 5 R HN 0.552 nan 8.270 nan 0.000 0.430 6 c N 0.664 119.246 118.600 -0.030 0.000 2.440 6 c HA -0.032 4.532 4.570 -0.010 0.000 0.278 6 c C 2.540 176.628 174.090 -0.005 0.000 1.295 6 c CA 0.732 57.058 56.329 -0.005 0.000 1.738 6 c CB -0.843 41.677 42.510 0.017 0.000 1.987 6 c HN 0.654 nan 8.230 nan 0.000 0.492 7 E N 0.590 120.801 120.200 0.018 0.000 2.085 7 E HA -0.265 4.079 4.350 -0.010 0.000 0.194 7 E C 2.026 178.723 176.600 0.163 0.000 0.994 7 E CA 1.284 57.747 56.400 0.106 0.000 0.801 7 E CB -0.177 29.600 29.700 0.128 0.000 0.743 7 E HN 0.517 nan 8.360 nan 0.000 0.453 8 L N 0.720 121.951 121.223 0.014 0.000 2.056 8 L HA -0.034 4.300 4.340 -0.010 0.000 0.207 8 L C 2.271 178.996 176.870 -0.241 0.000 1.078 8 L CA 2.065 56.700 54.840 -0.342 0.000 0.749 8 L CB -0.806 40.855 42.059 -0.663 0.000 0.901 8 L HN 0.160 nan 8.230 nan 0.000 0.433 9 A N -0.147 122.584 122.820 -0.148 0.000 1.873 9 A HA -0.239 4.074 4.320 -0.010 0.000 0.218 9 A C 2.487 180.050 177.584 -0.035 0.000 1.193 9 A CA 2.391 54.391 52.037 -0.061 0.000 0.629 9 A CB -1.382 17.617 19.000 -0.001 0.000 0.826 9 A HN 0.594 nan 8.150 nan 0.000 0.447 10 A N -0.361 122.452 122.820 -0.012 0.000 1.883 10 A HA 0.084 4.397 4.320 -0.010 0.000 0.217 10 A C 2.534 180.129 177.584 0.019 0.000 1.186 10 A CA 2.507 54.550 52.037 0.010 0.000 0.624 10 A CB -1.098 17.920 19.000 0.029 0.000 0.822 10 A HN 1.198 nan 8.150 nan 0.000 0.444 11 A N -0.851 121.988 122.820 0.032 0.000 1.930 11 A HA -0.076 4.238 4.320 -0.010 0.000 0.217 11 A C 2.253 179.879 177.584 0.069 0.000 1.175 11 A CA 1.748 53.838 52.037 0.089 0.000 0.627 11 A CB -0.513 18.524 19.000 0.062 0.000 0.815 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -0.817 118.729 119.600 -0.090 0.000 2.117 12 M HA -0.146 4.328 4.480 -0.010 0.000 0.262 12 M C 2.266 178.509 176.300 -0.094 0.000 1.065 12 M CA 2.039 57.251 55.300 -0.147 0.000 1.114 12 M CB -0.255 32.222 32.600 -0.205 0.000 1.361 12 M HN 0.490 nan 8.290 nan 0.000 0.408 13 K N 0.343 120.713 120.400 -0.050 0.000 2.062 13 K HA -0.132 4.182 4.320 -0.010 0.000 0.205 13 K C 2.143 178.714 176.600 -0.049 0.000 1.051 13 K CA 1.156 57.420 56.287 -0.038 0.000 0.941 13 K CB -0.041 32.452 32.500 -0.012 0.000 0.719 13 K HN 0.147 nan 8.250 nan 0.000 0.440 14 R N -0.328 120.144 120.500 -0.047 0.000 2.120 14 R HA -0.121 4.213 4.340 -0.010 0.000 0.234 14 R C 0.879 177.019 176.300 -0.268 0.000 1.123 14 R CA 1.600 57.617 56.100 -0.140 0.000 0.975 14 R CB -0.102 30.108 30.300 -0.150 0.000 0.866 14 R HN 0.389 nan 8.270 nan 0.000 0.446 15 H N -1.687 117.315 119.070 -0.113 0.000 2.519 15 H HA 0.220 4.768 4.556 -0.012 0.000 0.289 15 H C 0.731 175.956 175.328 -0.171 0.000 1.040 15 H CA 0.568 56.533 56.048 -0.139 0.000 1.165 15 H CB 0.819 30.479 29.762 -0.170 0.000 1.462 15 H HN 0.444 nan 8.280 nan 0.000 0.555 16 G N 0.671 109.425 108.800 -0.076 0.000 2.176 16 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.252 16 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.252 16 G C 0.884 175.715 174.900 -0.116 0.000 1.024 16 G CA 0.466 45.528 45.100 -0.064 0.000 0.755 16 G HN 0.499 nan 8.290 nan 0.000 0.507 17 L N -0.261 120.816 121.223 -0.244 0.000 2.375 17 L HA 0.148 4.482 4.340 -0.010 0.000 0.215 17 L C 1.420 178.151 176.870 -0.231 0.000 1.108 17 L CA 0.488 55.037 54.840 -0.485 0.000 0.830 17 L CB 0.040 41.555 42.059 -0.907 0.000 0.959 17 L HN 0.365 nan 8.230 nan 0.000 0.457 18 D N 0.986 121.352 120.400 -0.056 0.000 2.412 18 D HA -0.129 4.505 4.640 -0.010 0.000 0.257 18 D C 0.707 177.105 176.300 0.163 0.000 1.217 18 D CA 0.543 54.601 54.000 0.096 0.000 0.897 18 D CB 0.156 40.992 40.800 0.061 0.000 1.132 18 D HN 0.045 nan 8.370 nan 0.000 0.493 19 N N 2.196 121.054 118.700 0.264 0.000 2.741 19 N HA -0.305 4.429 4.740 -0.010 0.000 0.251 19 N C -0.926 174.737 175.510 0.255 0.000 1.112 19 N CA 0.398 53.592 53.050 0.240 0.000 0.750 19 N CB -1.546 37.014 38.487 0.123 0.000 1.119 19 N HN 0.596 nan 8.380 nan 0.000 0.561 20 Y N 1.801 122.240 120.300 0.233 0.000 2.442 20 Y HA 0.079 4.623 4.550 -0.009 0.000 0.330 20 Y C 1.333 177.438 175.900 0.341 0.000 1.129 20 Y CA 0.324 58.538 58.100 0.191 0.000 1.365 20 Y CB 0.504 38.986 38.460 0.037 0.000 1.233 20 Y HN 0.049 nan 8.280 nan 0.000 0.529 21 R N 3.948 124.311 120.500 -0.228 0.000 3.741 21 R HA -0.219 4.114 4.340 -0.010 0.000 0.292 21 R C 0.975 177.296 176.300 0.034 0.000 1.176 21 R CA 1.045 57.127 56.100 -0.030 0.000 0.794 21 R CB -2.123 28.301 30.300 0.207 0.000 1.213 21 R HN 1.440 nan 8.270 nan 0.000 0.494 22 G N -1.785 107.011 108.800 -0.008 0.000 2.176 22 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.253 22 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.253 22 G C -0.213 174.566 174.900 -0.201 0.000 0.979 22 G CA 0.398 45.418 45.100 -0.134 0.000 0.641 22 G HN 0.361 nan 8.290 nan 0.000 0.530 23 Y N 2.512 122.883 120.300 0.118 0.000 2.404 23 Y HA 0.517 5.061 4.550 -0.010 0.000 0.344 23 Y C 1.290 177.300 175.900 0.183 0.000 0.970 23 Y CA -0.216 57.903 58.100 0.031 0.000 1.180 23 Y CB 1.067 39.362 38.460 -0.276 0.000 1.138 23 Y HN 0.385 nan 8.280 nan 0.000 0.510 24 S N 2.484 118.318 115.700 0.223 0.000 2.569 24 S HA -0.055 4.409 4.470 -0.010 0.000 0.274 24 S C 1.206 176.001 174.600 0.325 0.000 1.353 24 S CA -0.720 57.619 58.200 0.232 0.000 1.023 24 S CB 0.698 63.991 63.200 0.155 0.000 0.876 24 S HN 0.746 nan 8.310 nan 0.000 0.540 25 L N 2.974 124.378 121.223 0.303 0.000 2.081 25 L HA 0.028 4.361 4.340 -0.010 0.000 0.212 25 L C 2.471 179.499 176.870 0.263 0.000 1.080 25 L CA 2.444 57.469 54.840 0.307 0.000 0.754 25 L CB -1.617 40.549 42.059 0.178 0.000 0.893 25 L HN 1.028 nan 8.230 nan 0.000 0.433 26 G N -1.202 107.736 108.800 0.229 0.000 2.432 26 G HA2 -0.285 3.668 3.960 -0.010 0.000 0.219 26 G HA3 -0.285 3.668 3.960 -0.010 0.000 0.219 26 G C 1.504 176.524 174.900 0.200 0.000 1.135 26 G CA 0.685 45.943 45.100 0.264 0.000 0.767 26 G HN 0.456 nan 8.290 nan 0.000 0.550 27 N N 0.341 119.127 118.700 0.143 0.000 2.069 27 N HA -0.129 4.605 4.740 -0.010 0.000 0.191 27 N C 2.003 177.400 175.510 -0.189 0.000 1.031 27 N CA 1.332 54.409 53.050 0.045 0.000 0.852 27 N CB -0.315 38.153 38.487 -0.032 0.000 1.018 27 N HN 0.587 nan 8.380 nan 0.000 0.423 28 W N 1.287 122.533 121.300 -0.089 0.000 2.358 28 W HA -0.065 4.589 4.660 -0.010 0.000 0.303 28 W C 2.425 178.805 176.519 -0.232 0.000 1.208 28 W CA 0.153 57.349 57.345 -0.247 0.000 1.274 28 W CB -0.834 28.490 29.460 -0.228 0.000 1.138 28 W HN -0.189 nan 8.180 nan 0.000 0.515 29 V N -0.222 119.732 119.914 0.067 0.000 2.295 29 V HA -0.363 3.750 4.120 -0.010 0.000 0.246 29 V C 2.218 178.130 176.094 -0.304 0.000 1.049 29 V CA 1.801 64.084 62.300 -0.027 0.000 1.024 29 V CB -1.324 30.546 31.823 0.080 0.000 0.648 29 V HN 0.459 nan 8.190 nan 0.000 0.447 30 c N 0.320 118.589 118.600 -0.552 0.000 2.432 30 c HA -0.117 4.447 4.570 -0.010 0.000 0.277 30 c C 3.108 176.891 174.090 -0.512 0.000 1.249 30 c CA 0.864 56.586 56.329 -1.012 0.000 1.725 30 c CB -1.266 40.895 42.510 -0.583 0.000 2.028 30 c HN 0.594 nan 8.230 nan 0.000 0.477 31 A N 0.497 123.190 122.820 -0.211 0.000 1.883 31 A HA 0.001 4.315 4.320 -0.010 0.000 0.217 31 A C 2.494 179.957 177.584 -0.202 0.000 1.186 31 A CA 2.581 54.526 52.037 -0.153 0.000 0.624 31 A CB -1.286 17.491 19.000 -0.372 0.000 0.822 31 A HN 0.896 nan 8.150 nan 0.000 0.444 32 A N -0.319 122.383 122.820 -0.195 0.000 1.933 32 A HA -0.135 4.178 4.320 -0.010 0.000 0.218 32 A C 2.052 179.504 177.584 -0.219 0.000 1.175 32 A CA 2.391 54.372 52.037 -0.094 0.000 0.628 32 A CB -0.422 18.600 19.000 0.036 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.537 119.531 120.400 -0.554 0.000 2.009 33 K HA -0.133 4.181 4.320 -0.010 0.000 0.210 33 K C 1.246 177.344 176.600 -0.838 0.000 1.049 33 K CA 2.010 57.549 56.287 -1.246 0.000 0.929 33 K CB -0.616 30.808 32.500 -1.793 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 F N 0.929 120.677 119.950 -0.337 0.000 2.569 34 F HA 0.168 4.690 4.527 -0.009 0.000 0.295 34 F C 2.061 177.799 175.800 -0.102 0.000 1.115 34 F CA 0.407 58.294 58.000 -0.189 0.000 1.450 34 F CB -0.047 38.868 39.000 -0.142 0.000 1.107 34 F HN 0.062 nan 8.300 nan 0.000 0.563 35 E N -0.104 120.125 120.200 0.049 0.000 2.051 35 E HA -0.079 4.264 4.350 -0.010 0.000 0.189 35 E C 1.976 178.597 176.600 0.036 0.000 0.979 35 E CA 1.719 58.164 56.400 0.076 0.000 0.803 35 E CB -0.338 29.419 29.700 0.096 0.000 0.761 35 E HN 0.387 nan 8.360 nan 0.000 0.451 36 S N -0.864 114.823 115.700 -0.022 0.000 2.787 36 S HA 0.100 4.564 4.470 -0.010 0.000 0.255 36 S C 0.478 175.049 174.600 -0.048 0.000 1.051 36 S CA 0.109 58.307 58.200 -0.002 0.000 1.124 36 S CB 0.213 63.439 63.200 0.044 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.321 119.901 118.700 -0.200 0.000 2.721 37 N HA -0.228 4.506 4.740 -0.010 0.000 0.249 37 N C -0.470 174.937 175.510 -0.171 0.000 1.072 37 N CA 0.967 53.808 53.050 -0.347 0.000 0.710 37 N CB -2.196 36.195 38.487 -0.159 0.000 0.993 37 N HN 0.586 nan 8.380 nan 0.000 0.547 38 F N -3.976 115.955 119.950 -0.031 0.000 2.884 38 F HA -0.249 4.271 4.527 -0.011 0.000 0.294 38 F C 0.755 176.621 175.800 0.109 0.000 0.723 38 F CA 0.562 58.575 58.000 0.022 0.000 1.294 38 F CB -2.124 36.914 39.000 0.064 0.000 1.551 38 F HN 0.389 nan 8.300 nan 0.000 0.363 39 N N 1.086 119.918 118.700 0.220 0.000 2.439 39 N HA 0.268 5.002 4.740 -0.010 0.000 0.249 39 N C 1.246 176.850 175.510 0.156 0.000 1.003 39 N CA 0.692 53.847 53.050 0.175 0.000 0.942 39 N CB 1.249 39.801 38.487 0.108 0.000 1.115 39 N HN 0.233 nan 8.380 nan 0.000 0.505 40 T N 0.999 115.666 114.554 0.187 0.000 2.849 40 T HA -0.191 4.153 4.350 -0.010 0.000 0.270 40 T C 0.980 175.750 174.700 0.117 0.000 1.066 40 T CA 1.347 63.539 62.100 0.154 0.000 1.130 40 T CB -0.090 68.886 68.868 0.179 0.000 0.864 40 T HN 0.604 nan 8.240 nan 0.000 0.481 41 Q N 0.853 120.714 119.800 0.103 0.000 2.360 41 Q HA 0.477 4.810 4.340 -0.010 0.000 0.202 41 Q C 0.830 176.877 176.000 0.078 0.000 0.915 41 Q CA -0.132 55.725 55.803 0.090 0.000 0.943 41 Q CB 0.135 28.916 28.738 0.071 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 2.044 124.907 122.820 0.073 0.000 2.548 42 A HA 0.193 4.507 4.320 -0.010 0.000 0.247 42 A C 0.454 178.047 177.584 0.014 0.000 1.067 42 A CA 0.433 52.496 52.037 0.043 0.000 0.757 42 A CB -0.041 18.987 19.000 0.047 0.000 0.996 42 A HN 0.242 nan 8.150 nan 0.000 0.504 43 T N 0.741 115.270 114.554 -0.042 0.000 2.900 43 T HA 0.712 5.055 4.350 -0.010 0.000 0.295 43 T C -0.899 173.717 174.700 -0.140 0.000 1.044 43 T CA -1.072 60.926 62.100 -0.170 0.000 0.995 43 T CB 1.553 70.297 68.868 -0.207 0.000 1.072 43 T HN 0.571 nan 8.240 nan 0.000 0.473 44 N N 1.176 119.763 118.700 -0.187 0.000 2.425 44 N HA 0.328 5.062 4.740 -0.010 0.000 0.289 44 N C -1.269 174.167 175.510 -0.124 0.000 1.074 44 N CA -0.745 52.239 53.050 -0.110 0.000 0.905 44 N CB 2.852 41.308 38.487 -0.051 0.000 1.586 44 N HN 0.576 nan 8.380 nan 0.000 0.490 45 R N 1.261 121.708 120.500 -0.087 0.000 2.389 45 R HA 0.218 4.552 4.340 -0.010 0.000 0.295 45 R C -0.322 175.956 176.300 -0.036 0.000 1.075 45 R CA 0.011 56.073 56.100 -0.065 0.000 1.005 45 R CB 0.062 30.336 30.300 -0.043 0.000 0.987 45 R HN 0.530 nan 8.270 nan 0.000 0.452 46 N N 0.553 119.238 118.700 -0.025 0.000 2.515 46 N HA 0.062 4.796 4.740 -0.010 0.000 0.279 46 N C 0.807 176.312 175.510 -0.009 0.000 1.164 46 N CA 0.046 53.091 53.050 -0.008 0.000 0.982 46 N CB 1.212 39.700 38.487 0.003 0.000 1.170 46 N HN 0.730 nan 8.380 nan 0.000 0.474 47 T N -2.068 112.483 114.554 -0.004 0.000 2.721 47 T HA -0.272 4.071 4.350 -0.010 0.000 0.268 47 T C 1.123 175.817 174.700 -0.010 0.000 1.038 47 T CA 1.695 63.791 62.100 -0.006 0.000 1.145 47 T CB -0.400 68.467 68.868 -0.001 0.000 0.858 47 T HN 0.724 nan 8.240 nan 0.000 0.459 48 D N 1.037 121.429 120.400 -0.012 0.000 2.349 48 D HA 0.240 4.873 4.640 -0.010 0.000 0.224 48 D C 1.648 177.930 176.300 -0.030 0.000 1.029 48 D CA 0.661 54.648 54.000 -0.022 0.000 0.879 48 D CB -0.687 40.098 40.800 -0.026 0.000 0.906 48 D HN 0.694 nan 8.370 nan 0.000 0.528 49 G N -0.018 108.768 108.800 -0.023 0.000 2.213 49 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.236 49 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.236 49 G C 0.481 175.370 174.900 -0.018 0.000 0.991 49 G CA 0.346 45.433 45.100 -0.022 0.000 0.629 49 G HN 0.809 nan 8.290 nan 0.000 0.517 50 S N -0.304 115.382 115.700 -0.023 0.000 2.617 50 S HA 0.714 5.178 4.470 -0.010 0.000 0.259 50 S C 0.036 174.640 174.600 0.007 0.000 1.301 50 S CA 0.814 59.011 58.200 -0.005 0.000 0.984 50 S CB 1.876 65.064 63.200 -0.020 0.000 0.954 50 S HN 0.752 nan 8.310 nan 0.000 0.572 51 T N 1.162 115.740 114.554 0.041 0.000 2.912 51 T HA 0.477 4.820 4.350 -0.010 0.000 0.299 51 T C -1.694 172.950 174.700 -0.093 0.000 1.052 51 T CA -0.689 61.350 62.100 -0.102 0.000 0.996 51 T CB 1.486 70.214 68.868 -0.234 0.000 1.070 51 T HN 0.617 nan 8.240 nan 0.000 0.465 52 D N 1.486 121.768 120.400 -0.196 0.000 2.193 52 D HA 0.444 5.077 4.640 -0.010 0.000 0.244 52 D C -0.998 175.162 176.300 -0.234 0.000 1.064 52 D CA 0.017 53.984 54.000 -0.054 0.000 0.845 52 D CB 0.934 41.746 40.800 0.020 0.000 1.148 52 D HN 0.413 nan 8.370 nan 0.000 0.464 53 Y N 0.552 120.912 120.300 0.099 0.000 2.361 53 Y HA 0.525 5.068 4.550 -0.012 0.000 0.337 53 Y C 1.059 177.011 175.900 0.086 0.000 0.965 53 Y CA -0.380 57.770 58.100 0.083 0.000 1.091 53 Y CB 2.122 40.628 38.460 0.077 0.000 1.182 53 Y HN 0.639 nan 8.280 nan 0.000 0.450 54 G N 1.830 110.755 108.800 0.207 0.000 2.698 54 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.225 54 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.225 54 G C 0.434 175.402 174.900 0.112 0.000 1.345 54 G CA -0.168 45.023 45.100 0.152 0.000 0.871 54 G HN 0.747 nan 8.290 nan 0.000 0.540 55 I N -0.221 120.396 120.570 0.078 0.000 2.315 55 I HA -0.032 4.132 4.170 -0.010 0.000 0.251 55 I C 2.035 178.170 176.117 0.031 0.000 1.125 55 I CA 2.058 63.385 61.300 0.044 0.000 1.392 55 I CB -0.113 37.867 38.000 -0.033 0.000 1.065 55 I HN 0.398 nan 8.210 nan 0.000 0.424 56 L N 0.217 121.478 121.223 0.064 0.000 3.014 56 L HA 0.237 4.570 4.340 -0.010 0.000 0.263 56 L C 0.086 177.157 176.870 0.335 0.000 1.207 56 L CA -0.172 54.739 54.840 0.119 0.000 1.017 56 L CB 0.128 42.221 42.059 0.057 0.000 1.360 56 L HN 0.127 nan 8.230 nan 0.000 0.560 57 Q N 0.954 120.897 119.800 0.237 0.000 2.452 57 Q HA -0.184 4.150 4.340 -0.010 0.000 0.318 57 Q C -0.112 176.049 176.000 0.269 0.000 1.386 57 Q CA 0.932 56.874 55.803 0.232 0.000 0.872 57 Q CB -1.679 27.180 28.738 0.202 0.000 1.151 57 Q HN 0.513 nan 8.270 nan 0.000 0.417 58 I N 1.055 121.795 120.570 0.284 0.000 2.533 58 I HA 0.031 4.195 4.170 -0.010 0.000 0.284 58 I C 1.298 177.626 176.117 0.352 0.000 1.109 58 I CA 0.245 61.702 61.300 0.261 0.000 1.412 58 I CB 0.434 38.561 38.000 0.212 0.000 1.396 58 I HN 0.163 nan 8.210 nan 0.000 0.543 59 N N 3.741 122.681 118.700 0.399 0.000 2.499 59 N HA 0.043 4.777 4.740 -0.010 0.000 0.281 59 N C 1.037 176.753 175.510 0.342 0.000 1.098 59 N CA -0.264 52.999 53.050 0.355 0.000 0.979 59 N CB 1.165 39.830 38.487 0.295 0.000 1.121 59 N HN 0.714 nan 8.380 nan 0.000 0.466 60 S N 3.018 118.875 115.700 0.262 0.000 2.515 60 S HA -0.121 4.343 4.470 -0.010 0.000 0.231 60 S C 1.770 176.346 174.600 -0.039 0.000 0.987 60 S CA 0.272 58.561 58.200 0.149 0.000 0.936 60 S CB -0.027 63.292 63.200 0.198 0.000 0.766 60 S HN 0.660 nan 8.310 nan 0.000 0.528 61 R N 0.519 120.947 120.500 -0.120 0.000 2.127 61 R HA -0.005 4.328 4.340 -0.010 0.000 0.238 61 R C 1.153 176.954 176.300 -0.831 0.000 1.134 61 R CA 1.784 57.612 56.100 -0.454 0.000 0.975 61 R CB -0.585 29.445 30.300 -0.450 0.000 0.865 61 R HN 0.677 nan 8.270 nan 0.000 0.447 62 W N -3.399 117.692 121.300 -0.348 0.000 3.283 62 W HA 0.242 4.895 4.660 -0.011 0.000 0.235 62 W C 1.246 177.342 176.519 -0.706 0.000 1.123 62 W CA -0.582 56.320 57.345 -0.739 0.000 1.534 62 W CB -0.082 28.512 29.460 -1.442 0.000 0.839 62 W HN -0.021 nan 8.180 nan 0.000 0.734 63 W N -0.350 121.069 121.300 0.200 0.000 2.842 63 W HA 0.253 4.906 4.660 -0.010 0.000 0.267 63 W C 0.700 177.254 176.519 0.059 0.000 1.219 63 W CA 0.025 57.447 57.345 0.129 0.000 1.458 63 W CB 0.024 29.547 29.460 0.106 0.000 1.006 63 W HN -0.316 nan 8.180 nan 0.000 0.603 64 c N -0.720 117.993 118.600 0.189 0.000 3.171 64 c HA 0.658 5.222 4.570 -0.010 0.000 0.308 64 c C -0.628 173.454 174.090 -0.014 0.000 1.334 64 c CA -1.340 55.029 56.329 0.067 0.000 1.473 64 c CB 0.962 43.480 42.510 0.013 0.000 1.866 64 c HN 0.155 nan 8.230 nan 0.000 0.465 65 N N 0.966 119.636 118.700 -0.049 0.000 2.422 65 N HA 0.448 5.182 4.740 -0.010 0.000 0.266 65 N C 0.182 175.634 175.510 -0.097 0.000 1.007 65 N CA -0.021 52.992 53.050 -0.061 0.000 0.941 65 N CB 0.946 39.407 38.487 -0.044 0.000 1.115 65 N HN 0.853 nan 8.380 nan 0.000 0.492 66 D N 2.202 122.560 120.400 -0.070 0.000 2.433 66 D HA 0.178 4.812 4.640 -0.010 0.000 0.211 66 D C 1.130 177.424 176.300 -0.009 0.000 1.114 66 D CA 0.185 54.155 54.000 -0.050 0.000 0.837 66 D CB -0.377 40.438 40.800 0.024 0.000 0.984 66 D HN 0.656 nan 8.370 nan 0.000 0.505 67 G N 2.067 110.855 108.800 -0.020 0.000 2.205 67 G HA2 -0.399 3.554 3.960 -0.010 0.000 0.269 67 G HA3 -0.399 3.554 3.960 -0.010 0.000 0.269 67 G C 0.844 175.739 174.900 -0.008 0.000 0.977 67 G CA 0.703 45.793 45.100 -0.015 0.000 0.652 67 G HN 0.667 nan 8.290 nan 0.000 0.539 68 R N -1.216 119.285 120.500 0.002 0.000 2.642 68 R HA 0.422 4.756 4.340 -0.010 0.000 0.435 68 R C -0.331 175.964 176.300 -0.008 0.000 1.046 68 R CA 0.169 56.271 56.100 0.002 0.000 1.103 68 R CB -0.033 30.279 30.300 0.019 0.000 1.425 68 R HN 0.130 nan 8.270 nan 0.000 0.586 69 T N 2.566 117.104 114.554 -0.026 0.000 3.250 69 T HA 0.321 4.664 4.350 -0.010 0.000 0.391 69 T C -2.615 172.033 174.700 -0.088 0.000 1.502 69 T CA -1.521 60.546 62.100 -0.054 0.000 1.320 69 T CB 1.384 70.217 68.868 -0.059 0.000 1.102 69 T HN 0.014 nan 8.240 nan 0.000 0.610 70 P HA 0.199 nan 4.420 nan 0.000 0.260 70 P C 1.149 178.380 177.300 -0.116 0.000 1.172 70 P CA 1.204 64.255 63.100 -0.081 0.000 0.760 70 P CB 0.251 31.914 31.700 -0.063 0.000 0.773 71 G N 1.909 110.636 108.800 -0.122 0.000 2.176 71 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.253 71 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.253 71 G C 0.415 175.175 174.900 -0.234 0.000 0.979 71 G CA 0.240 45.249 45.100 -0.151 0.000 0.641 71 G HN 0.780 nan 8.290 nan 0.000 0.530 72 S N -0.125 115.428 115.700 -0.245 0.000 2.645 72 S HA 0.840 5.303 4.470 -0.010 0.000 0.266 72 S C 0.634 175.065 174.600 -0.281 0.000 1.258 72 S CA -0.472 57.514 58.200 -0.357 0.000 0.990 72 S CB 1.869 64.897 63.200 -0.288 0.000 0.967 72 S HN 0.492 nan 8.310 nan 0.000 0.556 73 R N 0.516 120.823 120.500 -0.323 0.000 2.893 73 R HA 0.499 4.833 4.340 -0.010 0.000 0.245 73 R C -0.678 175.557 176.300 -0.108 0.000 1.192 73 R CA -0.815 55.193 56.100 -0.153 0.000 1.077 73 R CB 0.037 30.308 30.300 -0.047 0.000 1.253 73 R HN 0.805 nan 8.270 nan 0.000 0.505 74 N N 0.773 119.449 118.700 -0.040 0.000 2.673 74 N HA 0.146 4.879 4.740 -0.010 0.000 0.265 74 N C 0.071 175.615 175.510 0.057 0.000 1.709 74 N CA 0.007 53.062 53.050 0.008 0.000 0.792 74 N CB 0.044 38.530 38.487 -0.002 0.000 1.286 74 N HN 0.516 nan 8.380 nan 0.000 0.506 75 L N -0.615 120.654 121.223 0.076 0.000 2.376 75 L HA 0.007 4.341 4.340 -0.010 0.000 0.219 75 L C 1.327 178.339 176.870 0.236 0.000 1.133 75 L CA 0.737 55.657 54.840 0.132 0.000 0.816 75 L CB -0.107 41.979 42.059 0.045 0.000 0.933 75 L HN 0.441 nan 8.230 nan 0.000 0.449 76 c N -0.015 118.752 118.600 0.278 0.000 2.626 76 c HA 0.108 4.672 4.570 -0.010 0.000 0.266 76 c C 0.899 175.054 174.090 0.108 0.000 1.317 76 c CA -0.694 55.755 56.329 0.201 0.000 1.716 76 c CB -1.461 41.172 42.510 0.204 0.000 1.819 76 c HN 0.610 nan 8.230 nan 0.000 0.578 77 N N 0.708 119.461 118.700 0.088 0.000 2.696 77 N HA -0.200 4.534 4.740 -0.010 0.000 0.256 77 N C -0.844 174.684 175.510 0.030 0.000 1.031 77 N CA 0.853 53.932 53.050 0.048 0.000 0.730 77 N CB -0.917 37.596 38.487 0.043 0.000 0.894 77 N HN 0.524 nan 8.380 nan 0.000 0.544 78 I N -0.063 120.521 120.570 0.024 0.000 2.775 78 I HA 0.366 4.530 4.170 -0.010 0.000 0.295 78 I C -2.364 173.737 176.117 -0.026 0.000 1.287 78 I CA -1.900 59.402 61.300 0.003 0.000 1.029 78 I CB 2.421 40.429 38.000 0.014 0.000 1.282 78 I HN -0.167 nan 8.210 nan 0.000 0.426 79 P HA 0.140 nan 4.420 nan 0.000 0.271 79 P C 0.569 177.780 177.300 -0.148 0.000 1.216 79 P CA -0.070 62.978 63.100 -0.087 0.000 0.776 79 P CB 0.594 32.252 31.700 -0.070 0.000 0.881 80 c N 1.230 119.664 118.600 -0.275 0.000 2.422 80 c HA -0.130 4.433 4.570 -0.010 0.000 0.279 80 c C 2.885 176.699 174.090 -0.460 0.000 1.305 80 c CA 1.658 57.657 56.329 -0.550 0.000 1.757 80 c CB -1.861 39.904 42.510 -1.241 0.000 1.962 80 c HN 0.710 nan 8.230 nan 0.000 0.499 81 S N 2.141 117.677 115.700 -0.273 0.000 2.402 81 S HA -0.167 4.296 4.470 -0.010 0.000 0.233 81 S C 1.907 176.479 174.600 -0.046 0.000 1.030 81 S CA 1.466 59.608 58.200 -0.098 0.000 1.003 81 S CB -0.531 62.641 63.200 -0.047 0.000 0.813 81 S HN 0.659 nan 8.310 nan 0.000 0.477 82 A N 1.659 124.445 122.820 -0.058 0.000 2.070 82 A HA 0.237 4.551 4.320 -0.010 0.000 0.220 82 A C 2.101 179.677 177.584 -0.012 0.000 1.159 82 A CA 1.018 53.039 52.037 -0.027 0.000 0.656 82 A CB -0.735 18.248 19.000 -0.028 0.000 0.800 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 L N -0.775 120.439 121.223 -0.014 0.000 2.610 83 L HA 0.078 4.411 4.340 -0.010 0.000 0.232 83 L C 1.161 178.079 176.870 0.079 0.000 1.149 83 L CA 0.190 55.050 54.840 0.033 0.000 0.872 83 L CB -0.210 41.886 42.059 0.062 0.000 0.992 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.147 120.121 121.223 0.074 0.000 2.693 84 L HA 0.161 4.495 4.340 -0.010 0.000 0.235 84 L C 1.168 178.082 176.870 0.072 0.000 1.127 84 L CA -0.262 54.637 54.840 0.097 0.000 0.914 84 L CB 0.121 42.252 42.059 0.120 0.000 1.193 84 L HN 0.190 nan 8.230 nan 0.000 0.502 85 S N -0.686 115.044 115.700 0.050 0.000 2.579 85 S HA 0.042 4.506 4.470 -0.010 0.000 0.275 85 S C 1.424 176.063 174.600 0.065 0.000 1.345 85 S CA -0.057 58.169 58.200 0.042 0.000 1.031 85 S CB 1.380 64.593 63.200 0.021 0.000 0.892 85 S HN 0.320 nan 8.310 nan 0.000 0.529 86 S N -0.168 115.566 115.700 0.057 0.000 2.423 86 S HA -0.090 4.374 4.470 -0.010 0.000 0.231 86 S C 0.518 175.191 174.600 0.122 0.000 1.014 86 S CA 0.641 58.886 58.200 0.075 0.000 0.965 86 S CB -0.560 62.644 63.200 0.008 0.000 0.785 86 S HN 0.855 nan 8.310 nan 0.000 0.495 87 D N 1.902 122.344 120.400 0.070 0.000 2.312 87 D HA 0.145 4.779 4.640 -0.010 0.000 0.252 87 D C 1.114 177.396 176.300 -0.030 0.000 1.150 87 D CA -0.403 53.627 54.000 0.049 0.000 0.870 87 D CB 0.982 41.802 40.800 0.035 0.000 1.153 87 D HN 0.476 nan 8.370 nan 0.000 0.457 88 I N 1.044 121.532 120.570 -0.137 0.000 3.564 88 I HA -0.037 4.127 4.170 -0.010 0.000 0.294 88 I C 1.302 177.185 176.117 -0.389 0.000 1.289 88 I CA -0.190 60.950 61.300 -0.267 0.000 1.325 88 I CB -0.131 37.654 38.000 -0.359 0.000 1.039 88 I HN 0.115 nan 8.210 nan 0.000 0.474 89 T N 2.075 116.385 114.554 -0.407 0.000 2.624 89 T HA -0.267 4.077 4.350 -0.010 0.000 0.268 89 T C 2.141 176.744 174.700 -0.163 0.000 1.041 89 T CA 2.313 64.246 62.100 -0.277 0.000 1.159 89 T CB -0.347 68.498 68.868 -0.039 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.434 90 A N 1.074 123.829 122.820 -0.108 0.000 1.902 90 A HA -0.080 4.233 4.320 -0.010 0.000 0.217 90 A C 2.652 180.186 177.584 -0.084 0.000 1.181 90 A CA 1.988 53.983 52.037 -0.071 0.000 0.623 90 A CB -0.926 18.051 19.000 -0.039 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 S N -0.494 115.146 115.700 -0.100 0.000 2.370 91 S HA -0.135 4.329 4.470 -0.010 0.000 0.226 91 S C 1.910 176.414 174.600 -0.161 0.000 1.033 91 S CA 1.471 59.615 58.200 -0.093 0.000 1.011 91 S CB -0.433 62.716 63.200 -0.084 0.000 0.852 91 S HN 0.350 nan 8.310 nan 0.000 0.457 92 V N 2.493 122.260 119.914 -0.246 0.000 2.270 92 V HA -0.212 3.901 4.120 -0.010 0.000 0.245 92 V C 1.912 177.824 176.094 -0.303 0.000 1.043 92 V CA 1.778 63.878 62.300 -0.334 0.000 1.014 92 V CB -0.957 30.648 31.823 -0.362 0.000 0.645 92 V HN 0.509 nan 8.190 nan 0.000 0.447 93 N N -0.803 117.773 118.700 -0.208 0.000 2.104 93 N HA -0.248 4.486 4.740 -0.010 0.000 0.190 93 N C 1.939 177.363 175.510 -0.144 0.000 1.024 93 N CA 1.656 54.608 53.050 -0.164 0.000 0.853 93 N CB -0.318 38.117 38.487 -0.087 0.000 1.008 93 N HN 0.514 nan 8.380 nan 0.000 0.424 94 c N 0.937 119.472 118.600 -0.108 0.000 2.453 94 c HA 0.054 4.618 4.570 -0.010 0.000 0.277 94 c C 2.930 176.923 174.090 -0.163 0.000 1.262 94 c CA 0.924 57.201 56.329 -0.088 0.000 1.718 94 c CB -1.202 41.294 42.510 -0.024 0.000 2.031 94 c HN 0.486 nan 8.230 nan 0.000 0.480 95 A N 0.261 123.011 122.820 -0.116 0.000 1.948 95 A HA -0.242 4.072 4.320 -0.010 0.000 0.220 95 A C 2.177 179.729 177.584 -0.053 0.000 1.177 95 A CA 2.054 54.107 52.037 0.025 0.000 0.636 95 A CB -0.627 18.352 19.000 -0.034 0.000 0.815 95 A HN 0.779 nan 8.150 nan 0.000 0.449 96 K N -0.319 119.907 120.400 -0.291 0.000 2.063 96 K HA -0.177 4.137 4.320 -0.010 0.000 0.208 96 K C 2.068 178.644 176.600 -0.039 0.000 1.048 96 K CA 1.876 57.935 56.287 -0.379 0.000 0.928 96 K CB -0.171 31.926 32.500 -0.673 0.000 0.713 96 K HN 0.494 nan 8.250 nan 0.000 0.442 97 K N 0.591 120.942 120.400 -0.082 0.000 2.057 97 K HA -0.054 4.260 4.320 -0.010 0.000 0.206 97 K C 2.060 178.559 176.600 -0.168 0.000 1.050 97 K CA 1.120 57.387 56.287 -0.034 0.000 0.935 97 K CB -0.092 32.423 32.500 0.025 0.000 0.715 97 K HN 0.079 nan 8.250 nan 0.000 0.439 98 I N 0.425 120.702 120.570 -0.490 0.000 2.179 98 I HA -0.256 3.907 4.170 -0.010 0.000 0.242 98 I C 2.286 178.229 176.117 -0.291 0.000 1.088 98 I CA 1.002 61.808 61.300 -0.824 0.000 1.357 98 I CB -0.254 37.038 38.000 -1.180 0.000 1.051 98 I HN -0.005 nan 8.210 nan 0.000 0.409 99 V N -0.055 119.870 119.914 0.019 0.000 2.970 99 V HA -0.161 3.953 4.120 -0.010 0.000 0.260 99 V C 2.117 178.309 176.094 0.163 0.000 1.100 99 V CA 1.884 64.288 62.300 0.174 0.000 1.122 99 V CB -0.083 32.015 31.823 0.457 0.000 0.721 99 V HN 0.375 nan 8.190 nan 0.000 0.483 100 S N -0.454 115.340 115.700 0.157 0.000 2.603 100 S HA -0.055 4.409 4.470 -0.010 0.000 0.220 100 S C 1.381 176.029 174.600 0.079 0.000 0.967 100 S CA 0.809 59.089 58.200 0.134 0.000 0.920 100 S CB -0.120 63.179 63.200 0.165 0.000 0.773 100 S HN 0.735 nan 8.310 nan 0.000 0.529 101 D N 0.528 120.959 120.400 0.051 0.000 2.347 101 D HA 0.165 4.799 4.640 -0.010 0.000 0.213 101 D C 1.428 177.740 176.300 0.021 0.000 0.985 101 D CA 1.003 55.037 54.000 0.056 0.000 0.879 101 D CB 0.014 40.881 40.800 0.110 0.000 0.919 101 D HN 0.426 nan 8.370 nan 0.000 0.526 102 G N -0.292 108.520 108.800 0.021 0.000 3.514 102 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.197 102 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.197 102 G C 0.761 175.674 174.900 0.022 0.000 1.098 102 G CA -0.179 44.930 45.100 0.015 0.000 0.884 102 G HN 0.202 nan 8.290 nan 0.000 0.433 103 N N 2.150 120.855 118.700 0.009 0.000 2.251 103 N HA 0.380 5.114 4.740 -0.010 0.000 0.217 103 N C 1.432 176.960 175.510 0.029 0.000 1.124 103 N CA 1.209 54.274 53.050 0.025 0.000 0.843 103 N CB 1.192 39.687 38.487 0.013 0.000 1.024 103 N HN 1.203 nan 8.380 nan 0.000 0.501 104 G N 1.972 110.791 108.800 0.031 0.000 2.566 104 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.280 104 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.280 104 G C 0.817 175.583 174.900 -0.222 0.000 1.225 104 G CA 0.267 45.377 45.100 0.016 0.000 0.966 104 G HN 0.249 nan 8.290 nan 0.000 0.560 105 M N 1.525 120.709 119.600 -0.693 0.000 2.619 105 M HA 0.011 4.485 4.480 -0.010 0.000 0.251 105 M C 2.105 178.219 176.300 -0.311 0.000 1.106 105 M CA 0.679 55.423 55.300 -0.926 0.000 1.086 105 M CB -0.433 30.650 32.600 -2.529 0.000 1.465 105 M HN 0.500 nan 8.290 nan 0.000 0.506 106 N N 1.197 119.882 118.700 -0.025 0.000 2.430 106 N HA -0.121 4.613 4.740 -0.010 0.000 0.186 106 N C 1.670 177.249 175.510 0.116 0.000 1.032 106 N CA 1.273 54.473 53.050 0.251 0.000 0.893 106 N CB -0.101 38.517 38.487 0.219 0.000 0.957 106 N HN 0.369 nan 8.380 nan 0.000 0.442 107 A N 0.904 123.685 122.820 -0.064 0.000 1.978 107 A HA -0.132 4.182 4.320 -0.010 0.000 0.220 107 A C 0.789 178.193 177.584 -0.300 0.000 1.170 107 A CA 0.679 52.555 52.037 -0.270 0.000 0.636 107 A CB -0.358 18.286 19.000 -0.593 0.000 0.810 107 A HN 0.324 nan 8.150 nan 0.000 0.448 108 W N 0.381 121.678 121.300 -0.004 0.000 2.433 108 W HA 0.364 5.018 4.660 -0.010 0.000 0.331 108 W C 0.667 177.271 176.519 0.142 0.000 1.110 108 W CA -0.742 56.637 57.345 0.058 0.000 1.450 108 W CB 0.698 30.171 29.460 0.021 0.000 1.348 108 W HN 0.007 nan 8.180 nan 0.000 0.415 109 V N 3.762 123.828 119.914 0.254 0.000 2.407 109 V HA -0.314 3.800 4.120 -0.010 0.000 0.248 109 V C 2.316 178.515 176.094 0.174 0.000 1.055 109 V CA 2.539 64.949 62.300 0.182 0.000 1.049 109 V CB -0.820 31.069 31.823 0.109 0.000 0.662 109 V HN 0.678 nan 8.190 nan 0.000 0.455 110 A N -1.037 121.902 122.820 0.199 0.000 1.972 110 A HA -0.278 4.036 4.320 -0.010 0.000 0.219 110 A C 1.938 179.608 177.584 0.145 0.000 1.169 110 A CA 1.858 53.977 52.037 0.137 0.000 0.635 110 A CB -0.831 18.267 19.000 0.164 0.000 0.810 110 A HN 0.765 nan 8.150 nan 0.000 0.446 111 W N 0.574 121.923 121.300 0.081 0.000 2.379 111 W HA -0.166 4.487 4.660 -0.011 0.000 0.307 111 W C 2.378 178.910 176.519 0.021 0.000 1.200 111 W CA 1.955 59.312 57.345 0.018 0.000 1.297 111 W CB -0.221 29.214 29.460 -0.042 0.000 1.140 111 W HN 0.284 nan 8.180 nan 0.000 0.507 112 R N 0.235 120.843 120.500 0.180 0.000 2.083 112 R HA -0.200 4.133 4.340 -0.010 0.000 0.237 112 R C 1.801 177.976 176.300 -0.209 0.000 1.137 112 R CA 2.046 58.105 56.100 -0.068 0.000 0.951 112 R CB -0.591 29.798 30.300 0.149 0.000 0.851 112 R HN 0.172 nan 8.270 nan 0.000 0.434 113 N N -0.188 118.442 118.700 -0.116 0.000 2.415 113 N HA -0.025 4.709 4.740 -0.010 0.000 0.176 113 N C 1.000 176.391 175.510 -0.199 0.000 1.042 113 N CA 0.873 53.843 53.050 -0.133 0.000 0.902 113 N CB 0.284 38.720 38.487 -0.084 0.000 0.986 113 N HN 0.300 nan 8.380 nan 0.000 0.447 114 R N -1.650 118.704 120.500 -0.244 0.000 2.453 114 R HA 0.325 4.659 4.340 -0.010 0.000 0.233 114 R C 0.998 177.187 176.300 -0.186 0.000 0.895 114 R CA 0.052 55.968 56.100 -0.307 0.000 1.028 114 R CB 0.529 30.463 30.300 -0.609 0.000 1.255 114 R HN 0.115 nan 8.270 nan 0.000 0.571 115 c N 0.464 118.888 118.600 -0.293 0.000 2.426 115 c HA 0.190 4.753 4.570 -0.010 0.000 0.436 115 c C 0.954 174.723 174.090 -0.535 0.000 1.380 115 c CA -0.490 55.657 56.329 -0.302 0.000 2.446 115 c CB 0.121 42.419 42.510 -0.353 0.000 2.794 115 c HN 0.262 nan 8.230 nan 0.000 0.559 116 K N 1.270 121.013 120.400 -1.094 0.000 2.473 116 K HA 0.250 4.563 4.320 -0.010 0.000 0.277 116 K C 1.191 177.567 176.600 -0.372 0.000 1.052 116 K CA 1.320 57.021 56.287 -0.977 0.000 1.114 116 K CB -0.274 31.530 32.500 -1.160 0.000 0.869 116 K HN 0.691 nan 8.250 nan 0.000 0.481 117 G N 2.420 111.113 108.800 -0.178 0.000 2.205 117 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.261 117 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.261 117 G C 0.286 175.163 174.900 -0.038 0.000 0.980 117 G CA 0.691 45.747 45.100 -0.073 0.000 0.632 117 G HN 0.867 nan 8.290 nan 0.000 0.533 118 T N -1.712 112.819 114.554 -0.038 0.000 2.788 118 T HA 0.476 4.820 4.350 -0.010 0.000 0.280 118 T C 0.220 174.958 174.700 0.064 0.000 0.984 118 T CA 0.428 62.540 62.100 0.020 0.000 0.972 118 T CB 1.548 70.450 68.868 0.057 0.000 1.039 118 T HN 0.171 nan 8.240 nan 0.000 0.530 119 D N 0.926 121.366 120.400 0.068 0.000 2.545 119 D HA 0.099 4.733 4.640 -0.010 0.000 0.227 119 D C 1.507 177.881 176.300 0.124 0.000 1.150 119 D CA -0.321 53.718 54.000 0.066 0.000 1.046 119 D CB -0.547 40.265 40.800 0.020 0.000 1.098 119 D HN 0.510 nan 8.370 nan 0.000 0.502 120 V N 1.056 121.087 119.914 0.195 0.000 2.970 120 V HA -0.122 3.992 4.120 -0.010 0.000 0.260 120 V C 1.973 178.252 176.094 0.308 0.000 1.100 120 V CA 0.861 63.377 62.300 0.359 0.000 1.122 120 V CB -0.362 31.649 31.823 0.313 0.000 0.721 120 V HN 0.399 nan 8.190 nan 0.000 0.483 121 Q N 1.271 121.168 119.800 0.162 0.000 2.291 121 Q HA -0.078 4.256 4.340 -0.010 0.000 0.205 121 Q C 2.201 178.237 176.000 0.061 0.000 0.970 121 Q CA 1.744 57.618 55.803 0.119 0.000 0.876 121 Q CB -0.265 28.518 28.738 0.075 0.000 0.935 121 Q HN 0.721 nan 8.270 nan 0.000 0.455 122 A N -0.085 122.718 122.820 -0.028 0.000 1.986 122 A HA -0.202 4.111 4.320 -0.010 0.000 0.220 122 A C 1.682 179.116 177.584 -0.250 0.000 1.171 122 A CA 1.427 53.350 52.037 -0.189 0.000 0.640 122 A CB -1.263 17.533 19.000 -0.339 0.000 0.811 122 A HN 0.582 nan 8.150 nan 0.000 0.451 123 W N 0.077 121.414 121.300 0.061 0.000 2.425 123 W HA 0.003 4.656 4.660 -0.012 0.000 0.277 123 W C 1.769 178.320 176.519 0.053 0.000 1.231 123 W CA 0.994 58.380 57.345 0.069 0.000 1.248 123 W CB -0.175 29.337 29.460 0.086 0.000 1.117 123 W HN 0.517 nan 8.180 nan 0.000 0.568 124 I N -1.742 118.949 120.570 0.200 0.000 3.974 124 I HA 0.326 4.490 4.170 -0.010 0.000 0.334 124 I C 0.953 177.109 176.117 0.065 0.000 1.437 124 I CA -0.581 60.796 61.300 0.128 0.000 1.113 124 I CB -0.360 37.716 38.000 0.126 0.000 1.063 124 I HN -0.286 nan 8.210 nan 0.000 0.400 125 R N 2.152 122.671 120.500 0.031 0.000 2.449 125 R HA 0.289 4.622 4.340 -0.010 0.000 0.296 125 R C 1.258 177.562 176.300 0.006 0.000 1.047 125 R CA 1.374 57.476 56.100 0.004 0.000 1.018 125 R CB 0.328 30.607 30.300 -0.035 0.000 0.962 125 R HN 0.585 nan 8.270 nan 0.000 0.428 126 G N 2.883 111.688 108.800 0.009 0.000 2.205 126 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.261 126 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.261 126 G C 0.072 174.981 174.900 0.015 0.000 0.980 126 G CA 0.176 45.281 45.100 0.009 0.000 0.632 126 G HN 0.683 nan 8.290 nan 0.000 0.533 127 c N 1.061 119.675 118.600 0.023 0.000 2.593 127 c HA 0.558 5.121 4.570 -0.010 0.000 0.409 127 c C 1.250 175.353 174.090 0.021 0.000 1.304 127 c CA -0.520 55.824 56.329 0.024 0.000 2.007 127 c CB 0.491 43.020 42.510 0.033 0.000 2.614 127 c HN 0.643 nan 8.230 nan 0.000 0.585 128 R N 3.332 123.842 120.500 0.016 0.000 2.309 128 R HA 0.617 4.950 4.340 -0.010 0.000 0.331 128 R C -0.945 175.364 176.300 0.014 0.000 1.116 128 R CA 0.404 56.512 56.100 0.013 0.000 0.970 128 R CB -0.219 30.087 30.300 0.010 0.000 1.024 128 R HN 0.838 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502