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 1lj4_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 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 2 V N 4.700 124.599 119.914 -0.024 0.000 2.334 2 V HA 0.432 4.550 4.120 -0.003 0.000 0.281 2 V C -0.513 175.605 176.094 0.040 0.000 1.016 2 V CA -0.604 61.748 62.300 0.088 0.000 0.832 2 V CB 0.530 32.406 31.823 0.088 0.000 0.999 2 V HN 0.555 nan 8.190 nan 0.000 0.439 3 F N 2.753 122.733 119.950 0.049 0.000 2.429 3 F HA 0.541 5.066 4.527 -0.004 0.000 0.348 3 F C 1.353 177.095 175.800 -0.096 0.000 1.109 3 F CA 0.470 58.437 58.000 -0.054 0.000 1.232 3 F CB 0.852 39.761 39.000 -0.153 0.000 1.157 3 F HN 0.553 nan 8.300 nan 0.000 0.564 4 G N 2.235 111.076 108.800 0.068 0.000 2.572 4 G HA2 0.160 4.117 3.960 -0.003 0.000 0.261 4 G HA3 0.160 4.117 3.960 -0.003 0.000 0.261 4 G C 0.835 175.636 174.900 -0.166 0.000 1.197 4 G CA -0.557 44.548 45.100 0.010 0.000 0.870 4 G HN 0.792 nan 8.290 nan 0.000 0.548 5 R N -0.189 120.208 120.500 -0.171 0.000 2.080 5 R HA -0.124 4.214 4.340 -0.003 0.000 0.236 5 R C 2.368 178.546 176.300 -0.204 0.000 1.137 5 R CA 2.163 58.069 56.100 -0.322 0.000 0.943 5 R CB -0.587 29.746 30.300 0.056 0.000 0.846 5 R HN 0.536 nan 8.270 nan 0.000 0.431 6 C N 0.436 119.695 119.300 -0.067 0.000 2.450 6 C HA 0.001 4.459 4.460 -0.003 0.000 0.279 6 C C 2.480 177.452 174.990 -0.031 0.000 1.335 6 C CA 0.581 59.581 59.018 -0.031 0.000 1.749 6 C CB -0.670 27.070 27.740 0.001 0.000 1.963 6 C HN 0.654 nan 8.230 nan 0.000 0.501 7 E N 0.830 121.025 120.200 -0.009 0.000 2.077 7 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 7 E C 2.043 178.693 176.600 0.083 0.000 0.989 7 E CA 1.176 57.620 56.400 0.073 0.000 0.800 7 E CB -0.175 29.603 29.700 0.129 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.452 8 L N 0.810 121.992 121.223 -0.070 0.000 2.056 8 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 8 L C 2.305 179.013 176.870 -0.270 0.000 1.078 8 L CA 2.051 56.662 54.840 -0.382 0.000 0.749 8 L CB -0.712 40.957 42.059 -0.649 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.230 122.484 122.820 -0.176 0.000 1.908 9 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 9 A C 2.469 180.016 177.584 -0.060 0.000 1.181 9 A CA 2.125 54.110 52.037 -0.087 0.000 0.627 9 A CB -1.267 17.718 19.000 -0.025 0.000 0.818 9 A HN 0.592 nan 8.150 nan 0.000 0.445 10 A N -0.253 122.544 122.820 -0.038 0.000 1.877 10 A HA 0.146 4.463 4.320 -0.003 0.000 0.216 10 A C 2.541 180.120 177.584 -0.008 0.000 1.186 10 A CA 2.254 54.285 52.037 -0.011 0.000 0.620 10 A CB -1.111 17.896 19.000 0.012 0.000 0.822 10 A HN 1.138 nan 8.150 nan 0.000 0.443 11 A N -0.566 122.243 122.820 -0.017 0.000 1.902 11 A HA -0.141 4.176 4.320 -0.003 0.000 0.217 11 A C 2.285 179.872 177.584 0.005 0.000 1.181 11 A CA 1.904 53.949 52.037 0.014 0.000 0.623 11 A CB -0.548 18.412 19.000 -0.067 0.000 0.818 11 A HN 0.553 nan 8.150 nan 0.000 0.443 12 M N -1.087 118.435 119.600 -0.131 0.000 2.099 12 M HA -0.118 4.360 4.480 -0.003 0.000 0.262 12 M C 2.298 178.527 176.300 -0.118 0.000 1.067 12 M CA 1.988 57.181 55.300 -0.179 0.000 1.124 12 M CB -0.349 32.116 32.600 -0.226 0.000 1.353 12 M HN 0.449 nan 8.290 nan 0.000 0.410 13 K N 0.624 120.980 120.400 -0.072 0.000 2.147 13 K HA -0.193 4.124 4.320 -0.003 0.000 0.205 13 K C 2.101 178.673 176.600 -0.048 0.000 1.049 13 K CA 1.388 57.645 56.287 -0.050 0.000 0.936 13 K CB -0.064 32.425 32.500 -0.018 0.000 0.722 13 K HN 0.144 nan 8.250 nan 0.000 0.446 14 R N -0.494 119.989 120.500 -0.028 0.000 2.115 14 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 14 R C 0.868 177.066 176.300 -0.170 0.000 1.111 14 R CA 1.590 57.647 56.100 -0.073 0.000 0.976 14 R CB -0.066 30.209 30.300 -0.043 0.000 0.870 14 R HN 0.347 nan 8.270 nan 0.000 0.445 15 H N -1.431 117.550 119.070 -0.149 0.000 2.538 15 H HA 0.260 4.814 4.556 -0.003 0.000 0.286 15 H C 0.606 175.800 175.328 -0.225 0.000 1.035 15 H CA 0.633 56.572 56.048 -0.180 0.000 1.169 15 H CB 0.938 30.570 29.762 -0.217 0.000 1.417 15 H HN 0.496 nan 8.280 nan 0.000 0.567 16 G N 0.574 109.307 108.800 -0.112 0.000 2.160 16 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.244 16 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.244 16 G C 0.886 175.670 174.900 -0.192 0.000 1.022 16 G CA 0.443 45.475 45.100 -0.114 0.000 0.741 16 G HN 0.472 nan 8.290 nan 0.000 0.508 17 L N -0.336 120.694 121.223 -0.322 0.000 2.375 17 L HA 0.162 4.500 4.340 -0.003 0.000 0.215 17 L C 1.348 178.078 176.870 -0.234 0.000 1.108 17 L CA 0.349 54.831 54.840 -0.598 0.000 0.830 17 L CB 0.024 41.438 42.059 -1.075 0.000 0.959 17 L HN 0.287 nan 8.230 nan 0.000 0.457 18 D N 1.111 121.487 120.400 -0.041 0.000 2.363 18 D HA -0.030 4.608 4.640 -0.003 0.000 0.263 18 D C 0.497 176.902 176.300 0.175 0.000 1.258 18 D CA 0.597 54.666 54.000 0.115 0.000 0.907 18 D CB -0.055 40.789 40.800 0.074 0.000 1.107 18 D HN 0.190 nan 8.370 nan 0.000 0.495 19 N N 1.444 120.309 118.700 0.275 0.000 2.909 19 N HA -0.315 4.423 4.740 -0.003 0.000 0.242 19 N C -0.684 174.975 175.510 0.248 0.000 0.975 19 N CA 0.203 53.388 53.050 0.224 0.000 0.921 19 N CB -1.433 37.126 38.487 0.120 0.000 1.112 19 N HN 0.486 nan 8.380 nan 0.000 0.581 20 Y N 2.641 123.072 120.300 0.217 0.000 2.721 20 Y HA -0.052 4.496 4.550 -0.004 0.000 0.329 20 Y C 1.070 177.158 175.900 0.314 0.000 1.211 20 Y CA 0.578 58.788 58.100 0.184 0.000 1.512 20 Y CB 0.326 38.824 38.460 0.062 0.000 1.249 20 Y HN 0.022 nan 8.280 nan 0.000 0.549 21 R N 3.720 124.039 120.500 -0.302 0.000 3.758 21 R HA -0.219 4.119 4.340 -0.003 0.000 0.299 21 R C 1.019 177.290 176.300 -0.049 0.000 1.182 21 R CA 1.026 57.044 56.100 -0.137 0.000 0.809 21 R CB -2.259 28.060 30.300 0.032 0.000 1.249 21 R HN 1.473 nan 8.270 nan 0.000 0.497 22 G N -1.465 107.301 108.800 -0.057 0.000 2.179 22 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.260 22 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.260 22 G C -0.258 174.507 174.900 -0.225 0.000 0.977 22 G CA 0.463 45.466 45.100 -0.163 0.000 0.641 22 G HN 0.367 nan 8.290 nan 0.000 0.533 23 Y N 2.358 122.737 120.300 0.132 0.000 2.385 23 Y HA 0.534 5.082 4.550 -0.003 0.000 0.341 23 Y C 1.223 177.267 175.900 0.240 0.000 0.965 23 Y CA -0.382 57.778 58.100 0.100 0.000 1.180 23 Y CB 1.122 39.511 38.460 -0.118 0.000 1.139 23 Y HN 0.393 nan 8.280 nan 0.000 0.502 24 S N 2.433 118.299 115.700 0.277 0.000 2.566 24 S HA -0.070 4.398 4.470 -0.003 0.000 0.280 24 S C 1.241 176.061 174.600 0.367 0.000 1.343 24 S CA -0.690 57.669 58.200 0.266 0.000 1.036 24 S CB 0.675 63.988 63.200 0.189 0.000 0.866 24 S HN 0.770 nan 8.310 nan 0.000 0.526 25 L N 3.212 124.628 121.223 0.321 0.000 2.043 25 L HA 0.030 4.368 4.340 -0.003 0.000 0.212 25 L C 2.449 179.496 176.870 0.296 0.000 1.075 25 L CA 2.516 57.551 54.840 0.326 0.000 0.752 25 L CB -1.585 40.580 42.059 0.177 0.000 0.891 25 L HN 1.016 nan 8.230 nan 0.000 0.432 26 G N -0.865 108.084 108.800 0.250 0.000 2.442 26 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.219 26 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.219 26 G C 1.516 176.540 174.900 0.206 0.000 1.141 26 G CA 0.870 46.131 45.100 0.268 0.000 0.763 26 G HN 0.486 nan 8.290 nan 0.000 0.554 27 N N 0.254 119.057 118.700 0.171 0.000 2.104 27 N HA -0.122 4.616 4.740 -0.003 0.000 0.190 27 N C 1.992 177.407 175.510 -0.157 0.000 1.024 27 N CA 1.333 54.434 53.050 0.085 0.000 0.853 27 N CB -0.307 38.177 38.487 -0.006 0.000 1.008 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.064 122.318 121.300 -0.077 0.000 2.381 28 W HA -0.018 4.640 4.660 -0.004 0.000 0.301 28 W C 2.369 178.764 176.519 -0.207 0.000 1.205 28 W CA 0.062 57.270 57.345 -0.229 0.000 1.285 28 W CB -0.790 28.537 29.460 -0.221 0.000 1.133 28 W HN -0.197 nan 8.180 nan 0.000 0.521 29 V N -0.433 119.531 119.914 0.084 0.000 2.427 29 V HA -0.325 3.793 4.120 -0.003 0.000 0.248 29 V C 2.143 178.118 176.094 -0.198 0.000 1.051 29 V CA 1.715 64.022 62.300 0.011 0.000 1.048 29 V CB -1.156 30.722 31.823 0.092 0.000 0.666 29 V HN 0.429 nan 8.190 nan 0.000 0.456 30 c N 0.287 118.627 118.600 -0.432 0.000 2.446 30 c HA -0.020 4.548 4.570 -0.003 0.000 0.277 30 c C 3.080 176.901 174.090 -0.450 0.000 1.275 30 c CA 0.736 56.506 56.329 -0.932 0.000 1.727 30 c CB -1.144 40.933 42.510 -0.720 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.486 31 A N 0.442 123.158 122.820 -0.174 0.000 1.902 31 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 31 A C 2.473 179.947 177.584 -0.184 0.000 1.181 31 A CA 2.223 54.196 52.037 -0.106 0.000 0.623 31 A CB -1.185 17.614 19.000 -0.334 0.000 0.818 31 A HN 0.812 nan 8.150 nan 0.000 0.443 32 A N -0.570 122.138 122.820 -0.187 0.000 1.933 32 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 32 A C 2.172 179.602 177.584 -0.256 0.000 1.175 32 A CA 1.982 53.959 52.037 -0.099 0.000 0.628 32 A CB -0.402 18.635 19.000 0.063 0.000 0.814 32 A HN 0.348 nan 8.150 nan 0.000 0.444 33 K N -0.745 119.308 120.400 -0.578 0.000 2.026 33 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 33 K C 1.407 177.451 176.600 -0.926 0.000 1.048 33 K CA 1.553 57.073 56.287 -1.278 0.000 0.929 33 K CB -0.444 31.080 32.500 -1.626 0.000 0.713 33 K HN 0.464 nan 8.250 nan 0.000 0.439 34 F N 1.201 120.942 119.950 -0.347 0.000 2.664 34 F HA 0.096 4.621 4.527 -0.004 0.000 0.296 34 F C 2.238 177.971 175.800 -0.111 0.000 1.125 34 F CA 0.347 58.228 58.000 -0.198 0.000 1.444 34 F CB 0.032 38.938 39.000 -0.157 0.000 1.114 34 F HN 0.008 nan 8.300 nan 0.000 0.576 35 E N -0.191 120.022 120.200 0.022 0.000 2.086 35 E HA -0.034 4.314 4.350 -0.003 0.000 0.190 35 E C 1.795 178.409 176.600 0.024 0.000 0.975 35 E CA 1.545 57.984 56.400 0.066 0.000 0.813 35 E CB -0.179 29.574 29.700 0.089 0.000 0.768 35 E HN 0.372 nan 8.360 nan 0.000 0.457 36 S N -0.861 114.814 115.700 -0.042 0.000 2.893 36 S HA 0.115 4.583 4.470 -0.003 0.000 0.258 36 S C 0.308 174.855 174.600 -0.088 0.000 1.034 36 S CA 0.131 58.314 58.200 -0.027 0.000 1.167 36 S CB 0.082 63.300 63.200 0.030 0.000 1.137 36 S HN 0.087 nan 8.310 nan 0.000 0.650 37 N N 1.365 119.906 118.700 -0.265 0.000 2.735 37 N HA -0.222 4.515 4.740 -0.003 0.000 0.248 37 N C -0.501 174.837 175.510 -0.287 0.000 1.083 37 N CA 0.938 53.727 53.050 -0.436 0.000 0.703 37 N CB -2.278 36.085 38.487 -0.207 0.000 1.005 37 N HN 0.617 nan 8.380 nan 0.000 0.550 38 F N -3.905 116.026 119.950 -0.031 0.000 3.057 38 F HA -0.262 4.263 4.527 -0.004 0.000 0.287 38 F C 0.687 176.557 175.800 0.116 0.000 0.834 38 F CA 0.616 58.636 58.000 0.034 0.000 1.147 38 F CB -2.145 36.899 39.000 0.072 0.000 1.245 38 F HN 0.406 nan 8.300 nan 0.000 0.509 39 N N 0.845 119.672 118.700 0.211 0.000 2.457 39 N HA 0.292 5.030 4.740 -0.003 0.000 0.250 39 N C 1.165 176.770 175.510 0.159 0.000 0.982 39 N CA 0.527 53.678 53.050 0.167 0.000 0.941 39 N CB 1.243 39.787 38.487 0.094 0.000 1.120 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.439 115.106 114.554 0.189 0.000 3.007 40 T HA -0.082 4.266 4.350 -0.003 0.000 0.270 40 T C 0.883 175.658 174.700 0.125 0.000 1.107 40 T CA 1.055 63.255 62.100 0.167 0.000 1.118 40 T CB 0.031 69.017 68.868 0.196 0.000 0.889 40 T HN 0.467 nan 8.240 nan 0.000 0.506 41 Q N 0.740 120.603 119.800 0.104 0.000 2.319 41 Q HA 0.440 4.778 4.340 -0.003 0.000 0.202 41 Q C 0.961 177.009 176.000 0.081 0.000 0.896 41 Q CA 0.095 55.953 55.803 0.092 0.000 0.942 41 Q CB 0.155 28.934 28.738 0.069 0.000 1.083 41 Q HN 0.718 nan 8.270 nan 0.000 0.510 42 A N 2.267 125.132 122.820 0.075 0.000 2.540 42 A HA 0.264 4.582 4.320 -0.003 0.000 0.239 42 A C 0.478 178.076 177.584 0.023 0.000 1.061 42 A CA 0.553 52.618 52.037 0.047 0.000 0.758 42 A CB 0.005 19.033 19.000 0.047 0.000 0.991 42 A HN 0.261 nan 8.150 nan 0.000 0.502 43 T N -0.175 114.361 114.554 -0.029 0.000 2.956 43 T HA 0.606 4.953 4.350 -0.003 0.000 0.312 43 T C -1.004 173.623 174.700 -0.122 0.000 1.151 43 T CA -0.870 61.148 62.100 -0.136 0.000 1.024 43 T CB 1.536 70.300 68.868 -0.174 0.000 1.140 43 T HN 0.686 nan 8.240 nan 0.000 0.473 44 N N 0.830 119.431 118.700 -0.166 0.000 2.500 44 N HA 0.356 5.094 4.740 -0.003 0.000 0.291 44 N C -0.891 174.545 175.510 -0.124 0.000 1.092 44 N CA -0.618 52.372 53.050 -0.101 0.000 0.890 44 N CB 1.583 40.043 38.487 -0.046 0.000 1.466 44 N HN 0.533 nan 8.380 nan 0.000 0.507 45 R N 2.501 122.944 120.500 -0.095 0.000 2.390 45 R HA 0.339 4.677 4.340 -0.003 0.000 0.291 45 R C -0.568 175.704 176.300 -0.046 0.000 1.070 45 R CA -0.170 55.882 56.100 -0.080 0.000 1.014 45 R CB 0.255 30.521 30.300 -0.057 0.000 1.007 45 R HN 0.686 nan 8.270 nan 0.000 0.466 46 N N 0.143 118.821 118.700 -0.038 0.000 2.477 46 N HA 0.110 4.848 4.740 -0.003 0.000 0.284 46 N C 0.805 176.304 175.510 -0.019 0.000 1.182 46 N CA -0.179 52.860 53.050 -0.019 0.000 0.949 46 N CB 1.363 39.845 38.487 -0.009 0.000 1.204 46 N HN 0.499 nan 8.380 nan 0.000 0.526 47 T N -3.228 111.319 114.554 -0.011 0.000 3.118 47 T HA -0.077 4.271 4.350 -0.003 0.000 0.260 47 T C 0.608 175.297 174.700 -0.017 0.000 1.139 47 T CA 0.459 62.552 62.100 -0.011 0.000 1.085 47 T CB -0.206 68.660 68.868 -0.004 0.000 0.934 47 T HN 0.543 nan 8.240 nan 0.000 0.518 48 D N 0.553 120.939 120.400 -0.024 0.000 2.340 48 D HA 0.240 4.878 4.640 -0.003 0.000 0.217 48 D C 1.563 177.828 176.300 -0.058 0.000 1.081 48 D CA 0.339 54.316 54.000 -0.038 0.000 0.842 48 D CB -0.531 40.244 40.800 -0.043 0.000 0.934 48 D HN 0.520 nan 8.370 nan 0.000 0.511 49 G N 0.288 109.059 108.800 -0.047 0.000 2.175 49 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 49 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 49 G C 0.343 175.210 174.900 -0.054 0.000 0.982 49 G CA 0.365 45.436 45.100 -0.049 0.000 0.641 49 G HN 0.806 nan 8.290 nan 0.000 0.527 50 S N -0.771 114.890 115.700 -0.064 0.000 2.722 50 S HA 0.880 5.348 4.470 -0.003 0.000 0.292 50 S C -0.230 174.354 174.600 -0.027 0.000 1.135 50 S CA 0.364 58.532 58.200 -0.053 0.000 1.003 50 S CB 2.609 65.747 63.200 -0.102 0.000 1.067 50 S HN 0.696 nan 8.310 nan 0.000 0.546 51 T N 1.416 115.973 114.554 0.005 0.000 2.912 51 T HA 0.477 4.825 4.350 -0.003 0.000 0.299 51 T C -1.792 172.823 174.700 -0.142 0.000 1.052 51 T CA -0.735 61.284 62.100 -0.136 0.000 0.996 51 T CB 1.458 70.141 68.868 -0.308 0.000 1.070 51 T HN 0.631 nan 8.240 nan 0.000 0.465 52 D N 1.711 121.986 120.400 -0.207 0.000 2.198 52 D HA 0.398 5.036 4.640 -0.003 0.000 0.245 52 D C -0.879 175.298 176.300 -0.204 0.000 1.079 52 D CA -0.000 53.968 54.000 -0.052 0.000 0.854 52 D CB 1.046 41.859 40.800 0.023 0.000 1.148 52 D HN 0.407 nan 8.370 nan 0.000 0.456 53 Y N 0.350 120.708 120.300 0.097 0.000 2.429 53 Y HA 0.504 5.052 4.550 -0.004 0.000 0.342 53 Y C 1.202 177.155 175.900 0.089 0.000 1.004 53 Y CA -0.454 57.696 58.100 0.084 0.000 1.075 53 Y CB 2.031 40.536 38.460 0.076 0.000 1.214 53 Y HN 0.634 nan 8.280 nan 0.000 0.455 54 G N 1.861 110.798 108.800 0.229 0.000 2.750 54 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.228 54 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.228 54 G C 0.701 175.675 174.900 0.122 0.000 1.367 54 G CA -0.041 45.157 45.100 0.163 0.000 0.871 54 G HN 0.900 nan 8.290 nan 0.000 0.560 55 I N -0.462 120.166 120.570 0.097 0.000 2.315 55 I HA -0.085 4.083 4.170 -0.003 0.000 0.251 55 I C 2.011 178.154 176.117 0.044 0.000 1.125 55 I CA 1.740 63.080 61.300 0.066 0.000 1.392 55 I CB -0.116 37.897 38.000 0.021 0.000 1.065 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.352 121.620 121.223 0.075 0.000 2.857 56 L HA 0.184 4.522 4.340 -0.003 0.000 0.249 56 L C 0.008 177.066 176.870 0.314 0.000 1.172 56 L CA -0.195 54.712 54.840 0.111 0.000 0.980 56 L CB 0.235 42.340 42.059 0.076 0.000 1.299 56 L HN 0.192 nan 8.230 nan 0.000 0.535 57 Q N 1.153 121.089 119.800 0.227 0.000 2.431 57 Q HA -0.187 4.151 4.340 -0.003 0.000 0.344 57 Q C -0.188 175.967 176.000 0.259 0.000 1.384 57 Q CA 1.006 56.944 55.803 0.225 0.000 0.984 57 Q CB -1.660 27.198 28.738 0.200 0.000 1.204 57 Q HN 0.497 nan 8.270 nan 0.000 0.392 58 I N 1.082 121.814 120.570 0.270 0.000 2.496 58 I HA 0.048 4.216 4.170 -0.003 0.000 0.285 58 I C 1.339 177.650 176.117 0.325 0.000 1.080 58 I CA 0.007 61.451 61.300 0.241 0.000 1.404 58 I CB 0.521 38.645 38.000 0.205 0.000 1.403 58 I HN 0.180 nan 8.210 nan 0.000 0.539 59 N N 3.991 122.905 118.700 0.357 0.000 2.497 59 N HA -0.011 4.727 4.740 -0.003 0.000 0.271 59 N C 1.038 176.772 175.510 0.373 0.000 1.142 59 N CA -0.017 53.257 53.050 0.372 0.000 0.965 59 N CB 1.205 39.932 38.487 0.400 0.000 1.077 59 N HN 0.737 nan 8.380 nan 0.000 0.462 60 S N 3.437 119.297 115.700 0.268 0.000 2.481 60 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 60 S C 1.752 176.326 174.600 -0.043 0.000 0.996 60 S CA 0.245 58.543 58.200 0.163 0.000 0.942 60 S CB 0.039 63.380 63.200 0.235 0.000 0.768 60 S HN 0.615 nan 8.310 nan 0.000 0.520 61 R N 0.721 121.101 120.500 -0.200 0.000 2.096 61 R HA 0.031 4.369 4.340 -0.003 0.000 0.235 61 R C 1.356 177.207 176.300 -0.749 0.000 1.127 61 R CA 1.908 57.624 56.100 -0.640 0.000 0.968 61 R CB -0.474 29.097 30.300 -1.215 0.000 0.861 61 R HN 0.697 nan 8.270 nan 0.000 0.440 62 W N -3.276 117.875 121.300 -0.249 0.000 2.974 62 W HA 0.163 4.821 4.660 -0.004 0.000 0.250 62 W C 1.085 177.153 176.519 -0.752 0.000 1.074 62 W CA -0.451 56.542 57.345 -0.585 0.000 1.410 62 W CB -0.587 28.325 29.460 -0.914 0.000 0.846 62 W HN 0.073 nan 8.180 nan 0.000 0.680 63 W N 1.108 122.538 121.300 0.216 0.000 2.762 63 W HA 0.129 4.790 4.660 0.000 0.000 0.265 63 W C 0.992 177.548 176.519 0.062 0.000 1.263 63 W CA 0.604 58.024 57.345 0.125 0.000 1.411 63 W CB -0.140 29.389 29.460 0.115 0.000 1.065 63 W HN -0.316 nan 8.180 nan 0.000 0.609 64 C N -0.974 118.439 119.300 0.188 0.000 3.171 64 C HA 0.637 5.095 4.460 -0.003 0.000 0.308 64 C C -0.666 174.320 174.990 -0.006 0.000 1.334 64 C CA -1.413 57.648 59.018 0.072 0.000 1.473 64 C CB 0.974 28.733 27.740 0.031 0.000 1.866 64 C HN 0.153 nan 8.230 nan 0.000 0.465 65 N N 0.935 119.610 118.700 -0.042 0.000 2.425 65 N HA 0.490 5.228 4.740 -0.003 0.000 0.268 65 N C -0.043 175.414 175.510 -0.088 0.000 0.991 65 N CA -0.078 52.939 53.050 -0.055 0.000 0.931 65 N CB 0.969 39.431 38.487 -0.041 0.000 1.130 65 N HN 0.856 nan 8.380 nan 0.000 0.493 66 D N 2.184 122.544 120.400 -0.066 0.000 2.513 66 D HA 0.190 4.828 4.640 -0.003 0.000 0.222 66 D C 1.085 177.377 176.300 -0.014 0.000 1.210 66 D CA 0.059 54.023 54.000 -0.059 0.000 0.825 66 D CB -0.445 40.350 40.800 -0.008 0.000 1.037 66 D HN 0.696 nan 8.370 nan 0.000 0.506 67 G N 2.309 111.095 108.800 -0.023 0.000 2.205 67 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.269 67 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.269 67 G C 0.924 175.817 174.900 -0.011 0.000 0.977 67 G CA 0.763 45.853 45.100 -0.017 0.000 0.652 67 G HN 0.657 nan 8.290 nan 0.000 0.539 68 R N -0.784 119.714 120.500 -0.003 0.000 2.616 68 R HA 0.374 4.712 4.340 -0.003 0.000 0.427 68 R C -0.541 175.750 176.300 -0.016 0.000 1.030 68 R CA 0.147 56.245 56.100 -0.004 0.000 1.133 68 R CB 0.113 30.421 30.300 0.013 0.000 1.444 68 R HN 0.168 nan 8.270 nan 0.000 0.578 69 T N 4.220 118.753 114.554 -0.035 0.000 2.788 69 T HA 0.343 4.691 4.350 -0.003 0.000 0.296 69 T C -2.524 172.119 174.700 -0.095 0.000 1.009 69 T CA -1.521 60.538 62.100 -0.068 0.000 0.949 69 T CB 1.834 70.650 68.868 -0.086 0.000 0.946 69 T HN 0.133 nan 8.240 nan 0.000 0.453 70 P HA 0.111 nan 4.420 nan 0.000 0.266 70 P C 0.930 178.154 177.300 -0.125 0.000 1.195 70 P CA 0.301 63.347 63.100 -0.090 0.000 0.768 70 P CB 0.391 32.047 31.700 -0.074 0.000 0.838 71 G N 1.937 110.676 108.800 -0.102 0.000 2.361 71 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.294 71 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.294 71 G C 0.330 175.128 174.900 -0.169 0.000 1.004 71 G CA 0.494 45.527 45.100 -0.112 0.000 0.870 71 G HN 0.918 nan 8.290 nan 0.000 0.510 72 S N -1.295 114.304 115.700 -0.168 0.000 2.601 72 S HA 0.735 5.203 4.470 -0.003 0.000 0.271 72 S C 0.301 174.812 174.600 -0.148 0.000 1.305 72 S CA -0.402 57.670 58.200 -0.213 0.000 1.022 72 S CB 2.442 65.539 63.200 -0.172 0.000 0.940 72 S HN 0.735 nan 8.310 nan 0.000 0.525 73 R N 0.538 120.942 120.500 -0.159 0.000 2.873 73 R HA 0.472 4.809 4.340 -0.003 0.000 0.264 73 R C -1.065 175.182 176.300 -0.088 0.000 1.026 73 R CA -0.710 55.333 56.100 -0.097 0.000 1.002 73 R CB 0.940 31.198 30.300 -0.070 0.000 1.174 73 R HN 0.741 nan 8.270 nan 0.000 0.488 74 N N 2.825 121.492 118.700 -0.055 0.000 2.723 74 N HA 0.156 4.894 4.740 -0.003 0.000 0.290 74 N C 0.253 175.769 175.510 0.011 0.000 1.882 74 N CA -0.110 52.931 53.050 -0.015 0.000 0.851 74 N CB 0.374 38.856 38.487 -0.008 0.000 1.234 74 N HN 0.655 nan 8.380 nan 0.000 0.491 75 L N -0.755 120.458 121.223 -0.016 0.000 2.265 75 L HA -0.098 4.240 4.340 -0.003 0.000 0.215 75 L C 1.285 178.265 176.870 0.183 0.000 1.117 75 L CA 0.867 55.730 54.840 0.039 0.000 0.782 75 L CB -0.136 41.854 42.059 -0.115 0.000 0.914 75 L HN 0.463 nan 8.230 nan 0.000 0.441 76 c N -0.453 118.290 118.600 0.238 0.000 2.791 76 c HA 0.144 4.712 4.570 -0.003 0.000 0.270 76 c C 1.361 175.520 174.090 0.114 0.000 1.257 76 c CA -0.598 55.858 56.329 0.212 0.000 1.699 76 c CB -1.435 41.227 42.510 0.254 0.000 1.904 76 c HN 0.645 nan 8.230 nan 0.000 0.603 77 N N 1.426 120.176 118.700 0.084 0.000 2.725 77 N HA -0.203 4.534 4.740 -0.003 0.000 0.251 77 N C -0.836 174.694 175.510 0.034 0.000 1.031 77 N CA 1.338 54.416 53.050 0.046 0.000 0.720 77 N CB -1.108 37.404 38.487 0.041 0.000 0.930 77 N HN 0.656 nan 8.380 nan 0.000 0.543 78 I N -3.624 116.965 120.570 0.030 0.000 3.004 78 I HA 0.654 4.822 4.170 -0.003 0.000 0.305 78 I C -2.756 173.350 176.117 -0.018 0.000 1.312 78 I CA -2.162 59.143 61.300 0.009 0.000 0.992 78 I CB 1.798 39.807 38.000 0.015 0.000 1.282 78 I HN -0.201 nan 8.210 nan 0.000 0.449 79 P HA 0.173 nan 4.420 nan 0.000 0.279 79 P C 0.419 177.635 177.300 -0.139 0.000 1.239 79 P CA -0.183 62.869 63.100 -0.080 0.000 0.789 79 P CB 1.276 32.938 31.700 -0.063 0.000 0.933 80 C N 1.756 120.898 119.300 -0.263 0.000 2.410 80 C HA -0.136 4.322 4.460 -0.003 0.000 0.281 80 C C 2.935 177.660 174.990 -0.442 0.000 1.318 80 C CA 1.798 60.505 59.018 -0.519 0.000 1.776 80 C CB -1.967 25.058 27.740 -1.191 0.000 1.942 80 C HN 0.713 nan 8.230 nan 0.000 0.508 81 S N 1.821 117.358 115.700 -0.272 0.000 2.419 81 S HA -0.089 4.379 4.470 -0.003 0.000 0.233 81 S C 1.868 176.436 174.600 -0.052 0.000 1.016 81 S CA 1.281 59.412 58.200 -0.116 0.000 0.974 81 S CB -0.465 62.700 63.200 -0.058 0.000 0.786 81 S HN 0.660 nan 8.310 nan 0.000 0.492 82 A N 1.518 124.302 122.820 -0.059 0.000 2.121 82 A HA 0.286 4.604 4.320 -0.003 0.000 0.218 82 A C 2.035 179.619 177.584 -0.001 0.000 1.154 82 A CA 0.793 52.818 52.037 -0.020 0.000 0.679 82 A CB -0.657 18.331 19.000 -0.019 0.000 0.795 82 A HN 0.591 nan 8.150 nan 0.000 0.458 83 L N -0.835 120.385 121.223 -0.005 0.000 2.599 83 L HA 0.141 4.478 4.340 -0.003 0.000 0.230 83 L C 0.971 177.894 176.870 0.089 0.000 1.141 83 L CA 0.139 55.007 54.840 0.046 0.000 0.877 83 L CB -0.110 41.995 42.059 0.076 0.000 1.009 83 L HN 0.322 nan 8.230 nan 0.000 0.447 84 L N -0.753 120.518 121.223 0.080 0.000 2.818 84 L HA 0.177 4.515 4.340 -0.003 0.000 0.243 84 L C 1.037 177.954 176.870 0.078 0.000 1.185 84 L CA -0.249 54.654 54.840 0.105 0.000 0.988 84 L CB 0.065 42.199 42.059 0.124 0.000 1.292 84 L HN 0.196 nan 8.230 nan 0.000 0.519 85 S N -1.969 113.769 115.700 0.062 0.000 2.632 85 S HA 0.228 4.696 4.470 -0.003 0.000 0.267 85 S C 1.138 175.784 174.600 0.078 0.000 1.276 85 S CA -0.552 57.681 58.200 0.054 0.000 0.998 85 S CB 1.751 64.974 63.200 0.038 0.000 0.953 85 S HN 0.086 nan 8.310 nan 0.000 0.547 86 S N 0.249 115.986 115.700 0.062 0.000 2.489 86 S HA 0.011 4.479 4.470 -0.003 0.000 0.228 86 S C 0.518 175.199 174.600 0.135 0.000 0.995 86 S CA 0.480 58.722 58.200 0.071 0.000 0.934 86 S CB -0.406 62.789 63.200 -0.008 0.000 0.771 86 S HN 0.836 nan 8.310 nan 0.000 0.522 87 D N 1.715 122.171 120.400 0.093 0.000 2.280 87 D HA 0.127 4.765 4.640 -0.003 0.000 0.243 87 D C 0.960 177.281 176.300 0.035 0.000 1.129 87 D CA -0.391 53.660 54.000 0.085 0.000 0.848 87 D CB 0.836 41.670 40.800 0.057 0.000 1.107 87 D HN 0.304 nan 8.370 nan 0.000 0.471 88 I N 0.918 121.463 120.570 -0.043 0.000 3.684 88 I HA -0.007 4.161 4.170 -0.003 0.000 0.304 88 I C 1.345 177.288 176.117 -0.291 0.000 1.278 88 I CA -0.278 60.915 61.300 -0.178 0.000 1.272 88 I CB -0.130 37.680 38.000 -0.317 0.000 1.029 88 I HN 0.122 nan 8.210 nan 0.000 0.458 89 T N 2.213 116.612 114.554 -0.260 0.000 2.592 89 T HA -0.307 4.041 4.350 -0.003 0.000 0.267 89 T C 2.177 176.814 174.700 -0.105 0.000 1.060 89 T CA 2.481 64.479 62.100 -0.170 0.000 1.167 89 T CB -0.407 68.496 68.868 0.059 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.431 90 A N 1.196 123.982 122.820 -0.058 0.000 1.873 90 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 90 A C 2.653 180.209 177.584 -0.046 0.000 1.193 90 A CA 2.345 54.362 52.037 -0.033 0.000 0.629 90 A CB -1.070 17.924 19.000 -0.010 0.000 0.826 90 A HN 0.467 nan 8.150 nan 0.000 0.447 91 S N -0.673 114.990 115.700 -0.062 0.000 2.368 91 S HA -0.126 4.342 4.470 -0.003 0.000 0.225 91 S C 1.900 176.435 174.600 -0.108 0.000 1.030 91 S CA 1.405 59.575 58.200 -0.051 0.000 0.999 91 S CB -0.464 62.708 63.200 -0.046 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.937 122.729 119.914 -0.203 0.000 2.295 92 V HA -0.163 3.955 4.120 -0.003 0.000 0.246 92 V C 2.102 178.052 176.094 -0.241 0.000 1.049 92 V CA 1.576 63.703 62.300 -0.289 0.000 1.024 92 V CB -0.749 30.847 31.823 -0.379 0.000 0.648 92 V HN 0.430 nan 8.190 nan 0.000 0.447 93 N N -0.613 117.994 118.700 -0.156 0.000 2.166 93 N HA -0.172 4.566 4.740 -0.003 0.000 0.186 93 N C 1.829 177.290 175.510 -0.081 0.000 1.019 93 N CA 1.712 54.694 53.050 -0.114 0.000 0.856 93 N CB -0.791 37.665 38.487 -0.051 0.000 0.993 93 N HN 0.576 nan 8.380 nan 0.000 0.426 94 c N 0.873 119.440 118.600 -0.055 0.000 2.466 94 c HA 0.218 4.786 4.570 -0.003 0.000 0.278 94 c C 2.762 176.794 174.090 -0.098 0.000 1.288 94 c CA 0.853 57.163 56.329 -0.031 0.000 1.722 94 c CB -1.155 41.367 42.510 0.019 0.000 2.017 94 c HN 0.452 nan 8.230 nan 0.000 0.488 95 A N 0.507 123.296 122.820 -0.052 0.000 1.933 95 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 95 A C 2.220 179.837 177.584 0.054 0.000 1.175 95 A CA 1.792 53.885 52.037 0.093 0.000 0.628 95 A CB -0.606 18.438 19.000 0.073 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.444 96 K N -0.465 119.851 120.400 -0.140 0.000 2.097 96 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 96 K C 2.178 178.814 176.600 0.059 0.000 1.049 96 K CA 1.639 57.828 56.287 -0.163 0.000 0.933 96 K CB -0.126 32.131 32.500 -0.406 0.000 0.717 96 K HN 0.553 nan 8.250 nan 0.000 0.442 97 K N 1.296 121.686 120.400 -0.016 0.000 2.062 97 K HA -0.061 4.257 4.320 -0.003 0.000 0.205 97 K C 2.025 178.554 176.600 -0.119 0.000 1.051 97 K CA 0.850 57.140 56.287 0.005 0.000 0.941 97 K CB 0.027 32.558 32.500 0.051 0.000 0.719 97 K HN 0.017 nan 8.250 nan 0.000 0.440 98 I N 0.702 121.028 120.570 -0.406 0.000 2.179 98 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 98 I C 2.273 178.236 176.117 -0.256 0.000 1.088 98 I CA 0.878 61.773 61.300 -0.674 0.000 1.357 98 I CB -0.222 37.154 38.000 -1.040 0.000 1.051 98 I HN 0.058 nan 8.210 nan 0.000 0.409 99 V N 0.061 120.003 119.914 0.046 0.000 2.867 99 V HA -0.178 3.940 4.120 -0.003 0.000 0.260 99 V C 1.782 177.958 176.094 0.137 0.000 1.099 99 V CA 1.950 64.352 62.300 0.170 0.000 1.122 99 V CB -0.166 31.919 31.823 0.438 0.000 0.708 99 V HN 0.379 nan 8.190 nan 0.000 0.490 100 S N -0.683 115.093 115.700 0.126 0.000 2.572 100 S HA 0.117 4.585 4.470 -0.003 0.000 0.228 100 S C 0.911 175.555 174.600 0.073 0.000 0.963 100 S CA 0.162 58.430 58.200 0.112 0.000 0.939 100 S CB 0.127 63.410 63.200 0.138 0.000 0.804 100 S HN 0.633 nan 8.310 nan 0.000 0.480 101 D N 1.349 121.775 120.400 0.043 0.000 2.336 101 D HA 0.280 4.918 4.640 -0.003 0.000 0.228 101 D C 1.320 177.634 176.300 0.023 0.000 1.120 101 D CA 0.509 54.545 54.000 0.061 0.000 0.839 101 D CB -0.320 40.553 40.800 0.122 0.000 0.932 101 D HN 0.422 nan 8.370 nan 0.000 0.509 102 G N 0.615 109.427 108.800 0.019 0.000 2.159 102 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.227 102 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.227 102 G C 0.738 175.640 174.900 0.004 0.000 0.986 102 G CA -0.059 45.048 45.100 0.011 0.000 0.651 102 G HN 0.365 nan 8.290 nan 0.000 0.523 103 N N 0.220 118.917 118.700 -0.006 0.000 2.116 103 N HA 0.360 5.098 4.740 -0.003 0.000 0.230 103 N C 1.427 176.939 175.510 0.004 0.000 1.326 103 N CA 1.141 54.188 53.050 -0.006 0.000 0.867 103 N CB 1.115 39.574 38.487 -0.047 0.000 1.174 103 N HN 1.393 nan 8.380 nan 0.000 0.506 104 G N 2.115 110.929 108.800 0.025 0.000 2.574 104 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.282 104 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.282 104 G C 0.745 175.504 174.900 -0.234 0.000 1.257 104 G CA 0.388 45.509 45.100 0.035 0.000 0.956 104 G HN 0.221 nan 8.290 nan 0.000 0.560 105 M N 1.474 120.644 119.600 -0.716 0.000 2.659 105 M HA 0.042 4.520 4.480 -0.003 0.000 0.243 105 M C 1.916 177.974 176.300 -0.405 0.000 1.111 105 M CA 0.317 55.025 55.300 -0.987 0.000 1.070 105 M CB -0.352 30.705 32.600 -2.572 0.000 1.525 105 M HN 0.460 nan 8.290 nan 0.000 0.517 106 N N 1.118 119.768 118.700 -0.083 0.000 2.519 106 N HA -0.069 4.669 4.740 -0.003 0.000 0.186 106 N C 1.621 177.175 175.510 0.073 0.000 1.062 106 N CA 0.936 54.108 53.050 0.203 0.000 0.910 106 N CB 0.001 38.592 38.487 0.173 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.191 122.939 122.820 -0.120 0.000 2.019 107 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 107 A C 0.660 178.010 177.584 -0.390 0.000 1.164 107 A CA 0.605 52.416 52.037 -0.376 0.000 0.644 107 A CB -0.205 18.315 19.000 -0.801 0.000 0.805 107 A HN 0.284 nan 8.150 nan 0.000 0.449 108 W N -0.382 120.897 121.300 -0.035 0.000 2.291 108 W HA 0.372 5.031 4.660 -0.002 0.000 0.312 108 W C 1.026 177.618 176.519 0.122 0.000 1.061 108 W CA -0.798 56.567 57.345 0.032 0.000 1.296 108 W CB 1.230 30.686 29.460 -0.007 0.000 1.223 108 W HN 0.016 nan 8.180 nan 0.000 0.421 109 V N 4.785 124.842 119.914 0.238 0.000 2.407 109 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 109 V C 2.021 178.211 176.094 0.161 0.000 1.055 109 V CA 2.930 65.333 62.300 0.171 0.000 1.049 109 V CB -0.306 31.578 31.823 0.102 0.000 0.662 109 V HN 0.622 nan 8.190 nan 0.000 0.455 110 A N -1.197 121.738 122.820 0.192 0.000 1.969 110 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 110 A C 1.930 179.590 177.584 0.125 0.000 1.169 110 A CA 1.777 53.892 52.037 0.131 0.000 0.635 110 A CB -0.994 18.112 19.000 0.177 0.000 0.810 110 A HN 0.871 nan 8.150 nan 0.000 0.445 111 W N 0.653 121.984 121.300 0.051 0.000 2.381 111 W HA -0.136 4.522 4.660 -0.003 0.000 0.301 111 W C 2.294 178.804 176.519 -0.016 0.000 1.205 111 W CA 1.754 59.091 57.345 -0.014 0.000 1.285 111 W CB -0.073 29.343 29.460 -0.073 0.000 1.133 111 W HN 0.216 nan 8.180 nan 0.000 0.521 112 R N 0.878 121.433 120.500 0.091 0.000 2.073 112 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 112 R C 1.586 177.743 176.300 -0.239 0.000 1.134 112 R CA 1.983 58.011 56.100 -0.121 0.000 0.952 112 R CB -1.204 29.177 30.300 0.135 0.000 0.850 112 R HN 0.248 nan 8.270 nan 0.000 0.433 113 N N 0.561 119.173 118.700 -0.148 0.000 2.270 113 N HA -0.074 4.664 4.740 -0.003 0.000 0.181 113 N C 1.195 176.548 175.510 -0.263 0.000 1.016 113 N CA 1.059 54.006 53.050 -0.172 0.000 0.870 113 N CB -0.004 38.410 38.487 -0.122 0.000 0.979 113 N HN 0.291 nan 8.380 nan 0.000 0.431 114 R N -1.389 118.907 120.500 -0.340 0.000 2.509 114 R HA 0.322 4.660 4.340 -0.003 0.000 0.297 114 R C 0.625 176.739 176.300 -0.310 0.000 0.951 114 R CA -0.028 55.809 56.100 -0.439 0.000 1.103 114 R CB 0.560 30.299 30.300 -0.936 0.000 1.283 114 R HN 0.172 nan 8.270 nan 0.000 0.534 115 c N -0.082 118.260 118.600 -0.430 0.000 2.878 115 c HA 0.189 4.757 4.570 -0.003 0.000 0.490 115 c C 0.950 174.683 174.090 -0.595 0.000 1.339 115 c CA -0.534 55.542 56.329 -0.421 0.000 2.353 115 c CB 0.173 42.372 42.510 -0.519 0.000 3.174 115 c HN 0.236 nan 8.230 nan 0.000 0.569 116 K N 1.441 121.206 120.400 -1.059 0.000 2.484 116 K HA 0.324 4.642 4.320 -0.003 0.000 0.280 116 K C 1.246 177.642 176.600 -0.340 0.000 1.013 116 K CA 1.311 57.077 56.287 -0.868 0.000 1.029 116 K CB -0.121 31.803 32.500 -0.960 0.000 0.902 116 K HN 0.633 nan 8.250 nan 0.000 0.481 117 G N 2.429 111.133 108.800 -0.160 0.000 2.184 117 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.264 117 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.264 117 G C 0.262 175.138 174.900 -0.041 0.000 0.975 117 G CA 0.870 45.928 45.100 -0.070 0.000 0.642 117 G HN 0.843 nan 8.290 nan 0.000 0.536 118 T N -2.258 112.272 114.554 -0.040 0.000 2.849 118 T HA 0.523 4.871 4.350 -0.003 0.000 0.276 118 T C 0.057 174.797 174.700 0.065 0.000 0.971 118 T CA 0.298 62.408 62.100 0.016 0.000 0.949 118 T CB 1.817 70.712 68.868 0.045 0.000 1.093 118 T HN 0.108 nan 8.240 nan 0.000 0.545 119 D N 1.016 121.460 120.400 0.073 0.000 2.551 119 D HA 0.134 4.772 4.640 -0.003 0.000 0.223 119 D C 1.564 177.947 176.300 0.139 0.000 1.144 119 D CA -0.522 53.523 54.000 0.076 0.000 1.025 119 D CB -0.471 40.348 40.800 0.031 0.000 1.085 119 D HN 0.500 nan 8.370 nan 0.000 0.506 120 V N 1.026 121.067 119.914 0.212 0.000 2.867 120 V HA -0.192 3.926 4.120 -0.003 0.000 0.260 120 V C 2.006 178.299 176.094 0.331 0.000 1.099 120 V CA 1.171 63.696 62.300 0.375 0.000 1.122 120 V CB -0.837 31.180 31.823 0.324 0.000 0.708 120 V HN 0.438 nan 8.190 nan 0.000 0.490 121 Q N 0.606 120.515 119.800 0.182 0.000 2.291 121 Q HA -0.103 4.235 4.340 -0.003 0.000 0.206 121 Q C 2.237 178.291 176.000 0.089 0.000 0.976 121 Q CA 1.476 57.360 55.803 0.135 0.000 0.875 121 Q CB -0.263 28.526 28.738 0.085 0.000 0.927 121 Q HN 0.782 nan 8.270 nan 0.000 0.450 122 A N -0.519 122.308 122.820 0.011 0.000 2.070 122 A HA -0.158 4.159 4.320 -0.003 0.000 0.220 122 A C 1.142 178.608 177.584 -0.197 0.000 1.159 122 A CA 0.691 52.645 52.037 -0.138 0.000 0.656 122 A CB -0.825 18.015 19.000 -0.267 0.000 0.800 122 A HN 0.596 nan 8.150 nan 0.000 0.453 123 W N -1.635 119.707 121.300 0.071 0.000 2.825 123 W HA 0.182 4.840 4.660 -0.003 0.000 0.243 123 W C 1.146 177.699 176.519 0.058 0.000 1.293 123 W CA -0.027 57.364 57.345 0.077 0.000 1.403 123 W CB 0.032 29.551 29.460 0.098 0.000 1.134 123 W HN 0.222 nan 8.180 nan 0.000 0.666 124 I N 0.248 120.937 120.570 0.198 0.000 4.082 124 I HA 0.080 4.248 4.170 -0.003 0.000 0.337 124 I C 1.305 177.463 176.117 0.069 0.000 1.352 124 I CA -0.451 60.928 61.300 0.132 0.000 1.097 124 I CB -0.504 37.573 38.000 0.128 0.000 1.048 124 I HN -0.182 nan 8.210 nan 0.000 0.393 125 R N 0.391 120.913 120.500 0.037 0.000 2.570 125 R HA 0.379 4.717 4.340 -0.003 0.000 0.277 125 R C 1.108 177.416 176.300 0.013 0.000 1.039 125 R CA 0.825 56.930 56.100 0.008 0.000 1.065 125 R CB -0.034 30.248 30.300 -0.030 0.000 0.964 125 R HN 0.218 nan 8.270 nan 0.000 0.428 126 G N 1.799 110.605 108.800 0.010 0.000 2.184 126 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.264 126 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.264 126 G C -0.016 174.894 174.900 0.015 0.000 0.975 126 G CA 0.206 45.312 45.100 0.011 0.000 0.642 126 G HN 0.750 nan 8.290 nan 0.000 0.536 127 C N 1.302 120.615 119.300 0.021 0.000 2.415 127 C HA 0.634 5.092 4.460 -0.003 0.000 0.369 127 C C 0.833 175.834 174.990 0.018 0.000 1.279 127 C CA -0.889 58.142 59.018 0.021 0.000 1.886 127 C CB 0.449 28.205 27.740 0.028 0.000 2.468 127 C HN 0.463 nan 8.230 nan 0.000 0.553 128 R N 3.278 123.787 120.500 0.014 0.000 2.593 128 R HA 0.507 4.845 4.340 -0.003 0.000 0.282 128 R C -0.287 176.020 176.300 0.012 0.000 1.300 128 R CA 0.174 56.281 56.100 0.012 0.000 1.221 128 R CB -0.490 29.816 30.300 0.009 0.000 1.157 128 R HN 0.646 nan 8.270 nan 0.000 0.555 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502