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 1nbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ AAVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 T N 0.967 115.558 114.554 0.061 0.000 2.985 2 T HA 0.392 4.742 4.350 -0.000 0.000 0.315 2 T C -1.281 173.482 174.700 0.105 0.000 1.001 2 T CA -0.365 61.783 62.100 0.080 0.000 1.016 2 T CB 0.689 69.590 68.868 0.056 0.000 0.993 2 T HN 0.504 nan 8.240 nan 0.000 0.454 3 H N 2.471 121.553 119.070 0.019 0.000 2.562 3 H HA 0.513 5.068 4.556 -0.000 0.000 0.314 3 H C -1.099 174.237 175.328 0.013 0.000 1.079 3 H CA -0.436 55.622 56.048 0.015 0.000 1.349 3 H CB 0.540 30.312 29.762 0.018 0.000 1.432 3 H HN 0.576 nan 8.280 nan 0.000 0.479 4 D N 3.785 124.419 120.400 0.391 0.000 2.548 4 D HA 0.068 4.708 4.640 -0.000 0.000 0.214 4 D C -0.098 176.298 176.300 0.160 0.000 1.345 4 D CA -0.563 53.601 54.000 0.272 0.000 0.945 4 D CB 1.147 42.014 40.800 0.112 0.000 1.499 4 D HN 0.598 nan 8.370 nan 0.000 0.579 5 N N 1.125 119.938 118.700 0.190 0.000 2.182 5 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 5 N C 0.693 176.239 175.510 0.060 0.000 1.036 5 N CA 0.673 53.779 53.050 0.094 0.000 0.850 5 N CB 0.586 39.146 38.487 0.122 0.000 1.010 5 N HN 0.176 nan 8.380 nan 0.000 0.432 6 K N -0.417 120.022 120.400 0.065 0.000 2.473 6 K HA 0.182 4.502 4.320 -0.000 0.000 0.183 6 K C -0.788 175.833 176.600 0.034 0.000 1.854 6 K CA -0.016 56.295 56.287 0.039 0.000 1.084 6 K CB 0.622 33.139 32.500 0.028 0.000 1.684 6 K HN 0.048 nan 8.250 nan 0.000 0.565 7 L N 0.638 121.887 121.223 0.042 0.000 2.313 7 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 7 L C -0.775 176.094 176.870 -0.001 0.000 1.013 7 L CA -1.099 53.751 54.840 0.016 0.000 0.816 7 L CB 1.275 43.338 42.059 0.006 0.000 1.236 7 L HN -0.042 nan 8.230 nan 0.000 0.419 8 Q N 2.383 122.177 119.800 -0.010 0.000 2.478 8 Q HA 0.178 4.518 4.340 -0.000 0.000 0.323 8 Q C -0.602 175.365 176.000 -0.055 0.000 1.087 8 Q CA 0.480 56.271 55.803 -0.019 0.000 1.056 8 Q CB 0.541 29.270 28.738 -0.014 0.000 1.018 8 Q HN 0.524 nan 8.270 nan 0.000 0.387 9 V N 1.976 121.853 119.914 -0.062 0.000 2.962 9 V HA 0.277 4.397 4.120 -0.000 0.000 0.313 9 V C -0.263 175.809 176.094 -0.037 0.000 1.099 9 V CA -1.102 61.128 62.300 -0.116 0.000 0.971 9 V CB 2.271 33.921 31.823 -0.289 0.000 1.028 9 V HN 0.860 nan 8.190 nan 0.000 0.430 10 E N 2.648 122.828 120.200 -0.033 0.000 2.349 10 E HA 0.692 5.042 4.350 -0.000 0.000 0.265 10 E C -0.429 176.198 176.600 0.044 0.000 1.064 10 E CA -0.296 56.114 56.400 0.018 0.000 0.886 10 E CB 1.524 31.228 29.700 0.008 0.000 1.036 10 E HN 0.960 nan 8.360 nan 0.000 0.413 11 A N 4.000 126.871 122.820 0.084 0.000 2.547 11 A HA 0.402 4.722 4.320 -0.000 0.000 0.279 11 A C 0.021 177.657 177.584 0.087 0.000 1.088 11 A CA -0.976 51.119 52.037 0.097 0.000 0.796 11 A CB -0.113 18.972 19.000 0.141 0.000 1.308 11 A HN 0.845 nan 8.150 nan 0.000 0.415 12 I N 0.156 120.723 120.570 -0.004 0.000 3.185 12 I HA -0.085 4.085 4.170 -0.000 0.000 0.300 12 I C 1.114 177.064 176.117 -0.277 0.000 1.245 12 I CA 0.139 61.380 61.300 -0.099 0.000 1.413 12 I CB 0.290 38.224 38.000 -0.110 0.000 1.324 12 I HN 0.748 nan 8.210 nan 0.000 0.588 13 K N 2.847 123.014 120.400 -0.388 0.000 1.965 13 K HA 0.005 4.325 4.320 -0.000 0.000 0.214 13 K C 0.862 177.185 176.600 -0.463 0.000 1.042 13 K CA 1.292 57.135 56.287 -0.740 0.000 0.950 13 K CB -0.098 32.130 32.500 -0.453 0.000 0.733 13 K HN 0.638 nan 8.250 nan 0.000 0.441 14 R N -0.107 120.238 120.500 -0.258 0.000 2.575 14 R HA 0.419 4.759 4.340 -0.000 0.000 0.293 14 R C -1.040 175.104 176.300 -0.260 0.000 0.983 14 R CA -0.171 55.853 56.100 -0.126 0.000 0.887 14 R CB 1.962 32.252 30.300 -0.017 0.000 1.184 14 R HN 0.435 nan 8.270 nan 0.000 0.445 15 G N 1.007 109.604 108.800 -0.338 0.000 2.345 15 G HA2 0.097 4.057 3.960 -0.000 0.000 0.285 15 G HA3 0.097 4.057 3.960 -0.000 0.000 0.285 15 G C -1.479 173.220 174.900 -0.336 0.000 1.297 15 G CA -0.704 44.014 45.100 -0.637 0.000 0.875 15 G HN 0.486 nan 8.290 nan 0.000 0.506 16 T N -0.325 114.072 114.554 -0.262 0.000 2.918 16 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 16 T C -0.638 174.038 174.700 -0.040 0.000 1.026 16 T CA -0.382 61.681 62.100 -0.061 0.000 1.031 16 T CB 1.868 70.724 68.868 -0.020 0.000 1.046 16 T HN 0.837 nan 8.240 nan 0.000 0.479 17 V N 3.655 123.572 119.914 0.004 0.000 2.380 17 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 17 V C -0.322 175.783 176.094 0.019 0.000 1.015 17 V CA -0.680 61.626 62.300 0.010 0.000 0.834 17 V CB 0.991 32.828 31.823 0.023 0.000 1.009 17 V HN 0.780 nan 8.190 nan 0.000 0.428 18 I N 3.939 124.516 120.570 0.011 0.000 2.269 18 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 18 I C 0.065 176.205 176.117 0.039 0.000 1.106 18 I CA 0.129 61.439 61.300 0.016 0.000 1.248 18 I CB 0.426 38.422 38.000 -0.007 0.000 1.444 18 I HN 0.537 nan 8.210 nan 0.000 0.497 19 D N 3.945 124.379 120.400 0.057 0.000 2.268 19 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 19 D C 0.321 176.715 176.300 0.156 0.000 1.008 19 D CA -0.103 53.949 54.000 0.085 0.000 0.939 19 D CB 0.672 41.509 40.800 0.062 0.000 1.170 19 D HN 0.423 nan 8.370 nan 0.000 0.468 20 H N 0.108 119.190 119.070 0.018 0.000 2.933 20 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 20 H C -0.838 174.504 175.328 0.024 0.000 1.280 20 H CA 0.158 56.217 56.048 0.019 0.000 1.155 20 H CB -1.790 27.980 29.762 0.014 0.000 1.379 20 H HN 0.351 nan 8.280 nan 0.000 0.419 21 I N 2.048 122.642 120.570 0.040 0.000 2.396 21 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 21 I C -1.627 174.472 176.117 -0.029 0.000 0.999 21 I CA -1.767 59.532 61.300 -0.001 0.000 1.310 21 I CB 1.284 39.304 38.000 0.035 0.000 1.404 21 I HN 0.056 nan 8.210 nan 0.000 0.496 22 P HA 0.078 nan 4.420 nan 0.000 0.272 22 P C -0.518 176.788 177.300 0.011 0.000 1.223 22 P CA -0.360 62.717 63.100 -0.039 0.000 0.784 22 P CB 0.611 32.290 31.700 -0.034 0.000 0.923 23 A N 2.586 125.414 122.820 0.014 0.000 2.555 23 A HA -0.053 4.267 4.320 -0.000 0.000 0.233 23 A C 1.185 178.792 177.584 0.039 0.000 1.060 23 A CA 0.445 52.498 52.037 0.028 0.000 0.759 23 A CB -0.572 18.440 19.000 0.021 0.000 0.995 23 A HN 0.679 nan 8.150 nan 0.000 0.506 24 Q N -0.782 119.045 119.800 0.046 0.000 2.177 24 Q HA -0.231 4.109 4.340 -0.000 0.000 0.174 24 Q C 1.064 177.120 176.000 0.094 0.000 0.609 24 Q CA 1.965 57.804 55.803 0.059 0.000 1.453 24 Q CB -1.572 27.191 28.738 0.042 0.000 1.591 24 Q HN 0.816 nan 8.270 nan 0.000 0.818 25 I N -0.560 120.065 120.570 0.092 0.000 2.876 25 I HA -0.030 4.140 4.170 -0.000 0.000 0.264 25 I C 2.373 178.556 176.117 0.111 0.000 1.204 25 I CA 1.353 62.722 61.300 0.115 0.000 1.485 25 I CB -1.229 36.842 38.000 0.118 0.000 1.103 25 I HN 0.269 nan 8.210 nan 0.000 0.446 26 G N 1.474 110.338 108.800 0.106 0.000 2.628 26 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 26 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 26 G C 1.662 176.649 174.900 0.145 0.000 1.240 26 G CA 0.903 46.068 45.100 0.108 0.000 0.792 26 G HN 0.322 nan 8.290 nan 0.000 0.593 27 F N 1.869 121.828 119.950 0.014 0.000 2.154 27 F HA -0.090 4.436 4.527 -0.000 0.000 0.301 27 F C 2.766 178.565 175.800 -0.001 0.000 1.087 27 F CA 2.139 60.143 58.000 0.008 0.000 1.274 27 F CB -0.064 38.940 39.000 0.006 0.000 1.009 27 F HN 0.073 nan 8.300 nan 0.000 0.485 28 K N 0.319 120.815 120.400 0.160 0.000 2.020 28 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 28 K C 2.062 178.587 176.600 -0.125 0.000 1.050 28 K CA 2.126 58.413 56.287 0.001 0.000 0.929 28 K CB -0.664 31.863 32.500 0.046 0.000 0.714 28 K HN 0.353 nan 8.250 nan 0.000 0.443 29 L N 1.101 122.298 121.223 -0.044 0.000 2.013 29 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 29 L C 2.490 179.376 176.870 0.026 0.000 1.073 29 L CA 1.260 56.135 54.840 0.057 0.000 0.753 29 L CB -0.670 41.409 42.059 0.034 0.000 0.890 29 L HN 0.211 nan 8.230 nan 0.000 0.432 30 L N -0.788 120.374 121.223 -0.101 0.000 2.079 30 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 30 L C 2.698 179.407 176.870 -0.268 0.000 1.081 30 L CA 1.336 56.072 54.840 -0.173 0.000 0.752 30 L CB -0.488 41.420 42.059 -0.251 0.000 0.896 30 L HN 0.301 nan 8.230 nan 0.000 0.433 31 S N 0.056 115.502 115.700 -0.423 0.000 2.325 31 S HA -0.111 4.359 4.470 -0.000 0.000 0.213 31 S C 1.918 176.352 174.600 -0.276 0.000 1.031 31 S CA 0.822 58.788 58.200 -0.391 0.000 0.984 31 S CB -0.499 62.453 63.200 -0.413 0.000 0.939 31 S HN 0.209 nan 8.310 nan 0.000 0.438 32 L N 0.235 121.263 121.223 -0.325 0.000 1.997 32 L HA -0.217 4.123 4.340 -0.000 0.000 0.227 32 L C 2.069 178.561 176.870 -0.630 0.000 1.087 32 L CA 1.781 56.301 54.840 -0.533 0.000 0.797 32 L CB -0.647 40.914 42.059 -0.830 0.000 0.902 32 L HN 0.278 nan 8.230 nan 0.000 0.441 33 F N -0.729 119.121 119.950 -0.167 0.000 2.797 33 F HA 0.069 4.596 4.527 -0.000 0.000 0.302 33 F C 0.965 176.705 175.800 -0.099 0.000 1.130 33 F CA -0.060 57.871 58.000 -0.114 0.000 1.387 33 F CB -0.397 38.538 39.000 -0.109 0.000 1.107 33 F HN -0.037 nan 8.300 nan 0.000 0.577 34 K N 0.486 120.856 120.400 -0.050 0.000 3.148 34 K HA -0.228 4.092 4.320 -0.000 0.000 0.267 34 K C 0.790 177.380 176.600 -0.016 0.000 0.996 34 K CA -0.010 56.245 56.287 -0.054 0.000 0.737 34 K CB -1.776 30.693 32.500 -0.050 0.000 1.308 34 K HN 0.418 nan 8.250 nan 0.000 0.470 35 L N -0.270 120.948 121.223 -0.008 0.000 2.217 35 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 35 L C 2.642 179.495 176.870 -0.028 0.000 1.107 35 L CA 1.878 56.713 54.840 -0.007 0.000 0.783 35 L CB -0.492 41.563 42.059 -0.007 0.000 0.919 35 L HN 0.553 nan 8.230 nan 0.000 0.442 36 T N -3.789 110.738 114.554 -0.045 0.000 3.113 36 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 36 T C 1.257 175.939 174.700 -0.030 0.000 1.143 36 T CA 0.435 62.512 62.100 -0.038 0.000 1.090 36 T CB -0.250 68.590 68.868 -0.046 0.000 0.922 36 T HN 0.306 nan 8.240 nan 0.000 0.521 37 E N 2.144 122.326 120.200 -0.029 0.000 2.405 37 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 37 E C 0.493 177.082 176.600 -0.018 0.000 1.149 37 E CA 0.115 56.502 56.400 -0.022 0.000 0.933 37 E CB -0.095 29.592 29.700 -0.021 0.000 1.028 37 E HN 0.794 nan 8.360 nan 0.000 0.487 38 T N -2.548 111.993 114.554 -0.020 0.000 2.905 38 T HA 0.141 4.491 4.350 -0.000 0.000 0.283 38 T C 0.581 175.269 174.700 -0.021 0.000 1.031 38 T CA -0.825 61.262 62.100 -0.021 0.000 1.002 38 T CB 1.369 70.221 68.868 -0.027 0.000 1.200 38 T HN -0.087 nan 8.240 nan 0.000 0.560 39 D N -1.124 119.264 120.400 -0.021 0.000 2.328 39 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 39 D C 0.232 176.517 176.300 -0.025 0.000 1.072 39 D CA -0.137 53.852 54.000 -0.019 0.000 0.850 39 D CB -0.031 40.760 40.800 -0.016 0.000 0.922 39 D HN 0.263 nan 8.370 nan 0.000 0.516 40 Q N 0.941 120.720 119.800 -0.034 0.000 2.354 40 Q HA 0.122 4.462 4.340 -0.000 0.000 0.244 40 Q C 0.285 176.261 176.000 -0.040 0.000 0.969 40 Q CA -0.293 55.483 55.803 -0.045 0.000 0.885 40 Q CB 1.339 30.039 28.738 -0.064 0.000 1.241 40 Q HN 0.285 nan 8.270 nan 0.000 0.461 41 R N 2.842 123.315 120.500 -0.044 0.000 2.351 41 R HA 0.207 4.547 4.340 -0.000 0.000 0.321 41 R C -0.606 175.671 176.300 -0.038 0.000 1.182 41 R CA 0.016 56.095 56.100 -0.035 0.000 1.011 41 R CB -0.671 29.608 30.300 -0.034 0.000 1.048 41 R HN 0.481 nan 8.270 nan 0.000 0.490 42 I N 3.640 124.193 120.570 -0.028 0.000 2.353 42 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 42 I C -0.069 176.042 176.117 -0.011 0.000 0.992 42 I CA -0.576 60.710 61.300 -0.025 0.000 1.268 42 I CB 2.057 40.045 38.000 -0.020 0.000 1.387 42 I HN 0.484 nan 8.210 nan 0.000 0.478 43 T N 6.824 121.373 114.554 -0.007 0.000 2.809 43 T HA 0.617 4.966 4.350 -0.000 0.000 0.284 43 T C -0.381 174.329 174.700 0.016 0.000 0.992 43 T CA -0.373 61.729 62.100 0.004 0.000 0.957 43 T CB 1.248 70.116 68.868 0.000 0.000 0.942 43 T HN 0.149 nan 8.240 nan 0.000 0.439 44 I N 2.185 122.772 120.570 0.028 0.000 2.441 44 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 44 I C 0.679 176.825 176.117 0.049 0.000 0.994 44 I CA -0.471 60.856 61.300 0.044 0.000 1.144 44 I CB 1.860 39.898 38.000 0.063 0.000 1.314 44 I HN 0.769 nan 8.210 nan 0.000 0.445 45 G N 6.697 115.533 108.800 0.060 0.000 2.660 45 G HA2 0.671 4.631 3.960 -0.000 0.000 0.305 45 G HA3 0.671 4.631 3.960 -0.000 0.000 0.305 45 G C -0.827 174.114 174.900 0.070 0.000 1.329 45 G CA -0.415 44.727 45.100 0.070 0.000 1.000 45 G HN 0.415 nan 8.290 nan 0.000 0.514 46 L N 1.913 123.172 121.223 0.060 0.000 2.322 46 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 46 L C 0.137 177.034 176.870 0.045 0.000 1.036 46 L CA -1.112 53.760 54.840 0.053 0.000 0.807 46 L CB 1.385 43.469 42.059 0.043 0.000 1.226 46 L HN 0.465 nan 8.230 nan 0.000 0.433 47 N N 1.893 120.618 118.700 0.041 0.000 2.738 47 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 47 N C -0.902 174.632 175.510 0.039 0.000 1.047 47 N CA 0.713 53.783 53.050 0.034 0.000 0.707 47 N CB -1.041 37.459 38.487 0.022 0.000 0.937 47 N HN 0.449 nan 8.380 nan 0.000 0.545 48 L N -0.081 121.171 121.223 0.048 0.000 2.375 48 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 48 L C -1.597 175.292 176.870 0.030 0.000 1.107 48 L CA -1.736 53.132 54.840 0.047 0.000 0.806 48 L CB 0.538 42.633 42.059 0.060 0.000 1.146 48 L HN -0.193 nan 8.230 nan 0.000 0.447 49 P HA 0.009 nan 4.420 nan 0.000 0.264 49 P C 0.387 177.686 177.300 -0.002 0.000 1.537 49 P CA 0.337 63.438 63.100 0.002 0.000 1.189 49 P CB 0.546 32.237 31.700 -0.014 0.000 1.687 50 S N 2.807 118.524 115.700 0.028 0.000 2.603 50 S HA 0.080 4.550 4.470 -0.000 0.000 0.220 50 S C 1.998 176.617 174.600 0.032 0.000 0.967 50 S CA 0.878 59.106 58.200 0.047 0.000 0.920 50 S CB -0.982 62.293 63.200 0.126 0.000 0.773 50 S HN 0.559 nan 8.310 nan 0.000 0.529 51 G N 2.840 111.651 108.800 0.019 0.000 3.847 51 G HA2 -0.502 3.458 3.960 -0.000 0.000 0.360 51 G HA3 -0.502 3.458 3.960 -0.000 0.000 0.360 51 G C 1.091 176.003 174.900 0.021 0.000 1.945 51 G CA 1.314 46.421 45.100 0.012 0.000 2.104 51 G HN 0.689 nan 8.290 nan 0.000 0.891 52 E N -0.087 120.125 120.200 0.020 0.000 2.110 52 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 52 E C 2.063 178.696 176.600 0.054 0.000 0.988 52 E CA 1.793 58.209 56.400 0.027 0.000 0.804 52 E CB -0.207 29.502 29.700 0.014 0.000 0.745 52 E HN 0.616 nan 8.360 nan 0.000 0.458 53 M N 0.692 120.345 119.600 0.088 0.000 2.771 53 M HA 0.331 4.810 4.480 -0.000 0.000 0.341 53 M C 0.700 177.047 176.300 0.079 0.000 1.226 53 M CA -0.133 55.238 55.300 0.118 0.000 0.955 53 M CB -0.029 32.739 32.600 0.280 0.000 1.318 53 M HN 0.265 nan 8.290 nan 0.000 0.514 54 G N 2.047 110.877 108.800 0.051 0.000 2.952 54 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.346 54 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.346 54 G C 0.213 175.136 174.900 0.037 0.000 1.191 54 G CA 0.609 45.730 45.100 0.035 0.000 0.961 54 G HN 0.522 nan 8.290 nan 0.000 0.588 55 R N 0.956 121.477 120.500 0.036 0.000 2.534 55 R HA 0.612 4.952 4.340 -0.000 0.000 0.301 55 R C 0.054 176.379 176.300 0.043 0.000 0.961 55 R CA -0.365 55.757 56.100 0.037 0.000 0.871 55 R CB 1.977 32.293 30.300 0.026 0.000 1.170 55 R HN 0.844 nan 8.270 nan 0.000 0.446 56 K N 0.384 120.819 120.400 0.059 0.000 2.378 56 K HA 0.557 4.877 4.320 -0.000 0.000 0.244 56 K C -1.078 175.561 176.600 0.064 0.000 1.039 56 K CA -1.073 55.253 56.287 0.066 0.000 0.863 56 K CB 1.571 34.153 32.500 0.136 0.000 1.326 56 K HN 0.128 nan 8.250 nan 0.000 0.460 57 D N 0.075 120.513 120.400 0.064 0.000 2.392 57 D HA 0.597 5.237 4.640 -0.000 0.000 0.246 57 D C -1.131 175.213 176.300 0.074 0.000 1.013 57 D CA -0.492 53.548 54.000 0.067 0.000 0.993 57 D CB 1.619 42.459 40.800 0.067 0.000 1.219 57 D HN 0.482 nan 8.370 nan 0.000 0.538 58 L N 0.823 122.088 121.223 0.070 0.000 2.611 58 L HA 0.459 4.799 4.340 -0.000 0.000 0.260 58 L C -1.701 175.201 176.870 0.053 0.000 0.924 58 L CA -0.400 54.480 54.840 0.066 0.000 0.901 58 L CB 1.339 43.444 42.059 0.076 0.000 1.369 58 L HN 0.342 nan 8.230 nan 0.000 0.415 59 I N 3.493 124.086 120.570 0.038 0.000 2.689 59 I HA 0.505 4.675 4.170 -0.000 0.000 0.299 59 I C -0.874 175.248 176.117 0.008 0.000 1.059 59 I CA -0.764 60.548 61.300 0.021 0.000 1.055 59 I CB 2.263 40.268 38.000 0.009 0.000 1.243 59 I HN 0.441 nan 8.210 nan 0.000 0.425 60 K N 6.243 126.641 120.400 -0.004 0.000 2.613 60 K HA 0.574 4.894 4.320 -0.000 0.000 0.248 60 K C -1.298 175.274 176.600 -0.046 0.000 0.959 60 K CA -0.380 55.894 56.287 -0.022 0.000 0.855 60 K CB 2.203 34.696 32.500 -0.011 0.000 1.143 60 K HN 0.494 nan 8.250 nan 0.000 0.437 61 I N 2.554 123.079 120.570 -0.074 0.000 2.388 61 I HA 0.145 4.315 4.170 -0.000 0.000 0.281 61 I C 0.368 176.390 176.117 -0.158 0.000 1.046 61 I CA -0.612 60.629 61.300 -0.099 0.000 1.187 61 I CB 0.928 38.870 38.000 -0.096 0.000 1.351 61 I HN 0.553 nan 8.210 nan 0.000 0.472 62 E N 6.931 127.047 120.200 -0.141 0.000 2.376 62 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 62 E C 0.017 176.490 176.600 -0.212 0.000 1.009 62 E CA 0.217 56.511 56.400 -0.177 0.000 0.902 62 E CB 0.332 29.958 29.700 -0.124 0.000 0.972 62 E HN 0.737 nan 8.360 nan 0.000 0.439 63 N N 2.417 120.936 118.700 -0.301 0.000 2.747 63 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 63 N C -1.372 173.933 175.510 -0.341 0.000 1.107 63 N CA 0.812 53.682 53.050 -0.300 0.000 0.707 63 N CB -0.844 37.551 38.487 -0.152 0.000 1.054 63 N HN 0.430 nan 8.380 nan 0.000 0.555 64 T N 0.221 114.471 114.554 -0.506 0.000 3.170 64 T HA 0.460 4.810 4.350 -0.000 0.000 0.315 64 T C -0.718 173.709 174.700 -0.455 0.000 0.967 64 T CA -0.523 61.361 62.100 -0.359 0.000 1.024 64 T CB 0.702 69.462 68.868 -0.180 0.000 1.018 64 T HN 0.067 nan 8.240 nan 0.000 0.449 65 F N 1.828 121.764 119.950 -0.023 0.000 2.432 65 F HA 0.633 5.160 4.527 -0.000 0.000 0.329 65 F C 0.226 176.012 175.800 -0.023 0.000 1.076 65 F CA -1.502 56.484 58.000 -0.024 0.000 1.018 65 F CB 1.078 40.065 39.000 -0.021 0.000 1.201 65 F HN 0.271 nan 8.300 nan 0.000 0.489 66 L N 2.251 123.573 121.223 0.164 0.000 2.296 66 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 66 L C 0.068 176.974 176.870 0.059 0.000 1.023 66 L CA -0.885 53.997 54.840 0.071 0.000 0.812 66 L CB 1.592 43.661 42.059 0.018 0.000 1.223 66 L HN 0.726 nan 8.230 nan 0.000 0.421 67 S N 1.077 116.801 115.700 0.040 0.000 2.560 67 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 67 S C 1.212 175.818 174.600 0.010 0.000 1.327 67 S CA -0.645 57.570 58.200 0.024 0.000 1.055 67 S CB 0.990 64.202 63.200 0.021 0.000 0.868 67 S HN 0.714 nan 8.310 nan 0.000 0.506 68 E N 2.016 122.219 120.200 0.005 0.000 2.233 68 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 68 E C 0.717 177.315 176.600 -0.003 0.000 1.004 68 E CA 1.672 58.071 56.400 -0.001 0.000 0.819 68 E CB -0.761 28.937 29.700 -0.003 0.000 0.738 68 E HN 0.770 nan 8.360 nan 0.000 0.478 69 D N 1.280 121.681 120.400 0.003 0.000 2.117 69 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 69 D C 2.118 178.419 176.300 0.001 0.000 0.982 69 D CA 1.199 55.203 54.000 0.008 0.000 0.828 69 D CB -0.176 40.634 40.800 0.017 0.000 0.967 69 D HN 0.424 nan 8.370 nan 0.000 0.464 70 Q N 0.271 120.067 119.800 -0.007 0.000 2.226 70 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 70 Q C 2.324 178.266 176.000 -0.096 0.000 0.975 70 Q CA 0.600 56.380 55.803 -0.039 0.000 0.866 70 Q CB 0.182 28.903 28.738 -0.028 0.000 0.915 70 Q HN 0.157 nan 8.270 nan 0.000 0.440 71 V N 1.180 121.057 119.914 -0.061 0.000 2.548 71 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 71 V C 1.252 177.307 176.094 -0.064 0.000 1.055 71 V CA 1.737 63.996 62.300 -0.068 0.000 1.065 71 V CB -0.312 31.493 31.823 -0.030 0.000 0.681 71 V HN 0.255 nan 8.190 nan 0.000 0.462 72 D N -0.577 119.802 120.400 -0.036 0.000 2.224 72 D HA -0.102 4.537 4.640 -0.000 0.000 0.205 72 D C 2.295 178.595 176.300 -0.001 0.000 0.965 72 D CA 0.577 54.569 54.000 -0.013 0.000 0.852 72 D CB -0.140 40.661 40.800 0.003 0.000 0.947 72 D HN 0.320 nan 8.370 nan 0.000 0.494 73 Q N -0.142 119.644 119.800 -0.024 0.000 2.364 73 Q HA -0.034 4.305 4.340 -0.000 0.000 0.209 73 Q C 2.120 178.134 176.000 0.023 0.000 0.977 73 Q CA 0.426 56.250 55.803 0.035 0.000 0.885 73 Q CB 0.070 28.822 28.738 0.023 0.000 0.941 73 Q HN 0.430 nan 8.270 nan 0.000 0.464 74 L N -0.509 120.660 121.223 -0.090 0.000 2.240 74 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 74 L C 2.411 179.359 176.870 0.129 0.000 1.106 74 L CA 0.509 55.341 54.840 -0.014 0.000 0.793 74 L CB -0.769 41.228 42.059 -0.104 0.000 0.927 74 L HN 0.042 nan 8.230 nan 0.000 0.446 75 A N 1.464 124.320 122.820 0.060 0.000 1.883 75 A HA -0.314 4.005 4.320 -0.000 0.000 0.222 75 A C 2.225 179.808 177.584 -0.002 0.000 1.339 75 A CA 2.441 54.492 52.037 0.024 0.000 0.692 75 A CB -1.205 17.793 19.000 -0.003 0.000 0.845 75 A HN 0.383 nan 8.150 nan 0.000 0.467 76 L N -2.412 118.771 121.223 -0.067 0.000 2.137 76 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 76 L C 2.580 179.272 176.870 -0.296 0.000 1.085 76 L CA 1.982 56.668 54.840 -0.256 0.000 0.760 76 L CB -0.582 41.183 42.059 -0.489 0.000 0.893 76 L HN 0.642 nan 8.230 nan 0.000 0.434 77 Y N -1.079 119.259 120.300 0.064 0.000 2.343 77 Y HA 0.324 4.874 4.550 -0.000 0.000 0.294 77 Y C 1.231 177.151 175.900 0.033 0.000 1.122 77 Y CA 0.298 58.438 58.100 0.066 0.000 1.173 77 Y CB 0.066 38.593 38.460 0.112 0.000 1.077 77 Y HN -0.001 nan 8.280 nan 0.000 0.542 78 A N 0.864 123.791 122.820 0.178 0.000 3.007 78 A HA 0.361 4.681 4.320 -0.000 0.000 0.314 78 A C -2.248 175.357 177.584 0.036 0.000 1.153 78 A CA -1.010 51.073 52.037 0.076 0.000 0.780 78 A CB 0.345 19.384 19.000 0.066 0.000 1.258 78 A HN 0.028 nan 8.150 nan 0.000 0.460 79 P HA -0.104 nan 4.420 nan 0.000 0.221 79 P C 0.666 177.969 177.300 0.004 0.000 1.155 79 P CA 0.951 64.053 63.100 0.004 0.000 0.812 79 P CB 0.429 32.124 31.700 -0.008 0.000 0.801 80 Q N -0.032 119.763 119.800 -0.008 0.000 2.472 80 Q HA 0.162 4.502 4.340 -0.000 0.000 0.208 80 Q C 1.078 177.099 176.000 0.036 0.000 0.958 80 Q CA 0.002 55.807 55.803 0.004 0.000 0.932 80 Q CB -0.679 28.035 28.738 -0.040 0.000 1.007 80 Q HN 0.191 nan 8.270 nan 0.000 0.508 81 A N 0.962 123.791 122.820 0.015 0.000 2.531 81 A HA 0.407 4.727 4.320 -0.000 0.000 0.236 81 A C -0.037 177.586 177.584 0.066 0.000 1.062 81 A CA 0.524 52.589 52.037 0.047 0.000 0.760 81 A CB 0.193 19.206 19.000 0.021 0.000 0.995 81 A HN 0.223 nan 8.150 nan 0.000 0.501 82 A N 2.166 125.040 122.820 0.089 0.000 2.331 82 A HA 0.607 4.927 4.320 -0.000 0.000 0.320 82 A C -0.569 177.041 177.584 0.044 0.000 1.138 82 A CA -0.475 51.599 52.037 0.062 0.000 0.790 82 A CB 1.101 20.139 19.000 0.064 0.000 1.206 82 A HN 1.077 nan 8.150 nan 0.000 0.470 83 V N 3.925 123.856 119.914 0.029 0.000 2.347 83 V HA 0.305 4.424 4.120 -0.000 0.000 0.280 83 V C -0.409 175.706 176.094 0.035 0.000 1.021 83 V CA -0.834 61.481 62.300 0.025 0.000 0.847 83 V CB 1.126 32.956 31.823 0.012 0.000 0.990 83 V HN 0.839 nan 8.190 nan 0.000 0.444 84 N N 4.062 122.788 118.700 0.043 0.000 2.408 84 N HA 0.414 5.154 4.740 -0.000 0.000 0.280 84 N C -0.361 175.202 175.510 0.088 0.000 1.002 84 N CA -0.531 52.551 53.050 0.053 0.000 0.907 84 N CB 2.214 40.727 38.487 0.044 0.000 1.161 84 N HN 0.512 nan 8.380 nan 0.000 0.488 85 R N 2.152 122.717 120.500 0.108 0.000 2.202 85 R HA 0.372 4.712 4.340 -0.000 0.000 0.334 85 R C -0.539 175.877 176.300 0.193 0.000 1.036 85 R CA -0.531 55.694 56.100 0.208 0.000 0.878 85 R CB 0.496 30.849 30.300 0.089 0.000 1.067 85 R HN 0.426 nan 8.270 nan 0.000 0.457 86 I N 2.624 123.355 120.570 0.268 0.000 2.404 86 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 86 I C -0.179 176.057 176.117 0.199 0.000 0.992 86 I CA -0.102 61.294 61.300 0.160 0.000 1.149 86 I CB 1.660 39.697 38.000 0.062 0.000 1.315 86 I HN 0.395 nan 8.210 nan 0.000 0.446 87 D N 4.440 124.909 120.400 0.114 0.000 2.857 87 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 87 D C -0.326 176.004 176.300 0.051 0.000 1.192 87 D CA -0.442 53.614 54.000 0.093 0.000 0.857 87 D CB 1.541 42.389 40.800 0.080 0.000 1.645 87 D HN 0.468 nan 8.370 nan 0.000 0.482 88 N N 2.678 121.392 118.700 0.022 0.000 2.725 88 N HA -0.291 4.449 4.740 -0.000 0.000 0.251 88 N C -0.710 174.913 175.510 0.188 0.000 1.031 88 N CA 0.940 54.042 53.050 0.086 0.000 0.720 88 N CB -1.617 36.927 38.487 0.095 0.000 0.930 88 N HN 0.556 nan 8.380 nan 0.000 0.543 89 Y N -2.962 117.360 120.300 0.037 0.000 3.978 89 Y HA -0.323 4.227 4.550 -0.000 0.000 0.219 89 Y C 0.345 176.263 175.900 0.030 0.000 1.153 89 Y CA 1.510 59.628 58.100 0.030 0.000 1.718 89 Y CB -1.182 37.291 38.460 0.021 0.000 1.541 89 Y HN 0.344 nan 8.280 nan 0.000 0.640 90 E N -1.045 119.233 120.200 0.130 0.000 2.366 90 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 90 E C -0.795 175.846 176.600 0.068 0.000 0.923 90 E CA -0.956 55.501 56.400 0.094 0.000 0.761 90 E CB 2.346 32.095 29.700 0.082 0.000 1.231 90 E HN -0.140 nan 8.360 nan 0.000 0.443 91 V N 3.280 123.227 119.914 0.056 0.000 2.390 91 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 91 V C 1.278 177.392 176.094 0.033 0.000 1.043 91 V CA 0.263 62.591 62.300 0.047 0.000 1.047 91 V CB 0.275 32.121 31.823 0.038 0.000 1.066 91 V HN 0.518 nan 8.190 nan 0.000 0.481 92 V N 3.953 123.885 119.914 0.030 0.000 2.878 92 V HA 0.273 4.393 4.120 -0.000 0.000 0.250 92 V C 1.207 177.296 176.094 -0.009 0.000 1.075 92 V CA 1.199 63.501 62.300 0.004 0.000 1.096 92 V CB -0.137 31.676 31.823 -0.016 0.000 0.724 92 V HN 0.845 nan 8.190 nan 0.000 0.467 93 G N -0.016 108.786 108.800 0.003 0.000 2.701 93 G HA2 0.589 4.549 3.960 -0.000 0.000 0.300 93 G HA3 0.589 4.549 3.960 -0.000 0.000 0.300 93 G C -1.121 173.788 174.900 0.015 0.000 1.410 93 G CA -0.515 44.583 45.100 -0.003 0.000 1.014 93 G HN 0.066 nan 8.290 nan 0.000 0.509 94 K N 1.979 122.385 120.400 0.010 0.000 2.592 94 K HA 0.495 4.815 4.320 -0.000 0.000 0.212 94 K C -0.175 176.432 176.600 0.012 0.000 1.013 94 K CA -0.379 55.917 56.287 0.015 0.000 1.034 94 K CB 0.661 33.169 32.500 0.013 0.000 1.292 94 K HN 0.426 nan 8.250 nan 0.000 0.521 95 S N 1.955 117.663 115.700 0.014 0.000 2.669 95 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 95 S C -0.538 174.070 174.600 0.013 0.000 1.225 95 S CA -0.797 57.409 58.200 0.010 0.000 0.991 95 S CB 0.886 64.090 63.200 0.007 0.000 0.987 95 S HN 0.465 nan 8.310 nan 0.000 0.552 96 R N 0.961 121.466 120.500 0.009 0.000 2.574 96 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 96 R C -3.080 173.223 176.300 0.005 0.000 1.004 96 R CA -2.186 53.921 56.100 0.012 0.000 0.895 96 R CB 1.113 31.423 30.300 0.015 0.000 1.191 96 R HN 0.389 nan 8.270 nan 0.000 0.444 97 P HA -0.016 nan 4.420 nan 0.000 0.263 97 P C -0.598 176.700 177.300 -0.003 0.000 1.175 97 P CA 0.602 63.700 63.100 -0.004 0.000 0.761 97 P CB 0.619 32.318 31.700 -0.002 0.000 0.794 98 S N 2.333 118.030 115.700 -0.005 0.000 2.541 98 S HA 0.380 4.850 4.470 -0.000 0.000 0.280 98 S C -0.657 173.940 174.600 -0.006 0.000 1.112 98 S CA -0.801 57.396 58.200 -0.005 0.000 0.925 98 S CB 0.493 63.691 63.200 -0.004 0.000 1.067 98 S HN 0.273 nan 8.310 nan 0.000 0.479 99 L N 5.989 127.204 121.223 -0.013 0.000 2.700 99 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 99 L C -1.369 175.499 176.870 -0.003 0.000 1.176 99 L CA -0.749 54.081 54.840 -0.016 0.000 0.961 99 L CB -0.040 42.002 42.059 -0.029 0.000 1.249 99 L HN 0.581 nan 8.230 nan 0.000 0.487 100 P HA 0.067 nan 4.420 nan 0.000 0.286 100 P C -0.041 177.271 177.300 0.020 0.000 1.293 100 P CA -0.241 62.872 63.100 0.021 0.000 0.770 100 P CB 1.020 32.744 31.700 0.041 0.000 1.206 101 E N -1.633 118.583 120.200 0.027 0.000 2.413 101 E HA 0.130 4.480 4.350 -0.000 0.000 0.203 101 E C 0.839 177.465 176.600 0.042 0.000 0.957 101 E CA 0.059 56.474 56.400 0.026 0.000 0.950 101 E CB 0.651 30.361 29.700 0.018 0.000 0.957 101 E HN 0.247 nan 8.360 nan 0.000 0.497 102 R N 0.821 121.354 120.500 0.054 0.000 2.564 102 R HA 0.457 4.797 4.340 -0.000 0.000 0.284 102 R C -1.655 174.705 176.300 0.101 0.000 1.031 102 R CA -0.424 55.720 56.100 0.074 0.000 0.904 102 R CB 1.189 31.519 30.300 0.049 0.000 1.199 102 R HN -0.072 nan 8.270 nan 0.000 0.443 103 I N 3.606 124.261 120.570 0.142 0.000 2.437 103 I HA 0.247 4.417 4.170 -0.000 0.000 0.279 103 I C -0.825 175.401 176.117 0.182 0.000 1.028 103 I CA -0.688 60.710 61.300 0.164 0.000 1.142 103 I CB 1.763 39.859 38.000 0.159 0.000 1.266 103 I HN 0.533 nan 8.210 nan 0.000 0.461 104 D N 5.367 125.859 120.400 0.153 0.000 2.329 104 D HA 0.077 4.716 4.640 -0.000 0.000 0.246 104 D C 0.708 177.074 176.300 0.109 0.000 1.111 104 D CA -0.009 54.070 54.000 0.132 0.000 0.941 104 D CB 0.495 41.354 40.800 0.098 0.000 1.169 104 D HN 0.600 nan 8.370 nan 0.000 0.441 105 N N 0.812 119.571 118.700 0.098 0.000 2.726 105 N HA -0.248 4.492 4.740 -0.000 0.000 0.263 105 N C 0.323 175.826 175.510 -0.011 0.000 0.947 105 N CA 0.844 53.928 53.050 0.056 0.000 0.838 105 N CB -0.954 37.554 38.487 0.035 0.000 0.923 105 N HN 0.278 nan 8.380 nan 0.000 0.559 106 V N -4.977 114.932 119.914 -0.008 0.000 3.368 106 V HA 0.349 4.469 4.120 -0.000 0.000 0.255 106 V C 1.003 177.069 176.094 -0.046 0.000 1.466 106 V CA -0.246 61.986 62.300 -0.115 0.000 1.095 106 V CB 0.174 31.858 31.823 -0.232 0.000 0.899 106 V HN 0.134 nan 8.190 nan 0.000 0.440 107 L N 1.154 122.380 121.223 0.004 0.000 2.387 107 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 107 L C -0.617 176.259 176.870 0.010 0.000 1.059 107 L CA -0.887 53.917 54.840 -0.060 0.000 0.801 107 L CB 2.015 43.902 42.059 -0.287 0.000 1.223 107 L HN -0.015 nan 8.230 nan 0.000 0.456 108 V N 0.530 120.432 119.914 -0.020 0.000 2.448 108 V HA 0.147 4.267 4.120 -0.000 0.000 0.295 108 V C -0.174 175.991 176.094 0.119 0.000 1.025 108 V CA -0.812 61.534 62.300 0.076 0.000 0.859 108 V CB 1.698 33.567 31.823 0.076 0.000 0.988 108 V HN 0.871 nan 8.190 nan 0.000 0.431 109 C N 9.290 128.743 119.300 0.254 0.000 2.662 109 C HA 0.169 4.629 4.460 -0.000 0.000 0.402 109 C C 0.110 175.186 174.990 0.143 0.000 1.397 109 C CA -0.834 58.370 59.018 0.310 0.000 1.575 109 C CB -0.055 27.829 27.740 0.240 0.000 2.406 109 C HN 0.825 nan 8.230 nan 0.000 0.609 110 P HA -0.134 nan 4.420 nan 0.000 0.225 110 P C 0.258 177.426 177.300 -0.221 0.000 1.148 110 P CA 0.950 63.847 63.100 -0.339 0.000 0.779 110 P CB -0.206 31.091 31.700 -0.672 0.000 0.780 111 N N 1.175 119.801 118.700 -0.125 0.000 2.406 111 N HA -0.003 4.737 4.740 -0.000 0.000 0.265 111 N C 1.117 176.708 175.510 0.136 0.000 1.203 111 N CA 0.307 53.447 53.050 0.150 0.000 0.945 111 N CB 0.352 39.068 38.487 0.382 0.000 1.165 111 N HN -0.020 nan 8.380 nan 0.000 0.485 112 S N 2.691 118.388 115.700 -0.004 0.000 2.453 112 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 112 S C 1.211 175.768 174.600 -0.071 0.000 1.005 112 S CA 0.590 58.694 58.200 -0.159 0.000 0.949 112 S CB -0.119 63.003 63.200 -0.131 0.000 0.774 112 S HN 0.636 nan 8.310 nan 0.000 0.510 113 N N 0.438 119.165 118.700 0.045 0.000 2.276 113 N HA 0.134 4.874 4.740 -0.000 0.000 0.212 113 N C -0.435 175.148 175.510 0.121 0.000 1.127 113 N CA -0.305 52.784 53.050 0.065 0.000 0.834 113 N CB 0.033 38.554 38.487 0.056 0.000 1.014 113 N HN 0.489 nan 8.380 nan 0.000 0.491 114 C N 0.518 119.952 119.300 0.224 0.000 2.482 114 C HA 0.255 4.715 4.460 -0.000 0.000 0.378 114 C C 2.117 177.206 174.990 0.165 0.000 1.284 114 C CA -0.832 58.318 59.018 0.220 0.000 1.826 114 C CB -1.459 26.432 27.740 0.253 0.000 2.473 114 C HN 0.520 nan 8.230 nan 0.000 0.562 115 I N 5.297 125.890 120.570 0.039 0.000 2.502 115 I HA -0.152 4.018 4.170 -0.000 0.000 0.258 115 I C 2.569 178.591 176.117 -0.158 0.000 1.172 115 I CA 2.369 63.640 61.300 -0.048 0.000 1.430 115 I CB -0.128 37.816 38.000 -0.092 0.000 1.086 115 I HN 0.913 nan 8.210 nan 0.000 0.440 116 S N -0.598 114.952 115.700 -0.251 0.000 2.420 116 S HA -0.277 4.193 4.470 -0.000 0.000 0.237 116 S C 2.098 176.509 174.600 -0.316 0.000 1.023 116 S CA 1.427 59.392 58.200 -0.393 0.000 0.991 116 S CB -0.894 62.111 63.200 -0.325 0.000 0.792 116 S HN 0.606 nan 8.310 nan 0.000 0.488 117 H N 1.464 120.499 119.070 -0.059 0.000 2.321 117 H HA 0.103 4.659 4.556 -0.000 0.000 0.300 117 H C 2.642 177.945 175.328 -0.041 0.000 1.087 117 H CA 1.635 57.663 56.048 -0.034 0.000 1.319 117 H CB -0.681 29.071 29.762 -0.017 0.000 1.379 117 H HN 0.643 nan 8.280 nan 0.000 0.501 118 A N 1.638 124.493 122.820 0.058 0.000 1.850 118 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 118 A C 1.173 178.742 177.584 -0.026 0.000 1.208 118 A CA 0.102 52.148 52.037 0.016 0.000 0.609 118 A CB -0.009 18.996 19.000 0.008 0.000 0.860 118 A HN 0.210 nan 8.150 nan 0.000 0.448 119 E N 0.419 120.580 120.200 -0.064 0.000 2.461 119 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 119 E C -2.241 174.310 176.600 -0.082 0.000 1.143 119 E CA -1.303 55.046 56.400 -0.084 0.000 0.994 119 E CB -0.593 29.030 29.700 -0.130 0.000 0.973 119 E HN 0.150 nan 8.360 nan 0.000 0.457 120 P HA 0.061 nan 4.420 nan 0.000 0.230 120 P C -0.714 176.560 177.300 -0.043 0.000 1.791 120 P CA 0.068 63.143 63.100 -0.042 0.000 1.020 120 P CB -0.055 31.630 31.700 -0.026 0.000 1.977 121 V N -2.098 117.779 119.914 -0.062 0.000 3.001 121 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 121 V C -0.164 175.945 176.094 0.025 0.000 1.099 121 V CA -0.928 61.358 62.300 -0.024 0.000 0.989 121 V CB 2.246 33.994 31.823 -0.126 0.000 1.040 121 V HN -0.026 nan 8.190 nan 0.000 0.434 122 S N 2.273 118.026 115.700 0.089 0.000 2.554 122 S HA 0.561 5.031 4.470 -0.000 0.000 0.278 122 S C 0.368 175.063 174.600 0.158 0.000 1.242 122 S CA -0.028 58.226 58.200 0.091 0.000 1.051 122 S CB 1.268 64.513 63.200 0.075 0.000 0.986 122 S HN 1.472 nan 8.310 nan 0.000 0.502 123 S N 1.965 117.751 115.700 0.143 0.000 2.584 123 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 123 S C -0.058 174.649 174.600 0.179 0.000 1.346 123 S CA -0.436 57.886 58.200 0.203 0.000 1.018 123 S CB 0.895 64.259 63.200 0.273 0.000 0.899 123 S HN 0.563 nan 8.310 nan 0.000 0.542 124 S N 1.332 117.097 115.700 0.108 0.000 2.616 124 S HA 0.573 5.043 4.470 -0.000 0.000 0.276 124 S C -1.931 172.632 174.600 -0.063 0.000 1.159 124 S CA -0.676 57.562 58.200 0.064 0.000 1.000 124 S CB 0.018 63.184 63.200 -0.058 0.000 1.117 124 S HN 0.581 nan 8.310 nan 0.000 0.464 125 F N 2.678 122.637 119.950 0.015 0.000 2.507 125 F HA 0.709 5.236 4.527 -0.000 0.000 0.325 125 F C 0.541 176.352 175.800 0.018 0.000 1.116 125 F CA -0.684 57.333 58.000 0.029 0.000 0.930 125 F CB 1.887 40.926 39.000 0.065 0.000 1.146 125 F HN 0.661 nan 8.300 nan 0.000 0.447 126 A N 3.516 126.420 122.820 0.140 0.000 2.354 126 A HA 0.604 4.923 4.320 -0.000 0.000 0.281 126 A C -0.386 177.265 177.584 0.112 0.000 1.174 126 A CA -0.457 51.633 52.037 0.087 0.000 0.828 126 A CB 0.016 19.032 19.000 0.027 0.000 1.099 126 A HN 0.562 nan 8.150 nan 0.000 0.516 127 V N 3.140 123.104 119.914 0.083 0.000 2.834 127 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 127 V C 0.631 176.744 176.094 0.032 0.000 1.066 127 V CA -0.212 62.122 62.300 0.057 0.000 1.052 127 V CB 1.207 33.048 31.823 0.030 0.000 1.021 127 V HN 0.949 nan 8.190 nan 0.000 0.480 128 R N 2.851 123.363 120.500 0.020 0.000 2.523 128 R HA 0.347 4.687 4.340 -0.000 0.000 0.278 128 R C -1.048 175.250 176.300 -0.002 0.000 1.150 128 R CA -0.660 55.446 56.100 0.010 0.000 0.987 128 R CB 1.391 31.701 30.300 0.017 0.000 1.232 128 R HN 0.782 nan 8.270 nan 0.000 0.424 129 K N 2.741 123.134 120.400 -0.012 0.000 2.098 129 K HA 0.375 4.695 4.320 -0.000 0.000 0.261 129 K C -0.896 175.699 176.600 -0.008 0.000 0.987 129 K CA -0.648 55.627 56.287 -0.020 0.000 0.916 129 K CB 0.997 33.481 32.500 -0.026 0.000 1.039 129 K HN 0.642 nan 8.250 nan 0.000 0.455 130 R N 2.107 122.604 120.500 -0.005 0.000 2.549 130 R HA 0.242 4.582 4.340 -0.000 0.000 0.291 130 R C -0.839 175.463 176.300 0.005 0.000 1.164 130 R CA 0.319 56.421 56.100 0.003 0.000 0.973 130 R CB 1.076 31.382 30.300 0.011 0.000 1.210 130 R HN 0.766 nan 8.270 nan 0.000 0.422 131 A N 3.369 126.190 122.820 0.002 0.000 2.744 131 A HA -0.308 4.012 4.320 -0.000 0.000 0.300 131 A C 0.628 178.214 177.584 0.004 0.000 1.512 131 A CA 1.767 53.806 52.037 0.004 0.000 0.851 131 A CB -1.723 17.282 19.000 0.008 0.000 0.987 131 A HN 1.154 nan 8.150 nan 0.000 0.507 132 N N -2.346 116.352 118.700 -0.004 0.000 2.925 132 N HA -0.166 4.574 4.740 -0.000 0.000 0.244 132 N C -0.694 174.809 175.510 -0.011 0.000 1.000 132 N CA 1.729 54.771 53.050 -0.013 0.000 0.895 132 N CB -1.289 37.194 38.487 -0.007 0.000 1.119 132 N HN 0.889 nan 8.380 nan 0.000 0.569 133 D N -0.040 120.365 120.400 0.009 0.000 2.280 133 D HA 0.449 5.088 4.640 -0.000 0.000 0.236 133 D C -0.325 175.984 176.300 0.015 0.000 1.082 133 D CA -0.406 53.624 54.000 0.050 0.000 0.834 133 D CB 0.582 41.429 40.800 0.079 0.000 1.100 133 D HN 0.132 nan 8.370 nan 0.000 0.486 134 I N 3.088 123.617 120.570 -0.067 0.000 2.301 134 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 134 I C 0.469 176.638 176.117 0.088 0.000 1.046 134 I CA -0.307 60.921 61.300 -0.119 0.000 1.282 134 I CB 1.116 38.850 38.000 -0.442 0.000 1.409 134 I HN 0.344 nan 8.210 nan 0.000 0.484 135 A N 7.717 130.581 122.820 0.073 0.000 2.327 135 A HA 0.820 5.140 4.320 -0.000 0.000 0.283 135 A C -0.495 177.158 177.584 0.115 0.000 1.127 135 A CA -0.398 51.704 52.037 0.108 0.000 0.810 135 A CB 0.386 19.427 19.000 0.068 0.000 1.066 135 A HN 0.675 nan 8.150 nan 0.000 0.492 136 L N 1.838 123.171 121.223 0.184 0.000 2.385 136 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 136 L C 0.014 177.138 176.870 0.424 0.000 0.990 136 L CA -0.437 54.562 54.840 0.265 0.000 0.821 136 L CB 2.083 44.253 42.059 0.185 0.000 1.279 136 L HN 0.774 nan 8.230 nan 0.000 0.412 137 K N 2.824 123.438 120.400 0.357 0.000 2.367 137 K HA 0.321 4.641 4.320 -0.000 0.000 0.263 137 K C -0.668 175.913 176.600 -0.032 0.000 1.000 137 K CA -0.530 55.872 56.287 0.193 0.000 0.891 137 K CB 1.373 33.905 32.500 0.052 0.000 1.117 137 K HN 0.687 nan 8.250 nan 0.000 0.443 138 C N 5.198 124.349 119.300 -0.248 0.000 2.633 138 C HA 0.055 4.515 4.460 -0.000 0.000 0.415 138 C C 1.826 176.566 174.990 -0.417 0.000 1.393 138 C CA 0.047 58.584 59.018 -0.803 0.000 1.700 138 C CB -0.371 27.081 27.740 -0.480 0.000 2.541 138 C HN 1.105 nan 8.230 nan 0.000 0.603 139 K N 3.188 123.279 120.400 -0.516 0.000 2.209 139 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 139 K C 0.718 177.036 176.600 -0.470 0.000 1.048 139 K CA 2.052 58.045 56.287 -0.490 0.000 0.940 139 K CB -0.069 32.022 32.500 -0.681 0.000 0.729 139 K HN 0.896 nan 8.250 nan 0.000 0.451 140 Y N -0.108 120.097 120.300 -0.159 0.000 2.217 140 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 140 Y C 2.676 178.542 175.900 -0.058 0.000 1.117 140 Y CA 0.823 58.867 58.100 -0.095 0.000 1.113 140 Y CB -0.868 37.534 38.460 -0.096 0.000 1.053 140 Y HN 0.304 nan 8.280 nan 0.000 0.501 141 C N 0.327 119.705 119.300 0.131 0.000 2.491 141 C HA 0.078 4.537 4.460 -0.000 0.000 0.277 141 C C 1.106 176.122 174.990 0.044 0.000 1.455 141 C CA 0.317 59.393 59.018 0.097 0.000 1.758 141 C CB -1.516 26.310 27.740 0.143 0.000 1.745 141 C HN 0.712 nan 8.230 nan 0.000 0.558 142 E N -0.498 119.699 120.200 -0.006 0.000 3.370 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.291 142 E C -0.334 176.237 176.600 -0.049 0.000 0.916 142 E CA 0.772 57.147 56.400 -0.042 0.000 0.981 142 E CB -0.631 29.048 29.700 -0.034 0.000 1.498 142 E HN 0.709 nan 8.360 nan 0.000 0.452 143 K N 1.026 121.405 120.400 -0.035 0.000 2.154 143 K HA 0.308 4.628 4.320 -0.000 0.000 0.264 143 K C 0.076 176.503 176.600 -0.289 0.000 1.008 143 K CA -0.064 56.115 56.287 -0.180 0.000 0.937 143 K CB 1.154 33.542 32.500 -0.186 0.000 1.002 143 K HN 0.126 nan 8.250 nan 0.000 0.469 144 E N 1.532 121.455 120.200 -0.463 0.000 2.187 144 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 144 E C -1.265 174.989 176.600 -0.576 0.000 0.896 144 E CA -0.451 55.763 56.400 -0.311 0.000 0.766 144 E CB 0.698 30.319 29.700 -0.131 0.000 1.142 144 E HN 0.260 nan 8.360 nan 0.000 0.408 145 F N 1.031 121.060 119.950 0.132 0.000 2.654 145 F HA 0.429 4.956 4.527 0.000 0.000 0.334 145 F C 0.384 176.233 175.800 0.081 0.000 1.078 145 F CA -0.984 57.075 58.000 0.099 0.000 0.986 145 F CB 1.812 40.880 39.000 0.113 0.000 1.362 145 F HN 0.299 nan 8.300 nan 0.000 0.498 146 S N -0.863 114.988 115.700 0.252 0.000 2.585 146 S HA 0.181 4.651 4.470 -0.000 0.000 0.277 146 S C 0.954 175.626 174.600 0.119 0.000 1.241 146 S CA -0.371 57.923 58.200 0.158 0.000 1.041 146 S CB 0.256 63.499 63.200 0.072 0.000 0.987 146 S HN 0.772 nan 8.310 nan 0.000 0.512 147 H N 3.470 122.550 119.070 0.017 0.000 2.457 147 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 147 H C 1.418 176.712 175.328 -0.057 0.000 1.092 147 H CA 2.153 58.173 56.048 -0.048 0.000 1.309 147 H CB -0.517 29.200 29.762 -0.075 0.000 1.382 147 H HN 0.700 nan 8.280 nan 0.000 0.535 148 N N 0.571 118.924 118.700 -0.578 0.000 2.104 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 148 N C 1.753 177.156 175.510 -0.179 0.000 1.024 148 N CA 1.614 54.426 53.050 -0.397 0.000 0.853 148 N CB -0.054 38.249 38.487 -0.307 0.000 1.008 148 N HN 0.151 nan 8.380 nan 0.000 0.424 149 V N 0.469 120.321 119.914 -0.103 0.000 2.307 149 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 149 V C 2.188 178.220 176.094 -0.102 0.000 1.045 149 V CA 1.287 63.551 62.300 -0.060 0.000 1.024 149 V CB -0.442 31.397 31.823 0.027 0.000 0.651 149 V HN 0.160 nan 8.190 nan 0.000 0.449 150 V N -0.375 119.469 119.914 -0.116 0.000 2.307 150 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 150 V C 2.303 178.309 176.094 -0.148 0.000 1.045 150 V CA 1.762 63.949 62.300 -0.187 0.000 1.024 150 V CB -0.618 31.029 31.823 -0.295 0.000 0.651 150 V HN 0.423 nan 8.190 nan 0.000 0.449 151 L N 0.399 121.547 121.223 -0.124 0.000 2.261 151 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 151 L C 2.529 179.371 176.870 -0.046 0.000 1.114 151 L CA 1.163 55.953 54.840 -0.083 0.000 0.777 151 L CB -0.604 41.395 42.059 -0.100 0.000 0.910 151 L HN 0.390 nan 8.230 nan 0.000 0.440 152 A N -0.652 122.129 122.820 -0.064 0.000 2.216 152 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 152 A C 0.626 178.192 177.584 -0.031 0.000 1.160 152 A CA 1.047 53.058 52.037 -0.043 0.000 0.725 152 A CB -0.446 18.523 19.000 -0.052 0.000 0.784 152 A HN 0.500 nan 8.150 nan 0.000 0.472 153 N N 0.000 118.677 118.700 -0.038 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 153 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667