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 2gyb_1_I DATA FIRST_RESID 4 DATA SEQUENCE QYYGTGRRKS SAARVFIKPG NGKIVINQRS LEQYFGRETA RMVVRQPLEL DATA SEQUENCE VDMVEKLDLY ITVKGGGISG QAGAIRHGIT RALMEYDESL RSELRKAGFV DATA SEQUENCE TRDARQVERK KVGLRKARRR PQFSKR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.782 176.000 -0.363 0.000 1.003 4 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 4 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 5 Y N 1.003 121.354 120.300 0.085 0.000 2.512 5 Y HA 0.549 5.099 4.550 0.000 0.000 0.348 5 Y C -1.111 174.790 175.900 0.002 0.000 0.990 5 Y CA -0.781 57.355 58.100 0.059 0.000 1.033 5 Y CB 1.707 40.200 38.460 0.056 0.000 1.259 5 Y HN 0.610 nan 8.280 nan 0.000 0.461 6 Y N 0.691 120.961 120.300 -0.051 0.000 2.446 6 Y HA 0.831 5.381 4.550 0.000 0.000 0.338 6 Y C -0.313 175.472 175.900 -0.191 0.000 1.055 6 Y CA -1.196 56.725 58.100 -0.297 0.000 1.101 6 Y CB 2.080 40.295 38.460 -0.407 0.000 1.221 6 Y HN 0.688 nan 8.280 nan 0.000 0.460 7 G N 3.258 111.505 108.800 -0.922 0.000 2.704 7 G HA2 0.373 4.333 3.960 0.000 0.000 0.280 7 G HA3 0.373 4.333 3.960 0.000 0.000 0.280 7 G C -0.265 174.191 174.900 -0.739 0.000 1.499 7 G CA -0.338 44.428 45.100 -0.556 0.000 1.146 7 G HN 0.714 nan 8.290 nan 0.000 0.558 8 T N 1.098 115.448 114.554 -0.340 0.000 2.571 8 T HA 0.371 4.721 4.350 0.000 0.000 0.225 8 T C 1.310 175.963 174.700 -0.079 0.000 1.319 8 T CA 1.581 63.616 62.100 -0.109 0.000 1.602 8 T CB -0.592 68.363 68.868 0.144 0.000 0.979 8 T HN 2.076 nan 8.240 nan 0.000 0.379 9 G N 1.277 110.130 108.800 0.089 0.000 3.373 9 G HA2 0.040 4.000 3.960 0.000 0.000 0.685 9 G HA3 0.040 4.000 3.960 0.000 0.000 0.685 9 G C -0.827 174.188 174.900 0.191 0.000 1.166 9 G CA -0.921 44.311 45.100 0.219 0.000 1.063 9 G HN 0.503 nan 8.290 nan 0.000 0.481 10 R N 0.382 120.999 120.500 0.195 0.000 2.828 10 R HA 0.931 5.271 4.340 0.000 0.000 0.264 10 R C 0.058 176.365 176.300 0.012 0.000 1.022 10 R CA -1.099 55.040 56.100 0.065 0.000 1.021 10 R CB 1.909 32.225 30.300 0.026 0.000 1.163 10 R HN 0.681 nan 8.270 nan 0.000 0.494 11 R N 1.259 121.768 120.500 0.015 0.000 4.828 11 R HA 0.058 4.398 4.340 0.000 0.000 0.253 11 R C -0.859 175.452 176.300 0.019 0.000 1.005 11 R CA -0.205 55.900 56.100 0.008 0.000 1.405 11 R CB -0.260 30.054 30.300 0.022 0.000 1.224 11 R HN 0.792 nan 8.270 nan 0.000 0.617 12 K N 1.212 121.618 120.400 0.010 0.000 5.860 12 K HA -0.311 4.009 4.320 0.000 0.000 0.293 12 K C -0.345 176.267 176.600 0.020 0.000 0.645 12 K CA 2.409 58.705 56.287 0.014 0.000 0.970 12 K CB -1.722 30.790 32.500 0.020 0.000 0.789 12 K HN 0.930 nan 8.250 nan 0.000 0.882 13 S N 0.205 115.922 115.700 0.028 0.000 2.694 13 S HA 0.498 4.968 4.470 0.000 0.000 0.232 13 S C -0.956 173.669 174.600 0.041 0.000 1.017 13 S CA -0.605 57.614 58.200 0.031 0.000 1.139 13 S CB 1.138 64.355 63.200 0.028 0.000 1.247 13 S HN 0.305 nan 8.310 nan 0.000 0.452 14 S N 1.158 116.886 115.700 0.048 0.000 2.541 14 S HA 0.867 5.337 4.470 0.000 0.000 0.280 14 S C -0.787 173.850 174.600 0.061 0.000 1.112 14 S CA -0.705 57.531 58.200 0.060 0.000 0.925 14 S CB 1.837 65.082 63.200 0.075 0.000 1.067 14 S HN 0.901 nan 8.310 nan 0.000 0.479 15 A N 1.652 124.509 122.820 0.062 0.000 2.332 15 A HA 0.826 5.146 4.320 0.000 0.000 0.300 15 A C -0.497 177.120 177.584 0.054 0.000 1.153 15 A CA -0.729 51.347 52.037 0.064 0.000 0.764 15 A CB 0.854 19.896 19.000 0.069 0.000 1.174 15 A HN 1.094 nan 8.150 nan 0.000 0.467 16 A N 3.708 126.554 122.820 0.043 0.000 2.431 16 A HA 0.584 4.904 4.320 0.000 0.000 0.318 16 A C 0.130 177.695 177.584 -0.031 0.000 1.330 16 A CA -0.633 51.412 52.037 0.014 0.000 0.804 16 A CB 0.221 19.240 19.000 0.032 0.000 1.135 16 A HN 0.829 nan 8.150 nan 0.000 0.483 17 R N 0.817 121.311 120.500 -0.010 0.000 2.570 17 R HA 0.330 4.670 4.340 0.000 0.000 0.277 17 R C -0.670 175.549 176.300 -0.136 0.000 1.039 17 R CA 0.085 56.108 56.100 -0.127 0.000 1.065 17 R CB 0.675 31.113 30.300 0.231 0.000 0.964 17 R HN 0.374 nan 8.270 nan 0.000 0.428 18 V N 4.897 124.530 119.914 -0.468 0.000 2.448 18 V HA 0.326 4.446 4.120 0.000 0.000 0.295 18 V C -0.778 175.120 176.094 -0.326 0.000 1.025 18 V CA -0.589 61.574 62.300 -0.229 0.000 0.859 18 V CB 1.197 32.885 31.823 -0.225 0.000 0.988 18 V HN 0.516 nan 8.190 nan 0.000 0.431 19 F N 4.835 124.751 119.950 -0.057 0.000 2.359 19 F HA 0.548 5.075 4.527 -0.000 0.000 0.369 19 F C 0.308 176.159 175.800 0.085 0.000 1.084 19 F CA -0.766 57.277 58.000 0.073 0.000 1.096 19 F CB 0.885 40.003 39.000 0.196 0.000 1.335 19 F HN 0.260 nan 8.300 nan 0.000 0.457 20 I N 4.340 125.022 120.570 0.188 0.000 2.471 20 I HA 0.191 4.361 4.170 0.000 0.000 0.286 20 I C -0.177 176.056 176.117 0.193 0.000 1.079 20 I CA 0.006 61.390 61.300 0.141 0.000 1.398 20 I CB 0.627 38.664 38.000 0.060 0.000 1.403 20 I HN 0.463 nan 8.210 nan 0.000 0.530 21 K N 7.253 127.723 120.400 0.117 0.000 2.601 21 K HA 0.361 4.681 4.320 0.000 0.000 0.249 21 K C -2.638 173.984 176.600 0.037 0.000 0.966 21 K CA -1.811 54.536 56.287 0.099 0.000 0.827 21 K CB 1.931 34.484 32.500 0.088 0.000 1.178 21 K HN 0.167 nan 8.250 nan 0.000 0.437 22 P HA -0.042 nan 4.420 nan 0.000 0.257 22 P C -0.235 177.065 177.300 -0.001 0.000 1.189 22 P CA 0.479 63.571 63.100 -0.013 0.000 0.780 22 P CB 0.682 32.390 31.700 0.012 0.000 0.772 23 G N 2.595 111.389 108.800 -0.011 0.000 2.677 23 G HA2 0.069 4.029 3.960 0.000 0.000 0.283 23 G HA3 0.069 4.029 3.960 0.000 0.000 0.283 23 G C 0.516 175.412 174.900 -0.008 0.000 1.221 23 G CA -0.336 44.761 45.100 -0.004 0.000 0.851 23 G HN 0.396 nan 8.290 nan 0.000 0.504 24 N N -0.893 117.804 118.700 -0.004 0.000 2.006 24 N HA 0.165 4.905 4.740 0.000 0.000 0.196 24 N C 1.482 176.988 175.510 -0.006 0.000 1.070 24 N CA 2.273 55.321 53.050 -0.003 0.000 0.859 24 N CB -0.008 38.479 38.487 -0.000 0.000 1.060 24 N HN 1.029 nan 8.380 nan 0.000 0.424 25 G N -0.104 108.694 108.800 -0.002 0.000 4.511 25 G HA2 -0.049 3.911 3.960 0.000 0.000 0.220 25 G HA3 -0.049 3.911 3.960 0.000 0.000 0.220 25 G C -0.797 174.107 174.900 0.007 0.000 0.733 25 G CA -0.334 44.764 45.100 -0.004 0.000 0.897 25 G HN 0.550 nan 8.290 nan 0.000 0.691 26 K N 0.748 121.156 120.400 0.014 0.000 2.237 26 K HA 0.750 5.070 4.320 0.000 0.000 0.270 26 K C -0.433 176.189 176.600 0.037 0.000 1.015 26 K CA -0.358 55.944 56.287 0.024 0.000 0.949 26 K CB 1.587 34.100 32.500 0.022 0.000 0.976 26 K HN 0.128 nan 8.250 nan 0.000 0.472 27 I N 1.569 122.167 120.570 0.047 0.000 2.740 27 I HA 0.275 4.445 4.170 0.000 0.000 0.303 27 I C -0.904 175.250 176.117 0.061 0.000 1.044 27 I CA -1.617 59.719 61.300 0.061 0.000 1.064 27 I CB 2.396 40.430 38.000 0.057 0.000 1.249 27 I HN 0.358 nan 8.210 nan 0.000 0.433 28 V N 5.805 125.765 119.914 0.076 0.000 2.349 28 V HA 0.349 4.469 4.120 0.000 0.000 0.284 28 V C -0.196 175.832 176.094 -0.109 0.000 1.014 28 V CA -0.500 61.831 62.300 0.051 0.000 0.826 28 V CB 1.433 33.392 31.823 0.227 0.000 1.009 28 V HN 0.362 nan 8.190 nan 0.000 0.431 29 I N 4.747 125.209 120.570 -0.179 0.000 2.287 29 I HA 0.359 4.529 4.170 0.000 0.000 0.290 29 I C 0.452 176.272 176.117 -0.495 0.000 1.069 29 I CA -0.322 60.739 61.300 -0.397 0.000 1.237 29 I CB -0.049 37.631 38.000 -0.533 0.000 1.418 29 I HN 0.763 nan 8.210 nan 0.000 0.481 30 N N 5.431 123.860 118.700 -0.451 0.000 2.727 30 N HA -0.231 4.509 4.740 0.000 0.000 0.251 30 N C 0.260 175.666 175.510 -0.173 0.000 1.040 30 N CA 0.660 53.509 53.050 -0.335 0.000 0.712 30 N CB -1.095 37.142 38.487 -0.417 0.000 0.912 30 N HN 0.667 nan 8.380 nan 0.000 0.545 31 Q N -3.467 116.283 119.800 -0.083 0.000 2.452 31 Q HA -0.305 4.035 4.340 0.000 0.000 0.248 31 Q C -0.548 175.444 176.000 -0.015 0.000 0.874 31 Q CA 1.325 57.132 55.803 0.006 0.000 1.208 31 Q CB -0.799 27.944 28.738 0.008 0.000 1.569 31 Q HN 0.638 nan 8.270 nan 0.000 0.579 32 R N -0.117 120.351 120.500 -0.053 0.000 2.673 32 R HA 0.515 4.855 4.340 0.000 0.000 0.281 32 R C -0.345 175.941 176.300 -0.023 0.000 0.991 32 R CA -0.484 55.601 56.100 -0.025 0.000 0.896 32 R CB 1.945 32.242 30.300 -0.004 0.000 1.201 32 R HN 0.058 nan 8.270 nan 0.000 0.457 33 S N 1.085 116.792 115.700 0.011 0.000 2.572 33 S HA -0.012 4.458 4.470 0.000 0.000 0.267 33 S C 1.457 176.084 174.600 0.046 0.000 1.361 33 S CA -0.312 57.906 58.200 0.029 0.000 1.009 33 S CB 0.421 63.642 63.200 0.035 0.000 0.888 33 S HN 0.454 nan 8.310 nan 0.000 0.553 34 L N 2.751 124.024 121.223 0.082 0.000 1.994 34 L HA -0.044 4.296 4.340 0.000 0.000 0.208 34 L C 2.670 179.663 176.870 0.204 0.000 1.071 34 L CA 1.690 56.634 54.840 0.173 0.000 0.745 34 L CB -0.991 41.173 42.059 0.175 0.000 0.892 34 L HN 0.592 nan 8.230 nan 0.000 0.431 35 E N -0.004 120.277 120.200 0.136 0.000 2.153 35 E HA -0.218 4.132 4.350 0.000 0.000 0.194 35 E C 2.189 178.842 176.600 0.088 0.000 0.988 35 E CA 1.021 57.490 56.400 0.116 0.000 0.811 35 E CB -0.322 29.421 29.700 0.072 0.000 0.746 35 E HN 0.637 nan 8.360 nan 0.000 0.466 36 Q N -0.319 119.520 119.800 0.065 0.000 1.993 36 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 36 Q C 2.154 178.168 176.000 0.023 0.000 0.984 36 Q CA 1.503 57.330 55.803 0.039 0.000 0.837 36 Q CB -0.390 28.369 28.738 0.036 0.000 0.902 36 Q HN 0.267 nan 8.270 nan 0.000 0.423 37 Y N 0.593 120.797 120.300 -0.159 0.000 2.070 37 Y HA -0.203 4.347 4.550 0.000 0.000 0.279 37 Y C 0.931 176.654 175.900 -0.294 0.000 1.134 37 Y CA 1.297 59.205 58.100 -0.321 0.000 1.113 37 Y CB -0.191 37.909 38.460 -0.600 0.000 0.981 37 Y HN 0.001 nan 8.280 nan 0.000 0.487 38 F N 1.484 121.471 119.950 0.061 0.000 2.783 38 F HA 0.290 4.817 4.527 -0.000 0.000 0.338 38 F C 1.097 176.878 175.800 -0.031 0.000 1.178 38 F CA -0.407 57.574 58.000 -0.031 0.000 1.343 38 F CB -0.863 38.168 39.000 0.051 0.000 1.496 38 F HN 0.008 nan 8.300 nan 0.000 0.583 39 G N 0.793 109.624 108.800 0.051 0.000 2.334 39 G HA2 0.308 4.268 3.960 0.000 0.000 0.261 39 G HA3 0.308 4.268 3.960 0.000 0.000 0.261 39 G C 0.225 175.144 174.900 0.031 0.000 1.257 39 G CA -0.549 44.573 45.100 0.037 0.000 0.935 39 G HN 0.597 nan 8.290 nan 0.000 0.480 40 R N 1.010 121.533 120.500 0.039 0.000 2.855 40 R HA -0.161 4.179 4.340 0.000 0.000 0.288 40 R C -0.319 175.996 176.300 0.026 0.000 0.942 40 R CA 0.993 57.108 56.100 0.024 0.000 0.705 40 R CB -1.249 29.057 30.300 0.010 0.000 1.791 40 R HN 0.777 nan 8.270 nan 0.000 0.478 41 E N 0.404 120.623 120.200 0.031 0.000 2.539 41 E HA 0.094 4.444 4.350 0.000 0.000 0.332 41 E C 0.140 176.740 176.600 -0.001 0.000 0.910 41 E CA -0.237 56.174 56.400 0.018 0.000 0.785 41 E CB 0.953 30.676 29.700 0.038 0.000 1.406 41 E HN 0.246 nan 8.360 nan 0.000 0.391 42 T N 1.958 116.508 114.554 -0.007 0.000 2.869 42 T HA -0.188 4.162 4.350 0.000 0.000 0.270 42 T C 1.479 176.160 174.700 -0.031 0.000 1.082 42 T CA 1.568 63.660 62.100 -0.014 0.000 1.123 42 T CB -0.001 68.861 68.868 -0.010 0.000 0.856 42 T HN 0.477 nan 8.240 nan 0.000 0.499 43 A N 2.054 124.846 122.820 -0.045 0.000 2.072 43 A HA 0.009 4.329 4.320 0.000 0.000 0.216 43 A C 2.267 179.763 177.584 -0.147 0.000 1.156 43 A CA 0.831 52.823 52.037 -0.075 0.000 0.701 43 A CB -0.434 18.525 19.000 -0.068 0.000 0.816 43 A HN 0.650 nan 8.150 nan 0.000 0.458 44 R N -0.731 119.669 120.500 -0.167 0.000 2.211 44 R HA -0.156 4.184 4.340 0.000 0.000 0.240 44 R C 1.475 177.644 176.300 -0.218 0.000 1.144 44 R CA 1.750 57.671 56.100 -0.298 0.000 0.992 44 R CB -0.606 29.630 30.300 -0.106 0.000 0.869 44 R HN 0.339 nan 8.270 nan 0.000 0.462 45 M N 0.973 120.502 119.600 -0.117 0.000 2.132 45 M HA -0.067 4.413 4.480 0.000 0.000 0.263 45 M C 2.345 178.587 176.300 -0.097 0.000 1.065 45 M CA 0.975 56.226 55.300 -0.082 0.000 1.122 45 M CB -0.888 31.686 32.600 -0.044 0.000 1.365 45 M HN 0.175 nan 8.290 nan 0.000 0.411 46 V N 0.697 120.555 119.914 -0.094 0.000 2.660 46 V HA -0.184 3.936 4.120 0.000 0.000 0.257 46 V C 2.268 178.285 176.094 -0.128 0.000 1.088 46 V CA 1.255 63.512 62.300 -0.071 0.000 1.106 46 V CB -0.321 31.485 31.823 -0.030 0.000 0.686 46 V HN 0.243 nan 8.190 nan 0.000 0.481 47 V N 0.221 120.029 119.914 -0.177 0.000 2.490 47 V HA -0.158 3.962 4.120 0.000 0.000 0.250 47 V C 2.220 178.215 176.094 -0.165 0.000 1.061 47 V CA 2.173 64.362 62.300 -0.185 0.000 1.064 47 V CB -0.809 30.860 31.823 -0.257 0.000 0.670 47 V HN 0.537 nan 8.190 nan 0.000 0.461 48 R N -0.627 119.783 120.500 -0.150 0.000 2.466 48 R HA 0.152 4.492 4.340 0.000 0.000 0.279 48 R C 1.826 178.012 176.300 -0.189 0.000 0.976 48 R CA -0.247 55.767 56.100 -0.143 0.000 1.081 48 R CB 0.201 30.451 30.300 -0.083 0.000 1.215 48 R HN 0.450 nan 8.270 nan 0.000 0.546 49 Q N 1.028 120.667 119.800 -0.270 0.000 2.046 49 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 49 Q C -0.751 174.953 176.000 -0.494 0.000 0.975 49 Q CA 1.459 57.071 55.803 -0.319 0.000 0.836 49 Q CB -0.968 27.594 28.738 -0.293 0.000 0.896 49 Q HN 0.302 nan 8.270 nan 0.000 0.428 50 P HA -0.136 nan 4.420 nan 0.000 0.221 50 P C 1.272 178.420 177.300 -0.254 0.000 1.145 50 P CA 1.096 63.813 63.100 -0.640 0.000 0.795 50 P CB -0.119 31.222 31.700 -0.599 0.000 0.775 51 L N -0.945 120.150 121.223 -0.212 0.000 2.418 51 L HA -0.015 4.325 4.340 0.000 0.000 0.218 51 L C 2.671 179.491 176.870 -0.083 0.000 1.125 51 L CA 0.775 55.540 54.840 -0.125 0.000 0.835 51 L CB -0.626 41.366 42.059 -0.111 0.000 0.953 51 L HN -0.016 nan 8.230 nan 0.000 0.454 52 E N 0.726 120.876 120.200 -0.085 0.000 2.060 52 E HA -0.123 4.227 4.350 0.000 0.000 0.189 52 E C 2.025 178.621 176.600 -0.006 0.000 0.974 52 E CA 0.956 57.333 56.400 -0.038 0.000 0.808 52 E CB -0.019 29.663 29.700 -0.029 0.000 0.768 52 E HN 0.117 nan 8.360 nan 0.000 0.453 53 L N 0.499 121.731 121.223 0.015 0.000 1.956 53 L HA -0.188 4.152 4.340 0.000 0.000 0.216 53 L C 2.556 179.446 176.870 0.033 0.000 1.073 53 L CA 2.135 57.007 54.840 0.054 0.000 0.762 53 L CB -1.414 40.716 42.059 0.120 0.000 0.889 53 L HN 0.306 nan 8.230 nan 0.000 0.433 54 V N -3.908 116.018 119.914 0.021 0.000 3.510 54 V HA 0.031 4.151 4.120 0.000 0.000 0.270 54 V C -0.193 175.906 176.094 0.008 0.000 1.201 54 V CA -0.123 62.188 62.300 0.019 0.000 1.166 54 V CB -1.254 30.580 31.823 0.019 0.000 0.825 54 V HN 0.571 nan 8.190 nan 0.000 0.484 55 D N 0.905 121.303 120.400 -0.003 0.000 4.028 55 D HA -0.145 4.495 4.640 0.000 0.000 0.233 55 D C 0.290 176.579 176.300 -0.019 0.000 1.080 55 D CA 0.987 54.982 54.000 -0.009 0.000 1.181 55 D CB -0.280 40.521 40.800 0.002 0.000 0.815 55 D HN 0.425 nan 8.370 nan 0.000 0.401 56 M N 0.127 119.704 119.600 -0.039 0.000 3.130 56 M HA 0.053 4.533 4.480 0.000 0.000 0.164 56 M C 2.415 178.683 176.300 -0.053 0.000 1.938 56 M CA 0.853 56.117 55.300 -0.059 0.000 1.581 56 M CB -1.396 31.148 32.600 -0.094 0.000 1.028 56 M HN 0.304 nan 8.290 nan 0.000 0.599 57 V N 0.260 120.139 119.914 -0.059 0.000 0.676 57 V HA -0.467 3.653 4.120 0.000 0.000 0.092 57 V C 1.635 177.709 176.094 -0.033 0.000 1.105 57 V CA 3.146 65.420 62.300 -0.043 0.000 3.165 57 V CB -1.970 29.833 31.823 -0.034 0.000 0.372 57 V HN 0.820 nan 8.190 nan 0.000 0.345 58 E N 0.854 121.039 120.200 -0.025 0.000 2.393 58 E HA -0.263 4.087 4.350 0.000 0.000 0.201 58 E C 2.049 178.636 176.600 -0.021 0.000 1.025 58 E CA 1.683 58.073 56.400 -0.017 0.000 0.856 58 E CB -0.127 29.567 29.700 -0.011 0.000 0.771 58 E HN 0.840 nan 8.360 nan 0.000 0.526 59 K N -0.562 119.817 120.400 -0.035 0.000 2.399 59 K HA 0.100 4.420 4.320 0.000 0.000 0.196 59 K C -0.447 176.113 176.600 -0.066 0.000 1.103 59 K CA -0.105 56.156 56.287 -0.044 0.000 0.986 59 K CB 0.522 32.993 32.500 -0.048 0.000 0.952 59 K HN -0.039 nan 8.250 nan 0.000 0.541 60 L N 1.428 122.607 121.223 -0.074 0.000 2.362 60 L HA 0.359 4.699 4.340 0.000 0.000 0.271 60 L C -0.750 176.097 176.870 -0.037 0.000 1.002 60 L CA -0.639 54.152 54.840 -0.081 0.000 0.818 60 L CB 1.700 43.679 42.059 -0.134 0.000 1.298 60 L HN -0.020 nan 8.230 nan 0.000 0.420 61 D N 2.697 123.089 120.400 -0.012 0.000 2.278 61 D HA 0.554 5.194 4.640 0.000 0.000 0.245 61 D C -1.260 175.069 176.300 0.048 0.000 1.052 61 D CA -0.260 53.750 54.000 0.016 0.000 0.834 61 D CB 1.402 42.213 40.800 0.019 0.000 1.194 61 D HN 0.341 nan 8.370 nan 0.000 0.481 62 L N 2.727 123.989 121.223 0.065 0.000 2.333 62 L HA 0.438 4.778 4.340 0.000 0.000 0.269 62 L C -1.058 175.920 176.870 0.179 0.000 1.010 62 L CA -1.186 53.719 54.840 0.109 0.000 0.818 62 L CB 2.030 44.124 42.059 0.060 0.000 1.306 62 L HN 0.394 nan 8.230 nan 0.000 0.430 63 Y N 3.223 123.560 120.300 0.062 0.000 2.402 63 Y HA 0.489 5.039 4.550 0.000 0.000 0.325 63 Y C -0.851 175.085 175.900 0.059 0.000 1.009 63 Y CA -0.917 57.186 58.100 0.005 0.000 1.278 63 Y CB 0.594 39.007 38.460 -0.078 0.000 1.105 63 Y HN 0.243 nan 8.280 nan 0.000 0.476 64 I N 4.141 124.533 120.570 -0.297 0.000 2.577 64 I HA 0.455 4.625 4.170 0.000 0.000 0.300 64 I C -0.020 175.810 176.117 -0.478 0.000 0.990 64 I CA -0.500 60.644 61.300 -0.260 0.000 1.283 64 I CB 1.613 39.533 38.000 -0.133 0.000 1.411 64 I HN 0.555 nan 8.210 nan 0.000 0.515 65 T N 3.994 118.389 114.554 -0.265 0.000 3.103 65 T HA 0.318 4.668 4.350 0.000 0.000 0.352 65 T C -0.515 174.118 174.700 -0.111 0.000 1.048 65 T CA -0.269 61.685 62.100 -0.243 0.000 1.175 65 T CB 1.216 69.981 68.868 -0.172 0.000 1.029 65 T HN 0.389 nan 8.240 nan 0.000 0.498 66 V N 3.830 123.655 119.914 -0.147 0.000 2.850 66 V HA 0.960 5.080 4.120 0.000 0.000 0.315 66 V C -1.510 174.562 176.094 -0.036 0.000 1.064 66 V CA -0.606 61.659 62.300 -0.058 0.000 0.979 66 V CB 1.515 33.324 31.823 -0.024 0.000 1.039 66 V HN 0.796 nan 8.190 nan 0.000 0.452 67 K N 3.887 124.298 120.400 0.019 0.000 2.569 67 K HA 0.690 5.010 4.320 0.000 0.000 0.259 67 K C -0.590 176.039 176.600 0.049 0.000 0.932 67 K CA 0.203 56.509 56.287 0.032 0.000 0.833 67 K CB 1.061 33.574 32.500 0.021 0.000 1.340 67 K HN 2.046 nan 8.250 nan 0.000 0.429 68 G N 0.715 109.548 108.800 0.055 0.000 2.662 68 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 68 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 68 G C 0.359 175.296 174.900 0.062 0.000 1.271 68 G CA 0.257 45.388 45.100 0.051 0.000 0.816 68 G HN 1.939 nan 8.290 nan 0.000 0.608 69 G N -0.677 108.154 108.800 0.051 0.000 2.641 69 G HA2 0.460 4.420 3.960 0.000 0.000 0.254 69 G HA3 0.460 4.420 3.960 0.000 0.000 0.254 69 G C 1.109 176.045 174.900 0.060 0.000 1.315 69 G CA 1.014 46.145 45.100 0.052 0.000 0.907 69 G HN 2.612 nan 8.290 nan 0.000 0.572 70 G N -2.216 106.622 108.800 0.062 0.000 2.597 70 G HA2 0.630 4.590 3.960 0.000 0.000 0.317 70 G HA3 0.630 4.590 3.960 0.000 0.000 0.317 70 G C 1.229 176.192 174.900 0.104 0.000 1.230 70 G CA -0.036 45.103 45.100 0.065 0.000 0.996 70 G HN 0.684 nan 8.290 nan 0.000 0.490 71 I N 0.458 121.091 120.570 0.105 0.000 2.145 71 I HA -0.234 3.936 4.170 0.000 0.000 0.244 71 I C 2.918 179.144 176.117 0.182 0.000 1.075 71 I CA 2.013 63.432 61.300 0.198 0.000 1.332 71 I CB -1.004 37.083 38.000 0.145 0.000 1.033 71 I HN 0.528 nan 8.210 nan 0.000 0.410 72 S N 0.863 116.615 115.700 0.086 0.000 2.351 72 S HA -0.169 4.301 4.470 0.000 0.000 0.220 72 S C 2.209 176.840 174.600 0.050 0.000 1.035 72 S CA 1.937 60.161 58.200 0.040 0.000 1.031 72 S CB -0.819 62.394 63.200 0.023 0.000 0.928 72 S HN 0.540 nan 8.310 nan 0.000 0.433 73 G N 0.362 109.199 108.800 0.062 0.000 2.450 73 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 73 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 73 G C 1.457 176.410 174.900 0.087 0.000 1.130 73 G CA 0.920 46.057 45.100 0.061 0.000 0.760 73 G HN 0.664 nan 8.290 nan 0.000 0.557 74 Q N 0.085 119.971 119.800 0.142 0.000 2.083 74 Q HA 0.121 4.461 4.340 0.000 0.000 0.198 74 Q C 3.045 179.157 176.000 0.187 0.000 0.969 74 Q CA 0.980 56.906 55.803 0.205 0.000 0.838 74 Q CB -0.235 28.712 28.738 0.348 0.000 0.900 74 Q HN 0.460 nan 8.270 nan 0.000 0.436 75 A N 1.188 124.072 122.820 0.107 0.000 1.883 75 A HA -0.136 4.184 4.320 0.000 0.000 0.217 75 A C 2.292 179.847 177.584 -0.047 0.000 1.186 75 A CA 1.769 53.737 52.037 -0.115 0.000 0.624 75 A CB -1.206 17.636 19.000 -0.263 0.000 0.822 75 A HN 0.475 nan 8.150 nan 0.000 0.444 76 G N -1.056 107.746 108.800 0.003 0.000 2.448 76 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 76 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 76 G C 1.632 176.568 174.900 0.061 0.000 1.135 76 G CA 1.255 46.372 45.100 0.029 0.000 0.784 76 G HN 0.755 nan 8.290 nan 0.000 0.543 77 A N 1.087 123.948 122.820 0.068 0.000 1.855 77 A HA 0.097 4.417 4.320 0.000 0.000 0.215 77 A C 2.347 179.976 177.584 0.075 0.000 1.191 77 A CA 1.119 53.207 52.037 0.085 0.000 0.613 77 A CB -0.361 18.689 19.000 0.083 0.000 0.829 77 A HN 0.329 nan 8.150 nan 0.000 0.442 78 I N -0.813 119.792 120.570 0.060 0.000 2.264 78 I HA -0.281 3.889 4.170 0.000 0.000 0.248 78 I C 2.692 178.802 176.117 -0.012 0.000 1.111 78 I CA 1.654 62.970 61.300 0.026 0.000 1.382 78 I CB -0.421 37.620 38.000 0.069 0.000 1.060 78 I HN 0.404 nan 8.210 nan 0.000 0.418 79 R N 0.596 121.092 120.500 -0.007 0.000 2.113 79 R HA -0.296 4.044 4.340 0.000 0.000 0.231 79 R C 2.578 178.882 176.300 0.007 0.000 1.129 79 R CA 2.435 58.511 56.100 -0.039 0.000 0.915 79 R CB -0.590 29.707 30.300 -0.006 0.000 0.837 79 R HN 0.332 nan 8.270 nan 0.000 0.430 80 H N -0.560 118.506 119.070 -0.006 0.000 2.390 80 H HA -0.081 4.475 4.556 0.000 0.000 0.298 80 H C 1.789 177.101 175.328 -0.026 0.000 1.106 80 H CA 2.198 58.255 56.048 0.015 0.000 1.297 80 H CB -0.715 29.064 29.762 0.029 0.000 1.375 80 H HN 0.475 nan 8.280 nan 0.000 0.509 81 G N 0.208 108.949 108.800 -0.099 0.000 2.418 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 81 G C 1.829 176.592 174.900 -0.228 0.000 1.158 81 G CA 1.041 46.012 45.100 -0.215 0.000 0.771 81 G HN 0.492 nan 8.290 nan 0.000 0.545 82 I N 1.512 121.986 120.570 -0.160 0.000 2.315 82 I HA -0.147 4.023 4.170 0.000 0.000 0.248 82 I C 3.231 179.260 176.117 -0.147 0.000 1.117 82 I CA 1.616 62.829 61.300 -0.146 0.000 1.404 82 I CB -0.610 37.312 38.000 -0.129 0.000 1.071 82 I HN 0.340 nan 8.210 nan 0.000 0.419 83 T N 0.581 115.048 114.554 -0.145 0.000 2.643 83 T HA -0.241 4.109 4.350 0.000 0.000 0.264 83 T C 2.020 176.654 174.700 -0.111 0.000 1.045 83 T CA 1.423 63.465 62.100 -0.096 0.000 1.155 83 T CB -0.652 68.219 68.868 0.006 0.000 0.863 83 T HN 0.437 nan 8.240 nan 0.000 0.420 84 R N 1.943 122.315 120.500 -0.214 0.000 2.193 84 R HA 0.225 4.565 4.340 0.000 0.000 0.229 84 R C 2.560 178.798 176.300 -0.103 0.000 1.110 84 R CA 1.173 57.163 56.100 -0.183 0.000 0.988 84 R CB -0.812 29.299 30.300 -0.316 0.000 0.871 84 R HN 0.502 nan 8.270 nan 0.000 0.458 85 A N 1.891 124.637 122.820 -0.125 0.000 1.968 85 A HA 0.059 4.379 4.320 0.000 0.000 0.217 85 A C 2.241 179.792 177.584 -0.055 0.000 1.169 85 A CA 0.666 52.661 52.037 -0.070 0.000 0.638 85 A CB -0.282 18.649 19.000 -0.116 0.000 0.812 85 A HN 0.269 nan 8.150 nan 0.000 0.446 86 L N -0.966 120.209 121.223 -0.081 0.000 2.201 86 L HA -0.157 4.183 4.340 0.000 0.000 0.212 86 L C 2.690 179.543 176.870 -0.028 0.000 1.105 86 L CA 0.966 55.763 54.840 -0.072 0.000 0.775 86 L CB -0.529 41.496 42.059 -0.056 0.000 0.913 86 L HN 0.419 nan 8.230 nan 0.000 0.440 87 M N -0.522 119.067 119.600 -0.019 0.000 2.108 87 M HA -0.220 4.260 4.480 0.000 0.000 0.261 87 M C 2.086 178.395 176.300 0.014 0.000 1.066 87 M CA 1.792 57.092 55.300 0.001 0.000 1.107 87 M CB -0.478 32.125 32.600 0.005 0.000 1.356 87 M HN 0.209 nan 8.290 nan 0.000 0.406 88 E N -0.370 119.861 120.200 0.052 0.000 2.077 88 E HA -0.236 4.114 4.350 0.000 0.000 0.193 88 E C 1.895 178.557 176.600 0.105 0.000 0.989 88 E CA 1.407 57.901 56.400 0.155 0.000 0.800 88 E CB -0.375 29.535 29.700 0.350 0.000 0.746 88 E HN 0.484 nan 8.360 nan 0.000 0.452 89 Y N 1.320 121.371 120.300 -0.415 0.000 2.165 89 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 89 Y C 0.523 176.292 175.900 -0.218 0.000 1.155 89 Y CA 1.466 59.140 58.100 -0.711 0.000 1.164 89 Y CB 0.467 38.415 38.460 -0.853 0.000 0.978 89 Y HN -0.166 nan 8.280 nan 0.000 0.513 90 D N -0.844 119.424 120.400 -0.220 0.000 2.452 90 D HA 0.033 4.673 4.640 0.000 0.000 0.226 90 D C 0.347 176.597 176.300 -0.083 0.000 1.366 90 D CA 0.152 54.019 54.000 -0.222 0.000 0.986 90 D CB 0.816 41.436 40.800 -0.300 0.000 1.420 90 D HN 0.556 nan 8.370 nan 0.000 0.583 91 E N 1.003 121.169 120.200 -0.056 0.000 2.160 91 E HA -0.149 4.201 4.350 0.000 0.000 0.195 91 E C 1.046 177.635 176.600 -0.018 0.000 0.991 91 E CA 1.007 57.394 56.400 -0.022 0.000 0.810 91 E CB 0.003 29.696 29.700 -0.012 0.000 0.742 91 E HN 0.132 nan 8.360 nan 0.000 0.466 92 S N 0.987 116.669 115.700 -0.031 0.000 2.465 92 S HA -0.055 4.415 4.470 0.000 0.000 0.241 92 S C 1.802 176.397 174.600 -0.008 0.000 1.000 92 S CA 0.819 59.007 58.200 -0.021 0.000 0.964 92 S CB -0.260 62.922 63.200 -0.030 0.000 0.763 92 S HN 0.274 nan 8.310 nan 0.000 0.512 93 L N 0.805 122.024 121.223 -0.006 0.000 2.275 93 L HA -0.072 4.268 4.340 0.000 0.000 0.215 93 L C 2.555 179.439 176.870 0.023 0.000 1.119 93 L CA 0.864 55.712 54.840 0.013 0.000 0.790 93 L CB -0.441 41.631 42.059 0.021 0.000 0.919 93 L HN 0.263 nan 8.230 nan 0.000 0.443 94 R N -0.182 120.328 120.500 0.018 0.000 2.080 94 R HA -0.151 4.189 4.340 0.000 0.000 0.236 94 R C 2.460 178.775 176.300 0.025 0.000 1.137 94 R CA 1.722 57.837 56.100 0.025 0.000 0.943 94 R CB -0.619 29.693 30.300 0.020 0.000 0.846 94 R HN 0.235 nan 8.270 nan 0.000 0.431 95 S N 0.413 116.123 115.700 0.016 0.000 2.407 95 S HA -0.242 4.228 4.470 0.000 0.000 0.235 95 S C 1.774 176.384 174.600 0.016 0.000 1.036 95 S CA 1.753 59.960 58.200 0.012 0.000 1.013 95 S CB -0.146 63.058 63.200 0.007 0.000 0.820 95 S HN 0.449 nan 8.310 nan 0.000 0.476 96 E N -0.081 120.134 120.200 0.025 0.000 2.152 96 E HA 0.085 4.435 4.350 0.000 0.000 0.195 96 E C 2.021 178.653 176.600 0.053 0.000 0.934 96 E CA 0.042 56.461 56.400 0.032 0.000 0.869 96 E CB -0.203 29.517 29.700 0.033 0.000 0.842 96 E HN 0.275 nan 8.360 nan 0.000 0.472 97 L N 1.998 123.264 121.223 0.072 0.000 2.042 97 L HA -0.159 4.181 4.340 0.000 0.000 0.210 97 L C 2.257 179.199 176.870 0.119 0.000 1.076 97 L CA 1.783 56.700 54.840 0.127 0.000 0.749 97 L CB -0.336 41.790 42.059 0.113 0.000 0.893 97 L HN 0.046 nan 8.230 nan 0.000 0.432 98 R N -0.447 120.093 120.500 0.066 0.000 2.096 98 R HA -0.171 4.169 4.340 0.000 0.000 0.235 98 R C 2.204 178.496 176.300 -0.013 0.000 1.127 98 R CA 1.608 57.729 56.100 0.035 0.000 0.968 98 R CB -0.399 29.918 30.300 0.027 0.000 0.861 98 R HN 0.401 nan 8.270 nan 0.000 0.440 99 K N 0.432 120.827 120.400 -0.009 0.000 2.107 99 K HA -0.239 4.081 4.320 0.000 0.000 0.211 99 K C 2.162 178.710 176.600 -0.087 0.000 1.049 99 K CA 1.820 58.087 56.287 -0.033 0.000 0.927 99 K CB -0.271 32.221 32.500 -0.013 0.000 0.714 99 K HN 0.215 nan 8.250 nan 0.000 0.452 100 A N 0.128 122.870 122.820 -0.131 0.000 1.855 100 A HA 0.057 4.377 4.320 0.000 0.000 0.215 100 A C 1.588 178.907 177.584 -0.441 0.000 1.191 100 A CA 1.673 53.517 52.037 -0.322 0.000 0.613 100 A CB -0.359 18.347 19.000 -0.491 0.000 0.829 100 A HN 0.466 nan 8.150 nan 0.000 0.442 101 G N -3.090 105.467 108.800 -0.406 0.000 2.189 101 G HA2 -0.083 3.877 3.960 0.000 0.000 0.113 101 G HA3 -0.083 3.877 3.960 0.000 0.000 0.113 101 G C 0.152 174.894 174.900 -0.264 0.000 1.038 101 G CA 0.201 45.130 45.100 -0.285 0.000 0.704 101 G HN 0.248 nan 8.290 nan 0.000 0.490 102 F N 0.152 120.125 119.950 0.039 0.000 2.619 102 F HA 0.223 4.750 4.527 0.000 0.000 0.293 102 F C 2.020 177.914 175.800 0.157 0.000 1.119 102 F CA 0.423 58.463 58.000 0.066 0.000 1.445 102 F CB 0.369 39.393 39.000 0.040 0.000 1.119 102 F HN 0.111 nan 8.300 nan 0.000 0.573 103 V N 0.600 120.686 119.914 0.287 0.000 3.111 103 V HA 0.132 4.252 4.120 0.000 0.000 0.381 103 V C -0.091 176.167 176.094 0.273 0.000 1.387 103 V CA 0.463 62.944 62.300 0.303 0.000 1.550 103 V CB -1.828 30.094 31.823 0.165 0.000 1.305 103 V HN 0.162 nan 8.190 nan 0.000 0.494 104 T N 0.018 114.672 114.554 0.167 0.000 3.041 104 T HA 0.361 4.711 4.350 0.000 0.000 0.321 104 T C 0.127 174.679 174.700 -0.248 0.000 1.184 104 T CA -0.624 61.431 62.100 -0.074 0.000 1.050 104 T CB 2.861 71.710 68.868 -0.031 0.000 1.159 104 T HN 0.408 nan 8.240 nan 0.000 0.469 105 R N 1.295 121.588 120.500 -0.345 0.000 1.575 105 R HA 0.453 4.793 4.340 0.000 0.000 0.094 105 R C -0.708 175.518 176.300 -0.122 0.000 0.590 105 R CA -0.102 55.832 56.100 -0.277 0.000 1.957 105 R CB 0.313 30.467 30.300 -0.243 0.000 0.778 105 R HN 0.685 nan 8.270 nan 0.000 0.730 106 D N -2.082 118.267 120.400 -0.084 0.000 2.785 106 D HA 0.165 4.805 4.640 0.000 0.000 0.239 106 D C -1.045 175.235 176.300 -0.034 0.000 1.142 106 D CA 0.118 54.088 54.000 -0.049 0.000 0.734 106 D CB 1.572 42.351 40.800 -0.035 0.000 1.820 106 D HN 0.558 nan 8.370 nan 0.000 0.461 107 A N 2.627 125.431 122.820 -0.026 0.000 3.951 107 A HA 0.419 4.739 4.320 0.000 0.000 0.167 107 A C 0.791 178.368 177.584 -0.012 0.000 1.664 107 A CA 1.158 53.184 52.037 -0.017 0.000 1.093 107 A CB -0.217 18.775 19.000 -0.015 0.000 1.149 107 A HN 0.774 nan 8.150 nan 0.000 0.424 108 R N -0.813 119.681 120.500 -0.010 0.000 3.932 108 R HA -0.182 4.158 4.340 0.000 0.000 0.318 108 R C 0.188 176.486 176.300 -0.003 0.000 1.219 108 R CA 0.933 57.029 56.100 -0.007 0.000 0.889 108 R CB -1.974 28.321 30.300 -0.008 0.000 1.309 108 R HN 0.764 nan 8.270 nan 0.000 0.537 109 Q N 1.755 121.554 119.800 -0.002 0.000 2.239 109 Q HA 0.110 4.450 4.340 0.000 0.000 0.286 109 Q C 0.011 176.013 176.000 0.002 0.000 1.102 109 Q CA -0.048 55.755 55.803 0.001 0.000 0.936 109 Q CB 0.697 29.436 28.738 0.002 0.000 1.127 109 Q HN 0.125 nan 8.270 nan 0.000 0.380 110 V N 4.550 124.466 119.914 0.004 0.000 2.832 110 V HA -0.186 3.934 4.120 0.000 0.000 0.299 110 V C 0.341 176.437 176.094 0.004 0.000 1.201 110 V CA 1.206 63.508 62.300 0.003 0.000 1.325 110 V CB 0.231 32.057 31.823 0.005 0.000 0.871 110 V HN 0.839 nan 8.190 nan 0.000 0.509 111 E N 4.860 125.062 120.200 0.003 0.000 2.263 111 E HA 0.309 4.659 4.350 0.000 0.000 0.268 111 E C -0.055 176.547 176.600 0.003 0.000 0.884 111 E CA -1.046 55.356 56.400 0.003 0.000 0.766 111 E CB 1.097 30.798 29.700 0.002 0.000 1.196 111 E HN 0.640 nan 8.360 nan 0.000 0.416 112 R N 3.653 124.155 120.500 0.004 0.000 2.481 112 R HA -0.107 4.233 4.340 0.000 0.000 0.291 112 R C -0.727 175.575 176.300 0.003 0.000 0.934 112 R CA 0.351 56.453 56.100 0.003 0.000 1.116 112 R CB 0.059 30.361 30.300 0.004 0.000 0.895 112 R HN 0.496 nan 8.270 nan 0.000 0.410 113 K N 3.685 124.087 120.400 0.002 0.000 2.253 113 K HA -0.009 4.311 4.320 0.000 0.000 0.273 113 K C -0.316 176.286 176.600 0.003 0.000 1.118 113 K CA 0.098 56.386 56.287 0.002 0.000 1.100 113 K CB 0.010 32.511 32.500 0.002 0.000 0.932 113 K HN 0.225 nan 8.250 nan 0.000 0.433 114 K N 2.260 122.662 120.400 0.003 0.000 2.550 114 K HA -0.047 4.273 4.320 0.000 0.000 0.280 114 K C 0.310 176.913 176.600 0.005 0.000 0.987 114 K CA 0.197 56.487 56.287 0.004 0.000 1.048 114 K CB 0.229 32.731 32.500 0.004 0.000 0.879 114 K HN 0.584 nan 8.250 nan 0.000 0.491 115 V N 0.553 120.470 119.914 0.005 0.000 3.237 115 V HA 0.417 4.537 4.120 0.000 0.000 0.305 115 V C 1.363 177.461 176.094 0.007 0.000 1.096 115 V CA 0.109 62.413 62.300 0.006 0.000 1.130 115 V CB 0.484 32.310 31.823 0.006 0.000 1.048 115 V HN 0.972 nan 8.190 nan 0.000 0.484 116 G N 1.455 110.260 108.800 0.008 0.000 2.189 116 G HA2 -0.211 3.749 3.960 0.000 0.000 0.267 116 G HA3 -0.211 3.749 3.960 0.000 0.000 0.267 116 G C -0.143 174.764 174.900 0.012 0.000 0.975 116 G CA 0.903 46.010 45.100 0.011 0.000 0.644 116 G HN 0.984 nan 8.290 nan 0.000 0.537 117 L N -3.542 117.687 121.223 0.009 0.000 2.311 117 L HA 0.732 5.072 4.340 0.000 0.000 0.245 117 L C 1.494 178.366 176.870 0.004 0.000 1.181 117 L CA -1.218 53.627 54.840 0.007 0.000 1.167 117 L CB 0.715 42.778 42.059 0.006 0.000 1.646 117 L HN -0.050 nan 8.230 nan 0.000 0.491 118 R N -0.667 119.833 120.500 0.001 0.000 2.622 118 R HA 0.166 4.506 4.340 0.000 0.000 0.180 118 R C 0.589 176.889 176.300 -0.001 0.000 0.813 118 R CA -0.023 56.077 56.100 -0.001 0.000 1.049 118 R CB 0.433 30.731 30.300 -0.004 0.000 1.438 118 R HN 0.248 nan 8.270 nan 0.000 0.636 119 K N 0.414 120.813 120.400 -0.002 0.000 2.440 119 K HA 0.398 4.718 4.320 0.000 0.000 0.206 119 K C 0.272 176.872 176.600 -0.001 0.000 1.025 119 K CA 0.563 56.849 56.287 -0.002 0.000 1.135 119 K CB 1.494 33.991 32.500 -0.005 0.000 0.856 119 K HN 0.285 nan 8.250 nan 0.000 0.502 120 A N 0.346 123.167 122.820 0.000 0.000 3.413 120 A HA -0.322 3.998 4.320 0.000 0.000 0.268 120 A C 1.399 178.983 177.584 0.001 0.000 1.128 120 A CA 1.987 54.025 52.037 0.001 0.000 1.062 120 A CB -0.921 18.079 19.000 0.002 0.000 1.121 120 A HN 0.268 nan 8.150 nan 0.000 0.895 121 R N -1.423 119.076 120.500 -0.001 0.000 2.428 121 R HA 0.209 4.549 4.340 0.000 0.000 0.193 121 R C 1.032 177.331 176.300 -0.002 0.000 0.852 121 R CA 0.707 56.806 56.100 -0.002 0.000 1.055 121 R CB -0.095 30.203 30.300 -0.003 0.000 1.343 121 R HN 0.642 nan 8.270 nan 0.000 0.655 122 R N 3.057 123.555 120.500 -0.004 0.000 2.297 122 R HA 0.206 4.546 4.340 0.000 0.000 0.308 122 R C -0.310 175.988 176.300 -0.003 0.000 1.029 122 R CA -0.359 55.737 56.100 -0.007 0.000 0.929 122 R CB 0.852 31.145 30.300 -0.012 0.000 1.046 122 R HN 0.032 nan 8.270 nan 0.000 0.461 123 R N 4.587 125.087 120.500 -0.001 0.000 2.459 123 R HA 0.384 4.724 4.340 0.000 0.000 0.281 123 R C -2.229 174.073 176.300 0.003 0.000 1.050 123 R CA -1.838 54.267 56.100 0.008 0.000 1.055 123 R CB 0.624 30.935 30.300 0.019 0.000 1.045 123 R HN 0.403 nan 8.270 nan 0.000 0.495 124 P HA -0.050 nan 4.420 nan 0.000 0.263 124 P C -0.682 176.627 177.300 0.014 0.000 1.276 124 P CA 0.285 63.391 63.100 0.010 0.000 0.986 124 P CB 0.527 32.240 31.700 0.021 0.000 1.105 125 Q N 2.227 122.005 119.800 -0.036 0.000 2.539 125 Q HA 0.099 4.439 4.340 0.000 0.000 0.268 125 Q C 0.335 176.301 176.000 -0.058 0.000 1.109 125 Q CA 0.315 56.048 55.803 -0.117 0.000 0.968 125 Q CB 0.036 28.643 28.738 -0.218 0.000 1.309 125 Q HN 0.491 nan 8.270 nan 0.000 0.497 126 F N -1.715 118.234 119.950 -0.001 0.000 2.425 126 F HA 0.450 4.976 4.527 -0.000 0.000 0.331 126 F C 0.076 175.875 175.800 -0.001 0.000 1.085 126 F CA -1.322 56.677 58.000 -0.001 0.000 1.028 126 F CB 1.061 40.061 39.000 -0.001 0.000 1.177 126 F HN 0.269 nan 8.300 nan 0.000 0.487 127 S N 3.627 119.464 115.700 0.229 0.000 2.498 127 S HA 0.057 4.527 4.470 0.000 0.000 0.281 127 S C 0.266 175.035 174.600 0.281 0.000 1.265 127 S CA -0.624 57.663 58.200 0.144 0.000 1.071 127 S CB -0.109 63.150 63.200 0.099 0.000 0.894 127 S HN 0.788 nan 8.310 nan 0.000 0.491 128 K N 4.890 125.402 120.400 0.187 0.000 2.396 128 K HA -0.207 4.113 4.320 0.000 0.000 0.248 128 K C 0.692 177.443 176.600 0.252 0.000 1.076 128 K CA 0.547 56.980 56.287 0.243 0.000 1.162 128 K CB -0.245 32.320 32.500 0.107 0.000 0.743 128 K HN 0.896 nan 8.250 nan 0.000 0.490 129 R N 0.000 120.674 120.500 0.291 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.127 56.100 0.044 0.000 0.921 129 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535