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 3ogx_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 D N 1.435 121.841 120.400 0.009 0.000 2.654 2 D HA 0.554 5.194 4.640 -0.001 0.000 0.255 2 D C -2.452 173.853 176.300 0.009 0.000 1.101 2 D CA -1.546 52.459 54.000 0.008 0.000 1.116 2 D CB 0.016 40.820 40.800 0.007 0.000 1.348 2 D HN -0.289 nan 8.370 nan 0.000 0.609 3 P HA 0.140 nan 4.420 nan 0.000 0.266 3 P C -2.115 175.193 177.300 0.013 0.000 1.186 3 P CA -0.590 62.515 63.100 0.008 0.000 0.767 3 P CB -0.310 31.392 31.700 0.004 0.000 0.820 4 P HA 0.110 nan 4.420 nan 0.000 0.288 4 P C -0.878 176.440 177.300 0.030 0.000 1.291 4 P CA -0.351 62.763 63.100 0.023 0.000 0.766 4 P CB 0.316 32.028 31.700 0.019 0.000 1.242 5 A N -0.158 122.691 122.820 0.047 0.000 2.409 5 A HA 0.323 4.642 4.320 -0.001 0.000 0.267 5 A C 0.938 178.549 177.584 0.044 0.000 1.127 5 A CA -0.556 51.521 52.037 0.066 0.000 0.795 5 A CB -0.946 18.126 19.000 0.120 0.000 1.061 5 A HN 0.701 nan 8.150 nan 0.000 0.502 6 c N 1.357 119.974 118.600 0.029 0.000 2.665 6 c HA 0.558 5.128 4.570 -0.001 0.000 0.416 6 c C 1.629 175.728 174.090 0.016 0.000 1.305 6 c CA 0.163 56.496 56.329 0.006 0.000 1.903 6 c CB -0.604 41.896 42.510 -0.017 0.000 2.704 6 c HN 2.426 nan 8.230 nan 0.000 0.629 7 G N 1.163 109.960 108.800 -0.005 0.000 2.195 7 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.246 7 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.246 7 G C 0.350 175.238 174.900 -0.020 0.000 0.984 7 G CA 0.403 45.493 45.100 -0.016 0.000 0.633 7 G HN 2.141 nan 8.290 nan 0.000 0.525 8 S N -0.569 115.127 115.700 -0.006 0.000 3.386 8 S HA -0.198 4.271 4.470 -0.001 0.000 0.403 8 S C 0.338 174.920 174.600 -0.030 0.000 0.893 8 S CA 1.151 59.342 58.200 -0.015 0.000 1.336 8 S CB -1.015 62.169 63.200 -0.027 0.000 0.925 8 S HN 1.028 nan 8.310 nan 0.000 0.589 9 I N 1.693 122.267 120.570 0.006 0.000 2.385 9 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 9 I C 0.530 176.641 176.117 -0.011 0.000 0.988 9 I CA -0.658 60.648 61.300 0.010 0.000 1.265 9 I CB 1.418 39.495 38.000 0.128 0.000 1.388 9 I HN 0.212 nan 8.210 nan 0.000 0.480 10 V N 8.359 128.213 119.914 -0.101 0.000 2.439 10 V HA 0.166 4.286 4.120 -0.001 0.000 0.271 10 V C -2.073 174.103 176.094 0.137 0.000 1.040 10 V CA -1.445 60.816 62.300 -0.065 0.000 1.002 10 V CB -0.051 31.565 31.823 -0.345 0.000 1.000 10 V HN 0.581 nan 8.190 nan 0.000 0.477 11 P HA 0.281 nan 4.420 nan 0.000 0.274 11 P C 0.834 178.121 177.300 -0.023 0.000 1.231 11 P CA -0.473 62.672 63.100 0.076 0.000 0.790 11 P CB 0.758 32.471 31.700 0.022 0.000 0.951 12 R N 1.354 121.770 120.500 -0.140 0.000 2.136 12 R HA -0.239 4.101 4.340 -0.001 0.000 0.242 12 R C 2.158 178.043 176.300 -0.692 0.000 1.131 12 R CA 1.950 57.712 56.100 -0.562 0.000 0.937 12 R CB -0.542 29.563 30.300 -0.325 0.000 0.863 12 R HN 0.511 nan 8.270 nan 0.000 0.435 13 R N 0.409 120.712 120.500 -0.329 0.000 2.091 13 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 13 R C 2.312 178.512 176.300 -0.166 0.000 1.136 13 R CA 1.515 57.475 56.100 -0.232 0.000 0.959 13 R CB -0.358 29.868 30.300 -0.123 0.000 0.856 13 R HN 0.443 nan 8.270 nan 0.000 0.437 14 E N 0.546 120.697 120.200 -0.082 0.000 2.204 14 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 14 E C 1.237 177.928 176.600 0.152 0.000 0.990 14 E CA 1.069 57.492 56.400 0.037 0.000 0.821 14 E CB 0.040 29.786 29.700 0.078 0.000 0.750 14 E HN 0.589 nan 8.360 nan 0.000 0.477 15 W N -0.019 121.333 121.300 0.086 0.000 3.239 15 W HA 0.315 4.975 4.660 -0.001 0.000 0.368 15 W C -0.487 176.076 176.519 0.073 0.000 1.154 15 W CA -0.369 57.047 57.345 0.119 0.000 1.860 15 W CB -0.002 29.593 29.460 0.225 0.000 1.094 15 W HN -0.094 nan 8.180 nan 0.000 0.643 16 R N 0.219 120.687 120.500 -0.054 0.000 3.651 16 R HA -0.192 4.148 4.340 -0.001 0.000 0.292 16 R C 0.503 176.655 176.300 -0.247 0.000 1.161 16 R CA 0.906 56.941 56.100 -0.109 0.000 0.787 16 R CB -2.443 27.878 30.300 0.035 0.000 1.249 16 R HN 0.270 nan 8.270 nan 0.000 0.476 17 A N 1.087 123.442 122.820 -0.774 0.000 2.520 17 A HA 0.346 4.666 4.320 -0.001 0.000 0.235 17 A C 0.999 178.370 177.584 -0.355 0.000 1.065 17 A CA -0.018 51.481 52.037 -0.896 0.000 0.764 17 A CB 0.322 18.352 19.000 -1.617 0.000 1.002 17 A HN 0.309 nan 8.150 nan 0.000 0.502 18 L N 1.250 122.378 121.223 -0.158 0.000 2.436 18 L HA 0.424 4.764 4.340 -0.001 0.000 0.265 18 L C 1.125 177.943 176.870 -0.086 0.000 1.168 18 L CA -0.374 54.422 54.840 -0.074 0.000 0.815 18 L CB 0.701 42.760 42.059 -0.001 0.000 1.109 18 L HN 0.841 nan 8.230 nan 0.000 0.462 19 A N 1.979 124.761 122.820 -0.064 0.000 2.498 19 A HA 0.228 4.547 4.320 -0.001 0.000 0.239 19 A C 0.313 177.885 177.584 -0.020 0.000 1.068 19 A CA -0.014 51.991 52.037 -0.054 0.000 0.766 19 A CB 0.412 19.389 19.000 -0.039 0.000 1.003 19 A HN 0.663 nan 8.150 nan 0.000 0.497 20 S N 0.262 115.952 115.700 -0.016 0.000 2.601 20 S HA 0.268 4.737 4.470 -0.001 0.000 0.271 20 S C 0.478 175.084 174.600 0.010 0.000 1.305 20 S CA -0.345 57.862 58.200 0.011 0.000 1.022 20 S CB 0.308 63.513 63.200 0.009 0.000 0.940 20 S HN 0.639 nan 8.310 nan 0.000 0.525 21 E N 1.723 121.936 120.200 0.021 0.000 2.693 21 E HA 0.166 4.516 4.350 -0.001 0.000 0.214 21 E C -0.418 176.189 176.600 0.012 0.000 0.990 21 E CA -0.186 56.223 56.400 0.015 0.000 1.047 21 E CB 0.272 29.985 29.700 0.022 0.000 1.039 21 E HN 0.518 nan 8.360 nan 0.000 0.475 22 c N 0.797 119.403 118.600 0.009 0.000 2.459 22 c HA 0.381 4.950 4.570 -0.001 0.000 0.374 22 c C 1.706 175.795 174.090 -0.002 0.000 1.241 22 c CA -0.478 55.850 56.329 -0.002 0.000 2.352 22 c CB 0.776 43.280 42.510 -0.011 0.000 2.490 22 c HN 0.425 nan 8.230 nan 0.000 0.583 23 R N -0.029 120.468 120.500 -0.006 0.000 2.428 23 R HA 0.117 4.457 4.340 -0.001 0.000 0.193 23 R C 0.014 176.314 176.300 -0.001 0.000 0.852 23 R CA -0.332 55.767 56.100 -0.001 0.000 1.055 23 R CB -0.138 30.162 30.300 -0.001 0.000 1.343 23 R HN 0.709 nan 8.270 nan 0.000 0.655 24 E N 2.866 123.061 120.200 -0.009 0.000 2.765 24 E HA -0.083 4.267 4.350 -0.001 0.000 0.256 24 E C -0.384 176.219 176.600 0.005 0.000 0.935 24 E CA 0.851 57.247 56.400 -0.007 0.000 0.954 24 E CB 0.462 30.149 29.700 -0.022 0.000 0.908 24 E HN 0.053 nan 8.360 nan 0.000 0.500 25 R N 2.882 123.391 120.500 0.016 0.000 2.460 25 R HA 0.394 4.734 4.340 -0.001 0.000 0.303 25 R C -0.085 176.241 176.300 0.044 0.000 0.968 25 R CA -0.766 55.353 56.100 0.033 0.000 0.889 25 R CB 1.171 31.492 30.300 0.035 0.000 1.123 25 R HN 0.356 nan 8.270 nan 0.000 0.455 26 L N 1.098 122.361 121.223 0.067 0.000 2.466 26 L HA 0.250 4.590 4.340 -0.001 0.000 0.257 26 L C 0.666 177.586 176.870 0.083 0.000 1.189 26 L CA -0.231 54.660 54.840 0.086 0.000 0.813 26 L CB 1.005 43.140 42.059 0.127 0.000 1.118 26 L HN 0.677 nan 8.230 nan 0.000 0.471 27 T N -0.993 113.610 114.554 0.082 0.000 3.477 27 T HA 0.310 4.660 4.350 -0.001 0.000 0.347 27 T C 0.049 174.796 174.700 0.079 0.000 1.567 27 T CA -0.903 61.238 62.100 0.069 0.000 1.169 27 T CB -0.359 68.540 68.868 0.052 0.000 1.196 27 T HN 0.564 nan 8.240 nan 0.000 0.768 28 R N 2.163 122.716 120.500 0.088 0.000 2.570 28 R HA 0.313 4.652 4.340 -0.001 0.000 0.277 28 R C -2.322 174.004 176.300 0.044 0.000 1.039 28 R CA -1.071 55.078 56.100 0.081 0.000 1.065 28 R CB -0.293 30.057 30.300 0.083 0.000 0.964 28 R HN 0.226 nan 8.270 nan 0.000 0.428 29 P HA 0.083 nan 4.420 nan 0.000 0.287 29 P C -0.561 176.776 177.300 0.062 0.000 1.294 29 P CA -0.475 62.646 63.100 0.034 0.000 0.776 29 P CB 1.255 32.960 31.700 0.010 0.000 0.889 30 V N 4.218 124.191 119.914 0.099 0.000 3.003 30 V HA 0.198 4.318 4.120 -0.001 0.000 0.305 30 V C 2.029 178.183 176.094 0.099 0.000 1.078 30 V CA -0.261 62.115 62.300 0.128 0.000 1.083 30 V CB 0.795 32.738 31.823 0.200 0.000 1.039 30 V HN 0.598 nan 8.190 nan 0.000 0.481 31 R N 1.113 121.653 120.500 0.067 0.000 2.175 31 R HA 0.161 4.500 4.340 -0.001 0.000 0.202 31 R C -0.053 176.144 176.300 -0.172 0.000 1.018 31 R CA 0.707 56.741 56.100 -0.109 0.000 1.029 31 R CB -0.042 30.078 30.300 -0.301 0.000 0.959 31 R HN 0.624 nan 8.270 nan 0.000 0.480 32 Y N -0.922 119.536 120.300 0.264 0.000 2.528 32 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 32 Y C -0.675 175.391 175.900 0.276 0.000 1.093 32 Y CA -1.172 57.108 58.100 0.300 0.000 1.134 32 Y CB 2.338 41.033 38.460 0.391 0.000 1.253 32 Y HN -0.333 nan 8.280 nan 0.000 0.478 33 V N 2.640 122.822 119.914 0.445 0.000 2.569 33 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 33 V C -1.213 175.030 176.094 0.249 0.000 1.044 33 V CA -0.862 61.624 62.300 0.310 0.000 0.874 33 V CB 1.911 33.900 31.823 0.276 0.000 1.002 33 V HN 0.509 nan 8.190 nan 0.000 0.424 34 V N 5.768 125.794 119.914 0.186 0.000 2.384 34 V HA 0.516 4.635 4.120 -0.001 0.000 0.287 34 V C -0.207 175.937 176.094 0.082 0.000 1.020 34 V CA -0.679 61.687 62.300 0.110 0.000 0.850 34 V CB 1.917 33.811 31.823 0.118 0.000 0.987 34 V HN 0.585 nan 8.190 nan 0.000 0.436 35 V N 4.627 124.602 119.914 0.101 0.000 2.427 35 V HA 0.752 4.872 4.120 -0.001 0.000 0.286 35 V C 0.286 176.448 176.094 0.113 0.000 1.034 35 V CA -0.113 62.261 62.300 0.124 0.000 0.893 35 V CB 1.481 33.386 31.823 0.136 0.000 0.982 35 V HN 1.060 nan 8.190 nan 0.000 0.452 36 S N 2.726 118.495 115.700 0.114 0.000 2.685 36 S HA 0.792 5.262 4.470 -0.001 0.000 0.282 36 S C -1.061 173.691 174.600 0.252 0.000 1.159 36 S CA -0.877 57.410 58.200 0.145 0.000 0.833 36 S CB 2.227 65.430 63.200 0.006 0.000 1.151 36 S HN 0.998 nan 8.310 nan 0.000 0.485 37 H N -1.336 117.865 119.070 0.218 0.000 2.621 37 H HA 0.617 5.173 4.556 -0.001 0.000 0.360 37 H C 1.029 176.459 175.328 0.169 0.000 1.163 37 H CA -0.360 55.840 56.048 0.254 0.000 1.194 37 H CB 0.455 30.443 29.762 0.377 0.000 1.649 37 H HN 0.739 nan 8.280 nan 0.000 0.532 38 T N -1.357 113.296 114.554 0.165 0.000 2.915 38 T HA 0.065 4.415 4.350 -0.001 0.000 0.269 38 T C 1.475 176.169 174.700 -0.010 0.000 1.071 38 T CA 1.289 63.452 62.100 0.105 0.000 1.132 38 T CB -0.709 68.172 68.868 0.022 0.000 0.878 38 T HN 1.487 nan 8.240 nan 0.000 0.479 39 A N 0.201 122.819 122.820 -0.335 0.000 2.899 39 A HA 0.040 4.359 4.320 -0.001 0.000 0.257 39 A C 0.958 178.391 177.584 -0.251 0.000 1.335 39 A CA 1.178 52.943 52.037 -0.454 0.000 0.924 39 A CB -2.210 16.665 19.000 -0.208 0.000 1.105 39 A HN 1.241 nan 8.150 nan 0.000 0.765 40 G N -0.985 107.691 108.800 -0.208 0.000 2.736 40 G HA2 0.636 4.596 3.960 -0.001 0.000 0.229 40 G HA3 0.636 4.596 3.960 -0.001 0.000 0.229 40 G C 0.187 174.955 174.900 -0.220 0.000 1.380 40 G CA 0.342 45.329 45.100 -0.188 0.000 1.040 40 G HN 1.044 nan 8.290 nan 0.000 0.568 41 S N -0.477 115.087 115.700 -0.226 0.000 2.592 41 S HA 0.411 4.881 4.470 -0.001 0.000 0.271 41 S C -0.278 174.158 174.600 -0.273 0.000 1.326 41 S CA -0.472 57.533 58.200 -0.327 0.000 1.024 41 S CB 0.729 63.760 63.200 -0.281 0.000 0.921 41 S HN 0.732 nan 8.310 nan 0.000 0.527 42 H N -1.438 117.556 119.070 -0.127 0.000 2.499 42 H HA 0.770 5.326 4.556 -0.001 0.000 0.352 42 H C 0.087 175.381 175.328 -0.056 0.000 1.237 42 H CA -1.208 54.795 56.048 -0.076 0.000 1.343 42 H CB 0.312 30.048 29.762 -0.043 0.000 1.578 42 H HN 0.813 nan 8.280 nan 0.000 0.577 43 c N 0.004 118.664 118.600 0.100 0.000 3.171 43 c HA 0.561 5.130 4.570 -0.001 0.000 0.308 43 c C -0.570 173.570 174.090 0.084 0.000 1.334 43 c CA -0.627 55.724 56.329 0.037 0.000 1.473 43 c CB 1.900 44.384 42.510 -0.044 0.000 1.866 43 c HN 1.080 nan 8.230 nan 0.000 0.465 44 D N -0.561 119.881 120.400 0.070 0.000 2.602 44 D HA 0.230 4.869 4.640 -0.001 0.000 0.265 44 D C 0.084 176.425 176.300 0.069 0.000 1.454 44 D CA 0.315 54.363 54.000 0.080 0.000 0.795 44 D CB -0.157 40.694 40.800 0.086 0.000 1.140 44 D HN 0.981 nan 8.370 nan 0.000 0.486 45 T N -4.161 110.430 114.554 0.062 0.000 2.901 45 T HA 0.543 4.893 4.350 -0.001 0.000 0.293 45 T C -2.361 172.391 174.700 0.088 0.000 1.084 45 T CA -1.843 60.297 62.100 0.066 0.000 1.008 45 T CB 2.477 71.375 68.868 0.051 0.000 1.170 45 T HN -0.423 nan 8.240 nan 0.000 0.509 46 P HA -0.009 nan 4.420 nan 0.000 0.216 46 P C 1.587 178.968 177.300 0.136 0.000 1.150 46 P CA 1.522 64.713 63.100 0.153 0.000 0.837 46 P CB -0.185 31.585 31.700 0.118 0.000 0.786 47 A N 0.220 123.094 122.820 0.088 0.000 1.835 47 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 47 A C 2.459 180.070 177.584 0.045 0.000 1.199 47 A CA 2.598 54.677 52.037 0.070 0.000 0.615 47 A CB -1.760 17.270 19.000 0.051 0.000 0.838 47 A HN 0.307 nan 8.150 nan 0.000 0.444 48 S N -0.562 115.154 115.700 0.025 0.000 2.372 48 S HA -0.286 4.183 4.470 -0.001 0.000 0.227 48 S C 1.929 176.499 174.600 -0.051 0.000 1.044 48 S CA 1.863 60.059 58.200 -0.007 0.000 1.050 48 S CB -1.507 61.691 63.200 -0.003 0.000 0.901 48 S HN 0.570 nan 8.310 nan 0.000 0.447 49 c N 1.825 120.388 118.600 -0.062 0.000 2.446 49 c HA 0.365 4.934 4.570 -0.001 0.000 0.279 49 c C 3.274 177.147 174.090 -0.362 0.000 1.366 49 c CA 0.193 56.381 56.329 -0.235 0.000 1.763 49 c CB -1.803 40.557 42.510 -0.250 0.000 1.929 49 c HN 0.785 nan 8.230 nan 0.000 0.509 50 A N 0.100 122.878 122.820 -0.071 0.000 1.873 50 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 50 A C 2.087 179.669 177.584 -0.003 0.000 1.186 50 A CA 1.928 54.004 52.037 0.065 0.000 0.616 50 A CB -0.713 18.436 19.000 0.248 0.000 0.823 50 A HN 0.521 nan 8.150 nan 0.000 0.442 51 Q N -0.756 119.045 119.800 0.001 0.000 2.181 51 Q HA -0.233 4.106 4.340 -0.001 0.000 0.205 51 Q C 2.087 178.045 176.000 -0.069 0.000 0.980 51 Q CA 2.255 58.057 55.803 -0.001 0.000 0.862 51 Q CB -0.326 28.411 28.738 -0.003 0.000 0.905 51 Q HN 0.621 nan 8.270 nan 0.000 0.429 52 Q N -0.815 118.890 119.800 -0.158 0.000 2.123 52 Q HA 0.114 4.454 4.340 -0.001 0.000 0.199 52 Q C 1.796 177.627 176.000 -0.282 0.000 0.966 52 Q CA 1.612 57.295 55.803 -0.200 0.000 0.845 52 Q CB -0.574 28.033 28.738 -0.218 0.000 0.907 52 Q HN 0.433 nan 8.270 nan 0.000 0.439 53 A N 0.018 122.561 122.820 -0.462 0.000 1.930 53 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 53 A C 2.048 179.323 177.584 -0.514 0.000 1.175 53 A CA 1.503 53.095 52.037 -0.742 0.000 0.627 53 A CB -0.516 17.651 19.000 -1.389 0.000 0.815 53 A HN 0.475 nan 8.150 nan 0.000 0.443 54 Q N -0.545 119.181 119.800 -0.123 0.000 2.084 54 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 54 Q C 1.874 177.933 176.000 0.098 0.000 0.978 54 Q CA 1.614 57.558 55.803 0.235 0.000 0.844 54 Q CB -0.165 28.715 28.738 0.237 0.000 0.898 54 Q HN 0.669 nan 8.270 nan 0.000 0.426 55 N N -0.247 118.451 118.700 -0.003 0.000 2.039 55 N HA -0.145 4.594 4.740 -0.001 0.000 0.193 55 N C 1.781 177.283 175.510 -0.014 0.000 1.044 55 N CA 1.201 54.245 53.050 -0.011 0.000 0.847 55 N CB -0.578 37.876 38.487 -0.056 0.000 1.030 55 N HN 0.016 nan 8.380 nan 0.000 0.422 56 V N 1.344 121.204 119.914 -0.090 0.000 2.392 56 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 56 V C 2.498 178.479 176.094 -0.189 0.000 1.059 56 V CA 1.644 63.859 62.300 -0.141 0.000 1.051 56 V CB -0.582 31.141 31.823 -0.166 0.000 0.658 56 V HN 0.427 nan 8.190 nan 0.000 0.455 57 Q N -0.300 119.462 119.800 -0.062 0.000 2.020 57 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 57 Q C 2.520 178.575 176.000 0.091 0.000 0.982 57 Q CA 2.124 57.967 55.803 0.066 0.000 0.838 57 Q CB -0.297 28.622 28.738 0.302 0.000 0.899 57 Q HN 0.583 nan 8.270 nan 0.000 0.423 58 S N -0.596 115.164 115.700 0.101 0.000 2.380 58 S HA -0.243 4.226 4.470 -0.001 0.000 0.229 58 S C 1.771 176.403 174.600 0.054 0.000 1.043 58 S CA 1.560 59.808 58.200 0.080 0.000 1.038 58 S CB -0.595 62.653 63.200 0.081 0.000 0.872 58 S HN 0.619 nan 8.310 nan 0.000 0.456 59 Y N 1.706 121.987 120.300 -0.032 0.000 2.070 59 Y HA -0.176 4.373 4.550 -0.001 0.000 0.280 59 Y C 2.259 178.148 175.900 -0.019 0.000 1.148 59 Y CA 2.313 60.393 58.100 -0.034 0.000 1.125 59 Y CB -1.140 37.298 38.460 -0.037 0.000 0.975 59 Y HN 0.529 nan 8.280 nan 0.000 0.492 60 H N -1.900 117.023 119.070 -0.246 0.000 2.387 60 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 60 H C 2.128 177.259 175.328 -0.328 0.000 1.099 60 H CA 1.295 57.089 56.048 -0.422 0.000 1.315 60 H CB 0.078 29.846 29.762 0.010 0.000 1.380 60 H HN 0.269 nan 8.280 nan 0.000 0.513 61 V N 0.222 120.140 119.914 0.007 0.000 2.403 61 V HA -0.103 4.016 4.120 -0.001 0.000 0.239 61 V C 2.286 178.337 176.094 -0.071 0.000 1.041 61 V CA 1.031 63.341 62.300 0.017 0.000 1.051 61 V CB -0.295 31.577 31.823 0.081 0.000 0.704 61 V HN 0.205 nan 8.190 nan 0.000 0.472 62 R N 0.530 120.987 120.500 -0.072 0.000 2.105 62 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 62 R C 2.041 178.250 176.300 -0.152 0.000 1.135 62 R CA 1.873 57.925 56.100 -0.080 0.000 0.967 62 R CB -0.154 30.120 30.300 -0.043 0.000 0.861 62 R HN 0.560 nan 8.270 nan 0.000 0.442 63 N N -0.466 118.061 118.700 -0.289 0.000 2.499 63 N HA 0.016 4.756 4.740 -0.001 0.000 0.182 63 N C 1.256 176.490 175.510 -0.460 0.000 1.034 63 N CA 0.683 53.504 53.050 -0.382 0.000 0.882 63 N CB 0.299 38.466 38.487 -0.533 0.000 1.125 63 N HN 0.143 nan 8.380 nan 0.000 0.436 64 L N 0.512 121.338 121.223 -0.663 0.000 2.629 64 L HA 0.266 4.606 4.340 -0.001 0.000 0.230 64 L C 1.086 177.665 176.870 -0.485 0.000 1.151 64 L CA 0.015 54.400 54.840 -0.757 0.000 0.924 64 L CB -0.279 40.886 42.059 -1.491 0.000 1.137 64 L HN 0.211 nan 8.230 nan 0.000 0.457 65 G N -1.052 107.609 108.800 -0.233 0.000 2.196 65 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.268 65 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.268 65 G C 0.062 175.062 174.900 0.166 0.000 0.975 65 G CA -0.123 44.968 45.100 -0.016 0.000 0.648 65 G HN 0.239 nan 8.290 nan 0.000 0.538 66 W N 0.344 121.608 121.300 -0.060 0.000 2.209 66 W HA 0.369 5.029 4.660 -0.001 0.000 0.344 66 W C 2.055 178.566 176.519 -0.014 0.000 1.285 66 W CA -0.713 56.607 57.345 -0.042 0.000 1.267 66 W CB -0.515 28.912 29.460 -0.055 0.000 1.167 66 W HN 0.553 nan 8.180 nan 0.000 0.574 67 c N -0.945 117.770 118.600 0.192 0.000 2.432 67 c HA -0.010 4.559 4.570 -0.001 0.000 0.282 67 c C 0.476 174.632 174.090 0.109 0.000 1.388 67 c CA 0.947 57.337 56.329 0.101 0.000 1.777 67 c CB -1.162 41.370 42.510 0.038 0.000 1.882 67 c HN 0.628 nan 8.230 nan 0.000 0.520 68 D N -1.952 118.546 120.400 0.164 0.000 2.725 68 D HA 0.251 4.890 4.640 -0.001 0.000 0.292 68 D C -0.958 175.505 176.300 0.272 0.000 1.288 68 D CA -0.340 53.762 54.000 0.169 0.000 0.784 68 D CB 1.366 42.227 40.800 0.100 0.000 1.308 68 D HN 0.129 nan 8.370 nan 0.000 0.429 69 V N 1.960 122.039 119.914 0.275 0.000 2.720 69 V HA 0.374 4.494 4.120 -0.001 0.000 0.307 69 V C 1.613 177.898 176.094 0.318 0.000 1.071 69 V CA 1.520 64.021 62.300 0.334 0.000 1.199 69 V CB 0.679 32.653 31.823 0.251 0.000 0.900 69 V HN 0.700 nan 8.190 nan 0.000 0.494 70 G N 5.780 114.885 108.800 0.508 0.000 2.545 70 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 70 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 70 G C 0.277 175.147 174.900 -0.049 0.000 1.218 70 G CA 1.081 46.209 45.100 0.046 0.000 0.787 70 G HN 0.798 nan 8.290 nan 0.000 0.571 71 Y N 0.948 121.377 120.300 0.214 0.000 2.652 71 Y HA 0.058 4.607 4.550 -0.001 0.000 0.344 71 Y C 1.807 177.649 175.900 -0.098 0.000 1.254 71 Y CA -0.012 58.107 58.100 0.032 0.000 1.480 71 Y CB 0.216 38.673 38.460 -0.004 0.000 1.345 71 Y HN 0.027 nan 8.280 nan 0.000 0.617 72 N N 0.743 119.417 118.700 -0.043 0.000 2.207 72 N HA -0.023 4.717 4.740 -0.001 0.000 0.182 72 N C -0.635 174.407 175.510 -0.781 0.000 1.020 72 N CA 1.147 53.978 53.050 -0.365 0.000 0.858 72 N CB 0.040 38.381 38.487 -0.242 0.000 0.991 72 N HN 0.438 nan 8.380 nan 0.000 0.427 73 F N -0.337 119.531 119.950 -0.135 0.000 2.619 73 F HA 0.469 4.996 4.527 -0.001 0.000 0.308 73 F C -0.720 174.982 175.800 -0.164 0.000 1.097 73 F CA -0.847 57.057 58.000 -0.159 0.000 0.953 73 F CB 1.521 40.359 39.000 -0.271 0.000 1.287 73 F HN -0.320 nan 8.300 nan 0.000 0.446 74 L N 4.057 125.313 121.223 0.056 0.000 2.342 74 L HA 0.651 4.990 4.340 -0.001 0.000 0.271 74 L C -0.920 175.916 176.870 -0.058 0.000 1.008 74 L CA -0.657 54.122 54.840 -0.102 0.000 0.818 74 L CB 1.774 43.743 42.059 -0.150 0.000 1.296 74 L HN 0.324 nan 8.230 nan 0.000 0.427 75 I N 1.241 121.678 120.570 -0.221 0.000 2.433 75 I HA 0.557 4.726 4.170 -0.001 0.000 0.292 75 I C 0.443 176.509 176.117 -0.085 0.000 1.001 75 I CA -0.317 60.854 61.300 -0.214 0.000 1.119 75 I CB 1.396 38.980 38.000 -0.694 0.000 1.289 75 I HN 0.632 nan 8.210 nan 0.000 0.438 76 G N 3.473 112.322 108.800 0.082 0.000 2.461 76 G HA2 0.397 4.357 3.960 -0.001 0.000 0.329 76 G HA3 0.397 4.357 3.960 -0.001 0.000 0.329 76 G C 0.285 175.255 174.900 0.118 0.000 1.170 76 G CA -0.323 44.816 45.100 0.065 0.000 0.935 76 G HN 0.711 nan 8.290 nan 0.000 0.492 77 E N -0.318 119.961 120.200 0.130 0.000 2.478 77 E HA -0.090 4.260 4.350 -0.001 0.000 0.198 77 E C 1.149 177.813 176.600 0.108 0.000 1.046 77 E CA 0.739 57.221 56.400 0.137 0.000 0.870 77 E CB 0.294 30.084 29.700 0.149 0.000 0.818 77 E HN 0.643 nan 8.360 nan 0.000 0.527 78 D N -0.660 119.809 120.400 0.114 0.000 2.363 78 D HA -0.022 4.618 4.640 -0.001 0.000 0.220 78 D C 1.284 177.639 176.300 0.093 0.000 0.994 78 D CA 0.760 54.822 54.000 0.104 0.000 0.890 78 D CB -0.081 40.795 40.800 0.127 0.000 0.906 78 D HN 0.133 nan 8.370 nan 0.000 0.530 79 G N -0.198 108.661 108.800 0.098 0.000 2.136 79 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.242 79 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.242 79 G C -0.030 174.897 174.900 0.045 0.000 0.989 79 G CA 0.350 45.490 45.100 0.068 0.000 0.682 79 G HN 0.406 nan 8.290 nan 0.000 0.522 80 L N -0.415 120.855 121.223 0.078 0.000 2.358 80 L HA 0.755 5.094 4.340 -0.001 0.000 0.268 80 L C 0.510 177.354 176.870 -0.042 0.000 1.032 80 L CA -1.355 53.469 54.840 -0.026 0.000 0.805 80 L CB 1.841 43.832 42.059 -0.114 0.000 1.253 80 L HN -0.083 nan 8.230 nan 0.000 0.452 81 V N 0.987 120.798 119.914 -0.173 0.000 2.435 81 V HA 0.312 4.432 4.120 -0.001 0.000 0.290 81 V C -0.959 174.989 176.094 -0.244 0.000 1.030 81 V CA -0.476 61.763 62.300 -0.101 0.000 0.881 81 V CB 1.375 33.148 31.823 -0.084 0.000 0.983 81 V HN 0.379 nan 8.190 nan 0.000 0.445 82 Y N 2.427 122.724 120.300 -0.006 0.000 2.335 82 Y HA 0.339 4.888 4.550 -0.000 0.000 0.339 82 Y C 0.678 176.652 175.900 0.123 0.000 0.987 82 Y CA -0.395 57.702 58.100 -0.005 0.000 1.140 82 Y CB 1.076 39.351 38.460 -0.309 0.000 1.173 82 Y HN 0.609 nan 8.280 nan 0.000 0.486 83 E N 2.428 122.839 120.200 0.352 0.000 2.366 83 E HA 0.193 4.543 4.350 -0.001 0.000 0.266 83 E C 0.123 176.906 176.600 0.305 0.000 1.015 83 E CA 0.142 56.702 56.400 0.267 0.000 0.906 83 E CB 0.681 30.522 29.700 0.234 0.000 0.979 83 E HN 0.971 nan 8.360 nan 0.000 0.443 84 G N 3.923 112.686 108.800 -0.061 0.000 3.374 84 G HA2 0.045 4.005 3.960 -0.001 0.000 0.200 84 G HA3 0.045 4.005 3.960 -0.001 0.000 0.200 84 G C 0.747 175.594 174.900 -0.087 0.000 1.801 84 G CA -0.294 44.826 45.100 0.033 0.000 0.842 84 G HN 0.533 nan 8.290 nan 0.000 0.688 85 R N 0.234 120.626 120.500 -0.181 0.000 2.236 85 R HA 0.248 4.588 4.340 -0.001 0.000 0.208 85 R C 1.331 177.466 176.300 -0.276 0.000 1.036 85 R CA 0.717 56.725 56.100 -0.154 0.000 1.001 85 R CB -0.205 30.045 30.300 -0.084 0.000 0.896 85 R HN 0.783 nan 8.270 nan 0.000 0.464 86 G N -0.194 108.217 108.800 -0.648 0.000 2.587 86 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.212 86 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.212 86 G C -0.046 174.521 174.900 -0.555 0.000 1.327 86 G CA -0.141 44.523 45.100 -0.727 0.000 0.898 86 G HN 0.338 nan 8.290 nan 0.000 0.551 87 W N 0.312 121.661 121.300 0.081 0.000 2.494 87 W HA 0.130 4.790 4.660 -0.000 0.000 0.286 87 W C 2.623 179.201 176.519 0.098 0.000 1.218 87 W CA 0.869 58.322 57.345 0.181 0.000 1.313 87 W CB -0.091 29.486 29.460 0.196 0.000 1.105 87 W HN 0.472 nan 8.180 nan 0.000 0.561 88 N N 0.373 119.229 118.700 0.259 0.000 2.300 88 N HA -0.019 4.720 4.740 -0.001 0.000 0.179 88 N C 0.516 176.085 175.510 0.099 0.000 1.016 88 N CA 0.863 54.012 53.050 0.165 0.000 0.876 88 N CB -0.134 38.432 38.487 0.132 0.000 0.979 88 N HN -0.018 nan 8.380 nan 0.000 0.432 89 I N 1.878 122.481 120.570 0.056 0.000 2.342 89 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 89 I C 0.906 177.042 176.117 0.032 0.000 1.010 89 I CA -0.802 60.516 61.300 0.030 0.000 1.308 89 I CB 0.717 38.718 38.000 0.001 0.000 1.400 89 I HN -0.077 nan 8.210 nan 0.000 0.488 90 K N 3.902 124.319 120.400 0.029 0.000 2.550 90 K HA 0.096 4.416 4.320 -0.001 0.000 0.280 90 K C 0.515 177.115 176.600 0.001 0.000 0.987 90 K CA 0.268 56.570 56.287 0.025 0.000 1.048 90 K CB 0.577 33.070 32.500 -0.011 0.000 0.879 90 K HN 0.922 nan 8.250 nan 0.000 0.491 91 G N 1.506 110.334 108.800 0.047 0.000 2.531 91 G HA2 0.598 4.558 3.960 -0.001 0.000 0.281 91 G HA3 0.598 4.558 3.960 -0.001 0.000 0.281 91 G C -1.150 173.657 174.900 -0.156 0.000 1.382 91 G CA -0.288 44.850 45.100 0.062 0.000 1.045 91 G HN 0.701 nan 8.290 nan 0.000 0.533 92 A N -0.793 121.904 122.820 -0.205 0.000 3.007 92 A HA 0.609 4.929 4.320 -0.001 0.000 0.314 92 A C -0.265 177.110 177.584 -0.349 0.000 1.153 92 A CA -0.075 51.664 52.037 -0.497 0.000 0.780 92 A CB -0.153 18.276 19.000 -0.952 0.000 1.258 92 A HN 1.092 nan 8.150 nan 0.000 0.460 93 H N -2.260 116.720 119.070 -0.150 0.000 3.935 93 H HA 0.574 5.130 4.556 -0.001 0.000 0.264 93 H C 0.550 175.872 175.328 -0.009 0.000 1.148 93 H CA 0.679 56.695 56.048 -0.054 0.000 1.177 93 H CB 0.566 30.373 29.762 0.075 0.000 1.511 93 H HN 0.632 nan 8.280 nan 0.000 0.745 94 A N 0.798 123.483 122.820 -0.225 0.000 2.622 94 A HA 0.698 5.018 4.320 -0.001 0.000 0.283 94 A C 1.059 178.700 177.584 0.095 0.000 0.998 94 A CA 0.208 52.268 52.037 0.039 0.000 0.985 94 A CB -0.233 18.809 19.000 0.069 0.000 1.236 94 A HN 1.068 nan 8.150 nan 0.000 0.559 95 G N 0.250 109.052 108.800 0.004 0.000 2.757 95 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.638 95 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.638 95 G C -1.495 173.404 174.900 -0.002 0.000 1.344 95 G CA -0.246 44.872 45.100 0.030 0.000 0.855 95 G HN 0.094 nan 8.290 nan 0.000 0.537 96 P HA -0.149 nan 4.420 nan 0.000 0.213 96 P C 1.978 179.240 177.300 -0.063 0.000 1.170 96 P CA 2.919 65.994 63.100 -0.043 0.000 0.902 96 P CB -0.413 31.265 31.700 -0.035 0.000 0.789 97 T N -1.191 113.316 114.554 -0.078 0.000 2.635 97 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 97 T C 1.523 176.011 174.700 -0.354 0.000 1.040 97 T CA 1.927 63.865 62.100 -0.270 0.000 1.156 97 T CB -0.946 67.686 68.868 -0.394 0.000 0.863 97 T HN 0.250 nan 8.240 nan 0.000 0.430 98 W N 1.132 122.392 121.300 -0.066 0.000 2.872 98 W HA 0.313 4.973 4.660 -0.001 0.000 0.266 98 W C 2.172 178.641 176.519 -0.084 0.000 1.276 98 W CA -0.674 56.634 57.345 -0.061 0.000 1.471 98 W CB -0.393 29.037 29.460 -0.051 0.000 1.071 98 W HN 0.106 nan 8.180 nan 0.000 0.619 99 N N 1.091 119.801 118.700 0.016 0.000 2.149 99 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 99 N C -1.050 174.455 175.510 -0.008 0.000 1.019 99 N CA 1.520 54.482 53.050 -0.147 0.000 0.857 99 N CB -1.802 36.546 38.487 -0.230 0.000 0.997 99 N HN 0.148 nan 8.380 nan 0.000 0.426 100 P HA 0.058 nan 4.420 nan 0.000 0.231 100 P C 1.197 178.551 177.300 0.091 0.000 1.168 100 P CA 0.724 63.844 63.100 0.033 0.000 0.779 100 P CB -0.067 31.629 31.700 -0.006 0.000 0.844 101 I N -4.189 116.466 120.570 0.142 0.000 4.009 101 I HA 0.363 4.533 4.170 -0.001 0.000 0.331 101 I C -0.186 176.148 176.117 0.362 0.000 1.462 101 I CA -0.393 61.037 61.300 0.216 0.000 1.117 101 I CB 0.248 38.356 38.000 0.180 0.000 1.091 101 I HN -0.172 nan 8.210 nan 0.000 0.410 102 S N 0.491 116.416 115.700 0.374 0.000 2.651 102 S HA 0.676 5.146 4.470 -0.001 0.000 0.279 102 S C -0.919 173.915 174.600 0.391 0.000 1.148 102 S CA -0.782 57.683 58.200 0.442 0.000 0.837 102 S CB 2.519 66.046 63.200 0.544 0.000 1.138 102 S HN 0.080 nan 8.310 nan 0.000 0.478 103 I N 1.292 122.066 120.570 0.340 0.000 2.412 103 I HA 0.560 4.730 4.170 -0.001 0.000 0.296 103 I C 0.658 176.825 176.117 0.083 0.000 0.987 103 I CA -0.250 61.200 61.300 0.249 0.000 1.180 103 I CB 1.272 39.432 38.000 0.267 0.000 1.340 103 I HN 1.032 nan 8.210 nan 0.000 0.455 104 G N 7.115 115.744 108.800 -0.285 0.000 2.422 104 G HA2 0.675 4.634 3.960 -0.001 0.000 0.317 104 G HA3 0.675 4.634 3.960 -0.001 0.000 0.317 104 G C -0.644 174.095 174.900 -0.268 0.000 1.210 104 G CA -0.379 44.266 45.100 -0.758 0.000 0.930 104 G HN 0.555 nan 8.290 nan 0.000 0.468 105 I N -0.212 120.282 120.570 -0.126 0.000 2.441 105 I HA 0.789 4.958 4.170 -0.001 0.000 0.295 105 I C -0.200 175.807 176.117 -0.183 0.000 0.994 105 I CA -0.885 60.361 61.300 -0.090 0.000 1.144 105 I CB 2.525 40.498 38.000 -0.045 0.000 1.314 105 I HN 0.284 nan 8.210 nan 0.000 0.445 106 S N 4.837 120.323 115.700 -0.358 0.000 2.532 106 S HA 0.638 5.107 4.470 -0.001 0.000 0.299 106 S C -0.905 173.529 174.600 -0.278 0.000 1.105 106 S CA -0.488 57.465 58.200 -0.412 0.000 1.018 106 S CB 0.744 63.225 63.200 -1.198 0.000 1.021 106 S HN 0.449 nan 8.310 nan 0.000 0.483 107 F N 3.936 123.844 119.950 -0.069 0.000 2.420 107 F HA 0.370 4.896 4.527 -0.001 0.000 0.352 107 F C 0.993 176.896 175.800 0.173 0.000 1.108 107 F CA -0.413 57.611 58.000 0.040 0.000 1.162 107 F CB 0.897 39.876 39.000 -0.035 0.000 1.118 107 F HN 0.315 nan 8.300 nan 0.000 0.510 108 M N 4.495 124.238 119.600 0.238 0.000 2.383 108 M HA 0.412 4.892 4.480 -0.001 0.000 0.337 108 M C 0.402 176.841 176.300 0.233 0.000 1.422 108 M CA 0.088 55.469 55.300 0.135 0.000 1.333 108 M CB -0.481 32.092 32.600 -0.045 0.000 1.488 108 M HN 0.843 nan 8.290 nan 0.000 0.454 109 G N 2.098 110.951 108.800 0.090 0.000 2.356 109 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.300 109 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.300 109 G C -2.043 172.499 174.900 -0.596 0.000 1.331 109 G CA -0.921 44.049 45.100 -0.216 0.000 0.905 109 G HN 0.537 nan 8.290 nan 0.000 0.587 110 N N -0.385 117.912 118.700 -0.672 0.000 2.424 110 N HA 0.497 5.236 4.740 -0.001 0.000 0.271 110 N C -0.965 174.191 175.510 -0.590 0.000 0.985 110 N CA -0.557 52.129 53.050 -0.608 0.000 0.921 110 N CB 0.999 39.290 38.487 -0.326 0.000 1.149 110 N HN 0.436 nan 8.380 nan 0.000 0.492 111 Y N 3.058 123.558 120.300 0.334 0.000 2.751 111 Y HA 0.271 4.821 4.550 -0.000 0.000 0.289 111 Y C 1.521 177.486 175.900 0.109 0.000 1.110 111 Y CA -0.421 57.773 58.100 0.157 0.000 1.251 111 Y CB 0.356 38.861 38.460 0.076 0.000 1.178 111 Y HN 0.441 nan 8.280 nan 0.000 0.540 112 M N -0.094 119.612 119.600 0.176 0.000 2.156 112 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 112 M C 0.490 176.828 176.300 0.064 0.000 1.067 112 M CA 1.812 57.175 55.300 0.106 0.000 1.131 112 M CB -0.511 32.143 32.600 0.089 0.000 1.368 112 M HN 0.437 nan 8.290 nan 0.000 0.416 113 N N -1.109 117.619 118.700 0.047 0.000 2.170 113 N HA 0.158 4.897 4.740 -0.001 0.000 0.222 113 N C -0.585 174.943 175.510 0.030 0.000 1.218 113 N CA -0.127 52.941 53.050 0.030 0.000 0.889 113 N CB 1.010 39.506 38.487 0.014 0.000 1.083 113 N HN 0.116 nan 8.380 nan 0.000 0.520 114 R N 0.734 121.268 120.500 0.056 0.000 2.686 114 R HA 0.555 4.895 4.340 -0.001 0.000 0.286 114 R C -1.010 175.394 176.300 0.174 0.000 0.969 114 R CA -0.859 55.281 56.100 0.067 0.000 0.898 114 R CB 2.352 32.643 30.300 -0.015 0.000 1.183 114 R HN -0.164 nan 8.270 nan 0.000 0.456 115 V N 2.473 122.440 119.914 0.089 0.000 2.532 115 V HA 0.433 4.553 4.120 -0.001 0.000 0.295 115 V C -1.805 174.300 176.094 0.018 0.000 1.041 115 V CA -1.852 60.463 62.300 0.024 0.000 0.926 115 V CB 1.313 33.123 31.823 -0.021 0.000 0.992 115 V HN 0.714 nan 8.190 nan 0.000 0.457 116 P HA 0.382 nan 4.420 nan 0.000 0.282 116 P C -2.757 174.520 177.300 -0.039 0.000 1.259 116 P CA -1.987 61.041 63.100 -0.120 0.000 0.826 116 P CB 0.535 31.953 31.700 -0.470 0.000 1.064 117 P HA 0.070 nan 4.420 nan 0.000 0.266 117 P C -2.042 175.284 177.300 0.043 0.000 1.195 117 P CA -0.957 62.162 63.100 0.033 0.000 0.768 117 P CB -0.494 31.235 31.700 0.048 0.000 0.838 118 P HA -0.187 nan 4.420 nan 0.000 0.216 118 P C 1.619 178.951 177.300 0.053 0.000 1.150 118 P CA 1.746 64.872 63.100 0.042 0.000 0.843 118 P CB -0.228 31.487 31.700 0.025 0.000 0.787 119 R N -0.299 120.229 120.500 0.048 0.000 2.159 119 R HA -0.058 4.282 4.340 -0.001 0.000 0.237 119 R C 1.980 178.320 176.300 0.067 0.000 1.131 119 R CA 1.674 57.801 56.100 0.045 0.000 0.982 119 R CB -1.312 29.013 30.300 0.040 0.000 0.868 119 R HN 0.079 nan 8.270 nan 0.000 0.453 120 A N 2.040 124.923 122.820 0.105 0.000 1.898 120 A HA 0.064 4.384 4.320 -0.001 0.000 0.214 120 A C 2.319 180.052 177.584 0.249 0.000 1.183 120 A CA 0.785 52.921 52.037 0.164 0.000 0.622 120 A CB -0.352 18.788 19.000 0.233 0.000 0.824 120 A HN 0.268 nan 8.150 nan 0.000 0.444 121 L N -1.008 120.361 121.223 0.244 0.000 2.131 121 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 121 L C 2.825 179.779 176.870 0.141 0.000 1.092 121 L CA 1.262 56.276 54.840 0.291 0.000 0.759 121 L CB -0.595 41.596 42.059 0.219 0.000 0.903 121 L HN 0.391 nan 8.230 nan 0.000 0.435 122 R N 0.145 120.683 120.500 0.063 0.000 2.062 122 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 122 R C 2.496 178.784 176.300 -0.021 0.000 1.136 122 R CA 1.318 57.414 56.100 -0.007 0.000 0.948 122 R CB -0.424 29.870 30.300 -0.009 0.000 0.845 122 R HN 0.314 nan 8.270 nan 0.000 0.430 123 A N 1.196 124.014 122.820 -0.004 0.000 1.978 123 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 123 A C 2.304 179.853 177.584 -0.058 0.000 1.170 123 A CA 1.813 53.827 52.037 -0.037 0.000 0.636 123 A CB -0.573 18.404 19.000 -0.038 0.000 0.810 123 A HN 0.446 nan 8.150 nan 0.000 0.448 124 A N -0.339 122.474 122.820 -0.011 0.000 1.845 124 A HA -0.211 4.109 4.320 -0.001 0.000 0.215 124 A C 2.178 179.753 177.584 -0.015 0.000 1.195 124 A CA 1.630 53.682 52.037 0.025 0.000 0.616 124 A CB -0.624 18.568 19.000 0.321 0.000 0.832 124 A HN 0.643 nan 8.150 nan 0.000 0.443 125 Q N -0.292 119.445 119.800 -0.105 0.000 2.020 125 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 125 Q C 2.004 177.931 176.000 -0.122 0.000 0.982 125 Q CA 1.710 57.388 55.803 -0.207 0.000 0.838 125 Q CB -0.682 27.843 28.738 -0.355 0.000 0.899 125 Q HN 0.889 nan 8.270 nan 0.000 0.423 126 N N 1.261 119.898 118.700 -0.106 0.000 2.192 126 N HA -0.219 4.520 4.740 -0.001 0.000 0.188 126 N C 1.805 177.272 175.510 -0.072 0.000 1.013 126 N CA 0.993 53.994 53.050 -0.082 0.000 0.863 126 N CB -0.243 38.203 38.487 -0.068 0.000 0.990 126 N HN 0.160 nan 8.380 nan 0.000 0.430 127 L N 0.449 121.622 121.223 -0.083 0.000 2.012 127 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 127 L C 2.028 178.880 176.870 -0.030 0.000 1.073 127 L CA 1.605 56.383 54.840 -0.103 0.000 0.748 127 L CB -0.644 41.294 42.059 -0.202 0.000 0.891 127 L HN 0.363 nan 8.230 nan 0.000 0.431 128 L N -0.864 120.331 121.223 -0.046 0.000 2.056 128 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 128 L C 2.728 179.534 176.870 -0.107 0.000 1.078 128 L CA 1.126 55.918 54.840 -0.081 0.000 0.749 128 L CB -1.317 40.664 42.059 -0.130 0.000 0.901 128 L HN 0.396 nan 8.230 nan 0.000 0.433 129 A N 0.020 122.802 122.820 -0.063 0.000 1.859 129 A HA -0.342 3.978 4.320 -0.001 0.000 0.217 129 A C 2.463 179.988 177.584 -0.098 0.000 1.198 129 A CA 2.152 54.157 52.037 -0.052 0.000 0.629 129 A CB -1.509 17.456 19.000 -0.058 0.000 0.830 129 A HN 0.615 nan 8.150 nan 0.000 0.446 130 c N -0.101 118.438 118.600 -0.101 0.000 2.421 130 c HA 0.077 4.647 4.570 -0.001 0.000 0.296 130 c C 2.561 176.473 174.090 -0.297 0.000 1.470 130 c CA 0.808 57.060 56.329 -0.130 0.000 1.779 130 c CB -1.944 40.533 42.510 -0.056 0.000 1.715 130 c HN 0.608 nan 8.230 nan 0.000 0.564 131 G N -0.222 108.348 108.800 -0.383 0.000 2.494 131 G HA2 0.061 4.020 3.960 -0.001 0.000 0.216 131 G HA3 0.061 4.020 3.960 -0.001 0.000 0.216 131 G C 1.572 176.127 174.900 -0.574 0.000 1.140 131 G CA 1.082 45.658 45.100 -0.874 0.000 0.801 131 G HN 0.460 nan 8.290 nan 0.000 0.536 132 V N 1.271 121.012 119.914 -0.288 0.000 2.379 132 V HA 0.063 4.182 4.120 -0.001 0.000 0.243 132 V C 3.205 179.202 176.094 -0.161 0.000 1.035 132 V CA 1.519 63.723 62.300 -0.160 0.000 1.035 132 V CB -0.538 31.269 31.823 -0.027 0.000 0.673 132 V HN 0.411 nan 8.190 nan 0.000 0.457 133 A N 0.534 123.262 122.820 -0.152 0.000 1.852 133 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 133 A C 2.131 179.625 177.584 -0.150 0.000 1.215 133 A CA 2.300 54.263 52.037 -0.123 0.000 0.641 133 A CB -0.949 17.988 19.000 -0.106 0.000 0.838 133 A HN 0.476 nan 8.150 nan 0.000 0.450 134 L N -0.875 120.218 121.223 -0.217 0.000 2.447 134 L HA 0.005 4.344 4.340 -0.001 0.000 0.225 134 L C 1.649 178.385 176.870 -0.223 0.000 1.148 134 L CA 0.692 55.401 54.840 -0.219 0.000 0.808 134 L CB -0.583 41.297 42.059 -0.299 0.000 0.928 134 L HN 0.782 nan 8.230 nan 0.000 0.448 135 G N -1.021 107.635 108.800 -0.240 0.000 2.171 135 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.238 135 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.238 135 G C 0.735 175.521 174.900 -0.190 0.000 1.039 135 G CA 0.286 45.280 45.100 -0.176 0.000 0.759 135 G HN 0.450 nan 8.290 nan 0.000 0.501 136 A N -1.134 121.479 122.820 -0.345 0.000 2.095 136 A HA 0.704 5.024 4.320 -0.001 0.000 0.212 136 A C 1.083 178.611 177.584 -0.094 0.000 1.162 136 A CA 0.821 52.716 52.037 -0.237 0.000 0.753 136 A CB 0.285 19.008 19.000 -0.461 0.000 0.840 136 A HN 0.674 nan 8.150 nan 0.000 0.468 137 L N 0.500 121.626 121.223 -0.162 0.000 2.334 137 L HA 0.401 4.741 4.340 -0.001 0.000 0.273 137 L C 0.415 177.298 176.870 0.022 0.000 1.013 137 L CA -1.057 53.756 54.840 -0.046 0.000 0.816 137 L CB 1.695 43.660 42.059 -0.158 0.000 1.278 137 L HN 0.418 nan 8.230 nan 0.000 0.431 138 R N 1.174 121.728 120.500 0.089 0.000 2.298 138 R HA 0.246 4.586 4.340 -0.001 0.000 0.310 138 R C 0.469 176.871 176.300 0.170 0.000 1.068 138 R CA -0.312 55.839 56.100 0.084 0.000 0.957 138 R CB 1.026 31.354 30.300 0.047 0.000 1.003 138 R HN 0.688 nan 8.270 nan 0.000 0.454 139 S N 2.600 118.372 115.700 0.119 0.000 2.409 139 S HA -0.244 4.226 4.470 -0.001 0.000 0.237 139 S C 1.017 175.681 174.600 0.107 0.000 1.060 139 S CA 1.955 60.242 58.200 0.146 0.000 1.052 139 S CB -0.446 62.794 63.200 0.066 0.000 0.871 139 S HN 0.895 nan 8.310 nan 0.000 0.465 140 N N 1.031 119.721 118.700 -0.016 0.000 2.295 140 N HA 0.035 4.775 4.740 -0.001 0.000 0.221 140 N C 0.127 175.475 175.510 -0.270 0.000 1.129 140 N CA -0.334 52.583 53.050 -0.222 0.000 0.836 140 N CB -0.728 37.665 38.487 -0.157 0.000 1.040 140 N HN 0.624 nan 8.380 nan 0.000 0.494 141 Y N 1.265 121.530 120.300 -0.059 0.000 2.861 141 Y HA 0.074 4.623 4.550 -0.001 0.000 0.344 141 Y C -0.029 175.872 175.900 0.000 0.000 1.272 141 Y CA -0.744 57.341 58.100 -0.025 0.000 1.502 141 Y CB 0.272 38.777 38.460 0.076 0.000 1.333 141 Y HN 0.015 nan 8.280 nan 0.000 0.634 142 E N 2.217 122.517 120.200 0.166 0.000 2.227 142 E HA 0.626 4.976 4.350 -0.001 0.000 0.268 142 E C -1.363 175.465 176.600 0.381 0.000 0.907 142 E CA -1.295 55.201 56.400 0.160 0.000 0.786 142 E CB 2.663 32.431 29.700 0.113 0.000 1.191 142 E HN 0.493 nan 8.360 nan 0.000 0.411 143 V N 2.682 122.757 119.914 0.269 0.000 2.513 143 V HA 0.333 4.453 4.120 -0.001 0.000 0.299 143 V C -0.181 175.895 176.094 -0.029 0.000 1.035 143 V CA -0.604 61.859 62.300 0.273 0.000 0.889 143 V CB 1.511 33.616 31.823 0.469 0.000 0.988 143 V HN 0.536 nan 8.190 nan 0.000 0.440 144 K N 2.393 122.800 120.400 0.011 0.000 2.400 144 K HA 0.631 4.950 4.320 -0.001 0.000 0.246 144 K C -0.055 176.558 176.600 0.022 0.000 0.995 144 K CA -0.621 55.593 56.287 -0.121 0.000 0.840 144 K CB 2.467 34.806 32.500 -0.269 0.000 1.293 144 K HN 0.801 nan 8.250 nan 0.000 0.445 145 G N -0.358 108.497 108.800 0.092 0.000 2.377 145 G HA2 0.103 4.063 3.960 -0.001 0.000 0.299 145 G HA3 0.103 4.063 3.960 -0.001 0.000 0.299 145 G C 0.631 175.556 174.900 0.041 0.000 1.150 145 G CA -0.195 45.005 45.100 0.168 0.000 0.847 145 G HN 0.860 nan 8.290 nan 0.000 0.501 146 H N 1.689 120.720 119.070 -0.064 0.000 2.431 146 H HA -0.206 4.350 4.556 -0.001 0.000 0.297 146 H C 2.431 177.675 175.328 -0.139 0.000 1.115 146 H CA 1.732 57.734 56.048 -0.077 0.000 1.277 146 H CB 0.352 30.105 29.762 -0.014 0.000 1.372 146 H HN 0.613 nan 8.280 nan 0.000 0.516 147 R N -0.106 120.278 120.500 -0.194 0.000 2.299 147 R HA -0.022 4.318 4.340 -0.001 0.000 0.197 147 R C 0.671 176.841 176.300 -0.217 0.000 0.971 147 R CA 1.034 56.955 56.100 -0.298 0.000 1.030 147 R CB 0.197 30.241 30.300 -0.425 0.000 0.932 147 R HN 0.216 nan 8.270 nan 0.000 0.477 148 D N 1.005 121.310 120.400 -0.159 0.000 2.340 148 D HA -0.012 4.628 4.640 -0.001 0.000 0.220 148 D C 1.188 177.372 176.300 -0.195 0.000 1.039 148 D CA 0.793 54.724 54.000 -0.115 0.000 0.866 148 D CB 1.152 41.917 40.800 -0.059 0.000 0.913 148 D HN 0.307 nan 8.370 nan 0.000 0.523 149 V N -3.858 115.909 119.914 -0.245 0.000 3.440 149 V HA 0.363 4.482 4.120 -0.001 0.000 0.301 149 V C -0.113 175.932 176.094 -0.082 0.000 1.555 149 V CA -0.411 61.715 62.300 -0.290 0.000 1.095 149 V CB 0.401 31.596 31.823 -1.046 0.000 0.936 149 V HN -0.183 nan 8.190 nan 0.000 0.452 150 Q N 1.303 121.052 119.800 -0.085 0.000 2.522 150 Q HA 0.395 4.735 4.340 -0.001 0.000 0.285 150 Q C -3.060 172.870 176.000 -0.115 0.000 0.982 150 Q CA -1.448 54.324 55.803 -0.052 0.000 0.805 150 Q CB 3.030 31.750 28.738 -0.029 0.000 1.457 150 Q HN 0.119 nan 8.270 nan 0.000 0.394 151 P HA 0.027 nan 4.420 nan 0.000 0.249 151 P C -0.687 176.537 177.300 -0.127 0.000 1.737 151 P CA 0.459 63.509 63.100 -0.083 0.000 1.128 151 P CB -0.014 31.663 31.700 -0.038 0.000 1.942 152 T N 1.502 115.932 114.554 -0.207 0.000 2.916 152 T HA 0.310 4.659 4.350 -0.001 0.000 0.305 152 T C 1.114 175.672 174.700 -0.237 0.000 1.119 152 T CA -0.632 61.323 62.100 -0.240 0.000 1.008 152 T CB 1.156 69.758 68.868 -0.443 0.000 1.129 152 T HN 0.003 nan 8.240 nan 0.000 0.480 153 L N 2.060 123.185 121.223 -0.164 0.000 2.141 153 L HA 0.106 4.445 4.340 -0.001 0.000 0.209 153 L C 1.756 178.476 176.870 -0.250 0.000 1.094 153 L CA 0.596 55.339 54.840 -0.162 0.000 0.763 153 L CB -0.213 41.806 42.059 -0.065 0.000 0.908 153 L HN 0.645 nan 8.230 nan 0.000 0.437 154 S N 0.967 116.513 115.700 -0.256 0.000 2.552 154 S HA 0.051 4.520 4.470 -0.001 0.000 0.289 154 S C -1.644 172.776 174.600 -0.300 0.000 1.304 154 S CA -1.028 56.913 58.200 -0.431 0.000 1.063 154 S CB 0.662 63.868 63.200 0.010 0.000 0.848 154 S HN 0.016 nan 8.310 nan 0.000 0.499 155 P HA 0.297 nan 4.420 nan 0.000 0.261 155 P C 0.436 177.421 177.300 -0.525 0.000 1.352 155 P CA 0.290 63.112 63.100 -0.462 0.000 0.891 155 P CB -0.482 31.145 31.700 -0.122 0.000 1.383 156 G N 1.119 109.683 108.800 -0.393 0.000 2.712 156 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.686 156 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.686 156 G C -0.045 174.851 174.900 -0.007 0.000 1.181 156 G CA -0.448 44.605 45.100 -0.079 0.000 0.762 156 G HN -0.058 nan 8.290 nan 0.000 0.641 157 D N 0.429 120.842 120.400 0.022 0.000 2.123 157 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 157 D C 2.612 178.944 176.300 0.053 0.000 0.992 157 D CA 1.526 55.557 54.000 0.053 0.000 0.833 157 D CB 0.038 40.858 40.800 0.033 0.000 0.954 157 D HN 0.476 nan 8.370 nan 0.000 0.455 158 R N 0.063 120.584 120.500 0.034 0.000 2.073 158 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 158 R C 2.160 178.414 176.300 -0.077 0.000 1.134 158 R CA 0.463 56.560 56.100 -0.006 0.000 0.952 158 R CB -0.997 29.319 30.300 0.026 0.000 0.850 158 R HN 0.232 nan 8.270 nan 0.000 0.433 159 L N 0.586 121.753 121.223 -0.093 0.000 2.046 159 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 159 L C 2.156 178.878 176.870 -0.247 0.000 1.077 159 L CA 1.634 56.313 54.840 -0.268 0.000 0.747 159 L CB -1.164 40.689 42.059 -0.343 0.000 0.896 159 L HN 0.104 nan 8.230 nan 0.000 0.432 160 Y N 1.557 121.707 120.300 -0.251 0.000 2.181 160 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 160 Y C 2.562 178.301 175.900 -0.268 0.000 1.146 160 Y CA 2.197 60.151 58.100 -0.243 0.000 1.164 160 Y CB -0.278 38.084 38.460 -0.163 0.000 0.982 160 Y HN 0.570 nan 8.280 nan 0.000 0.515 161 E N -0.312 119.706 120.200 -0.303 0.000 2.110 161 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 161 E C 2.115 178.471 176.600 -0.406 0.000 0.988 161 E CA 1.885 58.062 56.400 -0.372 0.000 0.804 161 E CB -0.776 28.813 29.700 -0.184 0.000 0.745 161 E HN 0.580 nan 8.360 nan 0.000 0.458 162 I N 2.459 122.814 120.570 -0.359 0.000 2.163 162 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 162 I C 2.897 178.643 176.117 -0.617 0.000 1.081 162 I CA 1.283 62.375 61.300 -0.347 0.000 1.353 162 I CB -0.527 37.318 38.000 -0.258 0.000 1.054 162 I HN 0.210 nan 8.210 nan 0.000 0.407 163 I N -1.028 119.005 120.570 -0.896 0.000 2.700 163 I HA -0.255 3.915 4.170 -0.001 0.000 0.261 163 I C 2.282 177.716 176.117 -1.138 0.000 1.219 163 I CA 1.339 61.771 61.300 -1.447 0.000 1.463 163 I CB -0.600 36.682 38.000 -1.196 0.000 1.092 163 I HN 0.320 nan 8.210 nan 0.000 0.452 164 Q N 1.595 120.732 119.800 -1.106 0.000 2.124 164 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 164 Q C 2.339 177.884 176.000 -0.759 0.000 0.977 164 Q CA 2.807 57.791 55.803 -1.365 0.000 0.850 164 Q CB -0.123 28.055 28.738 -0.934 0.000 0.901 164 Q HN 0.785 nan 8.270 nan 0.000 0.429 165 T N -2.397 111.922 114.554 -0.391 0.000 3.007 165 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 165 T C 0.199 174.984 174.700 0.143 0.000 1.107 165 T CA -0.071 61.977 62.100 -0.086 0.000 1.118 165 T CB -0.191 68.677 68.868 0.001 0.000 0.889 165 T HN 0.130 nan 8.240 nan 0.000 0.506 166 W N 2.228 123.449 121.300 -0.130 0.000 2.160 166 W HA 0.439 5.099 4.660 -0.000 0.000 0.352 166 W C 2.034 178.609 176.519 0.094 0.000 1.288 166 W CA -0.797 56.557 57.345 0.016 0.000 1.279 166 W CB 0.243 29.767 29.460 0.106 0.000 1.181 166 W HN 0.189 nan 8.180 nan 0.000 0.593 167 S N 1.025 116.894 115.700 0.281 0.000 2.325 167 S HA -0.198 4.272 4.470 -0.001 0.000 0.213 167 S C 1.240 176.042 174.600 0.337 0.000 1.031 167 S CA 1.298 59.628 58.200 0.216 0.000 0.984 167 S CB -0.540 62.703 63.200 0.072 0.000 0.939 167 S HN 0.465 nan 8.310 nan 0.000 0.438 168 H N 0.375 119.480 119.070 0.058 0.000 2.749 168 H HA 0.322 4.878 4.556 -0.001 0.000 0.306 168 H C 0.057 175.454 175.328 0.115 0.000 1.091 168 H CA -0.479 55.520 56.048 -0.082 0.000 1.180 168 H CB -1.252 28.198 29.762 -0.520 0.000 1.349 168 H HN 0.523 nan 8.280 nan 0.000 0.570 169 Y N 0.771 121.228 120.300 0.261 0.000 2.414 169 Y HA 0.378 4.928 4.550 -0.001 0.000 0.421 169 Y C 0.426 176.413 175.900 0.145 0.000 1.365 169 Y CA -0.532 57.709 58.100 0.234 0.000 1.949 169 Y CB 0.517 39.088 38.460 0.184 0.000 1.747 169 Y HN 0.181 nan 8.280 nan 0.000 0.649 170 R N -0.188 119.699 120.500 -1.021 0.000 3.429 170 R HA 0.466 4.806 4.340 -0.001 0.000 0.277 170 R C -0.943 175.016 176.300 -0.569 0.000 0.978 170 R CA -0.085 55.708 56.100 -0.511 0.000 0.891 170 R CB -0.257 29.930 30.300 -0.189 0.000 1.299 170 R HN 1.428 nan 8.270 nan 0.000 0.541 171 A N 0.000 122.744 122.820 -0.127 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 171 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 171 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486