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 3alq_1_R DATA FIRST_RESID 17 DATA SEQUENCE TcRLREYYDQ TAQMccSKcS PGQHAKVFcT KTSDTVcDSc EDSTYTQLWN DATA SEQUENCE WVPEcLScGS RcSSDQVETQ AcTREQNRIc TcRPGWYcAL SKQEGcRLcA DATA SEQUENCE PLRKcRPGFG VARPGTETSD VVcKPcAPGT FSNTTSSTDI cRPHQIcNVV DATA SEQUENCE AIPGNASMDA Vc 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.706 174.700 0.010 0.000 1.109 17 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 17 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 18 c N 1.250 119.869 118.600 0.032 0.000 2.822 18 c HA 0.796 5.361 4.570 -0.010 0.000 0.341 18 c C 0.822 174.922 174.090 0.016 0.000 1.301 18 c CA -1.035 55.315 56.329 0.034 0.000 1.706 18 c CB 1.768 44.308 42.510 0.049 0.000 2.178 18 c HN 1.079 nan 8.230 nan 0.000 0.481 19 R N 0.331 120.832 120.500 0.002 0.000 2.726 19 R HA 0.448 4.782 4.340 -0.010 0.000 0.272 19 R C -0.418 175.873 176.300 -0.016 0.000 1.097 19 R CA -0.300 55.792 56.100 -0.014 0.000 1.198 19 R CB 0.172 30.456 30.300 -0.026 0.000 1.114 19 R HN 0.695 nan 8.270 nan 0.000 0.550 20 L N 2.104 123.300 121.223 -0.045 0.000 2.452 20 L HA 0.133 4.468 4.340 -0.010 0.000 0.267 20 L C 0.549 177.336 176.870 -0.138 0.000 1.188 20 L CA 0.375 55.168 54.840 -0.079 0.000 0.821 20 L CB 0.401 42.395 42.059 -0.108 0.000 1.102 20 L HN 0.835 nan 8.230 nan 0.000 0.470 21 R N 0.370 120.755 120.500 -0.193 0.000 3.951 21 R HA -0.185 4.149 4.340 -0.010 0.000 0.352 21 R C -0.831 175.471 176.300 0.003 0.000 1.178 21 R CA 1.137 57.075 56.100 -0.271 0.000 0.949 21 R CB -1.388 28.556 30.300 -0.593 0.000 1.452 21 R HN 0.644 nan 8.270 nan 0.000 0.540 22 E N -0.904 119.334 120.200 0.062 0.000 2.393 22 E HA 0.498 4.842 4.350 -0.010 0.000 0.273 22 E C -1.138 175.566 176.600 0.173 0.000 0.918 22 E CA -0.999 55.466 56.400 0.108 0.000 0.773 22 E CB 1.718 31.423 29.700 0.008 0.000 1.275 22 E HN 0.142 nan 8.360 nan 0.000 0.451 23 Y N -1.254 118.980 120.300 -0.111 0.000 2.638 23 Y HA 0.520 5.065 4.550 -0.008 0.000 0.339 23 Y C -1.717 174.071 175.900 -0.187 0.000 1.084 23 Y CA -1.423 56.561 58.100 -0.194 0.000 1.068 23 Y CB 0.784 38.828 38.460 -0.693 0.000 1.294 23 Y HN 0.551 nan 8.280 nan 0.000 0.480 24 Y N 2.907 123.017 120.300 -0.317 0.000 2.454 24 Y HA 0.248 4.794 4.550 -0.006 0.000 0.345 24 Y C 0.024 175.683 175.900 -0.403 0.000 0.970 24 Y CA -0.537 57.348 58.100 -0.359 0.000 1.204 24 Y CB 0.403 38.784 38.460 -0.131 0.000 1.122 24 Y HN 0.802 nan 8.280 nan 0.000 0.514 25 D N 5.728 125.569 120.400 -0.931 0.000 2.339 25 D HA -0.026 4.608 4.640 -0.010 0.000 0.256 25 D C 0.575 176.655 176.300 -0.366 0.000 1.214 25 D CA 0.072 53.749 54.000 -0.537 0.000 0.877 25 D CB 1.271 41.741 40.800 -0.549 0.000 1.111 25 D HN 0.754 nan 8.370 nan 0.000 0.478 26 Q N 2.246 122.008 119.800 -0.064 0.000 2.096 26 Q HA -0.127 4.207 4.340 -0.010 0.000 0.204 26 Q C 1.722 177.696 176.000 -0.043 0.000 0.982 26 Q CA 1.495 57.317 55.803 0.033 0.000 0.850 26 Q CB -0.218 28.567 28.738 0.078 0.000 0.901 26 Q HN 0.567 nan 8.270 nan 0.000 0.422 27 T N 1.182 115.685 114.554 -0.084 0.000 2.698 27 T HA -0.028 4.316 4.350 -0.010 0.000 0.260 27 T C 1.911 176.547 174.700 -0.108 0.000 1.044 27 T CA 1.384 63.437 62.100 -0.078 0.000 1.149 27 T CB -0.316 68.506 68.868 -0.076 0.000 0.864 27 T HN 0.407 nan 8.240 nan 0.000 0.419 28 A N 0.516 123.238 122.820 -0.164 0.000 2.015 28 A HA -0.045 4.269 4.320 -0.010 0.000 0.219 28 A C 0.869 178.317 177.584 -0.226 0.000 1.163 28 A CA 0.818 52.748 52.037 -0.179 0.000 0.646 28 A CB -0.339 18.538 19.000 -0.206 0.000 0.806 28 A HN 0.465 nan 8.150 nan 0.000 0.448 29 Q N -1.632 117.969 119.800 -0.332 0.000 2.456 29 Q HA -0.184 4.150 4.340 -0.010 0.000 0.325 29 Q C -0.323 175.387 176.000 -0.483 0.000 1.453 29 Q CA 1.564 57.156 55.803 -0.351 0.000 0.848 29 Q CB -2.153 26.542 28.738 -0.071 0.000 1.123 29 Q HN 1.100 nan 8.270 nan 0.000 0.374 30 M N -4.090 114.944 119.600 -0.942 0.000 3.122 30 M HA 0.391 4.866 4.480 -0.010 0.000 0.267 30 M C -1.182 174.712 176.300 -0.676 0.000 0.971 30 M CA -0.959 53.974 55.300 -0.612 0.000 0.788 30 M CB 1.009 33.435 32.600 -0.290 0.000 1.611 30 M HN -0.009 nan 8.290 nan 0.000 0.560 31 c N 1.916 120.320 118.600 -0.326 0.000 2.566 31 c HA 0.639 5.203 4.570 -0.010 0.000 0.393 31 c C 0.195 174.082 174.090 -0.339 0.000 1.309 31 c CA -0.134 56.018 56.329 -0.296 0.000 1.801 31 c CB -1.003 41.445 42.510 -0.103 0.000 2.493 31 c HN 0.679 nan 8.230 nan 0.000 0.575 32 c N 2.458 120.751 118.600 -0.512 0.000 2.667 32 c HA 0.583 5.147 4.570 -0.010 0.000 0.323 32 c C 0.477 174.492 174.090 -0.125 0.000 1.214 32 c CA -0.552 55.573 56.329 -0.340 0.000 1.721 32 c CB 1.395 43.657 42.510 -0.414 0.000 2.275 32 c HN 0.907 nan 8.230 nan 0.000 0.491 33 S N 1.557 117.272 115.700 0.026 0.000 2.549 33 S HA 0.165 4.629 4.470 -0.010 0.000 0.279 33 S C 0.027 174.804 174.600 0.294 0.000 1.321 33 S CA -0.144 58.139 58.200 0.140 0.000 1.054 33 S CB 0.167 63.436 63.200 0.116 0.000 0.899 33 S HN 0.535 nan 8.310 nan 0.000 0.497 34 K N 1.293 121.919 120.400 0.377 0.000 2.118 34 K HA 0.326 4.640 4.320 -0.010 0.000 0.264 34 K C -0.298 176.574 176.600 0.454 0.000 1.000 34 K CA -0.608 55.970 56.287 0.485 0.000 0.929 34 K CB 0.605 33.457 32.500 0.588 0.000 1.021 34 K HN 0.522 nan 8.250 nan 0.000 0.463 35 c N 1.572 120.359 118.600 0.311 0.000 2.520 35 c HA 0.192 4.756 4.570 -0.010 0.000 0.376 35 c C 1.194 175.218 174.090 -0.109 0.000 1.268 35 c CA -0.631 55.758 56.329 0.100 0.000 2.414 35 c CB 0.410 42.918 42.510 -0.003 0.000 2.521 35 c HN 0.879 nan 8.230 nan 0.000 0.618 36 S N 1.751 117.153 115.700 -0.497 0.000 2.652 36 S HA 0.468 4.933 4.470 -0.010 0.000 0.270 36 S C -2.944 171.236 174.600 -0.700 0.000 1.243 36 S CA -1.074 56.382 58.200 -1.240 0.000 0.999 36 S CB 0.439 62.968 63.200 -1.119 0.000 0.973 36 S HN 0.548 nan 8.310 nan 0.000 0.544 37 P HA 0.249 nan 4.420 nan 0.000 0.262 37 P C 1.023 178.186 177.300 -0.229 0.000 1.182 37 P CA 1.404 64.299 63.100 -0.341 0.000 0.761 37 P CB 0.183 31.723 31.700 -0.267 0.000 0.795 38 G N 1.913 110.640 108.800 -0.122 0.000 2.232 38 G HA2 -0.166 3.788 3.960 -0.010 0.000 0.226 38 G HA3 -0.166 3.788 3.960 -0.010 0.000 0.226 38 G C -0.148 174.710 174.900 -0.071 0.000 0.996 38 G CA 0.098 45.155 45.100 -0.071 0.000 0.626 38 G HN 0.696 nan 8.290 nan 0.000 0.509 39 Q N -0.268 119.462 119.800 -0.116 0.000 2.433 39 Q HA 0.751 5.085 4.340 -0.010 0.000 0.279 39 Q C -0.416 175.537 176.000 -0.078 0.000 1.105 39 Q CA -0.763 54.972 55.803 -0.113 0.000 0.815 39 Q CB 1.499 30.136 28.738 -0.168 0.000 1.403 39 Q HN 0.857 nan 8.270 nan 0.000 0.435 40 H N -1.199 117.813 119.070 -0.098 0.000 2.812 40 H HA 0.793 5.343 4.556 -0.010 0.000 0.355 40 H C -1.237 174.028 175.328 -0.105 0.000 1.207 40 H CA -0.952 55.037 56.048 -0.098 0.000 1.217 40 H CB 1.404 31.106 29.762 -0.100 0.000 1.874 40 H HN 0.795 nan 8.280 nan 0.000 0.581 41 A N 1.303 124.103 122.820 -0.033 0.000 2.395 41 A HA 0.167 4.481 4.320 -0.010 0.000 0.286 41 A C 1.187 178.657 177.584 -0.190 0.000 1.193 41 A CA -0.315 51.584 52.037 -0.229 0.000 0.852 41 A CB -0.109 18.645 19.000 -0.410 0.000 1.118 41 A HN 0.896 nan 8.150 nan 0.000 0.524 42 K N 2.242 122.468 120.400 -0.291 0.000 2.211 42 K HA 0.231 4.545 4.320 -0.010 0.000 0.201 42 K C -0.364 176.151 176.600 -0.141 0.000 1.052 42 K CA 0.981 57.194 56.287 -0.124 0.000 0.973 42 K CB 0.249 32.664 32.500 -0.142 0.000 0.766 42 K HN 0.482 nan 8.250 nan 0.000 0.466 43 V N 1.835 121.620 119.914 -0.214 0.000 2.668 43 V HA 0.320 4.434 4.120 -0.010 0.000 0.304 43 V C -0.933 175.059 176.094 -0.169 0.000 1.071 43 V CA -0.919 61.300 62.300 -0.136 0.000 0.894 43 V CB 1.436 33.235 31.823 -0.039 0.000 1.008 43 V HN 0.037 nan 8.190 nan 0.000 0.425 44 F N 2.983 122.971 119.950 0.065 0.000 2.380 44 F HA 0.461 4.983 4.527 -0.009 0.000 0.325 44 F C 1.292 177.108 175.800 0.027 0.000 1.136 44 F CA -0.090 57.953 58.000 0.071 0.000 1.171 44 F CB 0.628 39.680 39.000 0.087 0.000 1.230 44 F HN 0.750 nan 8.300 nan 0.000 0.554 45 c N 0.611 119.344 118.600 0.222 0.000 2.649 45 c HA 0.753 5.317 4.570 -0.010 0.000 0.377 45 c C 0.373 174.479 174.090 0.026 0.000 1.321 45 c CA -0.108 56.260 56.329 0.065 0.000 2.368 45 c CB 0.118 42.617 42.510 -0.018 0.000 2.597 45 c HN 0.956 nan 8.230 nan 0.000 0.678 46 T N -1.342 113.205 114.554 -0.013 0.000 2.716 46 T HA 0.466 4.810 4.350 -0.010 0.000 0.286 46 T C 0.611 175.278 174.700 -0.056 0.000 1.052 46 T CA -0.759 61.324 62.100 -0.029 0.000 1.024 46 T CB 1.067 69.930 68.868 -0.007 0.000 1.349 46 T HN 0.642 nan 8.240 nan 0.000 0.525 47 K N 0.535 120.904 120.400 -0.053 0.000 2.281 47 K HA -0.069 4.246 4.320 -0.010 0.000 0.203 47 K C 2.217 178.791 176.600 -0.043 0.000 1.046 47 K CA 2.033 58.287 56.287 -0.055 0.000 0.938 47 K CB -0.693 31.781 32.500 -0.043 0.000 0.737 47 K HN 0.883 nan 8.250 nan 0.000 0.458 48 T N -2.644 111.891 114.554 -0.032 0.000 3.044 48 T HA 0.025 4.370 4.350 -0.010 0.000 0.237 48 T C 1.190 175.876 174.700 -0.022 0.000 1.001 48 T CA 0.039 62.125 62.100 -0.024 0.000 1.160 48 T CB -0.031 68.828 68.868 -0.015 0.000 0.889 48 T HN 0.117 nan 8.240 nan 0.000 0.442 49 S N 0.930 116.619 115.700 -0.018 0.000 2.593 49 S HA 0.608 5.073 4.470 -0.010 0.000 0.297 49 S C -0.734 173.856 174.600 -0.017 0.000 1.112 49 S CA -0.844 57.347 58.200 -0.014 0.000 1.043 49 S CB 1.845 65.042 63.200 -0.005 0.000 1.054 49 S HN 0.323 nan 8.310 nan 0.000 0.516 50 D N 0.618 121.010 120.400 -0.013 0.000 2.478 50 D HA 0.310 4.944 4.640 -0.010 0.000 0.269 50 D C -0.177 176.127 176.300 0.007 0.000 1.232 50 D CA -0.219 53.775 54.000 -0.011 0.000 1.059 50 D CB 1.001 41.797 40.800 -0.007 0.000 1.104 50 D HN 0.609 nan 8.370 nan 0.000 0.566 51 T N 0.523 115.093 114.554 0.026 0.000 2.853 51 T HA 0.197 4.541 4.350 -0.010 0.000 0.298 51 T C -0.039 174.655 174.700 -0.010 0.000 0.978 51 T CA -0.344 61.775 62.100 0.032 0.000 1.152 51 T CB 0.472 69.395 68.868 0.092 0.000 0.914 51 T HN 0.056 nan 8.240 nan 0.000 0.539 52 V N 4.552 124.436 119.914 -0.051 0.000 2.353 52 V HA 0.169 4.283 4.120 -0.010 0.000 0.264 52 V C 0.596 176.610 176.094 -0.134 0.000 1.049 52 V CA -0.749 61.507 62.300 -0.074 0.000 0.896 52 V CB -0.120 31.662 31.823 -0.068 0.000 1.025 52 V HN 1.054 nan 8.190 nan 0.000 0.475 53 c N 4.154 122.678 118.600 -0.126 0.000 2.335 53 c HA 0.757 5.322 4.570 -0.010 0.000 0.363 53 c C 0.169 174.106 174.090 -0.255 0.000 1.198 53 c CA -0.335 55.873 56.329 -0.202 0.000 2.279 53 c CB 1.241 43.673 42.510 -0.129 0.000 2.334 53 c HN 0.984 nan 8.230 nan 0.000 0.559 54 D N -0.467 119.684 120.400 -0.415 0.000 2.736 54 D HA 0.323 4.957 4.640 -0.010 0.000 0.223 54 D C -0.834 175.288 176.300 -0.297 0.000 1.231 54 D CA -0.178 53.606 54.000 -0.360 0.000 0.818 54 D CB 1.470 42.034 40.800 -0.393 0.000 1.587 54 D HN 0.493 nan 8.370 nan 0.000 0.463 55 S N 1.143 116.770 115.700 -0.122 0.000 2.560 55 S HA 0.163 4.627 4.470 -0.010 0.000 0.284 55 S C 0.068 174.700 174.600 0.053 0.000 1.327 55 S CA -0.464 57.711 58.200 -0.042 0.000 1.055 55 S CB 0.195 63.379 63.200 -0.027 0.000 0.868 55 S HN 0.556 nan 8.310 nan 0.000 0.506 56 c N 3.499 122.139 118.600 0.067 0.000 2.653 56 c HA 0.215 4.779 4.570 -0.010 0.000 0.421 56 c C 1.334 175.454 174.090 0.049 0.000 1.334 56 c CA -0.398 55.984 56.329 0.088 0.000 1.885 56 c CB -0.770 41.774 42.510 0.056 0.000 2.645 56 c HN 0.860 nan 8.230 nan 0.000 0.601 57 E N 0.713 120.936 120.200 0.038 0.000 3.837 57 E HA 0.196 4.541 4.350 -0.010 0.000 0.280 57 E C -0.360 176.250 176.600 0.017 0.000 1.282 57 E CA -0.428 55.984 56.400 0.021 0.000 1.431 57 E CB 0.240 29.948 29.700 0.013 0.000 1.509 57 E HN 0.559 nan 8.360 nan 0.000 0.728 58 D N 0.501 120.907 120.400 0.009 0.000 2.531 58 D HA 0.045 4.679 4.640 -0.010 0.000 0.239 58 D C -0.540 175.769 176.300 0.015 0.000 1.144 58 D CA 0.745 54.751 54.000 0.009 0.000 0.869 58 D CB 0.108 40.909 40.800 0.002 0.000 1.160 58 D HN 0.367 nan 8.370 nan 0.000 0.484 59 S N 0.470 116.183 115.700 0.022 0.000 3.682 59 S HA -0.186 4.279 4.470 -0.010 0.000 0.354 59 S C 0.237 174.880 174.600 0.073 0.000 1.034 59 S CA 1.049 59.269 58.200 0.034 0.000 1.084 59 S CB -1.250 61.961 63.200 0.018 0.000 0.903 59 S HN 0.615 nan 8.310 nan 0.000 0.470 60 T N 0.312 114.922 114.554 0.095 0.000 2.894 60 T HA 0.700 5.044 4.350 -0.010 0.000 0.309 60 T C -1.207 173.600 174.700 0.177 0.000 1.208 60 T CA -0.498 61.667 62.100 0.109 0.000 1.016 60 T CB 1.441 70.315 68.868 0.011 0.000 1.192 60 T HN 0.568 nan 8.240 nan 0.000 0.491 61 Y N -0.540 119.739 120.300 -0.035 0.000 2.689 61 Y HA 0.748 5.292 4.550 -0.009 0.000 0.333 61 Y C -1.173 174.702 175.900 -0.042 0.000 1.208 61 Y CA -1.049 57.029 58.100 -0.037 0.000 1.055 61 Y CB 1.268 39.705 38.460 -0.038 0.000 1.304 61 Y HN 0.646 nan 8.280 nan 0.000 0.455 62 T N -0.542 114.002 114.554 -0.016 0.000 3.293 62 T HA 0.223 4.568 4.350 -0.010 0.000 0.320 62 T C -0.285 174.438 174.700 0.039 0.000 0.995 62 T CA -0.352 61.682 62.100 -0.110 0.000 1.041 62 T CB 1.393 70.188 68.868 -0.122 0.000 1.058 62 T HN 1.026 nan 8.240 nan 0.000 0.453 63 Q N 3.055 122.920 119.800 0.108 0.000 2.398 63 Q HA 0.331 4.665 4.340 -0.010 0.000 0.204 63 Q C 0.032 176.047 176.000 0.024 0.000 0.932 63 Q CA 0.041 55.900 55.803 0.094 0.000 0.916 63 Q CB 0.065 28.892 28.738 0.148 0.000 1.024 63 Q HN 0.701 nan 8.270 nan 0.000 0.504 64 L N 0.218 121.443 121.223 0.003 0.000 2.334 64 L HA 0.451 4.785 4.340 -0.010 0.000 0.270 64 L C -0.829 176.051 176.870 0.016 0.000 1.018 64 L CA -1.316 53.549 54.840 0.043 0.000 0.811 64 L CB 0.938 43.027 42.059 0.050 0.000 1.271 64 L HN 0.137 nan 8.230 nan 0.000 0.443 65 W N 2.546 123.863 121.300 0.029 0.000 2.565 65 W HA 0.129 4.784 4.660 -0.009 0.000 0.325 65 W C 0.419 176.968 176.519 0.050 0.000 1.408 65 W CA 0.215 57.593 57.345 0.056 0.000 1.350 65 W CB -0.046 29.464 29.460 0.084 0.000 1.426 65 W HN 0.538 nan 8.180 nan 0.000 0.538 66 N N 1.635 120.450 118.700 0.190 0.000 2.966 66 N HA 0.692 5.426 4.740 -0.010 0.000 0.314 66 N C -1.148 174.483 175.510 0.202 0.000 1.397 66 N CA -1.130 51.949 53.050 0.047 0.000 0.776 66 N CB 0.926 39.364 38.487 -0.082 0.000 1.576 66 N HN 0.326 nan 8.380 nan 0.000 0.592 67 W N -0.289 120.978 121.300 -0.054 0.000 0.923 67 W HA 0.514 5.170 4.660 -0.008 0.000 0.297 67 W C -1.425 175.135 176.519 0.069 0.000 0.847 67 W CA -1.063 56.258 57.345 -0.040 0.000 1.867 67 W CB -0.423 28.935 29.460 -0.170 0.000 1.493 67 W HN 0.432 nan 8.180 nan 0.000 0.494 68 V N -0.753 119.156 119.914 -0.009 0.000 2.834 68 V HA 0.518 4.632 4.120 -0.010 0.000 0.301 68 V C -1.546 174.606 176.094 0.096 0.000 1.066 68 V CA -1.790 60.516 62.300 0.010 0.000 1.052 68 V CB 1.237 33.002 31.823 -0.096 0.000 1.021 68 V HN -0.068 nan 8.190 nan 0.000 0.480 69 P HA 0.053 nan 4.420 nan 0.000 0.217 69 P C 0.198 177.447 177.300 -0.085 0.000 1.151 69 P CA 1.265 64.425 63.100 0.100 0.000 0.828 69 P CB 0.228 32.009 31.700 0.135 0.000 0.788 70 E N -2.200 117.877 120.200 -0.205 0.000 2.445 70 E HA 0.290 4.635 4.350 -0.010 0.000 0.273 70 E C -0.621 175.798 176.600 -0.301 0.000 0.961 70 E CA -0.779 55.342 56.400 -0.466 0.000 0.807 70 E CB 1.221 30.735 29.700 -0.310 0.000 1.362 70 E HN -0.122 nan 8.360 nan 0.000 0.453 71 c N 0.536 118.953 118.600 -0.305 0.000 2.403 71 c HA 0.451 5.015 4.570 -0.010 0.000 0.361 71 c C 0.663 174.594 174.090 -0.264 0.000 1.274 71 c CA -0.771 55.424 56.329 -0.223 0.000 2.433 71 c CB -0.253 42.169 42.510 -0.147 0.000 2.323 71 c HN 0.432 nan 8.230 nan 0.000 0.614 72 L N 1.912 122.879 121.223 -0.426 0.000 2.380 72 L HA 0.208 4.543 4.340 -0.010 0.000 0.273 72 L C 0.573 177.268 176.870 -0.291 0.000 1.138 72 L CA 0.327 54.886 54.840 -0.468 0.000 0.832 72 L CB 0.184 41.740 42.059 -0.837 0.000 1.124 72 L HN 0.717 nan 8.230 nan 0.000 0.454 73 S N 1.137 116.778 115.700 -0.097 0.000 2.549 73 S HA 0.046 4.510 4.470 -0.010 0.000 0.286 73 S C 0.145 174.864 174.600 0.198 0.000 1.314 73 S CA -0.646 57.572 58.200 0.031 0.000 1.062 73 S CB 0.455 63.661 63.200 0.010 0.000 0.865 73 S HN 0.578 nan 8.310 nan 0.000 0.498 74 c N 3.619 122.350 118.600 0.218 0.000 2.652 74 c HA 0.488 5.052 4.570 -0.010 0.000 0.412 74 c C 1.697 175.833 174.090 0.076 0.000 1.294 74 c CA -0.528 55.906 56.329 0.175 0.000 2.127 74 c CB -0.532 42.020 42.510 0.071 0.000 2.691 74 c HN 0.998 nan 8.230 nan 0.000 0.615 75 G N 2.738 111.558 108.800 0.033 0.000 2.712 75 G HA2 0.377 4.331 3.960 -0.010 0.000 0.258 75 G HA3 0.377 4.331 3.960 -0.010 0.000 0.258 75 G C 0.263 175.159 174.900 -0.007 0.000 1.241 75 G CA 0.084 45.189 45.100 0.008 0.000 0.923 75 G HN 1.010 nan 8.290 nan 0.000 0.548 76 S N -0.820 114.872 115.700 -0.012 0.000 2.655 76 S HA 0.409 4.873 4.470 -0.010 0.000 0.265 76 S C 0.501 175.084 174.600 -0.029 0.000 1.240 76 S CA -0.752 57.437 58.200 -0.018 0.000 0.986 76 S CB 0.852 64.042 63.200 -0.017 0.000 0.985 76 S HN 0.664 nan 8.310 nan 0.000 0.562 77 R N -0.553 119.929 120.500 -0.030 0.000 2.698 77 R HA 0.156 4.490 4.340 -0.010 0.000 0.266 77 R C -0.078 176.195 176.300 -0.044 0.000 1.026 77 R CA -0.334 55.743 56.100 -0.038 0.000 1.102 77 R CB -0.278 30.000 30.300 -0.036 0.000 0.978 77 R HN 0.610 nan 8.270 nan 0.000 0.436 78 c N 1.563 120.131 118.600 -0.053 0.000 2.665 78 c HA 0.036 4.601 4.570 -0.010 0.000 0.416 78 c C 1.620 175.670 174.090 -0.067 0.000 1.305 78 c CA -0.150 56.141 56.329 -0.063 0.000 1.903 78 c CB 0.508 42.974 42.510 -0.073 0.000 2.704 78 c HN 0.737 nan 8.230 nan 0.000 0.629 79 S N 1.282 116.937 115.700 -0.074 0.000 2.652 79 S HA 0.383 4.848 4.470 -0.010 0.000 0.267 79 S C 0.478 175.017 174.600 -0.102 0.000 1.201 79 S CA -0.308 57.847 58.200 -0.076 0.000 0.996 79 S CB 0.418 63.577 63.200 -0.068 0.000 1.054 79 S HN 1.014 nan 8.310 nan 0.000 0.561 80 S N 1.119 116.760 115.700 -0.098 0.000 2.566 80 S HA 0.127 4.591 4.470 -0.010 0.000 0.280 80 S C -0.185 174.288 174.600 -0.213 0.000 1.343 80 S CA 0.059 58.185 58.200 -0.123 0.000 1.036 80 S CB -0.060 63.088 63.200 -0.087 0.000 0.866 80 S HN 0.733 nan 8.310 nan 0.000 0.526 81 D N 0.260 120.496 120.400 -0.273 0.000 2.983 81 D HA -0.146 4.489 4.640 -0.010 0.000 0.225 81 D C -0.305 175.703 176.300 -0.486 0.000 1.174 81 D CA 1.348 55.051 54.000 -0.496 0.000 0.831 81 D CB -1.270 39.027 40.800 -0.837 0.000 1.104 81 D HN 0.823 nan 8.370 nan 0.000 0.421 82 Q N -0.694 118.931 119.800 -0.290 0.000 2.413 82 Q HA 0.664 4.998 4.340 -0.010 0.000 0.276 82 Q C -0.339 175.565 176.000 -0.159 0.000 1.099 82 Q CA -0.956 54.714 55.803 -0.222 0.000 0.814 82 Q CB 2.916 31.554 28.738 -0.166 0.000 1.379 82 Q HN -0.045 nan 8.270 nan 0.000 0.436 83 V N 0.260 120.097 119.914 -0.129 0.000 2.581 83 V HA 0.316 4.431 4.120 -0.010 0.000 0.303 83 V C -0.312 175.737 176.094 -0.076 0.000 1.041 83 V CA -0.871 61.372 62.300 -0.094 0.000 0.907 83 V CB 1.631 33.405 31.823 -0.081 0.000 0.994 83 V HN 0.784 nan 8.190 nan 0.000 0.442 84 E N 2.040 122.201 120.200 -0.066 0.000 1.996 84 E HA 0.173 4.517 4.350 -0.010 0.000 0.280 84 E C 0.824 177.392 176.600 -0.052 0.000 1.092 84 E CA 0.023 56.387 56.400 -0.060 0.000 0.862 84 E CB 1.033 30.699 29.700 -0.057 0.000 1.066 84 E HN 0.927 nan 8.360 nan 0.000 0.396 85 T N 1.067 115.591 114.554 -0.050 0.000 3.107 85 T HA 0.040 4.384 4.350 -0.010 0.000 0.249 85 T C 0.487 175.161 174.700 -0.044 0.000 1.096 85 T CA -0.098 61.977 62.100 -0.042 0.000 1.012 85 T CB 0.182 69.028 68.868 -0.036 0.000 0.977 85 T HN 0.442 nan 8.240 nan 0.000 0.527 86 Q N 0.287 120.055 119.800 -0.053 0.000 2.331 86 Q HA 0.608 4.943 4.340 -0.010 0.000 0.249 86 Q C -1.530 174.426 176.000 -0.073 0.000 0.913 86 Q CA -0.675 55.091 55.803 -0.060 0.000 0.874 86 Q CB 1.809 30.508 28.738 -0.066 0.000 1.384 86 Q HN 0.383 nan 8.270 nan 0.000 0.427 87 A N 2.115 124.895 122.820 -0.067 0.000 2.388 87 A HA 0.329 4.643 4.320 -0.010 0.000 0.257 87 A C 0.104 177.632 177.584 -0.093 0.000 1.095 87 A CA -0.329 51.667 52.037 -0.069 0.000 0.791 87 A CB 0.432 19.401 19.000 -0.052 0.000 1.029 87 A HN 0.934 nan 8.150 nan 0.000 0.489 88 c N 4.128 122.670 118.600 -0.097 0.000 2.648 88 c HA 0.474 5.038 4.570 -0.010 0.000 0.406 88 c C 1.201 175.242 174.090 -0.081 0.000 1.406 88 c CA 0.566 56.823 56.329 -0.120 0.000 1.610 88 c CB -2.028 40.428 42.510 -0.089 0.000 2.451 88 c HN 1.069 nan 8.230 nan 0.000 0.608 89 T N 3.577 118.077 114.554 -0.091 0.000 2.735 89 T HA 0.438 4.782 4.350 -0.010 0.000 0.262 89 T C 1.049 175.751 174.700 0.003 0.000 0.955 89 T CA -0.593 61.482 62.100 -0.041 0.000 1.022 89 T CB 0.713 69.555 68.868 -0.043 0.000 1.455 89 T HN 0.664 nan 8.240 nan 0.000 0.583 90 R N 0.068 120.578 120.500 0.018 0.000 2.276 90 R HA 0.170 4.505 4.340 -0.010 0.000 0.196 90 R C 1.189 177.534 176.300 0.075 0.000 0.961 90 R CA 0.715 56.846 56.100 0.052 0.000 1.024 90 R CB 0.130 30.440 30.300 0.017 0.000 0.940 90 R HN 0.704 nan 8.270 nan 0.000 0.480 91 E N 0.123 120.347 120.200 0.039 0.000 2.583 91 E HA 0.032 4.376 4.350 -0.010 0.000 0.213 91 E C -0.487 176.138 176.600 0.041 0.000 0.989 91 E CA -0.076 56.346 56.400 0.037 0.000 0.991 91 E CB 0.846 30.538 29.700 -0.015 0.000 1.040 91 E HN 0.250 nan 8.360 nan 0.000 0.481 92 Q N 0.160 119.935 119.800 -0.043 0.000 2.503 92 Q HA 0.272 4.606 4.340 -0.010 0.000 0.268 92 Q C -1.363 174.273 176.000 -0.607 0.000 0.982 92 Q CA -0.921 54.745 55.803 -0.229 0.000 0.907 92 Q CB 0.798 29.456 28.738 -0.133 0.000 1.467 92 Q HN -0.146 nan 8.270 nan 0.000 0.394 93 N N 1.089 119.240 118.700 -0.915 0.000 2.347 93 N HA 0.188 4.923 4.740 -0.010 0.000 0.253 93 N C -0.864 174.416 175.510 -0.384 0.000 1.274 93 N CA -0.435 52.076 53.050 -0.899 0.000 0.941 93 N CB 0.991 39.029 38.487 -0.748 0.000 1.200 93 N HN 0.627 nan 8.380 nan 0.000 0.514 94 R N 1.397 121.739 120.500 -0.263 0.000 2.357 94 R HA 0.333 4.667 4.340 -0.010 0.000 0.296 94 R C -0.619 175.610 176.300 -0.118 0.000 1.052 94 R CA -0.235 55.773 56.100 -0.153 0.000 0.988 94 R CB 0.124 30.358 30.300 -0.110 0.000 1.025 94 R HN 0.561 nan 8.270 nan 0.000 0.469 95 I N 4.062 124.575 120.570 -0.095 0.000 2.441 95 I HA 0.308 4.472 4.170 -0.010 0.000 0.295 95 I C -0.543 175.537 176.117 -0.063 0.000 0.994 95 I CA -0.915 60.342 61.300 -0.072 0.000 1.144 95 I CB 2.010 39.972 38.000 -0.064 0.000 1.314 95 I HN 0.600 nan 8.210 nan 0.000 0.445 96 c N 3.774 122.339 118.600 -0.057 0.000 2.455 96 c HA 0.743 5.307 4.570 -0.010 0.000 0.320 96 c C 0.318 174.375 174.090 -0.056 0.000 1.226 96 c CA -0.410 55.883 56.329 -0.061 0.000 1.569 96 c CB 1.355 43.825 42.510 -0.065 0.000 2.200 96 c HN 0.752 nan 8.230 nan 0.000 0.491 97 T N 0.755 115.273 114.554 -0.060 0.000 2.916 97 T HA 0.459 4.804 4.350 -0.010 0.000 0.292 97 T C -0.296 174.359 174.700 -0.075 0.000 1.064 97 T CA -0.404 61.666 62.100 -0.050 0.000 1.011 97 T CB 0.965 69.813 68.868 -0.033 0.000 1.152 97 T HN 0.732 nan 8.240 nan 0.000 0.510 98 c N 2.360 120.927 118.600 -0.056 0.000 2.539 98 c HA 0.515 5.079 4.570 -0.010 0.000 0.392 98 c C 1.218 175.258 174.090 -0.083 0.000 1.269 98 c CA -0.868 55.407 56.329 -0.089 0.000 2.250 98 c CB -0.437 42.083 42.510 0.016 0.000 2.584 98 c HN 0.990 nan 8.230 nan 0.000 0.589 99 R N 2.452 122.832 120.500 -0.200 0.000 2.738 99 R HA 0.313 4.647 4.340 -0.010 0.000 0.268 99 R C -2.709 173.621 176.300 0.049 0.000 1.062 99 R CA -0.613 55.412 56.100 -0.125 0.000 1.158 99 R CB -0.432 29.727 30.300 -0.235 0.000 1.046 99 R HN 0.377 nan 8.270 nan 0.000 0.493 100 P HA 0.022 nan 4.420 nan 0.000 0.265 100 P C 0.269 177.735 177.300 0.276 0.000 1.187 100 P CA 1.267 64.453 63.100 0.144 0.000 0.766 100 P CB 0.672 32.426 31.700 0.090 0.000 0.820 101 G N -0.540 108.409 108.800 0.247 0.000 2.175 101 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.244 101 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.244 101 G C -0.559 174.464 174.900 0.206 0.000 0.982 101 G CA -0.563 44.666 45.100 0.215 0.000 0.641 101 G HN 0.382 nan 8.290 nan 0.000 0.527 102 W N -0.521 120.820 121.300 0.068 0.000 2.967 102 W HA 0.801 5.456 4.660 -0.010 0.000 0.342 102 W C 0.133 176.754 176.519 0.170 0.000 1.162 102 W CA -1.143 56.265 57.345 0.104 0.000 1.085 102 W CB 0.594 30.068 29.460 0.024 0.000 1.460 102 W HN 0.382 nan 8.180 nan 0.000 0.584 103 Y N -1.175 119.269 120.300 0.240 0.000 2.669 103 Y HA 0.674 5.219 4.550 -0.010 0.000 0.335 103 Y C -0.820 175.158 175.900 0.130 0.000 1.116 103 Y CA -2.692 55.488 58.100 0.133 0.000 1.081 103 Y CB 0.543 39.041 38.460 0.063 0.000 1.297 103 Y HN 0.472 nan 8.280 nan 0.000 0.484 104 c N 2.655 121.248 118.600 -0.011 0.000 2.373 104 c HA 0.719 5.283 4.570 -0.010 0.000 0.354 104 c C 1.407 175.366 174.090 -0.217 0.000 1.249 104 c CA 0.339 56.595 56.329 -0.121 0.000 1.784 104 c CB -0.983 41.532 42.510 0.009 0.000 2.408 104 c HN 1.002 nan 8.230 nan 0.000 0.542 105 A N 5.152 127.767 122.820 -0.342 0.000 1.855 105 A HA 0.197 4.511 4.320 -0.010 0.000 0.213 105 A C 0.718 178.279 177.584 -0.038 0.000 1.195 105 A CA 0.829 52.748 52.037 -0.197 0.000 0.610 105 A CB -0.157 18.724 19.000 -0.199 0.000 0.837 105 A HN 0.790 nan 8.150 nan 0.000 0.444 106 L N 1.132 122.327 121.223 -0.047 0.000 2.377 106 L HA 0.365 4.699 4.340 -0.010 0.000 0.270 106 L C -0.748 176.114 176.870 -0.014 0.000 0.991 106 L CA -0.561 54.270 54.840 -0.015 0.000 0.851 106 L CB 1.789 43.839 42.059 -0.016 0.000 1.218 106 L HN 0.183 nan 8.230 nan 0.000 0.420 107 S N 3.647 119.348 115.700 0.002 0.000 2.579 107 S HA 0.178 4.642 4.470 -0.010 0.000 0.275 107 S C -0.153 174.446 174.600 -0.002 0.000 1.345 107 S CA -0.167 58.034 58.200 0.002 0.000 1.031 107 S CB 1.126 64.334 63.200 0.013 0.000 0.892 107 S HN 0.525 nan 8.310 nan 0.000 0.529 108 K N 0.616 121.013 120.400 -0.005 0.000 2.185 108 K HA 0.250 4.564 4.320 -0.010 0.000 0.240 108 K C 1.064 177.664 176.600 0.000 0.000 0.983 108 K CA -0.740 55.544 56.287 -0.005 0.000 0.873 108 K CB 0.526 33.019 32.500 -0.011 0.000 1.118 108 K HN 0.440 nan 8.250 nan 0.000 0.441 109 Q N 0.766 120.568 119.800 0.004 0.000 2.242 109 Q HA -0.224 4.110 4.340 -0.010 0.000 0.211 109 Q C -0.350 175.653 176.000 0.006 0.000 0.992 109 Q CA 1.724 57.531 55.803 0.008 0.000 0.889 109 Q CB 0.079 28.826 28.738 0.014 0.000 0.913 109 Q HN 0.587 nan 8.270 nan 0.000 0.422 110 E N -2.030 118.169 120.200 -0.001 0.000 2.349 110 E HA 0.413 4.757 4.350 -0.010 0.000 0.290 110 E C -0.488 176.101 176.600 -0.019 0.000 0.901 110 E CA 0.263 56.658 56.400 -0.009 0.000 0.800 110 E CB 0.911 30.604 29.700 -0.012 0.000 1.303 110 E HN 0.214 nan 8.360 nan 0.000 0.397 111 G N 1.998 110.788 108.800 -0.017 0.000 2.443 111 G HA2 -0.162 3.793 3.960 -0.010 0.000 0.209 111 G HA3 -0.162 3.793 3.960 -0.010 0.000 0.209 111 G C -1.098 173.790 174.900 -0.019 0.000 1.176 111 G CA -0.374 44.713 45.100 -0.023 0.000 1.074 111 G HN 0.891 nan 8.290 nan 0.000 0.577 112 c N -0.018 118.565 118.600 -0.028 0.000 2.698 112 c HA 0.872 5.436 4.570 -0.010 0.000 0.309 112 c C 1.516 175.582 174.090 -0.039 0.000 1.186 112 c CA 0.338 56.649 56.329 -0.031 0.000 1.474 112 c CB 1.517 44.005 42.510 -0.036 0.000 2.020 112 c HN 1.026 nan 8.230 nan 0.000 0.474 113 R N 1.874 122.352 120.500 -0.037 0.000 2.123 113 R HA 0.338 4.673 4.340 -0.010 0.000 0.209 113 R C -0.406 175.867 176.300 -0.045 0.000 1.078 113 R CA 0.533 56.611 56.100 -0.036 0.000 1.028 113 R CB 0.198 30.483 30.300 -0.025 0.000 0.939 113 R HN 0.615 nan 8.270 nan 0.000 0.463 114 L N 0.866 122.058 121.223 -0.052 0.000 2.409 114 L HA 0.426 4.761 4.340 -0.010 0.000 0.272 114 L C -1.588 175.233 176.870 -0.082 0.000 0.980 114 L CA -0.487 54.319 54.840 -0.056 0.000 0.826 114 L CB 1.897 43.931 42.059 -0.042 0.000 1.268 114 L HN 0.052 nan 8.230 nan 0.000 0.407 115 c N 3.895 122.459 118.600 -0.060 0.000 2.366 115 c HA 0.979 5.543 4.570 -0.010 0.000 0.345 115 c C 0.440 174.616 174.090 0.143 0.000 1.209 115 c CA -0.155 56.163 56.329 -0.020 0.000 2.050 115 c CB 0.610 43.082 42.510 -0.063 0.000 2.359 115 c HN 1.010 nan 8.230 nan 0.000 0.527 116 A N 3.722 126.590 122.820 0.081 0.000 2.515 116 A HA 0.923 5.237 4.320 -0.010 0.000 0.296 116 A C -3.067 174.492 177.584 -0.042 0.000 1.094 116 A CA -1.345 50.719 52.037 0.044 0.000 0.718 116 A CB 1.235 20.111 19.000 -0.207 0.000 1.307 116 A HN 0.592 nan 8.150 nan 0.000 0.408 117 P HA 0.415 nan 4.420 nan 0.000 0.279 117 P C -0.692 176.506 177.300 -0.170 0.000 1.239 117 P CA -0.229 62.401 63.100 -0.783 0.000 0.789 117 P CB 0.441 31.647 31.700 -0.823 0.000 0.933 118 L N 2.406 123.529 121.223 -0.167 0.000 2.490 118 L HA 0.145 4.479 4.340 -0.010 0.000 0.274 118 L C 1.526 178.307 176.870 -0.147 0.000 1.201 118 L CA -0.036 54.740 54.840 -0.107 0.000 0.869 118 L CB -0.046 41.956 42.059 -0.096 0.000 1.123 118 L HN 0.403 nan 8.230 nan 0.000 0.484 119 R N 2.705 123.113 120.500 -0.153 0.000 2.811 119 R HA 0.072 4.406 4.340 -0.010 0.000 0.265 119 R C -0.546 175.683 176.300 -0.118 0.000 1.026 119 R CA -0.136 55.884 56.100 -0.133 0.000 1.142 119 R CB 0.505 30.720 30.300 -0.142 0.000 1.027 119 R HN 0.420 nan 8.270 nan 0.000 0.465 120 K N 2.826 123.162 120.400 -0.105 0.000 2.265 120 K HA 0.223 4.537 4.320 -0.010 0.000 0.267 120 K C -0.950 175.605 176.600 -0.076 0.000 0.994 120 K CA -0.477 55.760 56.287 -0.083 0.000 0.860 120 K CB 1.751 34.208 32.500 -0.072 0.000 1.099 120 K HN 0.585 nan 8.250 nan 0.000 0.448 121 c N 4.619 123.188 118.600 -0.052 0.000 2.322 121 c HA 0.261 4.825 4.570 -0.010 0.000 0.343 121 c C 1.115 175.226 174.090 0.036 0.000 1.190 121 c CA -0.736 55.583 56.329 -0.017 0.000 1.704 121 c CB -0.901 41.613 42.510 0.007 0.000 2.293 121 c HN 0.634 nan 8.230 nan 0.000 0.523 122 R N 3.183 123.720 120.500 0.062 0.000 2.896 122 R HA 0.191 4.525 4.340 -0.010 0.000 0.283 122 R C -2.490 173.916 176.300 0.177 0.000 1.201 122 R CA -0.987 55.178 56.100 0.110 0.000 1.178 122 R CB -0.461 29.902 30.300 0.107 0.000 1.152 122 R HN 0.342 nan 8.270 nan 0.000 0.590 123 P HA 0.045 nan 4.420 nan 0.000 0.270 123 P C 0.242 177.614 177.300 0.121 0.000 1.242 123 P CA 0.902 64.072 63.100 0.116 0.000 0.768 123 P CB 0.627 32.384 31.700 0.094 0.000 0.820 124 G N 2.198 111.012 108.800 0.023 0.000 2.428 124 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.199 124 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.199 124 G C -0.264 174.331 174.900 -0.509 0.000 1.005 124 G CA -0.528 44.429 45.100 -0.240 0.000 0.671 124 G HN 0.397 nan 8.290 nan 0.000 0.485 125 F N 0.797 120.739 119.950 -0.014 0.000 2.561 125 F HA 0.746 5.267 4.527 -0.010 0.000 0.321 125 F C 0.704 176.470 175.800 -0.057 0.000 1.065 125 F CA -0.347 57.634 58.000 -0.031 0.000 0.934 125 F CB 2.273 41.256 39.000 -0.029 0.000 1.215 125 F HN 0.301 nan 8.300 nan 0.000 0.471 126 G N 0.083 108.950 108.800 0.112 0.000 2.533 126 G HA2 0.527 4.481 3.960 -0.010 0.000 0.304 126 G HA3 0.527 4.481 3.960 -0.010 0.000 0.304 126 G C -1.614 173.291 174.900 0.009 0.000 1.263 126 G CA -0.868 44.239 45.100 0.012 0.000 0.964 126 G HN 0.460 nan 8.290 nan 0.000 0.479 127 V N 2.458 122.358 119.914 -0.023 0.000 2.393 127 V HA 0.230 4.344 4.120 -0.010 0.000 0.257 127 V C 1.574 177.649 176.094 -0.032 0.000 1.040 127 V CA 0.638 62.919 62.300 -0.032 0.000 1.097 127 V CB -0.183 31.614 31.823 -0.043 0.000 1.101 127 V HN 0.996 nan 8.190 nan 0.000 0.479 128 A N 6.721 129.527 122.820 -0.024 0.000 1.829 128 A HA -0.019 4.295 4.320 -0.010 0.000 0.216 128 A C 1.219 178.785 177.584 -0.030 0.000 1.207 128 A CA 1.216 53.239 52.037 -0.023 0.000 0.622 128 A CB 0.008 18.998 19.000 -0.017 0.000 0.846 128 A HN 0.664 nan 8.150 nan 0.000 0.447 129 R N -0.909 119.569 120.500 -0.037 0.000 2.628 129 R HA 0.448 4.782 4.340 -0.010 0.000 0.288 129 R C -2.855 173.415 176.300 -0.050 0.000 0.980 129 R CA -1.849 54.229 56.100 -0.038 0.000 0.891 129 R CB 2.021 32.301 30.300 -0.033 0.000 1.188 129 R HN 0.271 nan 8.270 nan 0.000 0.450 130 P HA 0.360 nan 4.420 nan 0.000 0.341 130 P C -0.408 176.864 177.300 -0.048 0.000 1.332 130 P CA -0.424 62.646 63.100 -0.049 0.000 0.769 130 P CB 0.615 32.296 31.700 -0.032 0.000 1.726 131 G N -2.015 106.766 108.800 -0.031 0.000 2.599 131 G HA2 -0.051 3.903 3.960 -0.010 0.000 0.235 131 G HA3 -0.051 3.903 3.960 -0.010 0.000 0.235 131 G C 0.172 175.084 174.900 0.021 0.000 3.235 131 G CA -0.226 44.866 45.100 -0.012 0.000 0.824 131 G HN 0.488 nan 8.290 nan 0.000 0.510 132 T N 0.038 114.617 114.554 0.042 0.000 3.541 132 T HA 0.105 4.449 4.350 -0.010 0.000 0.255 132 T C 1.746 176.510 174.700 0.107 0.000 1.158 132 T CA 1.585 63.739 62.100 0.090 0.000 1.000 132 T CB -0.129 68.788 68.868 0.081 0.000 1.008 132 T HN 0.550 nan 8.240 nan 0.000 0.568 133 E N 0.872 121.126 120.200 0.090 0.000 2.066 133 E HA 0.095 4.439 4.350 -0.010 0.000 0.207 133 E C 1.640 178.314 176.600 0.122 0.000 0.937 133 E CA 0.982 57.433 56.400 0.085 0.000 0.906 133 E CB -0.390 29.342 29.700 0.054 0.000 0.986 133 E HN 0.506 nan 8.360 nan 0.000 0.490 134 T N -1.106 113.520 114.554 0.122 0.000 3.604 134 T HA 0.296 4.640 4.350 -0.010 0.000 0.305 134 T C -0.393 174.418 174.700 0.184 0.000 0.978 134 T CA -0.430 61.767 62.100 0.162 0.000 0.999 134 T CB -0.375 68.551 68.868 0.097 0.000 1.204 134 T HN 0.116 nan 8.240 nan 0.000 0.476 135 S N -0.245 115.535 115.700 0.134 0.000 2.566 135 S HA 0.565 5.029 4.470 -0.010 0.000 0.273 135 S C -1.133 173.263 174.600 -0.340 0.000 1.157 135 S CA -0.792 57.388 58.200 -0.033 0.000 0.938 135 S CB 1.933 65.112 63.200 -0.036 0.000 1.087 135 S HN 0.146 nan 8.310 nan 0.000 0.474 136 D N 1.112 121.054 120.400 -0.763 0.000 2.354 136 D HA 0.210 4.845 4.640 -0.010 0.000 0.238 136 D C 0.116 176.168 176.300 -0.412 0.000 1.250 136 D CA -0.066 53.354 54.000 -0.967 0.000 0.911 136 D CB 1.002 41.269 40.800 -0.888 0.000 1.163 136 D HN 0.415 nan 8.370 nan 0.000 0.456 137 V N 1.304 121.028 119.914 -0.317 0.000 2.811 137 V HA 0.101 4.215 4.120 -0.010 0.000 0.302 137 V C 0.102 176.104 176.094 -0.153 0.000 1.063 137 V CA -0.419 61.771 62.300 -0.182 0.000 1.088 137 V CB 1.539 33.277 31.823 -0.140 0.000 0.982 137 V HN 0.291 nan 8.190 nan 0.000 0.485 138 V N 3.529 123.380 119.914 -0.106 0.000 2.311 138 V HA 0.278 4.393 4.120 -0.010 0.000 0.275 138 V C 0.105 176.164 176.094 -0.058 0.000 1.022 138 V CA -0.633 61.618 62.300 -0.082 0.000 0.830 138 V CB 0.750 32.536 31.823 -0.061 0.000 1.012 138 V HN 0.936 nan 8.190 nan 0.000 0.452 139 c N 4.975 123.536 118.600 -0.065 0.000 2.539 139 c HA 0.637 5.202 4.570 -0.010 0.000 0.392 139 c C 0.396 174.501 174.090 0.025 0.000 1.269 139 c CA -0.372 55.937 56.329 -0.033 0.000 2.250 139 c CB 0.519 42.967 42.510 -0.103 0.000 2.584 139 c HN 0.967 nan 8.230 nan 0.000 0.589 140 K N 2.842 123.312 120.400 0.117 0.000 2.523 140 K HA 0.418 4.733 4.320 -0.010 0.000 0.257 140 K C -3.021 173.738 176.600 0.264 0.000 0.932 140 K CA -1.172 55.212 56.287 0.162 0.000 0.812 140 K CB 2.002 34.542 32.500 0.066 0.000 1.326 140 K HN 0.230 nan 8.250 nan 0.000 0.433 141 P HA 0.045 nan 4.420 nan 0.000 0.267 141 P C -0.615 176.639 177.300 -0.077 0.000 1.200 141 P CA -0.375 62.699 63.100 -0.043 0.000 0.772 141 P CB 0.406 32.084 31.700 -0.037 0.000 0.855 142 c N 2.919 121.423 118.600 -0.161 0.000 2.576 142 c HA 0.468 5.032 4.570 -0.010 0.000 0.401 142 c C 1.138 175.191 174.090 -0.062 0.000 1.314 142 c CA -0.250 56.021 56.329 -0.097 0.000 1.855 142 c CB -0.730 41.719 42.510 -0.101 0.000 2.537 142 c HN 0.573 nan 8.230 nan 0.000 0.578 143 A N 6.095 128.892 122.820 -0.038 0.000 2.425 143 A HA 0.479 4.793 4.320 -0.010 0.000 0.249 143 A C -2.181 175.407 177.584 0.007 0.000 1.084 143 A CA -0.895 51.133 52.037 -0.015 0.000 0.781 143 A CB -0.309 18.685 19.000 -0.010 0.000 1.019 143 A HN 0.725 nan 8.150 nan 0.000 0.490 144 P HA 0.140 nan 4.420 nan 0.000 0.257 144 P C 0.994 178.353 177.300 0.098 0.000 1.162 144 P CA 2.186 65.330 63.100 0.074 0.000 0.762 144 P CB 0.286 32.015 31.700 0.047 0.000 0.753 145 G N 1.519 110.446 108.800 0.211 0.000 2.192 145 G HA2 -0.143 3.811 3.960 -0.010 0.000 0.193 145 G HA3 -0.143 3.811 3.960 -0.010 0.000 0.193 145 G C 0.168 175.020 174.900 -0.079 0.000 0.999 145 G CA 0.159 45.399 45.100 0.233 0.000 0.659 145 G HN 0.823 nan 8.290 nan 0.000 0.503 146 T N -1.359 113.041 114.554 -0.256 0.000 2.838 146 T HA 0.926 5.270 4.350 -0.010 0.000 0.292 146 T C -0.500 174.045 174.700 -0.258 0.000 1.113 146 T CA -0.220 61.677 62.100 -0.337 0.000 1.008 146 T CB 2.887 71.661 68.868 -0.156 0.000 1.259 146 T HN 1.740 nan 8.240 nan 0.000 0.520 147 F N -1.894 117.845 119.950 -0.351 0.000 3.122 147 F HA 0.811 5.332 4.527 -0.010 0.000 0.325 147 F C -1.749 173.987 175.800 -0.105 0.000 1.162 147 F CA -0.624 57.267 58.000 -0.182 0.000 0.876 147 F CB 1.013 39.953 39.000 -0.100 0.000 1.429 147 F HN 1.115 nan 8.300 nan 0.000 0.484 148 S N 1.093 116.673 115.700 -0.200 0.000 2.481 148 S HA 0.237 4.701 4.470 -0.010 0.000 0.262 148 S C -1.427 173.199 174.600 0.044 0.000 1.061 148 S CA -0.606 57.409 58.200 -0.308 0.000 1.039 148 S CB 0.397 63.467 63.200 -0.216 0.000 1.170 148 S HN 1.156 nan 8.310 nan 0.000 0.437 149 N N 1.615 120.413 118.700 0.164 0.000 2.484 149 N HA 0.140 4.874 4.740 -0.010 0.000 0.245 149 N C -0.291 175.270 175.510 0.085 0.000 1.184 149 N CA -0.123 53.035 53.050 0.180 0.000 0.884 149 N CB 0.636 39.271 38.487 0.248 0.000 1.182 149 N HN 0.688 nan 8.380 nan 0.000 0.493 150 T N -0.867 113.709 114.554 0.037 0.000 2.971 150 T HA 0.257 4.602 4.350 -0.010 0.000 0.304 150 T C -1.011 173.698 174.700 0.016 0.000 1.038 150 T CA -0.424 61.686 62.100 0.017 0.000 1.007 150 T CB 0.967 69.827 68.868 -0.013 0.000 1.055 150 T HN 0.088 nan 8.240 nan 0.000 0.451 151 T N 3.952 118.517 114.554 0.017 0.000 3.688 151 T HA 0.424 4.768 4.350 -0.010 0.000 0.307 151 T C 0.007 174.701 174.700 -0.009 0.000 1.382 151 T CA -0.137 61.969 62.100 0.010 0.000 1.136 151 T CB -0.258 68.616 68.868 0.009 0.000 1.207 151 T HN 0.512 nan 8.240 nan 0.000 0.854 152 S N 0.899 116.589 115.700 -0.016 0.000 2.566 152 S HA 0.477 4.941 4.470 -0.010 0.000 0.298 152 S C 1.173 175.750 174.600 -0.039 0.000 1.083 152 S CA -0.768 57.415 58.200 -0.028 0.000 0.978 152 S CB 1.300 64.483 63.200 -0.029 0.000 1.073 152 S HN 0.489 nan 8.310 nan 0.000 0.491 153 S N 1.264 116.937 115.700 -0.046 0.000 2.575 153 S HA 0.086 4.550 4.470 -0.010 0.000 0.215 153 S C 1.186 175.757 174.600 -0.048 0.000 0.966 153 S CA 0.630 58.796 58.200 -0.056 0.000 0.911 153 S CB -0.321 62.838 63.200 -0.069 0.000 0.780 153 S HN 0.853 nan 8.310 nan 0.000 0.514 154 T N -1.897 112.633 114.554 -0.041 0.000 3.174 154 T HA 0.185 4.529 4.350 -0.010 0.000 0.252 154 T C 0.019 174.692 174.700 -0.044 0.000 0.984 154 T CA -0.112 61.965 62.100 -0.037 0.000 1.113 154 T CB -0.703 68.148 68.868 -0.028 0.000 1.088 154 T HN 0.132 nan 8.240 nan 0.000 0.442 155 D N 2.758 123.129 120.400 -0.049 0.000 2.443 155 D HA 0.345 4.979 4.640 -0.010 0.000 0.234 155 D C 0.407 176.658 176.300 -0.082 0.000 1.172 155 D CA 0.236 54.194 54.000 -0.069 0.000 0.878 155 D CB 0.557 41.310 40.800 -0.079 0.000 1.204 155 D HN 0.761 nan 8.370 nan 0.000 0.453 156 I N -3.024 117.482 120.570 -0.108 0.000 3.206 156 I HA 0.382 4.547 4.170 -0.010 0.000 0.313 156 I C -0.598 175.410 176.117 -0.181 0.000 1.103 156 I CA -1.222 60.010 61.300 -0.112 0.000 0.985 156 I CB 1.709 39.658 38.000 -0.085 0.000 1.240 156 I HN 0.136 nan 8.210 nan 0.000 0.464 157 c N 3.866 122.367 118.600 -0.166 0.000 2.658 157 c HA 0.179 4.743 4.570 -0.010 0.000 0.376 157 c C 1.020 174.963 174.090 -0.245 0.000 1.202 157 c CA -0.445 55.746 56.329 -0.230 0.000 1.435 157 c CB -2.402 40.019 42.510 -0.149 0.000 2.076 157 c HN 0.642 nan 8.230 nan 0.000 0.569 158 R N 2.837 123.112 120.500 -0.375 0.000 2.438 158 R HA 0.362 4.696 4.340 -0.010 0.000 0.287 158 R C -2.857 173.362 176.300 -0.136 0.000 1.077 158 R CA -1.348 54.603 56.100 -0.248 0.000 1.034 158 R CB -0.152 29.993 30.300 -0.258 0.000 0.993 158 R HN 0.243 nan 8.270 nan 0.000 0.459 159 P HA -0.034 nan 4.420 nan 0.000 0.267 159 P C -0.704 176.659 177.300 0.106 0.000 1.200 159 P CA 0.139 63.238 63.100 -0.001 0.000 0.772 159 P CB 0.327 32.040 31.700 0.021 0.000 0.855 160 H N 0.109 119.280 119.070 0.169 0.000 2.790 160 H HA 0.042 4.592 4.556 -0.010 0.000 0.358 160 H C 0.828 176.184 175.328 0.047 0.000 1.103 160 H CA 0.036 56.138 56.048 0.091 0.000 1.426 160 H CB 0.362 30.127 29.762 0.005 0.000 1.424 160 H HN 0.394 nan 8.280 nan 0.000 0.599 161 Q N 3.947 123.837 119.800 0.150 0.000 2.431 161 Q HA 0.072 4.406 4.340 -0.010 0.000 0.234 161 Q C -0.452 175.573 176.000 0.041 0.000 1.203 161 Q CA -0.313 55.535 55.803 0.074 0.000 0.902 161 Q CB 0.006 28.766 28.738 0.038 0.000 1.455 161 Q HN 0.566 nan 8.270 nan 0.000 0.515 162 I N 4.882 125.480 120.570 0.047 0.000 2.471 162 I HA 0.021 4.185 4.170 -0.010 0.000 0.294 162 I C -0.325 175.794 176.117 0.004 0.000 1.123 162 I CA -0.536 60.775 61.300 0.019 0.000 1.336 162 I CB -0.071 37.945 38.000 0.027 0.000 1.430 162 I HN 0.713 nan 8.210 nan 0.000 0.533 163 c N 6.075 124.667 118.600 -0.012 0.000 2.639 163 c HA 0.045 4.609 4.570 -0.010 0.000 0.360 163 c C 2.017 176.100 174.090 -0.011 0.000 1.351 163 c CA -0.404 55.917 56.329 -0.013 0.000 2.408 163 c CB 0.463 42.959 42.510 -0.024 0.000 2.517 163 c HN 0.845 nan 8.230 nan 0.000 0.696 164 N N 0.018 118.712 118.700 -0.009 0.000 2.084 164 N HA -0.074 4.661 4.740 -0.010 0.000 0.190 164 N C -0.074 175.429 175.510 -0.012 0.000 1.030 164 N CA 1.205 54.250 53.050 -0.008 0.000 0.849 164 N CB 0.067 38.550 38.487 -0.007 0.000 1.012 164 N HN 0.502 nan 8.380 nan 0.000 0.423 165 V N 1.179 121.084 119.914 -0.016 0.000 2.444 165 V HA 0.316 4.430 4.120 -0.010 0.000 0.294 165 V C -0.498 175.580 176.094 -0.026 0.000 1.022 165 V CA -0.971 61.317 62.300 -0.019 0.000 0.850 165 V CB 1.776 33.589 31.823 -0.017 0.000 0.992 165 V HN -0.149 nan 8.190 nan 0.000 0.426 166 V N 5.199 125.095 119.914 -0.031 0.000 2.446 166 V HA 0.320 4.434 4.120 -0.010 0.000 0.276 166 V C 1.082 177.150 176.094 -0.044 0.000 1.030 166 V CA 0.906 63.180 62.300 -0.043 0.000 1.033 166 V CB 0.500 32.293 31.823 -0.050 0.000 0.993 166 V HN 1.079 nan 8.190 nan 0.000 0.477 167 A N 6.110 128.902 122.820 -0.048 0.000 2.109 167 A HA 0.368 4.682 4.320 -0.010 0.000 0.220 167 A C 0.621 178.172 177.584 -0.055 0.000 1.613 167 A CA 0.365 52.375 52.037 -0.045 0.000 0.620 167 A CB -0.239 18.737 19.000 -0.041 0.000 1.212 167 A HN 0.589 nan 8.150 nan 0.000 0.508 168 I N 1.614 122.144 120.570 -0.066 0.000 2.325 168 I HA 0.326 4.490 4.170 -0.010 0.000 0.291 168 I C -2.128 173.923 176.117 -0.110 0.000 1.019 168 I CA -2.021 59.232 61.300 -0.079 0.000 1.302 168 I CB 1.085 39.039 38.000 -0.077 0.000 1.401 168 I HN 0.163 nan 8.210 nan 0.000 0.485 169 P HA 0.156 nan 4.420 nan 0.000 0.278 169 P C -0.128 177.031 177.300 -0.234 0.000 1.270 169 P CA -0.394 62.615 63.100 -0.151 0.000 0.800 169 P CB 0.416 32.047 31.700 -0.115 0.000 1.142 170 G N 0.095 108.694 108.800 -0.336 0.000 2.470 170 G HA2 0.528 4.482 3.960 -0.010 0.000 0.320 170 G HA3 0.528 4.482 3.960 -0.010 0.000 0.320 170 G C -0.886 173.819 174.900 -0.326 0.000 1.245 170 G CA -0.416 44.325 45.100 -0.598 0.000 0.935 170 G HN 0.574 nan 8.290 nan 0.000 0.476 171 N N 0.246 118.863 118.700 -0.138 0.000 2.531 171 N HA 0.531 5.265 4.740 -0.010 0.000 0.290 171 N C 0.637 176.266 175.510 0.199 0.000 1.257 171 N CA -0.570 52.496 53.050 0.027 0.000 0.863 171 N CB 1.695 40.176 38.487 -0.010 0.000 1.320 171 N HN 0.358 nan 8.380 nan 0.000 0.538 172 A N -0.650 122.244 122.820 0.125 0.000 2.252 172 A HA 0.115 4.429 4.320 -0.010 0.000 0.207 172 A C 0.944 178.604 177.584 0.127 0.000 1.194 172 A CA 0.446 52.552 52.037 0.115 0.000 0.809 172 A CB -0.728 18.246 19.000 -0.042 0.000 0.814 172 A HN 0.612 nan 8.150 nan 0.000 0.482 173 S N -1.241 114.541 115.700 0.136 0.000 2.539 173 S HA 0.408 4.872 4.470 -0.010 0.000 0.226 173 S C 0.442 175.157 174.600 0.192 0.000 1.054 173 S CA 0.154 58.436 58.200 0.136 0.000 0.910 173 S CB 0.153 63.389 63.200 0.060 0.000 0.818 173 S HN 0.523 nan 8.310 nan 0.000 0.490 174 M N 1.143 120.790 119.600 0.078 0.000 2.550 174 M HA 0.398 4.872 4.480 -0.010 0.000 0.292 174 M C -1.694 174.322 176.300 -0.473 0.000 1.221 174 M CA -0.761 54.468 55.300 -0.118 0.000 0.873 174 M CB 1.998 34.550 32.600 -0.079 0.000 1.727 174 M HN -0.115 nan 8.290 nan 0.000 0.459 175 D N 1.356 121.256 120.400 -0.833 0.000 2.339 175 D HA 0.533 5.167 4.640 -0.010 0.000 0.245 175 D C -0.335 175.752 176.300 -0.355 0.000 1.115 175 D CA 0.209 53.719 54.000 -0.817 0.000 0.917 175 D CB 1.351 41.681 40.800 -0.784 0.000 1.192 175 D HN 0.663 nan 8.370 nan 0.000 0.428 176 A N 1.653 124.308 122.820 -0.276 0.000 2.429 176 A HA 0.406 4.720 4.320 -0.010 0.000 0.242 176 A C -0.330 177.169 177.584 -0.142 0.000 1.088 176 A CA -0.247 51.656 52.037 -0.223 0.000 0.784 176 A CB 0.312 19.189 19.000 -0.205 0.000 1.038 176 A HN 0.366 nan 8.150 nan 0.000 0.501 177 V N -0.321 119.526 119.914 -0.112 0.000 2.769 177 V HA 0.417 4.531 4.120 -0.010 0.000 0.312 177 V C 0.188 176.248 176.094 -0.057 0.000 1.061 177 V CA -0.852 61.403 62.300 -0.076 0.000 0.931 177 V CB 1.195 32.977 31.823 -0.068 0.000 1.010 177 V HN 1.113 nan 8.190 nan 0.000 0.433 178 c N 0.000 118.575 118.600 -0.041 0.000 2.653 178 c HA 0.000 4.564 4.570 -0.010 0.000 0.325 178 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 178 c CB 0.000 42.497 42.510 -0.022 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568