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 3ak9_1_A DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.521 175.510 0.018 0.000 1.280 13 N CA 0.000 53.060 53.050 0.016 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 2.578 123.812 121.223 0.019 0.000 2.439 14 L HA 0.305 4.643 4.340 -0.003 0.000 0.269 14 L C 0.401 177.290 176.870 0.031 0.000 1.179 14 L CA 0.018 54.867 54.840 0.016 0.000 0.828 14 L CB 0.618 42.682 42.059 0.008 0.000 1.106 14 L HN -0.020 nan 8.230 nan 0.000 0.467 15 L N 2.100 123.337 121.223 0.024 0.000 2.417 15 L HA 0.165 4.503 4.340 -0.003 0.000 0.268 15 L C -0.174 176.729 176.870 0.056 0.000 1.158 15 L CA -0.390 54.478 54.840 0.046 0.000 0.819 15 L CB 0.305 42.381 42.059 0.027 0.000 1.112 15 L HN 0.424 nan 8.230 nan 0.000 0.458 16 Y N 2.216 122.513 120.300 -0.005 0.000 2.610 16 Y HA 0.189 4.738 4.550 -0.002 0.000 0.332 16 Y C 0.307 176.203 175.900 -0.007 0.000 1.201 16 Y CA 0.457 58.553 58.100 -0.006 0.000 1.465 16 Y CB 0.833 39.291 38.460 -0.005 0.000 1.283 16 Y HN 0.570 nan 8.280 nan 0.000 0.563 17 T N 5.546 119.501 114.554 -0.999 0.000 2.889 17 T HA 0.345 4.693 4.350 -0.003 0.000 0.315 17 T C 0.418 174.526 174.700 -0.987 0.000 1.291 17 T CA -0.829 60.768 62.100 -0.839 0.000 1.028 17 T CB 1.268 69.930 68.868 -0.342 0.000 1.235 17 T HN 0.804 nan 8.240 nan 0.000 0.491 18 R N 1.443 121.600 120.500 -0.572 0.000 2.285 18 R HA 0.078 4.416 4.340 -0.003 0.000 0.213 18 R C 0.949 177.144 176.300 -0.175 0.000 1.068 18 R CA 0.095 56.037 56.100 -0.264 0.000 1.004 18 R CB -0.087 30.163 30.300 -0.084 0.000 0.873 18 R HN 0.456 nan 8.270 nan 0.000 0.467 19 N N 2.448 121.035 118.700 -0.188 0.000 2.411 19 N HA -0.106 4.632 4.740 -0.003 0.000 0.265 19 N C -0.218 175.225 175.510 -0.111 0.000 1.266 19 N CA 0.463 53.438 53.050 -0.125 0.000 0.889 19 N CB 0.795 39.211 38.487 -0.119 0.000 1.069 19 N HN 0.166 nan 8.380 nan 0.000 0.476 20 D N 2.715 123.072 120.400 -0.072 0.000 2.358 20 D HA 0.002 4.640 4.640 -0.003 0.000 0.224 20 D C 0.134 176.410 176.300 -0.040 0.000 1.123 20 D CA -0.320 53.650 54.000 -0.050 0.000 0.833 20 D CB -0.299 40.483 40.800 -0.029 0.000 0.946 20 D HN 0.094 nan 8.370 nan 0.000 0.505 21 V N 1.929 121.815 119.914 -0.048 0.000 2.720 21 V HA -0.012 4.107 4.120 -0.003 0.000 0.307 21 V C 1.302 177.378 176.094 -0.032 0.000 1.071 21 V CA 0.084 62.361 62.300 -0.040 0.000 1.199 21 V CB 0.349 32.144 31.823 -0.046 0.000 0.900 21 V HN 0.491 nan 8.190 nan 0.000 0.494 22 S N 3.590 119.277 115.700 -0.021 0.000 2.569 22 S HA 0.007 4.476 4.470 -0.003 0.000 0.274 22 S C 1.197 175.790 174.600 -0.013 0.000 1.353 22 S CA 0.451 58.643 58.200 -0.013 0.000 1.023 22 S CB 0.636 63.831 63.200 -0.008 0.000 0.876 22 S HN 0.900 nan 8.310 nan 0.000 0.540 23 E N 1.244 121.441 120.200 -0.005 0.000 2.085 23 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 23 E C 2.003 178.602 176.600 -0.003 0.000 0.994 23 E CA 1.528 57.926 56.400 -0.002 0.000 0.801 23 E CB -0.458 29.246 29.700 0.007 0.000 0.743 23 E HN 0.768 nan 8.360 nan 0.000 0.453 24 S N 0.405 116.104 115.700 -0.001 0.000 2.356 24 S HA -0.170 4.298 4.470 -0.003 0.000 0.223 24 S C 1.552 176.150 174.600 -0.002 0.000 1.032 24 S CA 1.716 59.916 58.200 -0.000 0.000 1.005 24 S CB -0.346 62.855 63.200 0.001 0.000 0.867 24 S HN 0.308 nan 8.310 nan 0.000 0.449 25 D N 0.953 121.349 120.400 -0.006 0.000 2.144 25 D HA -0.017 4.621 4.640 -0.003 0.000 0.200 25 D C 2.087 178.380 176.300 -0.012 0.000 0.978 25 D CA 0.970 54.965 54.000 -0.008 0.000 0.833 25 D CB -0.241 40.551 40.800 -0.013 0.000 0.961 25 D HN 0.485 nan 8.370 nan 0.000 0.470 26 K N 0.657 121.047 120.400 -0.017 0.000 2.009 26 K HA -0.117 4.201 4.320 -0.003 0.000 0.210 26 K C 2.094 178.687 176.600 -0.012 0.000 1.049 26 K CA 1.086 57.360 56.287 -0.021 0.000 0.929 26 K CB 0.029 32.513 32.500 -0.026 0.000 0.714 26 K HN 0.056 nan 8.250 nan 0.000 0.440 27 K N 0.364 120.761 120.400 -0.005 0.000 2.026 27 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 27 K C 2.248 178.852 176.600 0.006 0.000 1.048 27 K CA 1.365 57.653 56.287 0.001 0.000 0.929 27 K CB -0.190 32.312 32.500 0.003 0.000 0.713 27 K HN 0.143 nan 8.250 nan 0.000 0.439 28 A N 0.887 123.711 122.820 0.007 0.000 1.902 28 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 28 A C 2.202 179.800 177.584 0.024 0.000 1.181 28 A CA 2.031 54.077 52.037 0.014 0.000 0.623 28 A CB -0.873 18.135 19.000 0.013 0.000 0.818 28 A HN 0.271 nan 8.150 nan 0.000 0.443 29 T N -0.538 114.025 114.554 0.016 0.000 2.857 29 T HA -0.064 4.285 4.350 -0.003 0.000 0.266 29 T C 1.855 176.570 174.700 0.025 0.000 1.048 29 T CA 1.297 63.410 62.100 0.022 0.000 1.139 29 T CB -0.331 68.529 68.868 -0.014 0.000 0.874 29 T HN 0.140 nan 8.240 nan 0.000 0.455 30 V N 1.833 121.752 119.914 0.008 0.000 2.332 30 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 30 V C 2.745 178.854 176.094 0.025 0.000 1.055 30 V CA 1.647 63.952 62.300 0.008 0.000 1.038 30 V CB -0.491 31.331 31.823 -0.001 0.000 0.651 30 V HN 0.470 nan 8.190 nan 0.000 0.450 31 E N 0.119 120.335 120.200 0.026 0.000 2.077 31 E HA -0.227 4.122 4.350 -0.003 0.000 0.193 31 E C 2.194 178.819 176.600 0.042 0.000 0.989 31 E CA 1.473 57.890 56.400 0.028 0.000 0.800 31 E CB -0.216 29.495 29.700 0.020 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.452 32 L N 0.942 122.205 121.223 0.066 0.000 2.046 32 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 32 L C 2.472 179.442 176.870 0.167 0.000 1.077 32 L CA 1.381 56.279 54.840 0.098 0.000 0.747 32 L CB -0.679 41.474 42.059 0.156 0.000 0.896 32 L HN 0.142 nan 8.230 nan 0.000 0.432 33 L N -0.385 120.963 121.223 0.208 0.000 2.017 33 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 33 L C 2.354 179.279 176.870 0.091 0.000 1.073 33 L CA 1.369 56.329 54.840 0.200 0.000 0.745 33 L CB -0.774 41.324 42.059 0.064 0.000 0.894 33 L HN 0.362 nan 8.230 nan 0.000 0.432 34 N N -0.177 118.554 118.700 0.052 0.000 2.223 34 N HA -0.191 4.547 4.740 -0.003 0.000 0.185 34 N C 1.894 177.422 175.510 0.029 0.000 1.016 34 N CA 0.965 54.034 53.050 0.031 0.000 0.863 34 N CB -0.235 38.266 38.487 0.023 0.000 0.983 34 N HN 0.283 nan 8.380 nan 0.000 0.429 35 R N 0.817 121.331 120.500 0.024 0.000 2.081 35 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 35 R C 1.699 178.007 176.300 0.014 0.000 1.131 35 R CA 1.191 57.297 56.100 0.010 0.000 0.960 35 R CB 0.164 30.457 30.300 -0.011 0.000 0.856 35 R HN 0.186 nan 8.270 nan 0.000 0.436 36 Q N -0.116 119.682 119.800 -0.004 0.000 2.083 36 Q HA -0.077 4.261 4.340 -0.003 0.000 0.198 36 Q C 2.263 178.282 176.000 0.031 0.000 0.969 36 Q CA 1.176 56.974 55.803 -0.009 0.000 0.838 36 Q CB -0.255 28.401 28.738 -0.136 0.000 0.900 36 Q HN 0.234 nan 8.270 nan 0.000 0.436 37 V N 1.479 121.392 119.914 -0.002 0.000 2.287 37 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 37 V C 2.361 178.509 176.094 0.090 0.000 1.053 37 V CA 1.592 63.904 62.300 0.019 0.000 1.027 37 V CB -0.592 31.236 31.823 0.008 0.000 0.646 37 V HN 0.253 nan 8.190 nan 0.000 0.447 38 I N 0.471 121.083 120.570 0.071 0.000 2.179 38 I HA -0.326 3.842 4.170 -0.003 0.000 0.242 38 I C 2.804 178.971 176.117 0.084 0.000 1.088 38 I CA 2.155 63.495 61.300 0.066 0.000 1.357 38 I CB -0.451 37.575 38.000 0.044 0.000 1.051 38 I HN 0.513 nan 8.210 nan 0.000 0.409 39 Q N 0.032 119.896 119.800 0.108 0.000 2.245 39 Q HA -0.147 4.191 4.340 -0.003 0.000 0.201 39 Q C 2.112 178.166 176.000 0.089 0.000 0.955 39 Q CA 1.289 57.140 55.803 0.080 0.000 0.870 39 Q CB -0.491 28.277 28.738 0.049 0.000 0.945 39 Q HN 0.318 nan 8.270 nan 0.000 0.461 40 F N 1.642 121.563 119.950 -0.050 0.000 2.146 40 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 40 F C 2.101 177.879 175.800 -0.037 0.000 1.096 40 F CA 0.788 58.759 58.000 -0.049 0.000 1.275 40 F CB -0.185 38.811 39.000 -0.006 0.000 1.008 40 F HN 0.003 nan 8.300 nan 0.000 0.480 41 I N -0.397 120.272 120.570 0.164 0.000 2.179 41 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 41 I C 2.257 178.391 176.117 0.028 0.000 1.088 41 I CA 1.664 63.014 61.300 0.083 0.000 1.357 41 I CB -0.447 37.595 38.000 0.071 0.000 1.051 41 I HN 0.031 nan 8.210 nan 0.000 0.409 42 D N 0.937 121.349 120.400 0.020 0.000 2.123 42 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 42 D C 2.026 178.291 176.300 -0.058 0.000 0.992 42 D CA 1.224 55.220 54.000 -0.008 0.000 0.833 42 D CB -0.065 40.737 40.800 0.003 0.000 0.954 42 D HN 0.115 nan 8.370 nan 0.000 0.455 43 L N 0.156 121.309 121.223 -0.117 0.000 2.131 43 L HA -0.088 4.251 4.340 -0.003 0.000 0.210 43 L C 2.278 179.041 176.870 -0.178 0.000 1.092 43 L CA 1.389 56.096 54.840 -0.221 0.000 0.759 43 L CB -0.515 41.273 42.059 -0.452 0.000 0.903 43 L HN -0.075 nan 8.230 nan 0.000 0.435 44 S N -0.585 115.047 115.700 -0.112 0.000 2.368 44 S HA -0.143 4.325 4.470 -0.003 0.000 0.225 44 S C 1.903 176.437 174.600 -0.111 0.000 1.030 44 S CA 1.515 59.668 58.200 -0.078 0.000 0.999 44 S CB -0.392 62.797 63.200 -0.018 0.000 0.844 44 S HN 0.430 nan 8.310 nan 0.000 0.459 45 L N 0.756 121.927 121.223 -0.087 0.000 2.056 45 L HA -0.055 4.283 4.340 -0.003 0.000 0.207 45 L C 2.251 179.015 176.870 -0.178 0.000 1.078 45 L CA 1.124 55.909 54.840 -0.093 0.000 0.749 45 L CB -0.619 41.428 42.059 -0.020 0.000 0.901 45 L HN 0.277 nan 8.230 nan 0.000 0.433 46 I N -0.303 120.154 120.570 -0.187 0.000 2.208 46 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 46 I C 2.524 178.406 176.117 -0.393 0.000 1.097 46 I CA 1.506 62.603 61.300 -0.339 0.000 1.363 46 I CB -0.417 37.436 38.000 -0.244 0.000 1.051 46 I HN 0.258 nan 8.210 nan 0.000 0.413 47 T N 0.452 114.872 114.554 -0.224 0.000 2.746 47 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 47 T C 1.994 176.471 174.700 -0.371 0.000 1.039 47 T CA 1.103 63.100 62.100 -0.170 0.000 1.142 47 T CB -0.084 68.767 68.868 -0.029 0.000 0.866 47 T HN 0.167 nan 8.240 nan 0.000 0.444 48 K N 0.854 120.944 120.400 -0.517 0.000 2.097 48 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 48 K C 2.458 178.371 176.600 -1.145 0.000 1.050 48 K CA 1.049 56.751 56.287 -0.975 0.000 0.938 48 K CB -0.418 31.432 32.500 -1.084 0.000 0.718 48 K HN 0.286 nan 8.250 nan 0.000 0.442 49 Q N 0.916 120.335 119.800 -0.636 0.000 2.112 49 Q HA -0.136 4.202 4.340 -0.003 0.000 0.206 49 Q C 1.779 177.683 176.000 -0.159 0.000 0.987 49 Q CA 2.246 57.914 55.803 -0.224 0.000 0.858 49 Q CB -0.319 28.319 28.738 -0.166 0.000 0.905 49 Q HN 0.274 nan 8.270 nan 0.000 0.420 50 A N -0.874 121.758 122.820 -0.314 0.000 1.897 50 A HA -0.170 4.148 4.320 -0.003 0.000 0.215 50 A C 1.986 179.392 177.584 -0.297 0.000 1.181 50 A CA 1.599 53.452 52.037 -0.307 0.000 0.620 50 A CB -1.091 17.819 19.000 -0.150 0.000 0.821 50 A HN 0.736 nan 8.150 nan 0.000 0.443 51 H N -1.693 117.152 119.070 -0.375 0.000 2.353 51 H HA -0.225 4.330 4.556 -0.003 0.000 0.298 51 H C 1.769 177.145 175.328 0.080 0.000 1.103 51 H CA 2.505 58.382 56.048 -0.286 0.000 1.293 51 H CB -0.191 29.230 29.762 -0.568 0.000 1.372 51 H HN 0.614 nan 8.280 nan 0.000 0.501 52 W N 0.423 121.776 121.300 0.087 0.000 2.418 52 W HA 0.037 4.695 4.660 -0.002 0.000 0.292 52 W C 1.274 177.840 176.519 0.079 0.000 1.213 52 W CA 0.546 57.943 57.345 0.086 0.000 1.283 52 W CB -0.483 29.046 29.460 0.115 0.000 1.119 52 W HN 0.357 nan 8.180 nan 0.000 0.542 53 N N 0.070 118.921 118.700 0.250 0.000 2.203 53 N HA 0.063 4.802 4.740 -0.003 0.000 0.207 53 N C 0.454 176.102 175.510 0.230 0.000 1.130 53 N CA 0.149 53.354 53.050 0.259 0.000 0.861 53 N CB 0.196 38.851 38.487 0.281 0.000 1.005 53 N HN 0.186 nan 8.380 nan 0.000 0.507 54 M N 0.640 120.276 119.600 0.061 0.000 2.288 54 M HA 0.468 4.946 4.480 -0.003 0.000 0.334 54 M C -0.047 176.403 176.300 0.250 0.000 1.150 54 M CA -0.415 54.987 55.300 0.170 0.000 1.118 54 M CB 1.472 34.111 32.600 0.066 0.000 1.501 54 M HN -0.121 nan 8.290 nan 0.000 0.462 55 R N 1.030 121.659 120.500 0.214 0.000 2.692 55 R HA 0.935 5.273 4.340 -0.003 0.000 0.269 55 R C -0.611 175.743 176.300 0.089 0.000 1.030 55 R CA -0.440 55.671 56.100 0.018 0.000 0.882 55 R CB 1.295 31.513 30.300 -0.137 0.000 1.250 55 R HN 1.209 nan 8.270 nan 0.000 0.465 56 G N 0.219 109.044 108.800 0.041 0.000 2.318 56 G HA2 0.306 4.265 3.960 -0.003 0.000 0.367 56 G HA3 0.306 4.265 3.960 -0.003 0.000 0.367 56 G C -1.006 173.946 174.900 0.087 0.000 1.260 56 G CA -0.449 44.685 45.100 0.056 0.000 1.055 56 G HN 0.964 nan 8.290 nan 0.000 0.484 57 A N -0.165 122.692 122.820 0.062 0.000 2.567 57 A HA 0.473 4.791 4.320 -0.003 0.000 0.240 57 A C 1.329 178.953 177.584 0.065 0.000 1.053 57 A CA 1.843 53.911 52.037 0.052 0.000 0.755 57 A CB -0.264 18.755 19.000 0.031 0.000 0.978 57 A HN 2.565 nan 8.150 nan 0.000 0.507 58 N N 0.174 118.906 118.700 0.053 0.000 2.782 58 N HA -0.240 4.498 4.740 -0.003 0.000 0.251 58 N C 0.091 175.620 175.510 0.032 0.000 1.101 58 N CA 1.478 54.540 53.050 0.020 0.000 0.764 58 N CB -1.990 36.487 38.487 -0.016 0.000 1.122 58 N HN 0.818 nan 8.380 nan 0.000 0.561 59 F N 0.710 120.637 119.950 -0.039 0.000 2.065 59 F HA -0.115 4.411 4.527 -0.002 0.000 0.298 59 F C 2.061 177.833 175.800 -0.046 0.000 1.112 59 F CA 2.090 60.062 58.000 -0.047 0.000 1.212 59 F CB -0.576 38.382 39.000 -0.069 0.000 0.975 59 F HN 0.221 nan 8.300 nan 0.000 0.476 60 I N 0.794 121.215 120.570 -0.250 0.000 2.252 60 I HA -0.088 4.081 4.170 -0.003 0.000 0.245 60 I C 2.362 178.292 176.117 -0.312 0.000 1.102 60 I CA 1.708 62.767 61.300 -0.403 0.000 1.385 60 I CB -1.070 36.895 38.000 -0.058 0.000 1.064 60 I HN 0.212 nan 8.210 nan 0.000 0.414 61 A N -0.587 122.108 122.820 -0.208 0.000 1.930 61 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 61 A C 2.338 179.770 177.584 -0.254 0.000 1.175 61 A CA 1.792 53.711 52.037 -0.198 0.000 0.627 61 A CB -1.051 17.852 19.000 -0.162 0.000 0.815 61 A HN 0.303 nan 8.150 nan 0.000 0.443 62 V N -0.586 119.173 119.914 -0.259 0.000 2.379 62 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 62 V C 2.418 178.328 176.094 -0.307 0.000 1.044 62 V CA 2.337 64.475 62.300 -0.270 0.000 1.036 62 V CB -0.994 30.720 31.823 -0.182 0.000 0.664 62 V HN 0.849 nan 8.190 nan 0.000 0.453 63 H N 0.904 119.665 119.070 -0.515 0.000 2.319 63 H HA -0.220 4.334 4.556 -0.003 0.000 0.297 63 H C 2.272 177.463 175.328 -0.228 0.000 1.097 63 H CA 2.516 58.263 56.048 -0.503 0.000 1.285 63 H CB 0.002 29.130 29.762 -1.057 0.000 1.368 63 H HN 0.532 nan 8.280 nan 0.000 0.495 64 E N -0.250 119.803 120.200 -0.245 0.000 2.106 64 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 64 E C 2.389 178.791 176.600 -0.329 0.000 0.984 64 E CA 0.975 57.236 56.400 -0.232 0.000 0.806 64 E CB -0.139 29.473 29.700 -0.146 0.000 0.750 64 E HN 0.556 nan 8.360 nan 0.000 0.458 65 M N 0.865 120.225 119.600 -0.401 0.000 2.108 65 M HA -0.201 4.277 4.480 -0.003 0.000 0.261 65 M C 1.970 177.694 176.300 -0.961 0.000 1.066 65 M CA 1.494 56.436 55.300 -0.598 0.000 1.107 65 M CB -0.007 32.232 32.600 -0.600 0.000 1.356 65 M HN 0.119 nan 8.290 nan 0.000 0.406 66 L N -0.198 120.552 121.223 -0.789 0.000 2.201 66 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 66 L C 1.861 178.393 176.870 -0.563 0.000 1.105 66 L CA 0.886 55.282 54.840 -0.740 0.000 0.775 66 L CB -0.912 40.890 42.059 -0.429 0.000 0.913 66 L HN 0.282 nan 8.230 nan 0.000 0.440 67 D N 0.264 120.340 120.400 -0.540 0.000 2.144 67 D HA -0.128 4.510 4.640 -0.003 0.000 0.199 67 D C 2.147 178.271 176.300 -0.293 0.000 0.984 67 D CA 1.438 55.160 54.000 -0.463 0.000 0.834 67 D CB -0.235 40.318 40.800 -0.412 0.000 0.955 67 D HN 0.300 nan 8.370 nan 0.000 0.465 68 G N 0.111 108.736 108.800 -0.291 0.000 2.418 68 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 68 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 68 G C 1.354 176.206 174.900 -0.081 0.000 1.158 68 G CA 0.314 45.324 45.100 -0.149 0.000 0.771 68 G HN 0.149 nan 8.290 nan 0.000 0.545 69 F N 1.327 121.007 119.950 -0.450 0.000 2.102 69 F HA -0.007 4.518 4.527 -0.003 0.000 0.298 69 F C 2.636 178.313 175.800 -0.204 0.000 1.105 69 F CA 1.088 58.714 58.000 -0.624 0.000 1.239 69 F CB -1.098 37.564 39.000 -0.563 0.000 0.991 69 F HN 0.132 nan 8.300 nan 0.000 0.474 70 R N 0.649 121.151 120.500 0.002 0.000 2.083 70 R HA -0.145 4.194 4.340 -0.003 0.000 0.237 70 R C 2.015 178.325 176.300 0.017 0.000 1.137 70 R CA 2.376 58.462 56.100 -0.024 0.000 0.951 70 R CB -1.308 28.897 30.300 -0.158 0.000 0.851 70 R HN 0.202 nan 8.270 nan 0.000 0.434 71 T N 0.415 114.966 114.554 -0.005 0.000 2.684 71 T HA -0.146 4.203 4.350 -0.003 0.000 0.267 71 T C 1.797 176.542 174.700 0.076 0.000 1.036 71 T CA 1.723 63.835 62.100 0.020 0.000 1.148 71 T CB -0.592 68.276 68.868 0.001 0.000 0.863 71 T HN 0.475 nan 8.240 nan 0.000 0.436 72 A N 1.065 123.979 122.820 0.157 0.000 1.898 72 A HA 0.053 4.371 4.320 -0.003 0.000 0.216 72 A C 2.323 180.100 177.584 0.323 0.000 1.181 72 A CA 1.074 53.264 52.037 0.254 0.000 0.620 72 A CB -0.807 18.531 19.000 0.563 0.000 0.819 72 A HN 0.470 nan 8.150 nan 0.000 0.442 73 L N 0.031 121.464 121.223 0.350 0.000 2.012 73 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 73 L C 3.073 180.129 176.870 0.310 0.000 1.073 73 L CA 2.002 57.066 54.840 0.373 0.000 0.748 73 L CB -1.111 41.059 42.059 0.184 0.000 0.891 73 L HN 0.668 nan 8.230 nan 0.000 0.431 74 T N -3.669 110.984 114.554 0.165 0.000 2.788 74 T HA -0.237 4.112 4.350 -0.003 0.000 0.268 74 T C 1.505 176.247 174.700 0.069 0.000 1.044 74 T CA 1.472 63.635 62.100 0.106 0.000 1.139 74 T CB -0.415 68.486 68.868 0.055 0.000 0.867 74 T HN 0.296 nan 8.240 nan 0.000 0.454 75 D N 0.990 121.405 120.400 0.025 0.000 2.084 75 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 75 D C 2.179 178.428 176.300 -0.084 0.000 0.990 75 D CA 1.295 55.253 54.000 -0.069 0.000 0.826 75 D CB -0.343 40.358 40.800 -0.165 0.000 0.971 75 D HN 0.506 nan 8.370 nan 0.000 0.453 76 H N -0.385 118.741 119.070 0.094 0.000 2.353 76 H HA -0.063 4.491 4.556 -0.004 0.000 0.300 76 H C 2.317 177.596 175.328 -0.082 0.000 1.090 76 H CA 1.571 57.635 56.048 0.026 0.000 1.327 76 H CB -0.509 29.324 29.762 0.118 0.000 1.383 76 H HN 0.329 nan 8.280 nan 0.000 0.508 77 L N 0.052 121.331 121.223 0.093 0.000 2.141 77 L HA -0.001 4.337 4.340 -0.003 0.000 0.209 77 L C 1.912 178.775 176.870 -0.011 0.000 1.094 77 L CA 1.998 56.826 54.840 -0.020 0.000 0.763 77 L CB -0.661 41.453 42.059 0.092 0.000 0.908 77 L HN -0.056 nan 8.230 nan 0.000 0.437 78 D N 0.141 120.547 120.400 0.009 0.000 2.097 78 D HA -0.196 4.443 4.640 -0.003 0.000 0.195 78 D C 1.929 178.213 176.300 -0.026 0.000 0.989 78 D CA 1.975 55.971 54.000 -0.007 0.000 0.827 78 D CB -0.011 40.785 40.800 -0.006 0.000 0.966 78 D HN 0.435 nan 8.370 nan 0.000 0.456 79 T N -0.182 114.353 114.554 -0.032 0.000 2.746 79 T HA -0.158 4.191 4.350 -0.003 0.000 0.267 79 T C 2.016 176.673 174.700 -0.071 0.000 1.039 79 T CA 1.211 63.284 62.100 -0.046 0.000 1.142 79 T CB -0.213 68.636 68.868 -0.031 0.000 0.866 79 T HN 0.214 nan 8.240 nan 0.000 0.444 80 M N 0.840 120.391 119.600 -0.083 0.000 2.099 80 M HA -0.021 4.457 4.480 -0.003 0.000 0.262 80 M C 2.888 179.145 176.300 -0.071 0.000 1.067 80 M CA 1.525 56.762 55.300 -0.104 0.000 1.124 80 M CB -0.511 32.023 32.600 -0.109 0.000 1.353 80 M HN 0.310 nan 8.290 nan 0.000 0.410 81 A N 0.500 123.291 122.820 -0.049 0.000 1.908 81 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 81 A C 1.908 179.471 177.584 -0.035 0.000 1.181 81 A CA 1.911 53.930 52.037 -0.030 0.000 0.627 81 A CB -0.741 18.250 19.000 -0.015 0.000 0.818 81 A HN 0.564 nan 8.150 nan 0.000 0.445 82 E N -1.268 118.907 120.200 -0.041 0.000 2.208 82 E HA -0.149 4.200 4.350 -0.003 0.000 0.193 82 E C 2.204 178.771 176.600 -0.056 0.000 0.988 82 E CA 0.810 57.185 56.400 -0.042 0.000 0.828 82 E CB -0.070 29.607 29.700 -0.038 0.000 0.763 82 E HN 0.457 nan 8.360 nan 0.000 0.478 83 R N 1.445 121.900 120.500 -0.075 0.000 2.096 83 R HA -0.075 4.264 4.340 -0.003 0.000 0.235 83 R C 1.979 178.232 176.300 -0.079 0.000 1.127 83 R CA 1.567 57.611 56.100 -0.095 0.000 0.968 83 R CB -0.615 29.598 30.300 -0.146 0.000 0.861 83 R HN 0.135 nan 8.270 nan 0.000 0.440 84 A N -0.347 122.435 122.820 -0.063 0.000 1.902 84 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 84 A C 2.280 179.841 177.584 -0.038 0.000 1.181 84 A CA 1.793 53.804 52.037 -0.043 0.000 0.623 84 A CB -0.657 18.329 19.000 -0.025 0.000 0.818 84 A HN 0.181 nan 8.150 nan 0.000 0.443 85 V N -0.198 119.694 119.914 -0.036 0.000 2.427 85 V HA -0.289 3.830 4.120 -0.003 0.000 0.248 85 V C 2.541 178.610 176.094 -0.043 0.000 1.051 85 V CA 2.099 64.380 62.300 -0.032 0.000 1.048 85 V CB -0.964 30.844 31.823 -0.025 0.000 0.666 85 V HN 0.637 nan 8.190 nan 0.000 0.456 86 Q N -0.191 119.578 119.800 -0.052 0.000 2.181 86 Q HA -0.121 4.217 4.340 -0.003 0.000 0.205 86 Q C 1.900 177.857 176.000 -0.071 0.000 0.980 86 Q CA 1.350 57.116 55.803 -0.062 0.000 0.862 86 Q CB -0.192 28.506 28.738 -0.066 0.000 0.905 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 L N -1.081 120.103 121.223 -0.064 0.000 2.612 87 L HA 0.184 4.522 4.340 -0.003 0.000 0.230 87 L C 1.003 177.839 176.870 -0.056 0.000 1.140 87 L CA 0.344 55.146 54.840 -0.064 0.000 0.896 87 L CB 0.101 42.126 42.059 -0.057 0.000 1.065 87 L HN 0.418 nan 8.230 nan 0.000 0.447 88 G N -0.427 108.341 108.800 -0.052 0.000 2.176 88 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.232 88 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.232 88 G C 0.498 175.387 174.900 -0.019 0.000 0.986 88 G CA -0.241 44.836 45.100 -0.039 0.000 0.643 88 G HN 0.500 nan 8.290 nan 0.000 0.522 89 G N -1.158 107.630 108.800 -0.020 0.000 2.557 89 G HA2 0.637 4.596 3.960 -0.003 0.000 0.292 89 G HA3 0.637 4.596 3.960 -0.003 0.000 0.292 89 G C -0.209 174.687 174.900 -0.007 0.000 1.237 89 G CA -0.001 45.093 45.100 -0.010 0.000 0.978 89 G HN 0.920 nan 8.290 nan 0.000 0.498 90 V N 0.708 120.621 119.914 -0.001 0.000 2.370 90 V HA 0.566 4.684 4.120 -0.003 0.000 0.283 90 V C 0.720 176.815 176.094 0.002 0.000 1.023 90 V CA -0.778 61.523 62.300 0.001 0.000 0.857 90 V CB 0.887 32.714 31.823 0.006 0.000 0.985 90 V HN 0.992 nan 8.190 nan 0.000 0.443 91 A N 6.545 129.365 122.820 0.000 0.000 2.409 91 A HA 0.698 5.017 4.320 -0.003 0.000 0.262 91 A C -0.423 177.166 177.584 0.008 0.000 1.113 91 A CA -0.201 51.837 52.037 0.002 0.000 0.790 91 A CB 0.064 19.062 19.000 -0.002 0.000 1.046 91 A HN 0.821 nan 8.150 nan 0.000 0.496 92 L N 2.858 124.089 121.223 0.013 0.000 2.298 92 L HA 0.616 4.954 4.340 -0.003 0.000 0.284 92 L C 0.927 177.810 176.870 0.022 0.000 1.013 92 L CA -0.106 54.744 54.840 0.017 0.000 0.824 92 L CB 1.886 43.955 42.059 0.017 0.000 1.221 92 L HN 0.885 nan 8.230 nan 0.000 0.418 93 G N 0.613 109.427 108.800 0.023 0.000 4.765 93 G HA2 0.087 4.045 3.960 -0.003 0.000 0.276 93 G HA3 0.087 4.045 3.960 -0.003 0.000 0.276 93 G C 0.236 175.154 174.900 0.029 0.000 0.986 93 G CA 0.031 45.148 45.100 0.028 0.000 0.755 93 G HN 0.513 nan 8.290 nan 0.000 0.391 94 T N -2.685 111.885 114.554 0.026 0.000 2.882 94 T HA 0.371 4.720 4.350 -0.003 0.000 0.287 94 T C 1.574 176.292 174.700 0.029 0.000 1.014 94 T CA 0.487 62.603 62.100 0.026 0.000 1.049 94 T CB 1.610 70.492 68.868 0.023 0.000 1.001 94 T HN -0.145 nan 8.240 nan 0.000 0.525 95 T N 1.510 116.082 114.554 0.031 0.000 2.720 95 T HA -0.161 4.188 4.350 -0.003 0.000 0.268 95 T C 2.046 176.764 174.700 0.030 0.000 1.037 95 T CA 1.834 63.954 62.100 0.033 0.000 1.144 95 T CB -0.382 68.507 68.868 0.035 0.000 0.864 95 T HN 0.657 nan 8.240 nan 0.000 0.444 96 Q N 0.378 120.194 119.800 0.027 0.000 2.124 96 Q HA -0.003 4.336 4.340 -0.003 0.000 0.202 96 Q C 2.500 178.514 176.000 0.023 0.000 0.977 96 Q CA 0.897 56.715 55.803 0.024 0.000 0.850 96 Q CB -0.674 28.077 28.738 0.021 0.000 0.901 96 Q HN 0.349 nan 8.270 nan 0.000 0.429 97 V N 0.446 120.374 119.914 0.023 0.000 2.307 97 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 97 V C 1.951 178.060 176.094 0.025 0.000 1.045 97 V CA 1.229 63.542 62.300 0.023 0.000 1.024 97 V CB -0.494 31.342 31.823 0.022 0.000 0.651 97 V HN 0.342 nan 8.190 nan 0.000 0.449 98 I N 0.942 121.530 120.570 0.029 0.000 2.179 98 I HA -0.231 3.938 4.170 -0.003 0.000 0.242 98 I C 2.351 178.486 176.117 0.030 0.000 1.088 98 I CA 2.089 63.408 61.300 0.031 0.000 1.357 98 I CB -1.776 36.245 38.000 0.034 0.000 1.051 98 I HN 0.437 nan 8.210 nan 0.000 0.409 99 N N 0.586 119.304 118.700 0.030 0.000 2.166 99 N HA -0.192 4.546 4.740 -0.003 0.000 0.186 99 N C 2.051 177.577 175.510 0.026 0.000 1.019 99 N CA 1.702 54.771 53.050 0.031 0.000 0.856 99 N CB -0.040 38.466 38.487 0.031 0.000 0.993 99 N HN 0.207 nan 8.380 nan 0.000 0.426 100 S N -0.905 114.809 115.700 0.023 0.000 2.387 100 S HA 0.032 4.500 4.470 -0.003 0.000 0.226 100 S C 1.371 175.982 174.600 0.019 0.000 1.026 100 S CA 0.879 59.091 58.200 0.020 0.000 0.972 100 S CB -0.065 63.146 63.200 0.018 0.000 0.814 100 S HN 0.233 nan 8.310 nan 0.000 0.477 101 K N 0.773 121.185 120.400 0.020 0.000 2.380 101 K HA 0.199 4.518 4.320 -0.003 0.000 0.198 101 K C 0.661 177.272 176.600 0.019 0.000 1.070 101 K CA 0.059 56.357 56.287 0.018 0.000 1.040 101 K CB -0.204 32.307 32.500 0.018 0.000 0.903 101 K HN 0.324 nan 8.250 nan 0.000 0.549 102 T N 3.695 118.262 114.554 0.022 0.000 2.940 102 T HA 0.071 4.419 4.350 -0.003 0.000 0.309 102 T C -1.645 173.065 174.700 0.017 0.000 1.056 102 T CA -0.972 61.141 62.100 0.021 0.000 1.137 102 T CB 0.811 69.694 68.868 0.025 0.000 0.976 102 T HN 0.002 nan 8.240 nan 0.000 0.547 103 P HA 0.216 nan 4.420 nan 0.000 0.255 103 P C -0.077 177.229 177.300 0.011 0.000 1.248 103 P CA 0.120 63.225 63.100 0.008 0.000 0.807 103 P CB 0.172 31.872 31.700 0.000 0.000 1.150 104 L N 0.728 121.960 121.223 0.016 0.000 2.305 104 L HA 0.310 4.649 4.340 -0.003 0.000 0.281 104 L C 0.945 177.841 176.870 0.042 0.000 1.085 104 L CA -0.905 53.951 54.840 0.026 0.000 0.813 104 L CB 0.789 42.862 42.059 0.024 0.000 1.157 104 L HN -0.127 nan 8.230 nan 0.000 0.436 105 K N 2.309 122.736 120.400 0.045 0.000 2.489 105 K HA -0.004 4.315 4.320 -0.003 0.000 0.278 105 K C 0.351 176.993 176.600 0.070 0.000 1.000 105 K CA -0.093 56.220 56.287 0.044 0.000 1.012 105 K CB 0.679 33.196 32.500 0.028 0.000 0.903 105 K HN 0.587 nan 8.250 nan 0.000 0.485 106 S N 3.453 119.190 115.700 0.061 0.000 2.593 106 S HA -0.139 4.329 4.470 -0.003 0.000 0.300 106 S C -0.683 173.982 174.600 0.108 0.000 1.267 106 S CA -0.193 58.059 58.200 0.086 0.000 1.065 106 S CB -0.042 63.193 63.200 0.058 0.000 0.807 106 S HN 0.461 nan 8.310 nan 0.000 0.499 107 Y N 7.123 127.443 120.300 0.034 0.000 2.359 107 Y HA 0.367 4.915 4.550 -0.003 0.000 0.330 107 Y C -1.707 174.213 175.900 0.033 0.000 1.143 107 Y CA -1.885 56.239 58.100 0.040 0.000 1.318 107 Y CB 0.592 39.088 38.460 0.061 0.000 1.234 107 Y HN 0.533 nan 8.280 nan 0.000 0.522 108 P HA 0.053 nan 4.420 nan 0.000 0.271 108 P C -0.075 177.199 177.300 -0.043 0.000 1.216 108 P CA 0.239 63.217 63.100 -0.204 0.000 0.771 108 P CB 1.082 32.587 31.700 -0.325 0.000 0.864 109 L N 1.632 122.867 121.223 0.020 0.000 2.607 109 L HA 0.060 4.398 4.340 -0.003 0.000 0.228 109 L C 0.963 177.837 176.870 0.006 0.000 1.123 109 L CA 0.538 55.424 54.840 0.077 0.000 0.890 109 L CB -0.315 41.797 42.059 0.088 0.000 1.103 109 L HN 0.378 nan 8.230 nan 0.000 0.468 110 D N 0.305 120.668 120.400 -0.063 0.000 2.501 110 D HA 0.121 4.759 4.640 -0.003 0.000 0.224 110 D C 0.408 176.606 176.300 -0.169 0.000 1.202 110 D CA -0.253 53.702 54.000 -0.075 0.000 0.829 110 D CB -0.202 40.588 40.800 -0.017 0.000 1.023 110 D HN 0.324 nan 8.370 nan 0.000 0.499 111 I N -2.989 117.402 120.570 -0.298 0.000 2.577 111 I HA 0.581 4.750 4.170 -0.003 0.000 0.305 111 I C -0.000 175.827 176.117 -0.482 0.000 0.986 111 I CA -0.812 60.276 61.300 -0.354 0.000 1.189 111 I CB 1.681 39.410 38.000 -0.453 0.000 1.355 111 I HN -0.265 nan 8.210 nan 0.000 0.476 112 H N 1.377 120.470 119.070 0.038 0.000 2.998 112 H HA 0.276 4.830 4.556 -0.003 0.000 0.223 112 H C -0.051 175.419 175.328 0.237 0.000 0.906 112 H CA -0.367 55.812 56.048 0.218 0.000 1.014 112 H CB 0.311 30.147 29.762 0.123 0.000 1.389 112 H HN 0.613 nan 8.280 nan 0.000 0.467 113 N N 1.367 120.197 118.700 0.217 0.000 2.412 113 N HA -0.048 4.690 4.740 -0.003 0.000 0.254 113 N C 0.931 176.582 175.510 0.235 0.000 1.232 113 N CA -0.138 53.017 53.050 0.176 0.000 0.880 113 N CB 1.804 40.345 38.487 0.090 0.000 1.076 113 N HN -0.031 nan 8.380 nan 0.000 0.458 114 V N 1.994 122.040 119.914 0.220 0.000 2.317 114 V HA -0.303 3.815 4.120 -0.003 0.000 0.251 114 V C 2.238 178.427 176.094 0.159 0.000 1.065 114 V CA 1.661 64.088 62.300 0.210 0.000 1.049 114 V CB -0.420 31.493 31.823 0.150 0.000 0.651 114 V HN 0.714 nan 8.190 nan 0.000 0.450 115 Q N -0.568 119.293 119.800 0.102 0.000 2.124 115 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 115 Q C 2.068 178.101 176.000 0.056 0.000 0.977 115 Q CA 1.645 57.488 55.803 0.067 0.000 0.850 115 Q CB -0.558 28.206 28.738 0.043 0.000 0.901 115 Q HN 0.663 nan 8.270 nan 0.000 0.429 116 D N -0.262 120.158 120.400 0.034 0.000 2.097 116 D HA -0.127 4.511 4.640 -0.003 0.000 0.195 116 D C 1.885 178.158 176.300 -0.045 0.000 0.989 116 D CA 1.101 55.075 54.000 -0.043 0.000 0.827 116 D CB -0.341 40.388 40.800 -0.119 0.000 0.966 116 D HN 0.441 nan 8.370 nan 0.000 0.456 117 H N 0.134 119.249 119.070 0.076 0.000 2.353 117 H HA 0.011 4.565 4.556 -0.003 0.000 0.300 117 H C 2.254 177.662 175.328 0.132 0.000 1.090 117 H CA 0.739 56.876 56.048 0.148 0.000 1.327 117 H CB -0.078 29.786 29.762 0.169 0.000 1.383 117 H HN 0.047 nan 8.280 nan 0.000 0.508 118 L N 0.319 121.657 121.223 0.192 0.000 2.083 118 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 118 L C 2.151 179.080 176.870 0.099 0.000 1.083 118 L CA 1.382 56.290 54.840 0.114 0.000 0.752 118 L CB -0.209 41.889 42.059 0.065 0.000 0.899 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 K N -0.571 119.875 120.400 0.078 0.000 2.062 119 K HA -0.124 4.194 4.320 -0.003 0.000 0.205 119 K C 2.076 178.718 176.600 0.070 0.000 1.051 119 K CA 0.902 57.223 56.287 0.056 0.000 0.941 119 K CB -0.011 32.503 32.500 0.023 0.000 0.719 119 K HN 0.190 nan 8.250 nan 0.000 0.440 120 E N 1.083 121.324 120.200 0.069 0.000 2.072 120 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 120 E C 2.133 178.893 176.600 0.266 0.000 0.985 120 E CA 0.950 57.399 56.400 0.082 0.000 0.801 120 E CB -0.156 29.472 29.700 -0.119 0.000 0.750 120 E HN 0.293 nan 8.360 nan 0.000 0.452 121 L N 0.547 121.964 121.223 0.324 0.000 2.046 121 L HA -0.145 4.194 4.340 -0.003 0.000 0.208 121 L C 2.564 179.592 176.870 0.264 0.000 1.077 121 L CA 1.115 56.151 54.840 0.326 0.000 0.747 121 L CB -0.513 41.662 42.059 0.194 0.000 0.896 121 L HN 0.059 nan 8.230 nan 0.000 0.432 122 A N -0.141 122.771 122.820 0.153 0.000 1.902 122 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 122 A C 1.914 179.588 177.584 0.151 0.000 1.181 122 A CA 2.023 54.137 52.037 0.128 0.000 0.623 122 A CB -0.521 18.531 19.000 0.086 0.000 0.818 122 A HN 0.356 nan 8.150 nan 0.000 0.443 123 D N -0.541 119.937 120.400 0.131 0.000 2.117 123 D HA -0.119 4.520 4.640 -0.003 0.000 0.197 123 D C 2.221 178.589 176.300 0.113 0.000 0.987 123 D CA 1.299 55.359 54.000 0.101 0.000 0.829 123 D CB -0.269 40.575 40.800 0.073 0.000 0.961 123 D HN 0.473 nan 8.370 nan 0.000 0.460 124 R N -0.855 119.743 120.500 0.163 0.000 2.093 124 R HA -0.025 4.314 4.340 -0.003 0.000 0.224 124 R C 2.307 178.647 176.300 0.067 0.000 1.101 124 R CA 0.458 56.629 56.100 0.119 0.000 0.979 124 R CB -0.297 30.093 30.300 0.151 0.000 0.877 124 R HN 0.208 nan 8.270 nan 0.000 0.441 125 Y N 0.812 121.113 120.300 0.002 0.000 2.207 125 Y HA -0.222 4.326 4.550 -0.003 0.000 0.287 125 Y C 2.448 178.318 175.900 -0.049 0.000 1.156 125 Y CA 1.462 59.537 58.100 -0.042 0.000 1.182 125 Y CB -0.396 38.056 38.460 -0.014 0.000 0.979 125 Y HN 0.130 nan 8.280 nan 0.000 0.521 126 A N -0.811 122.085 122.820 0.128 0.000 1.930 126 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 126 A C 2.409 179.998 177.584 0.008 0.000 1.175 126 A CA 1.744 53.816 52.037 0.060 0.000 0.627 126 A CB -1.145 17.892 19.000 0.062 0.000 0.815 126 A HN 0.236 nan 8.150 nan 0.000 0.443 127 V N -0.322 119.593 119.914 0.001 0.000 2.295 127 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 127 V C 2.576 178.636 176.094 -0.057 0.000 1.049 127 V CA 2.112 64.398 62.300 -0.022 0.000 1.024 127 V CB -0.797 31.017 31.823 -0.015 0.000 0.648 127 V HN 0.377 nan 8.190 nan 0.000 0.447 128 V N 0.180 120.028 119.914 -0.110 0.000 2.358 128 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 128 V C 2.689 178.701 176.094 -0.137 0.000 1.047 128 V CA 1.873 64.072 62.300 -0.168 0.000 1.035 128 V CB -1.145 30.452 31.823 -0.378 0.000 0.658 128 V HN 0.549 nan 8.190 nan 0.000 0.452 129 A N 0.669 123.413 122.820 -0.126 0.000 1.877 129 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 129 A C 2.070 179.616 177.584 -0.065 0.000 1.186 129 A CA 2.163 54.147 52.037 -0.090 0.000 0.620 129 A CB -0.681 18.288 19.000 -0.051 0.000 0.822 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 N N 0.358 119.028 118.700 -0.049 0.000 2.188 130 N HA -0.105 4.633 4.740 -0.003 0.000 0.184 130 N C 1.119 176.594 175.510 -0.058 0.000 1.018 130 N CA 1.394 54.417 53.050 -0.044 0.000 0.858 130 N CB -0.438 38.032 38.487 -0.028 0.000 0.989 130 N HN 0.437 nan 8.380 nan 0.000 0.426 131 D N 0.466 120.827 120.400 -0.064 0.000 2.097 131 D HA -0.085 4.554 4.640 -0.003 0.000 0.197 131 D C 1.959 178.182 176.300 -0.128 0.000 0.984 131 D CA 0.523 54.474 54.000 -0.081 0.000 0.826 131 D CB -0.375 40.385 40.800 -0.066 0.000 0.973 131 D HN -0.022 nan 8.370 nan 0.000 0.460 132 V N 0.732 120.581 119.914 -0.109 0.000 2.515 132 V HA -0.159 3.959 4.120 -0.003 0.000 0.250 132 V C 2.407 178.395 176.094 -0.177 0.000 1.058 132 V CA 1.440 63.629 62.300 -0.184 0.000 1.064 132 V CB -0.185 31.634 31.823 -0.007 0.000 0.675 132 V HN 0.067 nan 8.190 nan 0.000 0.461 133 R N -0.201 120.237 120.500 -0.103 0.000 2.081 133 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 133 R C 2.386 178.638 176.300 -0.080 0.000 1.131 133 R CA 2.008 58.062 56.100 -0.076 0.000 0.960 133 R CB -0.172 30.091 30.300 -0.061 0.000 0.856 133 R HN 0.482 nan 8.270 nan 0.000 0.436 134 K N -0.347 119.997 120.400 -0.093 0.000 2.097 134 K HA -0.077 4.242 4.320 -0.003 0.000 0.206 134 K C 1.979 178.514 176.600 -0.108 0.000 1.049 134 K CA 1.321 57.557 56.287 -0.084 0.000 0.933 134 K CB -0.092 32.364 32.500 -0.075 0.000 0.717 134 K HN 0.191 nan 8.250 nan 0.000 0.442 135 A N 1.323 124.014 122.820 -0.215 0.000 1.972 135 A HA -0.144 4.175 4.320 -0.003 0.000 0.219 135 A C 2.042 179.568 177.584 -0.098 0.000 1.169 135 A CA 1.165 53.005 52.037 -0.328 0.000 0.635 135 A CB -0.645 17.823 19.000 -0.886 0.000 0.810 135 A HN 0.191 nan 8.150 nan 0.000 0.446 136 I N -0.187 120.377 120.570 -0.011 0.000 2.113 136 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 136 I C 2.631 178.810 176.117 0.105 0.000 1.064 136 I CA 1.544 62.936 61.300 0.154 0.000 1.320 136 I CB -0.656 37.389 38.000 0.076 0.000 1.028 136 I HN 0.392 nan 8.210 nan 0.000 0.406 137 G N -0.234 108.589 108.800 0.038 0.000 2.484 137 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.218 137 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.218 137 G C 1.480 176.398 174.900 0.029 0.000 1.130 137 G CA 0.271 45.386 45.100 0.025 0.000 0.784 137 G HN 0.443 nan 8.290 nan 0.000 0.543 138 E N 0.433 120.652 120.200 0.033 0.000 2.216 138 E HA 0.193 4.542 4.350 -0.003 0.000 0.192 138 E C 1.556 178.199 176.600 0.072 0.000 0.988 138 E CA 0.078 56.500 56.400 0.035 0.000 0.834 138 E CB 0.069 29.776 29.700 0.011 0.000 0.772 138 E HN 0.350 nan 8.360 nan 0.000 0.479 139 A N 1.712 124.611 122.820 0.132 0.000 2.524 139 A HA -0.033 4.285 4.320 -0.003 0.000 0.250 139 A C 0.555 178.171 177.584 0.052 0.000 1.078 139 A CA 0.231 52.348 52.037 0.133 0.000 0.761 139 A CB 0.185 19.292 19.000 0.178 0.000 1.012 139 A HN 0.084 nan 8.150 nan 0.000 0.500 140 K N 0.970 121.388 120.400 0.029 0.000 2.444 140 K HA 0.032 4.350 4.320 -0.003 0.000 0.193 140 K C -0.426 176.168 176.600 -0.010 0.000 1.024 140 K CA 0.593 56.885 56.287 0.008 0.000 1.077 140 K CB 0.157 32.660 32.500 0.006 0.000 0.833 140 K HN 0.803 nan 8.250 nan 0.000 0.517 141 D N -0.011 120.375 120.400 -0.023 0.000 2.696 141 D HA 0.098 4.736 4.640 -0.003 0.000 0.251 141 D C 0.053 176.316 176.300 -0.061 0.000 1.188 141 D CA -0.346 53.626 54.000 -0.047 0.000 0.876 141 D CB 1.557 42.317 40.800 -0.067 0.000 1.334 141 D HN -0.154 nan 8.370 nan 0.000 0.540 142 E N 1.501 121.670 120.200 -0.051 0.000 2.110 142 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 142 E C 0.911 177.465 176.600 -0.077 0.000 0.988 142 E CA 1.095 57.465 56.400 -0.051 0.000 0.804 142 E CB 0.166 29.843 29.700 -0.038 0.000 0.745 142 E HN 0.508 nan 8.360 nan 0.000 0.458 143 D N -0.201 120.146 120.400 -0.089 0.000 2.117 143 D HA -0.123 4.515 4.640 -0.003 0.000 0.197 143 D C 1.884 178.077 176.300 -0.179 0.000 0.987 143 D CA 1.527 55.460 54.000 -0.111 0.000 0.829 143 D CB -0.529 40.210 40.800 -0.102 0.000 0.961 143 D HN 0.144 nan 8.370 nan 0.000 0.460 144 T N 0.732 115.149 114.554 -0.229 0.000 2.746 144 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 144 T C 2.035 176.433 174.700 -0.502 0.000 1.039 144 T CA 1.527 63.366 62.100 -0.436 0.000 1.142 144 T CB -0.352 68.275 68.868 -0.403 0.000 0.866 144 T HN 0.201 nan 8.240 nan 0.000 0.444 145 A N 1.546 124.239 122.820 -0.211 0.000 1.908 145 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 145 A C 2.087 179.641 177.584 -0.049 0.000 1.181 145 A CA 2.239 54.248 52.037 -0.047 0.000 0.627 145 A CB -0.879 18.123 19.000 0.004 0.000 0.818 145 A HN 0.551 nan 8.150 nan 0.000 0.445 146 D N -0.479 119.867 120.400 -0.090 0.000 2.117 146 D HA -0.091 4.547 4.640 -0.003 0.000 0.198 146 D C 1.717 177.976 176.300 -0.070 0.000 0.982 146 D CA 1.222 55.185 54.000 -0.061 0.000 0.828 146 D CB -0.204 40.560 40.800 -0.060 0.000 0.967 146 D HN 0.488 nan 8.370 nan 0.000 0.464 147 I N -0.235 120.242 120.570 -0.155 0.000 2.163 147 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 147 I C 1.694 177.771 176.117 -0.066 0.000 1.085 147 I CA 0.690 61.898 61.300 -0.154 0.000 1.347 147 I CB -0.280 37.545 38.000 -0.291 0.000 1.044 147 I HN 0.056 nan 8.210 nan 0.000 0.408 148 F N 0.827 120.725 119.950 -0.086 0.000 2.234 148 F HA -0.157 4.368 4.527 -0.003 0.000 0.299 148 F C 2.717 178.457 175.800 -0.100 0.000 1.087 148 F CA 1.232 59.168 58.000 -0.107 0.000 1.340 148 F CB -1.670 37.280 39.000 -0.083 0.000 1.031 148 F HN 0.036 nan 8.300 nan 0.000 0.500 149 T N -0.097 114.519 114.554 0.104 0.000 2.777 149 T HA -0.107 4.242 4.350 -0.003 0.000 0.266 149 T C 2.353 177.040 174.700 -0.021 0.000 1.040 149 T CA 1.287 63.403 62.100 0.027 0.000 1.141 149 T CB -0.621 68.254 68.868 0.012 0.000 0.868 149 T HN 0.242 nan 8.240 nan 0.000 0.444 150 A N 1.532 124.345 122.820 -0.011 0.000 1.908 150 A HA 0.113 4.431 4.320 -0.003 0.000 0.218 150 A C 2.627 180.107 177.584 -0.175 0.000 1.181 150 A CA 1.898 53.935 52.037 -0.001 0.000 0.627 150 A CB -1.096 17.968 19.000 0.106 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.445 151 A N -0.947 121.681 122.820 -0.319 0.000 1.898 151 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 151 A C 2.489 179.885 177.584 -0.314 0.000 1.181 151 A CA 2.117 53.748 52.037 -0.677 0.000 0.620 151 A CB -0.987 17.830 19.000 -0.305 0.000 0.819 151 A HN 0.577 nan 8.150 nan 0.000 0.442 152 S N -0.621 114.994 115.700 -0.142 0.000 2.368 152 S HA -0.199 4.269 4.470 -0.003 0.000 0.225 152 S C 2.190 176.684 174.600 -0.177 0.000 1.030 152 S CA 1.510 59.640 58.200 -0.117 0.000 0.999 152 S CB -0.361 62.800 63.200 -0.065 0.000 0.844 152 S HN 0.600 nan 8.310 nan 0.000 0.459 153 R N 0.549 120.947 120.500 -0.171 0.000 2.091 153 R HA -0.086 4.252 4.340 -0.003 0.000 0.238 153 R C 2.025 178.143 176.300 -0.302 0.000 1.136 153 R CA 1.766 57.757 56.100 -0.182 0.000 0.959 153 R CB -0.452 29.776 30.300 -0.120 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.437 154 D N 0.334 120.494 120.400 -0.400 0.000 2.097 154 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 154 D C 1.925 177.559 176.300 -1.109 0.000 0.989 154 D CA 0.818 54.337 54.000 -0.803 0.000 0.827 154 D CB -0.081 40.366 40.800 -0.587 0.000 0.966 154 D HN 0.038 nan 8.370 nan 0.000 0.456 155 L N 1.073 121.936 121.223 -0.600 0.000 2.046 155 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 155 L C 1.712 178.436 176.870 -0.244 0.000 1.077 155 L CA 1.646 56.261 54.840 -0.374 0.000 0.747 155 L CB -0.852 41.062 42.059 -0.241 0.000 0.896 155 L HN 0.008 nan 8.230 nan 0.000 0.432 156 D N -0.578 119.687 120.400 -0.226 0.000 2.144 156 D HA -0.173 4.465 4.640 -0.003 0.000 0.200 156 D C 2.168 178.419 176.300 -0.081 0.000 0.978 156 D CA 0.865 54.795 54.000 -0.117 0.000 0.833 156 D CB 0.079 40.812 40.800 -0.110 0.000 0.961 156 D HN 0.236 nan 8.370 nan 0.000 0.470 157 K N -0.178 120.094 120.400 -0.213 0.000 2.026 157 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 157 K C 1.820 178.323 176.600 -0.162 0.000 1.048 157 K CA 0.919 57.120 56.287 -0.143 0.000 0.929 157 K CB -0.097 32.213 32.500 -0.317 0.000 0.713 157 K HN -0.028 nan 8.250 nan 0.000 0.439 158 F N 1.220 120.926 119.950 -0.407 0.000 2.186 158 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 158 F C 2.158 177.734 175.800 -0.373 0.000 1.090 158 F CA 0.448 58.008 58.000 -0.732 0.000 1.307 158 F CB -1.159 37.161 39.000 -1.134 0.000 1.019 158 F HN 0.082 nan 8.300 nan 0.000 0.489 159 L N -0.447 120.800 121.223 0.040 0.000 2.046 159 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 159 L C 2.283 179.254 176.870 0.169 0.000 1.077 159 L CA 1.719 56.613 54.840 0.090 0.000 0.747 159 L CB -1.159 40.972 42.059 0.120 0.000 0.896 159 L HN 0.302 nan 8.230 nan 0.000 0.432 160 W N -0.321 120.994 121.300 0.025 0.000 2.335 160 W HA -0.254 4.405 4.660 -0.002 0.000 0.311 160 W C 2.169 178.841 176.519 0.255 0.000 1.213 160 W CA 1.535 58.937 57.345 0.094 0.000 1.274 160 W CB -0.730 28.759 29.460 0.049 0.000 1.148 160 W HN 0.165 nan 8.180 nan 0.000 0.498 161 F N 0.726 120.524 119.950 -0.254 0.000 2.126 161 F HA -0.198 4.327 4.527 -0.002 0.000 0.299 161 F C 2.351 178.053 175.800 -0.163 0.000 1.096 161 F CA 1.439 59.227 58.000 -0.354 0.000 1.255 161 F CB -1.438 37.562 39.000 -0.001 0.000 0.997 161 F HN -0.084 nan 8.300 nan 0.000 0.479 162 I N -0.177 120.479 120.570 0.143 0.000 2.142 162 I HA -0.279 3.890 4.170 -0.003 0.000 0.240 162 I C 2.255 178.386 176.117 0.023 0.000 1.078 162 I CA 1.431 62.760 61.300 0.049 0.000 1.343 162 I CB -0.539 37.445 38.000 -0.025 0.000 1.046 162 I HN 0.104 nan 8.210 nan 0.000 0.405 163 E N 0.392 120.624 120.200 0.053 0.000 2.153 163 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 163 E C 2.173 178.798 176.600 0.041 0.000 0.988 163 E CA 1.404 57.844 56.400 0.067 0.000 0.811 163 E CB -0.081 29.691 29.700 0.120 0.000 0.746 163 E HN 0.361 nan 8.360 nan 0.000 0.466 164 S N 0.789 116.481 115.700 -0.013 0.000 2.522 164 S HA 0.013 4.481 4.470 -0.003 0.000 0.227 164 S C 1.269 175.824 174.600 -0.076 0.000 0.986 164 S CA 0.236 58.406 58.200 -0.051 0.000 0.929 164 S CB 0.021 63.098 63.200 -0.205 0.000 0.769 164 S HN 0.257 nan 8.310 nan 0.000 0.529 165 N N 0.919 119.574 118.700 -0.076 0.000 2.336 165 N HA 0.203 4.941 4.740 -0.003 0.000 0.189 165 N C -0.032 175.463 175.510 -0.025 0.000 1.113 165 N CA 0.197 53.205 53.050 -0.069 0.000 0.858 165 N CB 0.339 38.771 38.487 -0.091 0.000 0.970 165 N HN 0.398 nan 8.380 nan 0.000 0.471 166 I N 1.856 122.425 120.570 -0.003 0.000 2.416 166 I HA 0.031 4.200 4.170 -0.003 0.000 0.288 166 I C 0.868 176.993 176.117 0.014 0.000 1.051 166 I CA -0.128 61.180 61.300 0.014 0.000 1.375 166 I CB 0.833 38.849 38.000 0.027 0.000 1.407 166 I HN -0.098 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440