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 3ofx_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.325 175.510 -0.309 0.000 1.280 3 N CA 0.000 52.918 53.050 -0.220 0.000 0.885 3 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 4 Q N -0.343 119.224 119.800 -0.388 0.000 2.472 4 Q HA 0.348 4.688 4.340 -0.000 0.000 0.281 4 Q C -1.713 174.093 176.000 -0.324 0.000 0.997 4 Q CA -0.283 55.310 55.803 -0.349 0.000 0.828 4 Q CB 1.991 30.606 28.738 -0.206 0.000 1.443 4 Q HN 0.613 nan 8.270 nan 0.000 0.390 5 Y N 0.843 121.232 120.300 0.148 0.000 2.338 5 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 5 Y C -0.292 175.774 175.900 0.276 0.000 0.965 5 Y CA -0.780 57.416 58.100 0.160 0.000 1.208 5 Y CB 1.447 39.950 38.460 0.071 0.000 1.132 5 Y HN 0.596 nan 8.280 nan 0.000 0.469 6 Y N 1.793 122.278 120.300 0.308 0.000 2.418 6 Y HA 0.793 5.343 4.550 -0.000 0.000 0.327 6 Y C 0.414 176.370 175.900 0.093 0.000 1.309 6 Y CA -0.522 57.721 58.100 0.239 0.000 1.423 6 Y CB 1.763 40.373 38.460 0.249 0.000 1.423 6 Y HN 0.627 nan 8.280 nan 0.000 0.532 7 G N 1.322 109.411 108.800 -1.185 0.000 1.787 7 G HA2 0.179 4.139 3.960 -0.000 0.000 0.235 7 G HA3 0.179 4.139 3.960 -0.000 0.000 0.235 7 G C -0.577 173.703 174.900 -1.033 0.000 1.736 7 G CA -0.171 44.442 45.100 -0.812 0.000 0.927 7 G HN 0.687 nan 8.290 nan 0.000 0.646 8 T N 1.141 115.227 114.554 -0.781 0.000 2.645 8 T HA 0.483 4.833 4.350 -0.000 0.000 0.233 8 T C 1.509 176.082 174.700 -0.213 0.000 1.158 8 T CA 1.593 63.464 62.100 -0.382 0.000 1.610 8 T CB -0.744 68.112 68.868 -0.020 0.000 1.059 8 T HN 2.381 nan 8.240 nan 0.000 0.395 9 G N 2.076 110.858 108.800 -0.030 0.000 2.862 9 G HA2 0.042 4.002 3.960 -0.000 0.000 0.686 9 G HA3 0.042 4.002 3.960 -0.000 0.000 0.686 9 G C -0.512 174.490 174.900 0.170 0.000 1.134 9 G CA -0.310 44.938 45.100 0.246 0.000 0.791 9 G HN 0.836 nan 8.290 nan 0.000 0.592 10 R N 0.064 120.664 120.500 0.166 0.000 2.781 10 R HA 0.925 5.265 4.340 -0.000 0.000 0.268 10 R C -0.533 175.739 176.300 -0.046 0.000 1.047 10 R CA -1.307 54.809 56.100 0.026 0.000 0.925 10 R CB 1.549 31.855 30.300 0.011 0.000 1.246 10 R HN 1.290 nan 8.270 nan 0.000 0.456 11 R N 1.192 121.663 120.500 -0.047 0.000 3.146 11 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 11 R C -1.771 174.499 176.300 -0.050 0.000 1.375 11 R CA -0.245 55.817 56.100 -0.064 0.000 1.029 11 R CB 0.492 30.756 30.300 -0.060 0.000 1.375 11 R HN 0.819 nan 8.270 nan 0.000 0.380 12 K N 3.945 124.318 120.400 -0.046 0.000 4.854 12 K HA -0.220 4.100 4.320 -0.000 0.000 0.338 12 K C -0.368 176.214 176.600 -0.029 0.000 1.013 12 K CA 1.314 57.580 56.287 -0.036 0.000 1.072 12 K CB -1.424 31.053 32.500 -0.039 0.000 1.642 12 K HN 1.370 nan 8.250 nan 0.000 0.426 13 S N -0.370 115.317 115.700 -0.021 0.000 2.691 13 S HA -0.181 4.289 4.470 -0.000 0.000 0.262 13 S C -0.099 174.495 174.600 -0.010 0.000 1.284 13 S CA 1.681 59.873 58.200 -0.013 0.000 1.372 13 S CB -0.800 62.393 63.200 -0.013 0.000 1.693 13 S HN 0.751 nan 8.310 nan 0.000 0.647 14 S N 0.690 116.379 115.700 -0.017 0.000 2.681 14 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 14 S C -0.250 174.345 174.600 -0.008 0.000 1.113 14 S CA -0.009 58.182 58.200 -0.015 0.000 1.013 14 S CB 1.774 64.955 63.200 -0.032 0.000 1.076 14 S HN 1.437 nan 8.310 nan 0.000 0.534 15 A N 1.254 124.073 122.820 -0.002 0.000 2.611 15 A HA 0.693 5.013 4.320 -0.000 0.000 0.282 15 A C -0.655 176.925 177.584 -0.008 0.000 1.114 15 A CA -0.515 51.525 52.037 0.004 0.000 0.800 15 A CB 0.402 19.413 19.000 0.018 0.000 1.325 15 A HN 0.939 nan 8.150 nan 0.000 0.411 16 A N 3.048 125.851 122.820 -0.029 0.000 2.288 16 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 16 A C 0.253 177.764 177.584 -0.121 0.000 1.217 16 A CA -0.727 51.269 52.037 -0.069 0.000 0.840 16 A CB 0.437 19.392 19.000 -0.076 0.000 1.179 16 A HN 0.994 nan 8.150 nan 0.000 0.504 17 R N 1.875 122.282 120.500 -0.155 0.000 2.338 17 R HA 0.674 5.014 4.340 -0.000 0.000 0.317 17 R C -1.373 174.637 176.300 -0.483 0.000 0.968 17 R CA -0.543 55.416 56.100 -0.234 0.000 0.849 17 R CB 1.203 31.510 30.300 0.012 0.000 1.128 17 R HN 0.251 nan 8.270 nan 0.000 0.448 18 V N 3.746 123.299 119.914 -0.602 0.000 2.547 18 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 18 V C -0.865 174.936 176.094 -0.489 0.000 1.040 18 V CA -0.669 61.337 62.300 -0.490 0.000 0.913 18 V CB 1.334 32.975 31.823 -0.304 0.000 0.992 18 V HN 0.569 nan 8.190 nan 0.000 0.449 19 F N 3.895 123.889 119.950 0.073 0.000 2.507 19 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 19 F C -0.044 175.824 175.800 0.113 0.000 1.136 19 F CA -1.025 57.062 58.000 0.146 0.000 0.930 19 F CB 1.508 40.634 39.000 0.211 0.000 1.166 19 F HN 0.183 nan 8.300 nan 0.000 0.436 20 I N 4.707 125.470 120.570 0.322 0.000 2.355 20 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 20 I C -0.370 175.866 176.117 0.198 0.000 0.999 20 I CA -0.678 60.765 61.300 0.238 0.000 1.163 20 I CB 1.522 39.666 38.000 0.241 0.000 1.316 20 I HN 0.387 nan 8.210 nan 0.000 0.454 21 K N 9.721 130.199 120.400 0.130 0.000 2.427 21 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 21 K C -2.841 173.798 176.600 0.066 0.000 0.931 21 K CA -1.964 54.356 56.287 0.055 0.000 0.793 21 K CB 2.871 35.373 32.500 0.003 0.000 1.211 21 K HN 0.099 nan 8.250 nan 0.000 0.426 22 P HA 0.081 nan 4.420 nan 0.000 0.263 22 P C -0.268 177.056 177.300 0.039 0.000 1.276 22 P CA 0.325 63.457 63.100 0.053 0.000 0.986 22 P CB 0.413 32.137 31.700 0.040 0.000 1.105 23 G N 3.732 112.560 108.800 0.045 0.000 3.009 23 G HA2 0.206 4.166 3.960 -0.000 0.000 0.183 23 G HA3 0.206 4.166 3.960 -0.000 0.000 0.183 23 G C -0.316 174.605 174.900 0.035 0.000 1.613 23 G CA -0.025 45.095 45.100 0.034 0.000 0.910 23 G HN 0.397 nan 8.290 nan 0.000 0.785 24 N N -0.525 118.196 118.700 0.035 0.000 2.831 24 N HA 0.397 5.137 4.740 -0.000 0.000 0.276 24 N C 0.084 175.613 175.510 0.031 0.000 1.416 24 N CA 0.000 53.068 53.050 0.030 0.000 0.799 24 N CB 1.366 39.866 38.487 0.022 0.000 1.554 24 N HN 0.424 nan 8.380 nan 0.000 0.541 25 G N 0.272 109.086 108.800 0.024 0.000 3.452 25 G HA2 0.063 4.023 3.960 -0.000 0.000 0.258 25 G HA3 0.063 4.023 3.960 -0.000 0.000 0.258 25 G C 0.167 175.075 174.900 0.014 0.000 1.305 25 G CA 0.081 45.192 45.100 0.019 0.000 1.514 25 G HN 0.409 nan 8.290 nan 0.000 0.593 26 K N -0.559 119.854 120.400 0.021 0.000 2.185 26 K HA 0.812 5.132 4.320 -0.000 0.000 0.240 26 K C -1.362 175.255 176.600 0.029 0.000 0.983 26 K CA -1.090 55.209 56.287 0.021 0.000 0.873 26 K CB 2.143 34.657 32.500 0.025 0.000 1.118 26 K HN -0.065 nan 8.250 nan 0.000 0.441 27 I N 0.406 120.992 120.570 0.027 0.000 2.607 27 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 27 I C -0.397 175.758 176.117 0.063 0.000 1.129 27 I CA -0.778 60.542 61.300 0.034 0.000 1.042 27 I CB 2.316 40.305 38.000 -0.019 0.000 1.242 27 I HN 0.466 nan 8.210 nan 0.000 0.421 28 V N 5.730 125.727 119.914 0.139 0.000 2.982 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.368 28 V C 0.703 176.926 176.094 0.214 0.000 1.350 28 V CA -0.399 62.046 62.300 0.241 0.000 1.251 28 V CB -0.407 31.686 31.823 0.451 0.000 1.284 28 V HN 0.711 nan 8.190 nan 0.000 0.533 29 I N 1.705 122.309 120.570 0.057 0.000 2.821 29 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 29 I C 0.934 177.120 176.117 0.115 0.000 1.210 29 I CA 0.565 61.863 61.300 -0.003 0.000 1.430 29 I CB 0.052 38.006 38.000 -0.077 0.000 1.356 29 I HN 0.513 nan 8.210 nan 0.000 0.563 30 N N 5.832 124.587 118.700 0.092 0.000 2.708 30 N HA -0.278 4.462 4.740 -0.000 0.000 0.251 30 N C -0.297 175.317 175.510 0.173 0.000 1.017 30 N CA 1.471 54.618 53.050 0.162 0.000 0.742 30 N CB -0.922 37.718 38.487 0.255 0.000 0.943 30 N HN 0.761 nan 8.380 nan 0.000 0.539 31 Q N -2.582 117.361 119.800 0.237 0.000 2.454 31 Q HA -0.259 4.081 4.340 -0.000 0.000 0.341 31 Q C -0.263 175.807 176.000 0.116 0.000 1.437 31 Q CA 1.167 57.088 55.803 0.197 0.000 0.935 31 Q CB -0.770 28.063 28.738 0.158 0.000 1.164 31 Q HN 0.613 nan 8.270 nan 0.000 0.373 32 R N -0.585 119.984 120.500 0.115 0.000 3.197 32 R HA 0.212 4.552 4.340 -0.000 0.000 0.261 32 R C -0.780 175.555 176.300 0.059 0.000 1.015 32 R CA 0.181 56.323 56.100 0.070 0.000 0.949 32 R CB 1.120 31.448 30.300 0.046 0.000 1.256 32 R HN 0.192 nan 8.270 nan 0.000 0.514 33 S N 1.515 117.232 115.700 0.029 0.000 2.553 33 S HA -0.058 4.412 4.470 -0.000 0.000 0.271 33 S C 1.165 175.744 174.600 -0.035 0.000 1.362 33 S CA 0.161 58.362 58.200 0.003 0.000 1.010 33 S CB 0.487 63.684 63.200 -0.005 0.000 0.865 33 S HN 0.504 nan 8.310 nan 0.000 0.543 34 L N 2.701 123.876 121.223 -0.080 0.000 2.131 34 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 34 L C 2.279 179.026 176.870 -0.206 0.000 1.092 34 L CA 1.830 56.555 54.840 -0.191 0.000 0.759 34 L CB -0.792 41.167 42.059 -0.165 0.000 0.903 34 L HN 0.770 nan 8.230 nan 0.000 0.435 35 E N -0.904 119.238 120.200 -0.097 0.000 2.152 35 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 35 E C 1.228 177.811 176.600 -0.027 0.000 0.983 35 E CA 0.438 56.803 56.400 -0.058 0.000 0.818 35 E CB -0.471 29.214 29.700 -0.025 0.000 0.758 35 E HN 0.587 nan 8.360 nan 0.000 0.467 36 Q N -0.350 119.440 119.800 -0.016 0.000 2.380 36 Q HA 0.070 4.410 4.340 -0.000 0.000 0.254 36 Q C 0.017 176.047 176.000 0.050 0.000 0.927 36 Q CA 0.188 55.997 55.803 0.009 0.000 0.950 36 Q CB -0.088 28.653 28.738 0.006 0.000 1.206 36 Q HN 0.490 nan 8.270 nan 0.000 0.414 37 Y N -1.303 118.932 120.300 -0.108 0.000 3.222 37 Y HA -0.051 4.499 4.550 -0.000 0.000 0.175 37 Y C -0.107 175.823 175.900 0.050 0.000 1.017 37 Y CA -0.125 57.930 58.100 -0.075 0.000 1.751 37 Y CB 0.684 39.007 38.460 -0.229 0.000 1.390 37 Y HN 0.162 nan 8.280 nan 0.000 0.326 38 F N -0.938 119.173 119.950 0.268 0.000 3.080 38 F HA 0.491 5.018 4.527 -0.000 0.000 0.330 38 F C 0.341 176.168 175.800 0.044 0.000 1.280 38 F CA -0.130 57.947 58.000 0.129 0.000 0.953 38 F CB -0.437 38.622 39.000 0.098 0.000 1.521 38 F HN 0.016 nan 8.300 nan 0.000 0.496 39 G N 1.702 110.426 108.800 -0.127 0.000 3.263 39 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 39 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 39 G C 0.776 175.690 174.900 0.024 0.000 0.982 39 G CA 0.251 45.301 45.100 -0.084 0.000 1.897 39 G HN 0.533 nan 8.290 nan 0.000 0.624 40 R N -1.525 119.031 120.500 0.093 0.000 2.374 40 R HA -0.007 4.333 4.340 -0.000 0.000 0.064 40 R C 0.223 176.575 176.300 0.087 0.000 0.519 40 R CA -0.035 56.107 56.100 0.070 0.000 0.886 40 R CB 0.010 30.338 30.300 0.047 0.000 0.970 40 R HN 0.383 nan 8.270 nan 0.000 0.542 41 E N -0.217 120.062 120.200 0.132 0.000 4.138 41 E HA 0.218 4.568 4.350 -0.000 0.000 0.369 41 E C 0.088 176.735 176.600 0.078 0.000 0.995 41 E CA 0.335 56.800 56.400 0.109 0.000 2.264 41 E CB 0.299 30.083 29.700 0.140 0.000 1.876 41 E HN -0.015 nan 8.360 nan 0.000 0.697 42 T N 0.483 115.065 114.554 0.046 0.000 3.953 42 T HA 0.399 4.749 4.350 -0.000 0.000 0.236 42 T C -0.051 174.646 174.700 -0.005 0.000 0.861 42 T CA 0.669 62.776 62.100 0.012 0.000 0.909 42 T CB -0.740 68.122 68.868 -0.010 0.000 1.240 42 T HN 0.447 nan 8.240 nan 0.000 0.683 43 A N 1.317 124.158 122.820 0.035 0.000 2.263 43 A HA 0.064 4.384 4.320 -0.000 0.000 0.224 43 A C 1.543 179.200 177.584 0.122 0.000 2.879 43 A CA -0.509 51.550 52.037 0.037 0.000 1.767 43 A CB -0.638 18.331 19.000 -0.051 0.000 0.207 43 A HN 0.507 nan 8.150 nan 0.000 0.702 44 R N 0.292 120.858 120.500 0.110 0.000 2.185 44 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 44 R C 1.315 177.660 176.300 0.075 0.000 1.159 44 R CA 1.876 58.041 56.100 0.108 0.000 0.988 44 R CB -0.508 29.831 30.300 0.065 0.000 0.871 44 R HN 0.899 nan 8.270 nan 0.000 0.458 45 M N -0.662 118.972 119.600 0.056 0.000 3.039 45 M HA 0.133 4.613 4.480 -0.000 0.000 0.442 45 M C 0.837 177.137 176.300 -0.000 0.000 1.408 45 M CA -0.113 55.199 55.300 0.021 0.000 0.804 45 M CB 0.114 32.719 32.600 0.008 0.000 1.471 45 M HN -0.039 nan 8.290 nan 0.000 0.516 46 V N -0.139 119.785 119.914 0.017 0.000 3.041 46 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 46 V C 1.932 177.987 176.094 -0.066 0.000 1.105 46 V CA 1.419 63.704 62.300 -0.025 0.000 1.125 46 V CB -1.223 30.595 31.823 -0.008 0.000 0.730 46 V HN 0.381 nan 8.190 nan 0.000 0.479 47 V N -1.373 118.535 119.914 -0.009 0.000 2.591 47 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 47 V C 2.764 178.804 176.094 -0.089 0.000 1.053 47 V CA 1.793 64.075 62.300 -0.030 0.000 1.068 47 V CB -1.201 30.634 31.823 0.019 0.000 0.689 47 V HN 0.555 nan 8.190 nan 0.000 0.462 48 R N 0.482 120.934 120.500 -0.080 0.000 2.193 48 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 48 R C 2.109 178.328 176.300 -0.136 0.000 1.055 48 R CA 1.151 57.200 56.100 -0.085 0.000 0.995 48 R CB -0.387 29.883 30.300 -0.050 0.000 0.893 48 R HN 0.670 nan 8.270 nan 0.000 0.459 49 Q N 0.764 120.440 119.800 -0.207 0.000 2.096 49 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 49 Q C -0.863 174.862 176.000 -0.460 0.000 0.993 49 Q CA 2.200 57.797 55.803 -0.343 0.000 0.862 49 Q CB -0.971 27.438 28.738 -0.549 0.000 0.915 49 Q HN 0.395 nan 8.270 nan 0.000 0.416 50 P HA -0.141 nan 4.420 nan 0.000 0.227 50 P C 0.198 177.419 177.300 -0.131 0.000 1.145 50 P CA 1.226 64.121 63.100 -0.341 0.000 0.769 50 P CB -0.089 31.463 31.700 -0.248 0.000 0.769 51 L N -0.730 120.425 121.223 -0.114 0.000 3.030 51 L HA 0.289 4.629 4.340 -0.000 0.000 0.252 51 L C 1.531 178.387 176.870 -0.024 0.000 1.316 51 L CA -0.212 54.602 54.840 -0.043 0.000 0.975 51 L CB 0.143 42.181 42.059 -0.034 0.000 1.357 51 L HN -0.131 nan 8.230 nan 0.000 0.534 52 E N 0.236 120.435 120.200 -0.002 0.000 2.098 52 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 52 E C 0.706 177.326 176.600 0.034 0.000 0.955 52 E CA 0.286 56.703 56.400 0.028 0.000 0.936 52 E CB 0.296 30.042 29.700 0.077 0.000 1.054 52 E HN 0.249 nan 8.360 nan 0.000 0.482 53 L N 1.391 122.645 121.223 0.053 0.000 2.672 53 L HA 0.058 4.398 4.340 -0.000 0.000 0.236 53 L C 0.052 176.927 176.870 0.008 0.000 1.186 53 L CA 0.267 55.125 54.840 0.030 0.000 0.977 53 L CB 0.361 42.442 42.059 0.037 0.000 1.203 53 L HN 0.014 nan 8.230 nan 0.000 0.448 54 V N -3.883 116.034 119.914 0.006 0.000 2.465 54 V HA 0.383 4.503 4.120 -0.000 0.000 0.263 54 V C -0.071 176.017 176.094 -0.009 0.000 0.981 54 V CA -1.244 61.047 62.300 -0.015 0.000 0.838 54 V CB 0.594 32.418 31.823 0.002 0.000 1.068 54 V HN 0.039 nan 8.190 nan 0.000 0.458 55 D N 3.973 124.362 120.400 -0.019 0.000 2.560 55 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 55 D C 0.409 176.720 176.300 0.018 0.000 1.222 55 D CA 1.427 55.425 54.000 -0.003 0.000 0.880 55 D CB 0.829 41.622 40.800 -0.010 0.000 1.234 55 D HN 0.674 nan 8.370 nan 0.000 0.515 56 M N 0.221 119.833 119.600 0.020 0.000 1.509 56 M HA 0.260 4.740 4.480 -0.000 0.000 0.540 56 M C 1.345 177.660 176.300 0.024 0.000 2.223 56 M CA 0.102 55.420 55.300 0.030 0.000 0.637 56 M CB -0.605 32.010 32.600 0.024 0.000 4.108 56 M HN 0.168 nan 8.290 nan 0.000 0.714 57 V N -0.446 119.478 119.914 0.017 0.000 0.524 57 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 57 V C 0.732 176.836 176.094 0.017 0.000 2.204 57 V CA 2.383 64.691 62.300 0.014 0.000 3.556 57 V CB -1.338 30.492 31.823 0.012 0.000 0.846 57 V HN 0.853 nan 8.190 nan 0.000 0.884 58 E N -1.979 118.235 120.200 0.023 0.000 2.904 58 E HA 0.156 4.506 4.350 -0.000 0.000 0.162 58 E C 1.087 177.708 176.600 0.035 0.000 0.909 58 E CA 0.196 56.611 56.400 0.026 0.000 1.368 58 E CB 0.818 30.530 29.700 0.020 0.000 1.007 58 E HN 0.664 nan 8.360 nan 0.000 0.451 59 K N 0.957 121.384 120.400 0.045 0.000 2.029 59 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 59 K C 0.977 177.621 176.600 0.073 0.000 1.042 59 K CA 0.696 57.021 56.287 0.063 0.000 0.949 59 K CB 0.419 32.966 32.500 0.078 0.000 0.740 59 K HN 0.138 nan 8.250 nan 0.000 0.442 60 L N -0.254 121.015 121.223 0.076 0.000 2.401 60 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 60 L C -1.092 175.819 176.870 0.068 0.000 0.991 60 L CA -1.103 53.785 54.840 0.080 0.000 0.818 60 L CB 1.898 44.020 42.059 0.106 0.000 1.321 60 L HN -0.172 nan 8.230 nan 0.000 0.413 61 D N 3.001 123.442 120.400 0.069 0.000 2.277 61 D HA 0.718 5.358 4.640 -0.000 0.000 0.250 61 D C -0.947 175.413 176.300 0.099 0.000 1.032 61 D CA -0.230 53.813 54.000 0.072 0.000 0.947 61 D CB 1.853 42.691 40.800 0.062 0.000 1.159 61 D HN 0.776 nan 8.370 nan 0.000 0.460 62 L N 0.926 122.214 121.223 0.109 0.000 2.541 62 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 62 L C -1.678 175.301 176.870 0.182 0.000 0.966 62 L CA -1.137 53.785 54.840 0.138 0.000 0.871 62 L CB 1.220 43.322 42.059 0.072 0.000 1.232 62 L HN 0.364 nan 8.230 nan 0.000 0.408 63 Y N 5.114 125.494 120.300 0.133 0.000 2.320 63 Y HA 0.811 5.361 4.550 -0.000 0.000 0.334 63 Y C -0.807 175.177 175.900 0.140 0.000 1.055 63 Y CA -0.516 57.673 58.100 0.148 0.000 1.143 63 Y CB 1.254 39.835 38.460 0.201 0.000 1.193 63 Y HN 0.617 nan 8.280 nan 0.000 0.477 64 I N 5.342 125.640 120.570 -0.454 0.000 2.769 64 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 64 I C -0.816 175.022 176.117 -0.466 0.000 1.128 64 I CA -0.867 60.166 61.300 -0.447 0.000 1.031 64 I CB 2.600 40.465 38.000 -0.224 0.000 1.235 64 I HN 0.536 nan 8.210 nan 0.000 0.423 65 T N 3.509 117.852 114.554 -0.351 0.000 2.916 65 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 65 T C -1.127 173.521 174.700 -0.087 0.000 1.055 65 T CA -0.766 61.231 62.100 -0.172 0.000 1.009 65 T CB 2.664 71.460 68.868 -0.120 0.000 1.118 65 T HN 0.462 nan 8.240 nan 0.000 0.497 66 V N 2.621 122.534 119.914 -0.002 0.000 2.903 66 V HA 0.591 4.711 4.120 -0.000 0.000 0.289 66 V C -2.102 174.029 176.094 0.063 0.000 1.355 66 V CA -0.833 61.476 62.300 0.015 0.000 0.953 66 V CB 1.927 33.746 31.823 -0.006 0.000 1.102 66 V HN 0.918 nan 8.190 nan 0.000 0.435 67 K N 4.447 124.874 120.400 0.045 0.000 2.444 67 K HA 0.969 5.289 4.320 -0.000 0.000 0.252 67 K C 0.095 176.716 176.600 0.035 0.000 0.993 67 K CA -0.089 56.230 56.287 0.054 0.000 0.847 67 K CB 1.713 34.241 32.500 0.047 0.000 1.340 67 K HN 2.156 nan 8.250 nan 0.000 0.446 68 G N -0.474 108.347 108.800 0.036 0.000 2.756 68 G HA2 0.268 4.228 3.960 -0.000 0.000 0.678 68 G HA3 0.268 4.228 3.960 -0.000 0.000 0.678 68 G C 0.335 175.242 174.900 0.012 0.000 1.349 68 G CA 0.161 45.273 45.100 0.020 0.000 0.847 68 G HN 1.497 nan 8.290 nan 0.000 0.548 69 G N -1.081 107.719 108.800 0.000 0.000 2.598 69 G HA2 0.459 4.419 3.960 -0.000 0.000 0.269 69 G HA3 0.459 4.419 3.960 -0.000 0.000 0.269 69 G C 1.239 176.132 174.900 -0.012 0.000 1.289 69 G CA 1.207 46.299 45.100 -0.014 0.000 0.926 69 G HN 2.723 nan 8.290 nan 0.000 0.567 70 G N -2.904 105.875 108.800 -0.035 0.000 3.222 70 G HA2 0.656 4.616 3.960 -0.000 0.000 0.263 70 G HA3 0.656 4.616 3.960 -0.000 0.000 0.263 70 G C 1.196 176.040 174.900 -0.092 0.000 1.312 70 G CA 0.125 45.204 45.100 -0.036 0.000 0.934 70 G HN 0.777 nan 8.290 nan 0.000 0.577 71 I N 1.072 121.586 120.570 -0.094 0.000 2.148 71 I HA -0.289 3.881 4.170 -0.000 0.000 0.229 71 I C 3.115 179.013 176.117 -0.366 0.000 0.993 71 I CA 2.794 63.978 61.300 -0.193 0.000 1.295 71 I CB -1.249 36.684 38.000 -0.113 0.000 1.004 71 I HN 0.572 nan 8.210 nan 0.000 0.386 72 S N 0.445 115.998 115.700 -0.245 0.000 2.453 72 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 72 S C 2.096 176.574 174.600 -0.202 0.000 1.005 72 S CA 0.765 58.821 58.200 -0.240 0.000 0.949 72 S CB -0.848 62.271 63.200 -0.135 0.000 0.774 72 S HN 0.525 nan 8.310 nan 0.000 0.510 73 G N 1.597 110.302 108.800 -0.158 0.000 2.480 73 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 73 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 73 G C 1.508 176.328 174.900 -0.135 0.000 1.200 73 G CA 0.914 45.944 45.100 -0.116 0.000 0.782 73 G HN 0.588 nan 8.290 nan 0.000 0.554 74 Q N 0.300 119.996 119.800 -0.174 0.000 2.030 74 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 74 Q C 3.070 178.948 176.000 -0.204 0.000 0.986 74 Q CA 1.414 57.115 55.803 -0.171 0.000 0.843 74 Q CB -0.422 28.207 28.738 -0.183 0.000 0.904 74 Q HN 0.449 nan 8.270 nan 0.000 0.420 75 A N 1.179 123.769 122.820 -0.384 0.000 1.896 75 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 75 A C 2.327 179.843 177.584 -0.115 0.000 1.206 75 A CA 2.130 53.997 52.037 -0.284 0.000 0.647 75 A CB -1.595 17.152 19.000 -0.422 0.000 0.828 75 A HN 0.545 nan 8.150 nan 0.000 0.455 76 G N -1.101 107.633 108.800 -0.110 0.000 2.422 76 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 76 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 76 G C 1.723 176.617 174.900 -0.011 0.000 1.146 76 G CA 1.527 46.600 45.100 -0.045 0.000 0.769 76 G HN 0.902 nan 8.290 nan 0.000 0.547 77 A N 1.049 123.850 122.820 -0.031 0.000 1.858 77 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 77 A C 2.397 179.983 177.584 0.004 0.000 1.190 77 A CA 1.428 53.465 52.037 -0.000 0.000 0.617 77 A CB -0.400 18.585 19.000 -0.024 0.000 0.827 77 A HN 0.382 nan 8.150 nan 0.000 0.443 78 I N -1.073 119.476 120.570 -0.036 0.000 2.127 78 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 78 I C 2.705 178.783 176.117 -0.064 0.000 1.075 78 I CA 1.585 62.849 61.300 -0.061 0.000 1.334 78 I CB -0.510 37.464 38.000 -0.043 0.000 1.040 78 I HN 0.284 nan 8.210 nan 0.000 0.405 79 R N 0.881 121.354 120.500 -0.046 0.000 2.112 79 R HA -0.295 4.045 4.340 -0.000 0.000 0.242 79 R C 2.341 178.625 176.300 -0.027 0.000 1.137 79 R CA 2.528 58.583 56.100 -0.075 0.000 0.944 79 R CB -0.921 29.346 30.300 -0.056 0.000 0.857 79 R HN 0.516 nan 8.270 nan 0.000 0.435 80 H N -0.861 118.182 119.070 -0.046 0.000 2.529 80 H HA 0.093 4.649 4.556 -0.000 0.000 0.277 80 H C 1.704 176.994 175.328 -0.064 0.000 0.999 80 H CA 1.442 57.478 56.048 -0.020 0.000 1.256 80 H CB -0.224 29.534 29.762 -0.007 0.000 1.402 80 H HN 0.356 nan 8.280 nan 0.000 0.566 81 G N 0.748 109.464 108.800 -0.140 0.000 2.404 81 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 81 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 81 G C 1.676 176.414 174.900 -0.270 0.000 1.189 81 G CA 0.896 45.852 45.100 -0.240 0.000 0.789 81 G HN 0.420 nan 8.290 nan 0.000 0.533 82 I N 1.528 121.982 120.570 -0.194 0.000 2.069 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.237 82 I C 3.278 179.307 176.117 -0.146 0.000 1.053 82 I CA 2.021 63.229 61.300 -0.153 0.000 1.311 82 I CB -0.951 36.977 38.000 -0.120 0.000 1.030 82 I HN 0.359 nan 8.210 nan 0.000 0.398 83 T N -0.812 113.658 114.554 -0.140 0.000 2.802 83 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 83 T C 1.941 176.565 174.700 -0.127 0.000 1.062 83 T CA 1.466 63.514 62.100 -0.087 0.000 1.133 83 T CB -0.390 68.479 68.868 0.002 0.000 0.852 83 T HN 0.333 nan 8.240 nan 0.000 0.485 84 R N 0.490 120.847 120.500 -0.239 0.000 2.090 84 R HA 0.421 4.761 4.340 -0.000 0.000 0.219 84 R C 2.985 179.191 176.300 -0.158 0.000 1.100 84 R CA 0.877 56.843 56.100 -0.224 0.000 0.991 84 R CB -0.490 29.607 30.300 -0.339 0.000 0.893 84 R HN 0.480 nan 8.270 nan 0.000 0.443 85 A N 0.669 123.380 122.820 -0.182 0.000 2.125 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 85 A C 1.717 179.273 177.584 -0.047 0.000 1.156 85 A CA 0.865 52.837 52.037 -0.107 0.000 0.671 85 A CB -0.236 18.688 19.000 -0.126 0.000 0.794 85 A HN 0.224 nan 8.150 nan 0.000 0.459 86 L N 0.258 121.447 121.223 -0.057 0.000 2.660 86 L HA 0.069 4.409 4.340 -0.000 0.000 0.238 86 L C 2.030 178.888 176.870 -0.021 0.000 1.161 86 L CA 0.376 55.205 54.840 -0.019 0.000 0.937 86 L CB -0.106 41.950 42.059 -0.006 0.000 1.122 86 L HN 0.602 nan 8.230 nan 0.000 0.435 87 M N -1.414 118.156 119.600 -0.050 0.000 2.558 87 M HA -0.035 4.445 4.480 -0.000 0.000 0.255 87 M C 1.667 177.910 176.300 -0.095 0.000 1.113 87 M CA 1.409 56.681 55.300 -0.048 0.000 1.097 87 M CB -0.773 31.802 32.600 -0.042 0.000 1.426 87 M HN 0.430 nan 8.290 nan 0.000 0.488 88 E N 0.745 120.827 120.200 -0.196 0.000 2.049 88 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 88 E C 1.653 178.037 176.600 -0.361 0.000 1.007 88 E CA 2.100 58.208 56.400 -0.487 0.000 0.809 88 E CB -1.376 27.754 29.700 -0.949 0.000 0.749 88 E HN 0.484 nan 8.360 nan 0.000 0.450 89 Y N 1.915 122.083 120.300 -0.219 0.000 2.165 89 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 89 Y C 0.155 175.997 175.900 -0.097 0.000 1.155 89 Y CA 1.748 59.770 58.100 -0.130 0.000 1.164 89 Y CB -0.060 38.355 38.460 -0.074 0.000 0.978 89 Y HN 0.488 nan 8.280 nan 0.000 0.513 90 D N -4.701 115.744 120.400 0.076 0.000 3.036 90 D HA -0.029 4.611 4.640 -0.000 0.000 0.295 90 D C -0.542 175.768 176.300 0.017 0.000 1.180 90 D CA -0.461 53.559 54.000 0.033 0.000 0.726 90 D CB -0.098 40.732 40.800 0.049 0.000 1.270 90 D HN -0.228 nan 8.370 nan 0.000 0.445 91 E N -0.363 119.842 120.200 0.008 0.000 2.445 91 E HA 0.078 4.428 4.350 -0.000 0.000 0.189 91 E C 1.024 177.627 176.600 0.005 0.000 1.069 91 E CA 0.331 56.733 56.400 0.005 0.000 0.871 91 E CB 0.233 29.935 29.700 0.003 0.000 0.991 91 E HN 0.396 nan 8.360 nan 0.000 0.481 92 S N 0.817 116.521 115.700 0.006 0.000 2.362 92 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 92 S C 1.819 176.415 174.600 -0.007 0.000 1.032 92 S CA 0.703 58.902 58.200 -0.002 0.000 0.973 92 S CB 0.079 63.276 63.200 -0.005 0.000 0.849 92 S HN 0.257 nan 8.310 nan 0.000 0.465 93 L N 0.729 121.949 121.223 -0.005 0.000 2.217 93 L HA 0.340 4.680 4.340 -0.000 0.000 0.211 93 L C 1.861 178.736 176.870 0.008 0.000 1.107 93 L CA 1.175 56.011 54.840 -0.006 0.000 0.783 93 L CB -0.834 41.219 42.059 -0.010 0.000 0.919 93 L HN 0.090 nan 8.230 nan 0.000 0.442 94 R N 0.255 120.761 120.500 0.010 0.000 4.779 94 R HA 0.202 4.542 4.340 -0.000 0.000 0.217 94 R C -0.012 176.291 176.300 0.006 0.000 1.934 94 R CA 0.254 56.361 56.100 0.012 0.000 1.623 94 R CB -0.098 30.206 30.300 0.007 0.000 1.364 94 R HN 0.462 nan 8.270 nan 0.000 0.799 95 S N -0.615 115.086 115.700 0.001 0.000 2.917 95 S HA 0.065 4.535 4.470 -0.000 0.000 0.269 95 S C 0.659 175.251 174.600 -0.013 0.000 1.072 95 S CA -0.371 57.826 58.200 -0.006 0.000 0.967 95 S CB 0.527 63.723 63.200 -0.006 0.000 0.906 95 S HN 0.386 nan 8.310 nan 0.000 0.463 96 E N 1.317 121.511 120.200 -0.010 0.000 2.447 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 96 E C 1.430 178.021 176.600 -0.016 0.000 1.028 96 E CA 0.110 56.500 56.400 -0.017 0.000 0.876 96 E CB -0.050 29.642 29.700 -0.012 0.000 0.885 96 E HN 0.264 nan 8.360 nan 0.000 0.500 97 L N 1.048 122.275 121.223 0.007 0.000 2.291 97 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 97 L C 2.294 179.152 176.870 -0.022 0.000 1.120 97 L CA 1.216 56.081 54.840 0.042 0.000 0.799 97 L CB -0.120 41.988 42.059 0.082 0.000 0.925 97 L HN -0.071 nan 8.230 nan 0.000 0.446 98 R N -0.468 120.012 120.500 -0.034 0.000 2.062 98 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 98 R C 2.269 178.503 176.300 -0.110 0.000 1.128 98 R CA 1.268 57.336 56.100 -0.053 0.000 0.960 98 R CB -0.130 30.154 30.300 -0.027 0.000 0.855 98 R HN 0.246 nan 8.270 nan 0.000 0.432 99 K N 0.125 120.464 120.400 -0.101 0.000 2.281 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 99 K C 1.556 178.035 176.600 -0.201 0.000 1.046 99 K CA 1.363 57.580 56.287 -0.117 0.000 0.938 99 K CB -0.015 32.436 32.500 -0.081 0.000 0.737 99 K HN 0.195 nan 8.250 nan 0.000 0.458 100 A N -0.026 122.609 122.820 -0.308 0.000 2.119 100 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 100 A C 1.609 178.649 177.584 -0.907 0.000 1.152 100 A CA 1.187 52.841 52.037 -0.637 0.000 0.708 100 A CB -0.366 18.162 19.000 -0.787 0.000 0.805 100 A HN 0.558 nan 8.150 nan 0.000 0.460 101 G N -1.902 106.582 108.800 -0.527 0.000 2.195 101 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 101 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 101 G C 0.543 175.349 174.900 -0.157 0.000 0.984 101 G CA 0.473 45.387 45.100 -0.311 0.000 0.633 101 G HN 0.460 nan 8.290 nan 0.000 0.525 102 F N 1.350 121.319 119.950 0.032 0.000 2.641 102 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 102 F C 2.612 178.480 175.800 0.114 0.000 1.146 102 F CA 1.042 59.075 58.000 0.055 0.000 1.464 102 F CB -0.682 38.332 39.000 0.022 0.000 1.101 102 F HN 0.381 nan 8.300 nan 0.000 0.585 103 V N -3.748 116.285 119.914 0.198 0.000 2.649 103 V HA 0.019 4.139 4.120 -0.000 0.000 0.248 103 V C 0.998 177.251 176.094 0.265 0.000 1.054 103 V CA 0.634 63.046 62.300 0.187 0.000 1.073 103 V CB -1.188 30.683 31.823 0.081 0.000 0.699 103 V HN 0.127 nan 8.190 nan 0.000 0.463 104 T N 2.995 117.631 114.554 0.137 0.000 2.832 104 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 104 T C 0.096 174.716 174.700 -0.134 0.000 0.968 104 T CA -0.179 61.936 62.100 0.025 0.000 1.107 104 T CB 0.747 69.607 68.868 -0.014 0.000 0.916 104 T HN 0.340 nan 8.240 nan 0.000 0.517 105 R N 3.138 123.471 120.500 -0.277 0.000 2.242 105 R HA 0.057 4.397 4.340 -0.000 0.000 0.334 105 R C -0.848 175.324 176.300 -0.213 0.000 1.071 105 R CA -0.490 55.335 56.100 -0.459 0.000 0.922 105 R CB 0.041 30.097 30.300 -0.406 0.000 1.023 105 R HN 0.550 nan 8.270 nan 0.000 0.458 106 D N 3.654 123.950 120.400 -0.174 0.000 2.356 106 D HA -0.002 4.638 4.640 -0.000 0.000 0.272 106 D C 0.649 176.899 176.300 -0.084 0.000 1.337 106 D CA 0.355 54.297 54.000 -0.097 0.000 0.970 106 D CB 0.939 41.697 40.800 -0.070 0.000 1.092 106 D HN 0.548 nan 8.370 nan 0.000 0.516 107 A N 4.690 127.469 122.820 -0.067 0.000 2.261 107 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 107 A C 0.898 178.458 177.584 -0.040 0.000 1.223 107 A CA -0.027 51.978 52.037 -0.052 0.000 0.833 107 A CB -0.040 18.934 19.000 -0.043 0.000 0.830 107 A HN 0.378 nan 8.150 nan 0.000 0.483 108 R N 1.316 121.792 120.500 -0.040 0.000 2.404 108 R HA 0.198 4.538 4.340 -0.000 0.000 0.315 108 R C -0.563 175.719 176.300 -0.030 0.000 1.032 108 R CA 0.204 56.285 56.100 -0.031 0.000 0.992 108 R CB 0.297 30.580 30.300 -0.030 0.000 0.959 108 R HN 0.389 nan 8.270 nan 0.000 0.428 109 Q N 1.382 121.167 119.800 -0.024 0.000 2.351 109 Q HA 0.242 4.582 4.340 -0.000 0.000 0.273 109 Q C -0.188 175.802 176.000 -0.018 0.000 1.077 109 Q CA -0.958 54.833 55.803 -0.021 0.000 0.843 109 Q CB 2.244 30.970 28.738 -0.019 0.000 1.367 109 Q HN 0.503 nan 8.270 nan 0.000 0.449 110 V N -0.908 118.997 119.914 -0.016 0.000 2.434 110 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 110 V C 0.349 176.437 176.094 -0.011 0.000 1.005 110 V CA -0.325 61.968 62.300 -0.013 0.000 1.089 110 V CB -0.374 31.442 31.823 -0.011 0.000 0.978 110 V HN 0.742 nan 8.190 nan 0.000 0.474 111 E N 5.210 125.404 120.200 -0.010 0.000 2.384 111 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 111 E C 0.696 177.292 176.600 -0.007 0.000 1.012 111 E CA -0.594 55.801 56.400 -0.009 0.000 0.901 111 E CB 0.611 30.306 29.700 -0.009 0.000 0.967 111 E HN 0.921 nan 8.360 nan 0.000 0.435 112 R N 3.484 123.980 120.500 -0.007 0.000 2.594 112 R HA 0.127 4.467 4.340 -0.000 0.000 0.272 112 R C 0.097 176.394 176.300 -0.005 0.000 1.074 112 R CA -0.602 55.494 56.100 -0.006 0.000 1.105 112 R CB 0.686 30.983 30.300 -0.005 0.000 1.008 112 R HN 0.357 nan 8.270 nan 0.000 0.472 113 K N 1.812 122.210 120.400 -0.004 0.000 2.180 113 K HA 0.090 4.410 4.320 -0.000 0.000 0.251 113 K C -0.841 175.756 176.600 -0.004 0.000 1.014 113 K CA -0.110 56.175 56.287 -0.003 0.000 0.913 113 K CB 0.576 33.074 32.500 -0.002 0.000 1.008 113 K HN 0.726 nan 8.250 nan 0.000 0.490 114 K N 1.566 121.963 120.400 -0.004 0.000 2.498 114 K HA 0.175 4.495 4.320 -0.000 0.000 0.254 114 K C -1.052 175.545 176.600 -0.004 0.000 0.933 114 K CA -0.978 55.306 56.287 -0.005 0.000 0.806 114 K CB 2.134 34.630 32.500 -0.006 0.000 1.301 114 K HN 0.387 nan 8.250 nan 0.000 0.432 115 V N 1.766 121.677 119.914 -0.005 0.000 2.720 115 V HA 0.213 4.333 4.120 -0.000 0.000 0.307 115 V C 1.051 177.141 176.094 -0.006 0.000 1.071 115 V CA 2.290 64.587 62.300 -0.004 0.000 1.199 115 V CB -0.103 31.717 31.823 -0.004 0.000 0.900 115 V HN 1.073 nan 8.190 nan 0.000 0.494 116 G N 4.010 112.808 108.800 -0.004 0.000 2.241 116 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 116 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 116 G C -0.058 174.839 174.900 -0.004 0.000 0.998 116 G CA 0.329 45.426 45.100 -0.005 0.000 0.621 116 G HN 0.950 nan 8.290 nan 0.000 0.519 117 L N -0.791 120.430 121.223 -0.003 0.000 2.335 117 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 117 L C 1.780 178.652 176.870 0.003 0.000 1.016 117 L CA -0.911 53.928 54.840 -0.000 0.000 0.805 117 L CB 1.124 43.181 42.059 -0.003 0.000 1.311 117 L HN 0.058 nan 8.230 nan 0.000 0.456 118 R N 0.716 121.219 120.500 0.006 0.000 2.173 118 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 118 R C -0.651 175.652 176.300 0.004 0.000 1.035 118 R CA 0.771 56.875 56.100 0.007 0.000 1.004 118 R CB 0.362 30.668 30.300 0.010 0.000 0.917 118 R HN 0.688 nan 8.270 nan 0.000 0.462 119 K N -2.044 118.358 120.400 0.003 0.000 2.323 119 K HA 0.338 4.658 4.320 -0.000 0.000 0.360 119 K C -0.347 176.253 176.600 -0.001 0.000 1.549 119 K CA 0.106 56.393 56.287 0.001 0.000 1.091 119 K CB 0.426 32.927 32.500 0.001 0.000 1.414 119 K HN 0.044 nan 8.250 nan 0.000 0.485 120 A N 2.096 124.915 122.820 -0.002 0.000 2.829 120 A HA -0.328 3.992 4.320 -0.000 0.000 0.323 120 A C 1.197 178.779 177.584 -0.004 0.000 1.928 120 A CA 1.449 53.483 52.037 -0.004 0.000 0.992 120 A CB -1.247 17.751 19.000 -0.004 0.000 1.436 120 A HN 0.644 nan 8.150 nan 0.000 0.655 121 R N -0.211 120.287 120.500 -0.003 0.000 2.221 121 R HA 0.149 4.489 4.340 -0.000 0.000 0.195 121 R C 1.059 177.359 176.300 -0.000 0.000 0.956 121 R CA 0.606 56.704 56.100 -0.003 0.000 1.064 121 R CB -0.355 29.943 30.300 -0.003 0.000 1.049 121 R HN 0.653 nan 8.270 nan 0.000 0.534 122 R N 2.808 123.309 120.500 0.002 0.000 2.513 122 R HA -0.056 4.284 4.340 -0.000 0.000 0.333 122 R C -0.290 176.016 176.300 0.010 0.000 0.925 122 R CA 0.145 56.249 56.100 0.007 0.000 1.072 122 R CB -0.186 30.119 30.300 0.007 0.000 0.914 122 R HN -0.214 nan 8.270 nan 0.000 0.408 123 R N 6.349 126.858 120.500 0.015 0.000 2.390 123 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 123 R C -2.053 174.268 176.300 0.035 0.000 1.070 123 R CA -2.008 54.103 56.100 0.019 0.000 1.014 123 R CB 0.549 30.861 30.300 0.020 0.000 1.007 123 R HN 0.529 nan 8.270 nan 0.000 0.466 124 P HA -0.062 nan 4.420 nan 0.000 0.264 124 P C -0.816 176.540 177.300 0.092 0.000 1.229 124 P CA 0.080 63.210 63.100 0.051 0.000 0.780 124 P CB 0.606 32.331 31.700 0.042 0.000 0.808 125 Q N 4.400 124.252 119.800 0.086 0.000 2.339 125 Q HA -0.045 4.295 4.340 -0.000 0.000 0.308 125 Q C -0.689 175.405 176.000 0.157 0.000 1.097 125 Q CA 0.358 56.228 55.803 0.112 0.000 1.007 125 Q CB -0.226 28.543 28.738 0.051 0.000 1.051 125 Q HN 0.474 nan 8.270 nan 0.000 0.381 126 F N 1.971 121.921 119.950 -0.001 0.000 2.440 126 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 126 F C 0.198 175.998 175.800 -0.001 0.000 1.070 126 F CA -0.885 57.115 58.000 -0.001 0.000 1.011 126 F CB 0.648 39.648 39.000 -0.001 0.000 1.226 126 F HN 0.489 nan 8.300 nan 0.000 0.491 127 S N 1.705 117.172 115.700 -0.388 0.000 2.587 127 S HA 0.147 4.617 4.470 -0.000 0.000 0.260 127 S C 0.865 175.009 174.600 -0.761 0.000 1.353 127 S CA -0.208 57.735 58.200 -0.430 0.000 0.995 127 S CB 0.850 63.948 63.200 -0.171 0.000 0.912 127 S HN 0.867 nan 8.310 nan 0.000 0.568 128 K N 1.262 121.415 120.400 -0.411 0.000 1.974 128 K HA -0.115 4.205 4.320 -0.000 0.000 0.232 128 K C 0.840 177.261 176.600 -0.299 0.000 1.027 128 K CA 1.409 57.505 56.287 -0.318 0.000 1.049 128 K CB -0.539 31.865 32.500 -0.159 0.000 0.732 128 K HN 0.507 nan 8.250 nan 0.000 0.452 129 R N 0.000 120.421 120.500 -0.132 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 129 R CB 0.000 30.302 30.300 0.003 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535