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 1f33_1_C DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.005 0.000 1.109 12 T CA 0.000 62.102 62.100 0.003 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 0.778 119.483 118.700 0.007 0.000 3.226 13 N HA -0.089 4.654 4.740 0.005 0.000 0.262 13 N C -0.500 175.018 175.510 0.014 0.000 1.083 13 N CA 0.114 53.171 53.050 0.012 0.000 0.671 13 N CB -1.057 37.437 38.487 0.012 0.000 1.091 13 N HN 0.798 nan 8.380 nan 0.000 0.582 14 L N 1.004 122.236 121.223 0.014 0.000 2.506 14 L HA 0.090 4.433 4.340 0.005 0.000 0.281 14 L C 1.033 177.919 176.870 0.028 0.000 1.228 14 L CA 0.046 54.893 54.840 0.012 0.000 0.850 14 L CB 0.146 42.208 42.059 0.006 0.000 1.110 14 L HN 0.179 nan 8.230 nan 0.000 0.496 15 L N 2.071 123.307 121.223 0.021 0.000 2.399 15 L HA 0.272 4.614 4.340 0.005 0.000 0.266 15 L C -0.174 176.729 176.870 0.055 0.000 1.114 15 L CA 0.106 54.973 54.840 0.045 0.000 0.804 15 L CB 0.365 42.441 42.059 0.028 0.000 1.146 15 L HN 0.274 nan 8.230 nan 0.000 0.451 16 Y N 0.874 121.172 120.300 -0.004 0.000 2.411 16 Y HA 0.415 4.968 4.550 0.004 0.000 0.333 16 Y C 0.206 176.103 175.900 -0.005 0.000 1.186 16 Y CA 0.498 58.595 58.100 -0.004 0.000 1.381 16 Y CB 0.887 39.345 38.460 -0.003 0.000 1.273 16 Y HN 0.624 nan 8.280 nan 0.000 0.546 17 T N 5.921 119.793 114.554 -1.136 0.000 3.159 17 T HA 0.268 4.621 4.350 0.005 0.000 0.343 17 T C 0.152 174.344 174.700 -0.847 0.000 1.364 17 T CA -0.804 60.815 62.100 -0.802 0.000 1.102 17 T CB 0.965 69.636 68.868 -0.329 0.000 1.263 17 T HN 0.847 nan 8.240 nan 0.000 0.477 18 R N 1.960 122.145 120.500 -0.524 0.000 2.341 18 R HA 0.019 4.362 4.340 0.005 0.000 0.213 18 R C 0.982 177.183 176.300 -0.165 0.000 1.082 18 R CA 0.160 56.114 56.100 -0.244 0.000 1.017 18 R CB -0.124 30.132 30.300 -0.074 0.000 0.860 18 R HN 0.448 nan 8.270 nan 0.000 0.473 19 N N 2.721 121.312 118.700 -0.182 0.000 2.440 19 N HA -0.093 4.650 4.740 0.005 0.000 0.265 19 N C -0.518 174.930 175.510 -0.104 0.000 1.239 19 N CA 0.346 53.326 53.050 -0.115 0.000 0.909 19 N CB 0.798 39.220 38.487 -0.108 0.000 1.066 19 N HN 0.123 nan 8.380 nan 0.000 0.474 20 D N 2.939 123.300 120.400 -0.064 0.000 2.889 20 D HA 0.059 4.702 4.640 0.005 0.000 0.243 20 D C -0.174 176.105 176.300 -0.035 0.000 1.270 20 D CA -0.402 53.571 54.000 -0.045 0.000 0.838 20 D CB -0.317 40.468 40.800 -0.025 0.000 1.040 20 D HN 0.016 nan 8.370 nan 0.000 0.480 21 V N 1.328 121.217 119.914 -0.041 0.000 2.583 21 V HA 0.180 4.303 4.120 0.005 0.000 0.287 21 V C 1.032 177.110 176.094 -0.026 0.000 1.051 21 V CA -0.780 61.501 62.300 -0.032 0.000 1.010 21 V CB 1.149 32.951 31.823 -0.035 0.000 0.988 21 V HN 0.529 nan 8.190 nan 0.000 0.478 22 S N 2.383 118.072 115.700 -0.018 0.000 2.558 22 S HA -0.045 4.428 4.470 0.005 0.000 0.291 22 S C 0.688 175.280 174.600 -0.013 0.000 1.306 22 S CA -0.099 58.094 58.200 -0.012 0.000 1.056 22 S CB 0.249 63.443 63.200 -0.010 0.000 0.836 22 S HN 0.751 nan 8.310 nan 0.000 0.504 23 D N 2.203 122.598 120.400 -0.007 0.000 2.182 23 D HA -0.099 4.544 4.640 0.005 0.000 0.201 23 D C 2.014 178.310 176.300 -0.007 0.000 0.986 23 D CA 1.568 55.564 54.000 -0.006 0.000 0.847 23 D CB -0.355 40.447 40.800 0.003 0.000 0.942 23 D HN 0.610 nan 8.370 nan 0.000 0.467 24 S N 0.167 115.863 115.700 -0.006 0.000 2.351 24 S HA -0.236 4.237 4.470 0.005 0.000 0.220 24 S C 1.824 176.417 174.600 -0.010 0.000 1.035 24 S CA 1.328 59.524 58.200 -0.007 0.000 1.031 24 S CB -0.172 63.024 63.200 -0.006 0.000 0.928 24 S HN 0.235 nan 8.310 nan 0.000 0.433 25 E N 0.565 120.757 120.200 -0.013 0.000 2.106 25 E HA -0.110 4.243 4.350 0.005 0.000 0.192 25 E C 2.353 178.941 176.600 -0.020 0.000 0.984 25 E CA 0.921 57.311 56.400 -0.017 0.000 0.806 25 E CB -0.095 29.594 29.700 -0.018 0.000 0.750 25 E HN 0.520 nan 8.360 nan 0.000 0.458 26 K N 1.108 121.495 120.400 -0.021 0.000 2.001 26 K HA -0.207 4.116 4.320 0.005 0.000 0.214 26 K C 2.152 178.739 176.600 -0.021 0.000 1.050 26 K CA 1.503 57.775 56.287 -0.024 0.000 0.934 26 K CB -0.133 32.352 32.500 -0.026 0.000 0.718 26 K HN -0.035 nan 8.250 nan 0.000 0.443 27 K N 0.251 120.642 120.400 -0.015 0.000 2.063 27 K HA -0.154 4.169 4.320 0.005 0.000 0.208 27 K C 2.195 178.787 176.600 -0.013 0.000 1.048 27 K CA 1.368 57.648 56.287 -0.012 0.000 0.928 27 K CB -0.160 32.336 32.500 -0.007 0.000 0.713 27 K HN 0.188 nan 8.250 nan 0.000 0.442 28 A N 0.713 123.524 122.820 -0.014 0.000 1.873 28 A HA -0.143 4.180 4.320 0.005 0.000 0.215 28 A C 2.226 179.799 177.584 -0.019 0.000 1.186 28 A CA 1.998 54.027 52.037 -0.014 0.000 0.616 28 A CB -0.919 18.073 19.000 -0.014 0.000 0.823 28 A HN 0.253 nan 8.150 nan 0.000 0.442 29 T N -0.235 114.305 114.554 -0.022 0.000 2.708 29 T HA -0.117 4.236 4.350 0.005 0.000 0.266 29 T C 1.877 176.559 174.700 -0.030 0.000 1.037 29 T CA 1.543 63.626 62.100 -0.028 0.000 1.146 29 T CB -0.503 68.347 68.868 -0.031 0.000 0.865 29 T HN 0.127 nan 8.240 nan 0.000 0.435 30 V N 1.472 121.369 119.914 -0.027 0.000 2.392 30 V HA -0.207 3.915 4.120 0.005 0.000 0.249 30 V C 2.543 178.623 176.094 -0.024 0.000 1.059 30 V CA 1.857 64.141 62.300 -0.027 0.000 1.051 30 V CB -0.544 31.266 31.823 -0.022 0.000 0.658 30 V HN 0.553 nan 8.190 nan 0.000 0.455 31 E N -0.392 119.797 120.200 -0.019 0.000 2.072 31 E HA -0.224 4.129 4.350 0.005 0.000 0.191 31 E C 2.190 178.779 176.600 -0.018 0.000 0.985 31 E CA 1.233 57.623 56.400 -0.015 0.000 0.801 31 E CB -0.079 29.615 29.700 -0.011 0.000 0.750 31 E HN 0.436 nan 8.360 nan 0.000 0.452 32 L N 1.156 122.365 121.223 -0.023 0.000 2.017 32 L HA -0.170 4.172 4.340 0.005 0.000 0.208 32 L C 2.117 178.964 176.870 -0.038 0.000 1.073 32 L CA 1.563 56.387 54.840 -0.026 0.000 0.745 32 L CB -0.622 41.419 42.059 -0.029 0.000 0.894 32 L HN 0.198 nan 8.230 nan 0.000 0.432 33 L N -0.419 120.775 121.223 -0.049 0.000 1.994 33 L HA -0.241 4.101 4.340 0.005 0.000 0.208 33 L C 2.418 179.249 176.870 -0.064 0.000 1.071 33 L CA 1.541 56.338 54.840 -0.071 0.000 0.745 33 L CB -0.883 41.134 42.059 -0.070 0.000 0.892 33 L HN 0.375 nan 8.230 nan 0.000 0.431 34 N N 0.004 118.679 118.700 -0.040 0.000 2.205 34 N HA -0.219 4.524 4.740 0.005 0.000 0.186 34 N C 1.930 177.432 175.510 -0.013 0.000 1.015 34 N CA 1.151 54.185 53.050 -0.026 0.000 0.862 34 N CB -0.200 38.278 38.487 -0.015 0.000 0.986 34 N HN 0.301 nan 8.380 nan 0.000 0.429 35 R N 0.775 121.268 120.500 -0.012 0.000 2.075 35 R HA -0.059 4.284 4.340 0.005 0.000 0.232 35 R C 1.915 178.229 176.300 0.022 0.000 1.126 35 R CA 1.106 57.209 56.100 0.006 0.000 0.963 35 R CB 0.158 30.460 30.300 0.004 0.000 0.858 35 R HN 0.177 nan 8.270 nan 0.000 0.435 36 Q N -0.073 119.724 119.800 -0.006 0.000 2.049 36 Q HA -0.093 4.250 4.340 0.005 0.000 0.198 36 Q C 2.268 178.276 176.000 0.015 0.000 0.971 36 Q CA 1.281 57.086 55.803 0.003 0.000 0.833 36 Q CB -0.348 28.294 28.738 -0.161 0.000 0.896 36 Q HN 0.224 nan 8.270 nan 0.000 0.434 37 V N 1.743 121.620 119.914 -0.063 0.000 2.282 37 V HA -0.293 3.829 4.120 0.005 0.000 0.249 37 V C 2.400 178.536 176.094 0.069 0.000 1.057 37 V CA 1.765 64.050 62.300 -0.026 0.000 1.032 37 V CB -0.663 31.139 31.823 -0.035 0.000 0.645 37 V HN 0.282 nan 8.190 nan 0.000 0.447 38 I N -0.571 120.032 120.570 0.056 0.000 2.163 38 I HA -0.359 3.814 4.170 0.005 0.000 0.243 38 I C 2.667 178.835 176.117 0.085 0.000 1.085 38 I CA 2.176 63.512 61.300 0.060 0.000 1.347 38 I CB -0.451 37.574 38.000 0.040 0.000 1.044 38 I HN 0.400 nan 8.210 nan 0.000 0.408 39 Q N 0.498 120.368 119.800 0.118 0.000 2.050 39 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 39 Q C 2.257 178.322 176.000 0.109 0.000 0.980 39 Q CA 1.931 57.800 55.803 0.109 0.000 0.840 39 Q CB -0.057 28.767 28.738 0.143 0.000 0.898 39 Q HN 0.334 nan 8.270 nan 0.000 0.424 40 F N 0.423 120.341 119.950 -0.054 0.000 2.146 40 F HA -0.143 4.387 4.527 0.004 0.000 0.298 40 F C 2.064 177.835 175.800 -0.047 0.000 1.096 40 F CA 0.907 58.871 58.000 -0.059 0.000 1.275 40 F CB -0.304 38.677 39.000 -0.031 0.000 1.008 40 F HN 0.102 nan 8.300 nan 0.000 0.480 41 I N -0.227 120.443 120.570 0.165 0.000 2.208 41 I HA -0.314 3.859 4.170 0.005 0.000 0.245 41 I C 2.173 178.308 176.117 0.029 0.000 1.097 41 I CA 1.865 63.214 61.300 0.081 0.000 1.363 41 I CB -0.448 37.592 38.000 0.065 0.000 1.051 41 I HN 0.083 nan 8.210 nan 0.000 0.413 42 D N 0.822 121.234 120.400 0.021 0.000 2.144 42 D HA -0.178 4.465 4.640 0.005 0.000 0.200 42 D C 2.009 178.277 176.300 -0.053 0.000 0.978 42 D CA 0.896 54.894 54.000 -0.003 0.000 0.833 42 D CB 0.034 40.840 40.800 0.010 0.000 0.961 42 D HN 0.117 nan 8.370 nan 0.000 0.470 43 L N 0.347 121.502 121.223 -0.113 0.000 2.083 43 L HA -0.110 4.232 4.340 0.005 0.000 0.209 43 L C 2.301 179.065 176.870 -0.176 0.000 1.083 43 L CA 2.051 56.760 54.840 -0.219 0.000 0.752 43 L CB -0.834 40.951 42.059 -0.458 0.000 0.899 43 L HN 0.155 nan 8.230 nan 0.000 0.433 44 S N -1.165 114.464 115.700 -0.118 0.000 2.383 44 S HA -0.171 4.302 4.470 0.005 0.000 0.227 44 S C 2.045 176.573 174.600 -0.119 0.000 1.026 44 S CA 1.325 59.473 58.200 -0.087 0.000 0.981 44 S CB -0.932 62.251 63.200 -0.029 0.000 0.818 44 S HN 0.482 nan 8.310 nan 0.000 0.472 45 L N 0.673 121.844 121.223 -0.087 0.000 2.046 45 L HA -0.001 4.341 4.340 0.005 0.000 0.208 45 L C 2.645 179.421 176.870 -0.157 0.000 1.077 45 L CA 1.321 56.108 54.840 -0.088 0.000 0.747 45 L CB -0.589 41.462 42.059 -0.014 0.000 0.896 45 L HN 0.318 nan 8.230 nan 0.000 0.432 46 I N -0.592 119.884 120.570 -0.157 0.000 2.315 46 I HA -0.260 3.913 4.170 0.005 0.000 0.248 46 I C 2.485 178.389 176.117 -0.355 0.000 1.117 46 I CA 1.346 62.481 61.300 -0.274 0.000 1.404 46 I CB -0.437 37.448 38.000 -0.192 0.000 1.071 46 I HN 0.259 nan 8.210 nan 0.000 0.419 47 T N 0.613 115.041 114.554 -0.209 0.000 2.720 47 T HA -0.180 4.173 4.350 0.005 0.000 0.268 47 T C 1.991 176.479 174.700 -0.355 0.000 1.037 47 T CA 1.158 63.157 62.100 -0.168 0.000 1.144 47 T CB -0.102 68.737 68.868 -0.049 0.000 0.864 47 T HN 0.163 nan 8.240 nan 0.000 0.444 48 K N 0.837 120.934 120.400 -0.504 0.000 2.097 48 K HA 0.027 4.350 4.320 0.005 0.000 0.205 48 K C 2.535 178.600 176.600 -0.892 0.000 1.050 48 K CA 0.762 56.496 56.287 -0.921 0.000 0.938 48 K CB -0.355 31.433 32.500 -1.187 0.000 0.718 48 K HN 0.283 nan 8.250 nan 0.000 0.442 49 Q N 0.425 119.938 119.800 -0.478 0.000 2.045 49 Q HA -0.133 4.210 4.340 0.005 0.000 0.206 49 Q C 2.046 177.987 176.000 -0.099 0.000 0.991 49 Q CA 1.962 57.704 55.803 -0.102 0.000 0.851 49 Q CB -0.293 28.366 28.738 -0.131 0.000 0.911 49 Q HN 0.284 nan 8.270 nan 0.000 0.418 50 A N -0.207 122.420 122.820 -0.321 0.000 1.877 50 A HA -0.242 4.081 4.320 0.005 0.000 0.216 50 A C 1.927 179.306 177.584 -0.342 0.000 1.186 50 A CA 2.018 53.821 52.037 -0.389 0.000 0.620 50 A CB -1.044 17.826 19.000 -0.216 0.000 0.822 50 A HN 0.623 nan 8.150 nan 0.000 0.443 51 H N -1.596 117.268 119.070 -0.344 0.000 2.289 51 H HA -0.237 4.321 4.556 0.004 0.000 0.294 51 H C 1.846 177.225 175.328 0.085 0.000 1.095 51 H CA 2.604 58.500 56.048 -0.252 0.000 1.256 51 H CB -0.285 29.167 29.762 -0.517 0.000 1.359 51 H HN 0.618 nan 8.280 nan 0.000 0.487 52 W N 0.628 121.933 121.300 0.009 0.000 2.388 52 W HA -0.013 4.649 4.660 0.004 0.000 0.294 52 W C 1.185 177.728 176.519 0.040 0.000 1.212 52 W CA 0.781 58.134 57.345 0.015 0.000 1.271 52 W CB -0.567 28.944 29.460 0.085 0.000 1.126 52 W HN 0.381 nan 8.180 nan 0.000 0.535 53 N N 0.364 119.228 118.700 0.274 0.000 2.276 53 N HA 0.057 4.800 4.740 0.005 0.000 0.212 53 N C 0.451 176.142 175.510 0.303 0.000 1.127 53 N CA 0.197 53.423 53.050 0.294 0.000 0.834 53 N CB -0.005 38.703 38.487 0.368 0.000 1.014 53 N HN 0.213 nan 8.380 nan 0.000 0.491 54 M N -0.313 119.379 119.600 0.153 0.000 2.342 54 M HA 0.507 4.990 4.480 0.005 0.000 0.332 54 M C -0.388 176.071 176.300 0.265 0.000 1.166 54 M CA -0.247 55.207 55.300 0.256 0.000 1.086 54 M CB 1.470 34.169 32.600 0.165 0.000 1.541 54 M HN -0.239 nan 8.290 nan 0.000 0.462 55 R N 0.537 121.172 120.500 0.224 0.000 2.680 55 R HA 0.842 5.185 4.340 0.005 0.000 0.269 55 R C -0.696 175.659 176.300 0.092 0.000 1.026 55 R CA -0.288 55.824 56.100 0.019 0.000 0.889 55 R CB 2.391 32.651 30.300 -0.066 0.000 1.241 55 R HN 1.173 nan 8.270 nan 0.000 0.463 56 G N 0.453 109.275 108.800 0.038 0.000 2.373 56 G HA2 0.228 4.191 3.960 0.005 0.000 0.634 56 G HA3 0.228 4.191 3.960 0.005 0.000 0.634 56 G C -1.153 173.804 174.900 0.095 0.000 1.267 56 G CA -0.596 44.541 45.100 0.062 0.000 1.008 56 G HN 0.765 nan 8.290 nan 0.000 0.497 57 A N -0.133 122.727 122.820 0.067 0.000 2.565 57 A HA 0.465 4.788 4.320 0.005 0.000 0.237 57 A C 1.332 178.958 177.584 0.070 0.000 1.053 57 A CA 1.819 53.890 52.037 0.057 0.000 0.755 57 A CB -0.274 18.746 19.000 0.033 0.000 0.980 57 A HN 2.603 nan 8.150 nan 0.000 0.506 58 N N 0.141 118.874 118.700 0.056 0.000 2.747 58 N HA -0.243 4.499 4.740 0.005 0.000 0.249 58 N C 0.000 175.529 175.510 0.031 0.000 1.107 58 N CA 1.460 54.522 53.050 0.021 0.000 0.707 58 N CB -1.894 36.583 38.487 -0.017 0.000 1.054 58 N HN 0.802 nan 8.380 nan 0.000 0.555 59 F N 0.534 120.466 119.950 -0.029 0.000 2.031 59 F HA -0.078 4.452 4.527 0.004 0.000 0.295 59 F C 2.126 177.915 175.800 -0.018 0.000 1.133 59 F CA 1.816 59.798 58.000 -0.030 0.000 1.188 59 F CB -0.623 38.344 39.000 -0.054 0.000 0.974 59 F HN 0.174 nan 8.300 nan 0.000 0.473 60 I N 1.314 121.650 120.570 -0.389 0.000 2.151 60 I HA -0.275 3.898 4.170 0.005 0.000 0.243 60 I C 2.418 178.342 176.117 -0.321 0.000 1.080 60 I CA 1.864 62.889 61.300 -0.459 0.000 1.339 60 I CB -1.213 36.757 38.000 -0.051 0.000 1.039 60 I HN 0.309 nan 8.210 nan 0.000 0.409 61 A N -0.697 121.995 122.820 -0.213 0.000 1.902 61 A HA -0.133 4.189 4.320 0.005 0.000 0.217 61 A C 2.385 179.814 177.584 -0.258 0.000 1.181 61 A CA 2.059 53.975 52.037 -0.201 0.000 0.623 61 A CB -1.194 17.707 19.000 -0.164 0.000 0.818 61 A HN 0.329 nan 8.150 nan 0.000 0.443 62 V N -0.542 119.216 119.914 -0.260 0.000 2.358 62 V HA -0.248 3.875 4.120 0.005 0.000 0.246 62 V C 2.448 178.362 176.094 -0.300 0.000 1.047 62 V CA 2.417 64.557 62.300 -0.267 0.000 1.035 62 V CB -0.986 30.730 31.823 -0.177 0.000 0.658 62 V HN 0.847 nan 8.190 nan 0.000 0.452 63 H N 0.973 119.746 119.070 -0.494 0.000 2.289 63 H HA -0.204 4.354 4.556 0.005 0.000 0.296 63 H C 2.264 177.469 175.328 -0.205 0.000 1.091 63 H CA 2.506 58.268 56.048 -0.477 0.000 1.274 63 H CB -0.026 29.109 29.762 -1.046 0.000 1.364 63 H HN 0.544 nan 8.280 nan 0.000 0.490 64 E N -0.207 119.812 120.200 -0.302 0.000 2.072 64 E HA -0.169 4.184 4.350 0.005 0.000 0.190 64 E C 2.427 178.801 176.600 -0.376 0.000 0.982 64 E CA 0.939 57.166 56.400 -0.289 0.000 0.803 64 E CB -0.152 29.442 29.700 -0.176 0.000 0.755 64 E HN 0.540 nan 8.360 nan 0.000 0.453 65 M N 1.044 120.388 119.600 -0.426 0.000 2.082 65 M HA -0.224 4.259 4.480 0.005 0.000 0.258 65 M C 2.099 177.793 176.300 -1.009 0.000 1.069 65 M CA 1.588 56.516 55.300 -0.621 0.000 1.102 65 M CB -0.072 32.168 32.600 -0.601 0.000 1.336 65 M HN 0.112 nan 8.290 nan 0.000 0.404 66 L N 0.014 120.732 121.223 -0.841 0.000 2.046 66 L HA -0.250 4.092 4.340 0.005 0.000 0.208 66 L C 2.126 178.606 176.870 -0.649 0.000 1.077 66 L CA 1.758 56.121 54.840 -0.795 0.000 0.747 66 L CB -0.949 40.843 42.059 -0.445 0.000 0.896 66 L HN 0.399 nan 8.230 nan 0.000 0.432 67 D N 0.059 120.063 120.400 -0.660 0.000 2.123 67 D HA -0.160 4.483 4.640 0.005 0.000 0.196 67 D C 2.156 178.230 176.300 -0.377 0.000 0.992 67 D CA 1.399 55.029 54.000 -0.617 0.000 0.833 67 D CB -0.064 40.392 40.800 -0.574 0.000 0.954 67 D HN 0.224 nan 8.370 nan 0.000 0.455 68 G N -0.692 107.893 108.800 -0.358 0.000 2.418 68 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 68 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 68 G C 1.623 176.463 174.900 -0.100 0.000 1.158 68 G CA 0.388 45.369 45.100 -0.198 0.000 0.771 68 G HN 0.371 nan 8.290 nan 0.000 0.545 69 F N 0.389 120.079 119.950 -0.434 0.000 2.126 69 F HA -0.096 4.434 4.527 0.004 0.000 0.299 69 F C 2.998 178.654 175.800 -0.240 0.000 1.096 69 F CA 0.833 58.460 58.000 -0.621 0.000 1.255 69 F CB -0.092 38.536 39.000 -0.619 0.000 0.997 69 F HN 0.038 nan 8.300 nan 0.000 0.479 70 R N 0.981 121.469 120.500 -0.019 0.000 2.096 70 R HA -0.159 4.184 4.340 0.005 0.000 0.240 70 R C 1.957 178.257 176.300 -0.000 0.000 1.139 70 R CA 2.190 58.263 56.100 -0.046 0.000 0.952 70 R CB -1.025 29.165 30.300 -0.182 0.000 0.854 70 R HN 0.174 nan 8.270 nan 0.000 0.436 71 T N 0.931 115.473 114.554 -0.020 0.000 2.684 71 T HA -0.138 4.214 4.350 0.005 0.000 0.267 71 T C 1.855 176.590 174.700 0.059 0.000 1.036 71 T CA 1.795 63.898 62.100 0.005 0.000 1.148 71 T CB -0.380 68.480 68.868 -0.013 0.000 0.863 71 T HN 0.467 nan 8.240 nan 0.000 0.436 72 A N 1.124 124.020 122.820 0.127 0.000 1.902 72 A HA -0.007 4.316 4.320 0.005 0.000 0.217 72 A C 2.215 179.983 177.584 0.306 0.000 1.181 72 A CA 1.127 53.295 52.037 0.218 0.000 0.623 72 A CB -0.815 18.471 19.000 0.476 0.000 0.818 72 A HN 0.327 nan 8.150 nan 0.000 0.443 73 L N -0.060 121.365 121.223 0.336 0.000 2.012 73 L HA -0.169 4.174 4.340 0.005 0.000 0.210 73 L C 2.423 179.483 176.870 0.316 0.000 1.073 73 L CA 1.613 56.672 54.840 0.366 0.000 0.748 73 L CB -0.751 41.416 42.059 0.180 0.000 0.891 73 L HN 0.424 nan 8.230 nan 0.000 0.431 74 I N -0.744 119.925 120.570 0.165 0.000 2.226 74 I HA -0.309 3.864 4.170 0.005 0.000 0.245 74 I C 2.048 178.205 176.117 0.067 0.000 1.100 74 I CA 1.239 62.601 61.300 0.102 0.000 1.374 74 I CB -0.371 37.658 38.000 0.049 0.000 1.057 74 I HN 0.303 nan 8.210 nan 0.000 0.413 75 D N -0.208 120.205 120.400 0.023 0.000 2.117 75 D HA -0.183 4.460 4.640 0.005 0.000 0.197 75 D C 2.107 178.364 176.300 -0.072 0.000 0.987 75 D CA 1.282 55.245 54.000 -0.061 0.000 0.829 75 D CB -0.401 40.315 40.800 -0.140 0.000 0.961 75 D HN 0.411 nan 8.370 nan 0.000 0.460 76 H N 0.810 119.911 119.070 0.052 0.000 2.321 76 H HA -0.051 4.508 4.556 0.005 0.000 0.300 76 H C 2.426 177.675 175.328 -0.131 0.000 1.087 76 H CA 0.512 56.546 56.048 -0.023 0.000 1.319 76 H CB -0.608 29.187 29.762 0.055 0.000 1.379 76 H HN 0.148 nan 8.280 nan 0.000 0.501 77 L N 1.067 122.321 121.223 0.052 0.000 1.978 77 L HA -0.246 4.097 4.340 0.005 0.000 0.218 77 L C 1.837 178.677 176.870 -0.050 0.000 1.075 77 L CA 2.011 56.820 54.840 -0.052 0.000 0.767 77 L CB -0.278 41.841 42.059 0.101 0.000 0.890 77 L HN 0.096 nan 8.230 nan 0.000 0.434 78 D N -0.517 119.875 120.400 -0.012 0.000 2.149 78 D HA -0.176 4.467 4.640 0.005 0.000 0.198 78 D C 2.139 178.417 176.300 -0.036 0.000 0.990 78 D CA 1.847 55.835 54.000 -0.021 0.000 0.839 78 D CB -0.344 40.448 40.800 -0.013 0.000 0.948 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 T N 0.625 115.154 114.554 -0.041 0.000 2.746 79 T HA -0.118 4.235 4.350 0.005 0.000 0.267 79 T C 2.115 176.779 174.700 -0.060 0.000 1.039 79 T CA 1.002 63.077 62.100 -0.042 0.000 1.142 79 T CB -0.133 68.720 68.868 -0.026 0.000 0.866 79 T HN 0.179 nan 8.240 nan 0.000 0.444 80 M N 0.900 120.443 119.600 -0.095 0.000 2.099 80 M HA -0.005 4.478 4.480 0.005 0.000 0.262 80 M C 2.901 179.150 176.300 -0.086 0.000 1.067 80 M CA 1.498 56.726 55.300 -0.119 0.000 1.124 80 M CB -0.544 31.930 32.600 -0.210 0.000 1.353 80 M HN 0.297 nan 8.290 nan 0.000 0.410 81 A N 0.669 123.445 122.820 -0.073 0.000 1.883 81 A HA -0.203 4.120 4.320 0.005 0.000 0.217 81 A C 1.936 179.496 177.584 -0.040 0.000 1.186 81 A CA 1.935 53.943 52.037 -0.049 0.000 0.624 81 A CB -0.787 18.193 19.000 -0.034 0.000 0.822 81 A HN 0.556 nan 8.150 nan 0.000 0.444 82 E N -1.114 119.063 120.200 -0.038 0.000 2.110 82 E HA -0.225 4.127 4.350 0.005 0.000 0.193 82 E C 2.283 178.861 176.600 -0.036 0.000 0.988 82 E CA 1.212 57.593 56.400 -0.033 0.000 0.804 82 E CB -0.137 29.545 29.700 -0.030 0.000 0.745 82 E HN 0.459 nan 8.360 nan 0.000 0.458 83 R N 1.311 121.785 120.500 -0.043 0.000 2.081 83 R HA -0.097 4.246 4.340 0.005 0.000 0.235 83 R C 2.014 178.289 176.300 -0.043 0.000 1.131 83 R CA 1.680 57.754 56.100 -0.044 0.000 0.960 83 R CB -0.754 29.515 30.300 -0.050 0.000 0.856 83 R HN 0.151 nan 8.270 nan 0.000 0.436 84 A N -0.276 122.518 122.820 -0.044 0.000 1.883 84 A HA -0.124 4.199 4.320 0.005 0.000 0.217 84 A C 2.344 179.908 177.584 -0.034 0.000 1.186 84 A CA 1.933 53.947 52.037 -0.039 0.000 0.624 84 A CB -0.881 18.097 19.000 -0.037 0.000 0.822 84 A HN 0.183 nan 8.150 nan 0.000 0.444 85 V N -0.172 119.723 119.914 -0.031 0.000 2.490 85 V HA -0.318 3.805 4.120 0.005 0.000 0.250 85 V C 2.606 178.680 176.094 -0.034 0.000 1.061 85 V CA 2.262 64.546 62.300 -0.027 0.000 1.064 85 V CB -0.923 30.887 31.823 -0.022 0.000 0.670 85 V HN 0.644 nan 8.190 nan 0.000 0.461 86 Q N -0.442 119.336 119.800 -0.038 0.000 2.124 86 Q HA -0.077 4.265 4.340 0.005 0.000 0.202 86 Q C 1.896 177.863 176.000 -0.055 0.000 0.977 86 Q CA 1.258 57.034 55.803 -0.045 0.000 0.850 86 Q CB -0.138 28.575 28.738 -0.042 0.000 0.901 86 Q HN 0.546 nan 8.270 nan 0.000 0.429 87 L N -0.831 120.363 121.223 -0.049 0.000 2.645 87 L HA 0.154 4.496 4.340 0.005 0.000 0.235 87 L C 0.987 177.826 176.870 -0.051 0.000 1.150 87 L CA 0.377 55.185 54.840 -0.052 0.000 0.911 87 L CB -0.094 41.939 42.059 -0.043 0.000 1.077 87 L HN 0.438 nan 8.230 nan 0.000 0.438 88 G N -0.519 108.251 108.800 -0.049 0.000 2.175 88 G HA2 -0.222 3.741 3.960 0.005 0.000 0.244 88 G HA3 -0.222 3.741 3.960 0.005 0.000 0.244 88 G C 0.557 175.444 174.900 -0.021 0.000 0.982 88 G CA -0.152 44.925 45.100 -0.039 0.000 0.641 88 G HN 0.514 nan 8.290 nan 0.000 0.527 89 G N -1.264 107.522 108.800 -0.022 0.000 2.510 89 G HA2 0.624 4.587 3.960 0.005 0.000 0.280 89 G HA3 0.624 4.587 3.960 0.005 0.000 0.280 89 G C -0.415 174.478 174.900 -0.012 0.000 1.386 89 G CA 0.094 45.185 45.100 -0.015 0.000 1.047 89 G HN 0.990 nan 8.290 nan 0.000 0.527 90 V N 0.565 120.474 119.914 -0.009 0.000 2.407 90 V HA 0.579 4.702 4.120 0.005 0.000 0.291 90 V C 0.524 176.613 176.094 -0.008 0.000 1.018 90 V CA -0.830 61.467 62.300 -0.006 0.000 0.842 90 V CB 0.936 32.758 31.823 -0.001 0.000 0.996 90 V HN 1.034 nan 8.190 nan 0.000 0.426 91 A N 6.550 129.364 122.820 -0.010 0.000 2.450 91 A HA 0.666 4.989 4.320 0.005 0.000 0.255 91 A C -0.390 177.191 177.584 -0.004 0.000 1.096 91 A CA 0.010 52.041 52.037 -0.011 0.000 0.778 91 A CB 0.017 19.008 19.000 -0.014 0.000 1.031 91 A HN 0.816 nan 8.150 nan 0.000 0.494 92 L N 2.968 124.190 121.223 -0.003 0.000 2.298 92 L HA 0.605 4.948 4.340 0.005 0.000 0.284 92 L C 0.984 177.860 176.870 0.009 0.000 1.013 92 L CA -0.083 54.759 54.840 0.004 0.000 0.824 92 L CB 1.880 43.942 42.059 0.005 0.000 1.221 92 L HN 0.874 nan 8.230 nan 0.000 0.418 93 G N 0.543 109.350 108.800 0.013 0.000 4.385 93 G HA2 0.069 4.032 3.960 0.005 0.000 0.283 93 G HA3 0.069 4.032 3.960 0.005 0.000 0.283 93 G C 0.319 175.232 174.900 0.022 0.000 1.020 93 G CA 0.001 45.112 45.100 0.019 0.000 0.790 93 G HN 0.518 nan 8.290 nan 0.000 0.420 94 T N -2.564 112.002 114.554 0.020 0.000 2.898 94 T HA 0.291 4.644 4.350 0.005 0.000 0.301 94 T C 1.531 176.246 174.700 0.026 0.000 1.049 94 T CA 0.684 62.798 62.100 0.022 0.000 1.095 94 T CB 1.850 70.729 68.868 0.019 0.000 0.976 94 T HN -0.051 nan 8.240 nan 0.000 0.539 95 T N 1.115 115.687 114.554 0.029 0.000 2.699 95 T HA -0.197 4.156 4.350 0.005 0.000 0.268 95 T C 2.026 176.744 174.700 0.030 0.000 1.036 95 T CA 1.952 64.072 62.100 0.033 0.000 1.147 95 T CB -0.504 68.385 68.868 0.036 0.000 0.862 95 T HN 0.736 nan 8.240 nan 0.000 0.446 96 Q N 0.513 120.329 119.800 0.026 0.000 2.084 96 Q HA -0.040 4.302 4.340 0.005 0.000 0.202 96 Q C 2.477 178.491 176.000 0.023 0.000 0.978 96 Q CA 1.301 57.118 55.803 0.024 0.000 0.844 96 Q CB -1.235 27.516 28.738 0.020 0.000 0.898 96 Q HN 0.506 nan 8.270 nan 0.000 0.426 97 V N 1.782 121.709 119.914 0.022 0.000 2.358 97 V HA -0.217 3.906 4.120 0.005 0.000 0.246 97 V C 2.511 178.620 176.094 0.024 0.000 1.047 97 V CA 1.216 63.528 62.300 0.020 0.000 1.035 97 V CB -0.508 31.326 31.823 0.018 0.000 0.658 97 V HN 0.228 nan 8.190 nan 0.000 0.452 98 I N 0.826 121.412 120.570 0.027 0.000 2.142 98 I HA -0.254 3.919 4.170 0.005 0.000 0.240 98 I C 2.489 178.625 176.117 0.031 0.000 1.078 98 I CA 1.872 63.191 61.300 0.031 0.000 1.343 98 I CB -1.673 36.347 38.000 0.035 0.000 1.046 98 I HN 0.476 nan 8.210 nan 0.000 0.405 99 N N 1.162 119.881 118.700 0.032 0.000 2.149 99 N HA -0.209 4.534 4.740 0.005 0.000 0.188 99 N C 1.942 177.470 175.510 0.029 0.000 1.019 99 N CA 2.271 55.341 53.050 0.033 0.000 0.857 99 N CB 0.135 38.643 38.487 0.034 0.000 0.997 99 N HN 0.464 nan 8.380 nan 0.000 0.426 100 S N -0.705 115.010 115.700 0.025 0.000 2.446 100 S HA 0.093 4.565 4.470 0.005 0.000 0.225 100 S C 1.451 176.063 174.600 0.021 0.000 1.016 100 S CA 0.404 58.617 58.200 0.022 0.000 0.943 100 S CB 0.120 63.331 63.200 0.019 0.000 0.786 100 S HN 0.286 nan 8.310 nan 0.000 0.508 101 K N 1.002 121.415 120.400 0.022 0.000 2.402 101 K HA 0.177 4.500 4.320 0.005 0.000 0.204 101 K C 0.320 176.934 176.600 0.024 0.000 1.056 101 K CA 0.028 56.327 56.287 0.021 0.000 1.069 101 K CB 0.768 33.279 32.500 0.019 0.000 0.888 101 K HN 0.347 nan 8.250 nan 0.000 0.546 102 T N 3.139 117.709 114.554 0.027 0.000 2.928 102 T HA 0.078 4.431 4.350 0.005 0.000 0.305 102 T C -1.564 173.152 174.700 0.026 0.000 1.035 102 T CA -1.151 60.966 62.100 0.029 0.000 1.145 102 T CB 0.778 69.665 68.868 0.032 0.000 0.963 102 T HN 0.039 nan 8.240 nan 0.000 0.545 103 P HA 0.224 nan 4.420 nan 0.000 0.255 103 P C -0.139 177.175 177.300 0.022 0.000 1.248 103 P CA 0.033 63.146 63.100 0.021 0.000 0.807 103 P CB 0.206 31.916 31.700 0.018 0.000 1.150 104 L N 0.703 121.942 121.223 0.026 0.000 2.292 104 L HA 0.338 4.681 4.340 0.005 0.000 0.284 104 L C 0.886 177.788 176.870 0.052 0.000 1.065 104 L CA -0.922 53.940 54.840 0.037 0.000 0.806 104 L CB 1.222 43.302 42.059 0.035 0.000 1.175 104 L HN -0.135 nan 8.230 nan 0.000 0.431 105 K N 2.479 122.912 120.400 0.055 0.000 2.451 105 K HA 0.024 4.346 4.320 0.005 0.000 0.280 105 K C 0.367 177.012 176.600 0.076 0.000 1.020 105 K CA -0.103 56.215 56.287 0.051 0.000 1.008 105 K CB 0.735 33.255 32.500 0.034 0.000 0.917 105 K HN 0.591 nan 8.250 nan 0.000 0.478 106 S N 3.695 119.435 115.700 0.067 0.000 2.642 106 S HA -0.180 4.293 4.470 0.005 0.000 0.308 106 S C -0.608 174.060 174.600 0.115 0.000 1.255 106 S CA -0.098 58.157 58.200 0.092 0.000 1.057 106 S CB -0.016 63.223 63.200 0.064 0.000 0.785 106 S HN 0.467 nan 8.310 nan 0.000 0.500 107 Y N 6.966 127.293 120.300 0.046 0.000 2.319 107 Y HA 0.370 4.922 4.550 0.004 0.000 0.328 107 Y C -1.652 174.277 175.900 0.049 0.000 1.133 107 Y CA -1.966 56.167 58.100 0.056 0.000 1.265 107 Y CB 0.650 39.158 38.460 0.080 0.000 1.218 107 Y HN 0.542 nan 8.280 nan 0.000 0.508 108 P HA -0.000 nan 4.420 nan 0.000 0.267 108 P C -0.280 177.008 177.300 -0.020 0.000 1.209 108 P CA 0.450 63.419 63.100 -0.218 0.000 0.763 108 P CB 0.760 32.238 31.700 -0.370 0.000 0.816 109 L N 2.354 123.602 121.223 0.042 0.000 2.685 109 L HA 0.126 4.469 4.340 0.005 0.000 0.233 109 L C 1.113 177.990 176.870 0.013 0.000 1.173 109 L CA 0.272 55.170 54.840 0.097 0.000 0.961 109 L CB -0.424 41.699 42.059 0.106 0.000 1.217 109 L HN 0.410 nan 8.230 nan 0.000 0.478 110 D N 0.244 120.596 120.400 -0.080 0.000 2.525 110 D HA 0.086 4.729 4.640 0.005 0.000 0.231 110 D C 0.551 176.680 176.300 -0.285 0.000 1.216 110 D CA -0.187 53.734 54.000 -0.131 0.000 0.813 110 D CB 0.226 40.996 40.800 -0.050 0.000 1.108 110 D HN 0.361 nan 8.370 nan 0.000 0.524 111 I N -2.135 118.212 120.570 -0.371 0.000 2.797 111 I HA 0.423 4.595 4.170 0.005 0.000 0.310 111 I C 0.374 176.141 176.117 -0.583 0.000 0.990 111 I CA -0.605 60.441 61.300 -0.422 0.000 1.228 111 I CB 1.389 39.100 38.000 -0.480 0.000 1.406 111 I HN -0.229 nan 8.210 nan 0.000 0.534 112 H N 1.282 120.350 119.070 -0.003 0.000 3.051 112 H HA 0.150 4.709 4.556 0.005 0.000 0.218 112 H C 0.052 175.511 175.328 0.219 0.000 0.898 112 H CA -0.224 55.938 56.048 0.191 0.000 0.989 112 H CB -0.023 29.807 29.762 0.114 0.000 1.343 112 H HN 0.700 nan 8.280 nan 0.000 0.499 113 N N 1.761 120.583 118.700 0.204 0.000 2.356 113 N HA -0.074 4.669 4.740 0.005 0.000 0.252 113 N C 1.463 177.105 175.510 0.221 0.000 1.241 113 N CA 0.229 53.376 53.050 0.162 0.000 0.861 113 N CB 1.068 39.602 38.487 0.079 0.000 1.075 113 N HN -0.143 nan 8.380 nan 0.000 0.461 114 V N 2.490 122.531 119.914 0.212 0.000 2.255 114 V HA -0.291 3.832 4.120 0.005 0.000 0.247 114 V C 2.228 178.420 176.094 0.163 0.000 1.051 114 V CA 1.660 64.088 62.300 0.213 0.000 1.018 114 V CB -0.652 31.263 31.823 0.153 0.000 0.641 114 V HN 0.740 nan 8.190 nan 0.000 0.445 115 Q N -0.345 119.517 119.800 0.102 0.000 2.135 115 Q HA -0.226 4.117 4.340 0.005 0.000 0.204 115 Q C 2.055 178.093 176.000 0.062 0.000 0.981 115 Q CA 1.757 57.601 55.803 0.069 0.000 0.856 115 Q CB -0.630 28.134 28.738 0.044 0.000 0.902 115 Q HN 0.661 nan 8.270 nan 0.000 0.425 116 D N -0.227 120.196 120.400 0.039 0.000 2.084 116 D HA -0.147 4.496 4.640 0.005 0.000 0.194 116 D C 1.904 178.197 176.300 -0.012 0.000 0.990 116 D CA 1.021 55.001 54.000 -0.034 0.000 0.826 116 D CB -0.318 40.407 40.800 -0.124 0.000 0.971 116 D HN 0.367 nan 8.370 nan 0.000 0.453 117 H N -0.063 119.064 119.070 0.095 0.000 2.353 117 H HA -0.077 4.482 4.556 0.005 0.000 0.300 117 H C 2.189 177.607 175.328 0.151 0.000 1.090 117 H CA 0.557 56.712 56.048 0.178 0.000 1.327 117 H CB -0.249 29.630 29.762 0.195 0.000 1.383 117 H HN 0.078 nan 8.280 nan 0.000 0.508 118 L N 1.420 122.771 121.223 0.214 0.000 2.013 118 L HA -0.191 4.152 4.340 0.005 0.000 0.212 118 L C 2.322 179.257 176.870 0.108 0.000 1.073 118 L CA 1.678 56.591 54.840 0.121 0.000 0.753 118 L CB -0.602 41.500 42.059 0.072 0.000 0.890 118 L HN 0.145 nan 8.230 nan 0.000 0.432 119 K N -1.082 119.372 120.400 0.090 0.000 2.057 119 K HA -0.139 4.184 4.320 0.005 0.000 0.206 119 K C 1.940 178.594 176.600 0.089 0.000 1.050 119 K CA 1.035 57.364 56.287 0.070 0.000 0.935 119 K CB -0.099 32.422 32.500 0.036 0.000 0.715 119 K HN 0.218 nan 8.250 nan 0.000 0.439 120 E N 1.063 121.321 120.200 0.097 0.000 2.077 120 E HA -0.157 4.196 4.350 0.005 0.000 0.193 120 E C 2.111 178.879 176.600 0.280 0.000 0.989 120 E CA 1.022 57.491 56.400 0.115 0.000 0.800 120 E CB -0.172 29.515 29.700 -0.021 0.000 0.746 120 E HN 0.301 nan 8.360 nan 0.000 0.452 121 L N 0.371 121.791 121.223 0.328 0.000 2.027 121 L HA -0.134 4.209 4.340 0.005 0.000 0.206 121 L C 2.582 179.614 176.870 0.269 0.000 1.074 121 L CA 1.061 56.096 54.840 0.324 0.000 0.745 121 L CB -0.590 41.579 42.059 0.184 0.000 0.898 121 L HN 0.055 nan 8.230 nan 0.000 0.433 122 A N 0.201 123.115 122.820 0.157 0.000 1.892 122 A HA -0.290 4.033 4.320 0.005 0.000 0.218 122 A C 1.923 179.607 177.584 0.167 0.000 1.188 122 A CA 2.320 54.438 52.037 0.135 0.000 0.631 122 A CB -0.677 18.380 19.000 0.095 0.000 0.822 122 A HN 0.394 nan 8.150 nan 0.000 0.447 123 D N -0.595 119.892 120.400 0.145 0.000 2.104 123 D HA -0.140 4.503 4.640 0.005 0.000 0.194 123 D C 2.212 178.590 176.300 0.131 0.000 0.994 123 D CA 1.227 55.297 54.000 0.117 0.000 0.830 123 D CB -0.334 40.518 40.800 0.088 0.000 0.959 123 D HN 0.304 nan 8.370 nan 0.000 0.452 124 R N -0.035 120.572 120.500 0.177 0.000 2.075 124 R HA -0.108 4.235 4.340 0.005 0.000 0.232 124 R C 2.378 178.727 176.300 0.083 0.000 1.126 124 R CA 0.693 56.873 56.100 0.133 0.000 0.963 124 R CB -1.173 29.230 30.300 0.172 0.000 0.858 124 R HN 0.369 nan 8.270 nan 0.000 0.435 125 Y N 1.276 121.587 120.300 0.019 0.000 2.224 125 Y HA -0.125 4.428 4.550 0.005 0.000 0.289 125 Y C 2.575 178.456 175.900 -0.031 0.000 1.146 125 Y CA 1.236 59.324 58.100 -0.022 0.000 1.182 125 Y CB -0.598 37.870 38.460 0.014 0.000 0.983 125 Y HN 0.118 nan 8.280 nan 0.000 0.524 126 A N 0.182 123.093 122.820 0.153 0.000 1.883 126 A HA -0.193 4.130 4.320 0.005 0.000 0.217 126 A C 2.278 179.880 177.584 0.030 0.000 1.186 126 A CA 1.907 53.993 52.037 0.082 0.000 0.624 126 A CB -1.079 17.970 19.000 0.081 0.000 0.822 126 A HN 0.465 nan 8.150 nan 0.000 0.444 127 I N -0.406 120.178 120.570 0.024 0.000 2.163 127 I HA -0.239 3.934 4.170 0.005 0.000 0.243 127 I C 2.360 178.459 176.117 -0.030 0.000 1.085 127 I CA 1.435 62.736 61.300 0.001 0.000 1.347 127 I CB -0.390 37.614 38.000 0.006 0.000 1.044 127 I HN 0.173 nan 8.210 nan 0.000 0.408 128 V N 0.941 120.804 119.914 -0.085 0.000 2.358 128 V HA -0.254 3.869 4.120 0.005 0.000 0.246 128 V C 2.698 178.723 176.094 -0.114 0.000 1.047 128 V CA 1.848 64.062 62.300 -0.143 0.000 1.035 128 V CB -1.065 30.542 31.823 -0.360 0.000 0.658 128 V HN 0.479 nan 8.190 nan 0.000 0.452 129 A N 0.802 123.557 122.820 -0.108 0.000 1.865 129 A HA -0.249 4.074 4.320 0.005 0.000 0.217 129 A C 2.093 179.653 177.584 -0.039 0.000 1.191 129 A CA 2.200 54.192 52.037 -0.075 0.000 0.623 129 A CB -0.759 18.220 19.000 -0.035 0.000 0.826 129 A HN 0.584 nan 8.150 nan 0.000 0.444 130 N N 0.158 118.846 118.700 -0.020 0.000 2.166 130 N HA -0.155 4.588 4.740 0.005 0.000 0.186 130 N C 1.500 177.005 175.510 -0.009 0.000 1.019 130 N CA 1.561 54.604 53.050 -0.012 0.000 0.856 130 N CB -0.475 38.011 38.487 -0.002 0.000 0.993 130 N HN 0.616 nan 8.380 nan 0.000 0.426 131 D N 0.886 121.283 120.400 -0.005 0.000 2.084 131 D HA -0.091 4.552 4.640 0.005 0.000 0.196 131 D C 1.935 178.243 176.300 0.013 0.000 0.985 131 D CA 0.562 54.566 54.000 0.006 0.000 0.826 131 D CB -0.383 40.425 40.800 0.014 0.000 0.978 131 D HN -0.016 nan 8.370 nan 0.000 0.456 132 V N 0.668 120.601 119.914 0.032 0.000 2.490 132 V HA -0.188 3.935 4.120 0.005 0.000 0.250 132 V C 2.646 178.740 176.094 -0.001 0.000 1.061 132 V CA 2.221 64.548 62.300 0.045 0.000 1.064 132 V CB -0.478 31.425 31.823 0.134 0.000 0.670 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.291 120.200 120.500 -0.016 0.000 2.096 133 R HA -0.172 4.171 4.340 0.005 0.000 0.235 133 R C 2.317 178.601 176.300 -0.026 0.000 1.127 133 R CA 1.918 57.999 56.100 -0.031 0.000 0.968 133 R CB -0.150 30.128 30.300 -0.037 0.000 0.861 133 R HN 0.492 nan 8.270 nan 0.000 0.440 134 K N -0.499 119.890 120.400 -0.018 0.000 2.167 134 K HA 0.058 4.381 4.320 0.005 0.000 0.203 134 K C 1.918 178.508 176.600 -0.016 0.000 1.052 134 K CA 0.916 57.193 56.287 -0.016 0.000 0.956 134 K CB 0.073 32.566 32.500 -0.011 0.000 0.735 134 K HN 0.178 nan 8.250 nan 0.000 0.451 135 A N 1.421 124.233 122.820 -0.014 0.000 2.024 135 A HA -0.155 4.167 4.320 0.005 0.000 0.220 135 A C 2.013 179.582 177.584 -0.026 0.000 1.164 135 A CA 1.186 53.212 52.037 -0.018 0.000 0.643 135 A CB -0.669 18.321 19.000 -0.016 0.000 0.806 135 A HN 0.182 nan 8.150 nan 0.000 0.451 136 I N -0.390 120.162 120.570 -0.030 0.000 2.127 136 I HA -0.257 3.916 4.170 0.005 0.000 0.241 136 I C 2.685 178.784 176.117 -0.029 0.000 1.075 136 I CA 1.461 62.740 61.300 -0.035 0.000 1.334 136 I CB -0.722 37.255 38.000 -0.038 0.000 1.040 136 I HN 0.400 nan 8.210 nan 0.000 0.405 137 G N -0.304 108.481 108.800 -0.026 0.000 2.448 137 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 137 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 137 G C 1.533 176.421 174.900 -0.020 0.000 1.135 137 G CA 0.432 45.519 45.100 -0.022 0.000 0.784 137 G HN 0.469 nan 8.290 nan 0.000 0.543 138 E N 0.381 120.569 120.200 -0.020 0.000 2.358 138 E HA 0.248 4.601 4.350 0.005 0.000 0.195 138 E C 1.287 177.875 176.600 -0.020 0.000 1.010 138 E CA -0.012 56.377 56.400 -0.018 0.000 0.856 138 E CB -0.034 29.656 29.700 -0.016 0.000 0.795 138 E HN 0.307 nan 8.360 nan 0.000 0.504 139 A N 1.315 124.121 122.820 -0.024 0.000 2.404 139 A HA 0.113 4.436 4.320 0.005 0.000 0.273 139 A C 0.594 178.163 177.584 -0.024 0.000 1.144 139 A CA -0.298 51.722 52.037 -0.027 0.000 0.806 139 A CB 0.466 19.446 19.000 -0.033 0.000 1.080 139 A HN 0.171 nan 8.150 nan 0.000 0.509 140 K N 1.710 122.097 120.400 -0.023 0.000 2.044 140 K HA -0.060 4.263 4.320 0.005 0.000 0.204 140 K C 0.226 176.813 176.600 -0.022 0.000 1.049 140 K CA 0.942 57.217 56.287 -0.020 0.000 0.945 140 K CB -0.109 32.380 32.500 -0.018 0.000 0.724 140 K HN 0.782 nan 8.250 nan 0.000 0.440 141 D N 1.876 122.261 120.400 -0.025 0.000 2.382 141 D HA -0.056 4.587 4.640 0.005 0.000 0.259 141 D C 0.446 176.729 176.300 -0.027 0.000 1.224 141 D CA 0.174 54.159 54.000 -0.026 0.000 0.894 141 D CB 0.546 41.328 40.800 -0.030 0.000 1.127 141 D HN 0.041 nan 8.370 nan 0.000 0.487 142 D N 3.407 123.792 120.400 -0.025 0.000 2.106 142 D HA -0.196 4.447 4.640 0.005 0.000 0.191 142 D C 1.058 177.342 176.300 -0.026 0.000 0.997 142 D CA 1.186 55.171 54.000 -0.024 0.000 0.834 142 D CB 0.082 40.870 40.800 -0.021 0.000 0.956 142 D HN 0.570 nan 8.370 nan 0.000 0.448 143 D N 0.130 120.514 120.400 -0.027 0.000 2.133 143 D HA -0.114 4.529 4.640 0.005 0.000 0.195 143 D C 2.085 178.365 176.300 -0.033 0.000 0.997 143 D CA 1.240 55.223 54.000 -0.028 0.000 0.840 143 D CB -0.625 40.158 40.800 -0.028 0.000 0.947 143 D HN 0.183 nan 8.370 nan 0.000 0.452 144 T N 0.548 115.080 114.554 -0.036 0.000 2.746 144 T HA -0.097 4.256 4.350 0.005 0.000 0.267 144 T C 2.011 176.684 174.700 -0.046 0.000 1.039 144 T CA 1.434 63.508 62.100 -0.044 0.000 1.142 144 T CB -0.302 68.539 68.868 -0.045 0.000 0.866 144 T HN 0.214 nan 8.240 nan 0.000 0.444 145 A N 1.556 124.353 122.820 -0.039 0.000 1.933 145 A HA -0.167 4.156 4.320 0.005 0.000 0.218 145 A C 2.093 179.653 177.584 -0.040 0.000 1.175 145 A CA 2.086 54.100 52.037 -0.039 0.000 0.628 145 A CB -0.826 18.155 19.000 -0.032 0.000 0.814 145 A HN 0.501 nan 8.150 nan 0.000 0.444 146 D N -0.118 120.261 120.400 -0.034 0.000 2.084 146 D HA -0.136 4.507 4.640 0.005 0.000 0.194 146 D C 1.759 178.041 176.300 -0.030 0.000 0.990 146 D CA 1.540 55.523 54.000 -0.029 0.000 0.826 146 D CB -0.241 40.545 40.800 -0.023 0.000 0.971 146 D HN 0.461 nan 8.370 nan 0.000 0.453 147 I N 0.138 120.689 120.570 -0.033 0.000 2.151 147 I HA -0.296 3.877 4.170 0.005 0.000 0.243 147 I C 2.356 178.437 176.117 -0.059 0.000 1.080 147 I CA 0.903 62.184 61.300 -0.031 0.000 1.339 147 I CB -0.304 37.668 38.000 -0.047 0.000 1.039 147 I HN 0.159 nan 8.210 nan 0.000 0.409 148 L N -0.221 120.955 121.223 -0.079 0.000 2.141 148 L HA -0.163 4.180 4.340 0.005 0.000 0.209 148 L C 2.554 179.368 176.870 -0.093 0.000 1.094 148 L CA 1.281 56.061 54.840 -0.100 0.000 0.763 148 L CB -0.883 41.129 42.059 -0.080 0.000 0.908 148 L HN 0.272 nan 8.230 nan 0.000 0.437 149 T N -0.072 114.439 114.554 -0.072 0.000 2.777 149 T HA -0.103 4.249 4.350 0.005 0.000 0.266 149 T C 2.088 176.736 174.700 -0.087 0.000 1.040 149 T CA 1.196 63.253 62.100 -0.071 0.000 1.141 149 T CB -0.181 68.657 68.868 -0.051 0.000 0.868 149 T HN 0.423 nan 8.240 nan 0.000 0.444 150 A N 1.558 124.341 122.820 -0.061 0.000 1.902 150 A HA 0.132 4.455 4.320 0.005 0.000 0.217 150 A C 2.629 180.106 177.584 -0.178 0.000 1.181 150 A CA 1.870 53.893 52.037 -0.023 0.000 0.623 150 A CB -1.094 17.960 19.000 0.090 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -0.964 121.633 122.820 -0.370 0.000 1.898 151 A HA -0.060 4.263 4.320 0.005 0.000 0.216 151 A C 2.480 179.828 177.584 -0.393 0.000 1.181 151 A CA 2.064 53.623 52.037 -0.797 0.000 0.620 151 A CB -1.001 17.721 19.000 -0.463 0.000 0.819 151 A HN 0.580 nan 8.150 nan 0.000 0.442 152 S N -0.592 114.981 115.700 -0.210 0.000 2.359 152 S HA -0.254 4.219 4.470 0.005 0.000 0.224 152 S C 2.199 176.671 174.600 -0.213 0.000 1.035 152 S CA 1.878 59.983 58.200 -0.158 0.000 1.018 152 S CB -0.371 62.767 63.200 -0.104 0.000 0.876 152 S HN 0.559 nan 8.310 nan 0.000 0.448 153 R N 0.713 121.093 120.500 -0.200 0.000 2.119 153 R HA -0.117 4.226 4.340 0.005 0.000 0.246 153 R C 1.853 177.971 176.300 -0.304 0.000 1.146 153 R CA 2.191 58.174 56.100 -0.196 0.000 0.962 153 R CB -0.415 29.805 30.300 -0.133 0.000 0.863 153 R HN 0.410 nan 8.270 nan 0.000 0.442 154 D N -0.455 119.698 120.400 -0.412 0.000 2.103 154 D HA -0.088 4.555 4.640 0.005 0.000 0.199 154 D C 1.851 177.417 176.300 -1.224 0.000 0.978 154 D CA 0.911 54.444 54.000 -0.778 0.000 0.829 154 D CB -0.089 40.370 40.800 -0.568 0.000 0.981 154 D HN 0.142 nan 8.370 nan 0.000 0.464 155 L N 0.909 121.689 121.223 -0.738 0.000 2.079 155 L HA -0.183 4.160 4.340 0.005 0.000 0.210 155 L C 1.799 178.490 176.870 -0.299 0.000 1.081 155 L CA 1.302 55.850 54.840 -0.486 0.000 0.752 155 L CB -0.197 41.689 42.059 -0.289 0.000 0.896 155 L HN -0.082 nan 8.230 nan 0.000 0.433 156 D N -0.699 119.544 120.400 -0.260 0.000 2.178 156 D HA -0.194 4.449 4.640 0.005 0.000 0.202 156 D C 2.138 178.385 176.300 -0.089 0.000 0.974 156 D CA 0.915 54.836 54.000 -0.131 0.000 0.841 156 D CB -0.011 40.713 40.800 -0.128 0.000 0.953 156 D HN 0.254 nan 8.370 nan 0.000 0.478 157 K N -0.302 119.956 120.400 -0.237 0.000 2.057 157 K HA -0.111 4.212 4.320 0.005 0.000 0.206 157 K C 1.814 178.355 176.600 -0.098 0.000 1.050 157 K CA 0.788 56.998 56.287 -0.127 0.000 0.935 157 K CB -0.059 32.256 32.500 -0.308 0.000 0.715 157 K HN -0.045 nan 8.250 nan 0.000 0.439 158 F N 1.398 121.120 119.950 -0.381 0.000 2.102 158 F HA -0.153 4.377 4.527 0.004 0.000 0.298 158 F C 2.204 177.847 175.800 -0.262 0.000 1.105 158 F CA 0.461 58.053 58.000 -0.681 0.000 1.239 158 F CB -1.304 37.051 39.000 -1.075 0.000 0.991 158 F HN 0.062 nan 8.300 nan 0.000 0.474 159 L N -0.125 121.158 121.223 0.101 0.000 1.990 159 L HA -0.247 4.096 4.340 0.005 0.000 0.213 159 L C 2.306 179.301 176.870 0.208 0.000 1.072 159 L CA 1.943 56.863 54.840 0.134 0.000 0.755 159 L CB -1.363 40.782 42.059 0.144 0.000 0.889 159 L HN 0.345 nan 8.230 nan 0.000 0.432 160 W N -0.359 120.975 121.300 0.057 0.000 2.318 160 W HA -0.286 4.376 4.660 0.004 0.000 0.313 160 W C 2.250 178.940 176.519 0.285 0.000 1.221 160 W CA 1.737 59.156 57.345 0.124 0.000 1.266 160 W CB -0.830 28.679 29.460 0.081 0.000 1.150 160 W HN 0.196 nan 8.180 nan 0.000 0.496 161 F N 0.515 120.355 119.950 -0.183 0.000 2.134 161 F HA -0.171 4.358 4.527 0.005 0.000 0.299 161 F C 2.387 178.104 175.800 -0.139 0.000 1.097 161 F CA 1.401 59.211 58.000 -0.317 0.000 1.264 161 F CB -1.317 37.706 39.000 0.040 0.000 1.001 161 F HN -0.106 nan 8.300 nan 0.000 0.479 162 I N -0.234 120.440 120.570 0.172 0.000 2.113 162 I HA -0.291 3.882 4.170 0.005 0.000 0.238 162 I C 2.294 178.426 176.117 0.026 0.000 1.070 162 I CA 1.469 62.803 61.300 0.057 0.000 1.332 162 I CB -0.607 37.380 38.000 -0.021 0.000 1.044 162 I HN 0.103 nan 8.210 nan 0.000 0.402 163 E N 0.623 120.861 120.200 0.063 0.000 2.097 163 E HA -0.209 4.144 4.350 0.005 0.000 0.196 163 E C 2.182 178.807 176.600 0.043 0.000 1.000 163 E CA 1.649 58.093 56.400 0.073 0.000 0.804 163 E CB -0.139 29.640 29.700 0.131 0.000 0.740 163 E HN 0.368 nan 8.360 nan 0.000 0.454 164 S N 0.783 116.480 115.700 -0.005 0.000 2.507 164 S HA -0.035 4.437 4.470 0.005 0.000 0.235 164 S C 1.301 175.850 174.600 -0.085 0.000 0.988 164 S CA 0.403 58.569 58.200 -0.057 0.000 0.944 164 S CB -0.043 63.023 63.200 -0.224 0.000 0.762 164 S HN 0.254 nan 8.310 nan 0.000 0.526 165 N N 0.704 119.355 118.700 -0.082 0.000 2.325 165 N HA 0.221 4.964 4.740 0.005 0.000 0.182 165 N C 0.066 175.558 175.510 -0.030 0.000 1.088 165 N CA 0.130 53.132 53.050 -0.080 0.000 0.879 165 N CB 0.319 38.744 38.487 -0.104 0.000 0.983 165 N HN 0.389 nan 8.380 nan 0.000 0.471 166 I N 2.090 122.657 120.570 -0.005 0.000 2.471 166 I HA -0.004 4.169 4.170 0.005 0.000 0.286 166 I C 0.949 177.074 176.117 0.013 0.000 1.079 166 I CA 0.015 61.324 61.300 0.014 0.000 1.398 166 I CB 0.664 38.682 38.000 0.029 0.000 1.403 166 I HN -0.075 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.353 4.350 0.005 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 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