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 1f30_1_L 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 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N -0.519 118.185 118.700 0.007 0.000 3.682 13 N HA 0.848 5.588 4.740 -0.000 0.000 0.323 13 N C -1.788 173.730 175.510 0.014 0.000 1.402 13 N CA -0.611 52.445 53.050 0.010 0.000 0.619 13 N CB 0.598 39.090 38.487 0.008 0.000 3.366 13 N HN 0.981 nan 8.380 nan 0.000 0.520 14 L N 0.716 121.948 121.223 0.015 0.000 1.266 14 L HA -0.030 4.309 4.340 -0.000 0.000 0.670 14 L C -1.731 175.161 176.870 0.037 0.000 1.259 14 L CA -0.299 54.553 54.840 0.021 0.000 1.389 14 L CB -0.674 41.401 42.059 0.026 0.000 2.260 14 L HN 0.241 nan 8.230 nan 0.000 1.024 15 L N 1.226 122.467 121.223 0.030 0.000 2.436 15 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 15 L C 0.203 177.116 176.870 0.072 0.000 1.168 15 L CA 0.485 55.357 54.840 0.053 0.000 0.815 15 L CB 0.142 42.220 42.059 0.032 0.000 1.109 15 L HN 0.238 nan 8.230 nan 0.000 0.462 16 Y N 1.057 121.355 120.300 -0.003 0.000 2.411 16 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 16 Y C 0.263 176.161 175.900 -0.004 0.000 1.186 16 Y CA 0.460 58.557 58.100 -0.003 0.000 1.381 16 Y CB 0.889 39.347 38.460 -0.003 0.000 1.273 16 Y HN 0.631 nan 8.280 nan 0.000 0.546 17 T N 5.877 119.832 114.554 -0.999 0.000 3.012 17 T HA 0.276 4.626 4.350 -0.000 0.000 0.330 17 T C 0.073 174.291 174.700 -0.803 0.000 1.321 17 T CA -0.838 60.798 62.100 -0.773 0.000 1.067 17 T CB 1.043 69.720 68.868 -0.318 0.000 1.235 17 T HN 0.836 nan 8.240 nan 0.000 0.479 18 R N 2.034 122.212 120.500 -0.537 0.000 2.357 18 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 18 R C 0.860 177.062 176.300 -0.164 0.000 1.047 18 R CA -0.023 55.919 56.100 -0.263 0.000 1.034 18 R CB -0.128 30.105 30.300 -0.111 0.000 0.875 18 R HN 0.396 nan 8.270 nan 0.000 0.473 19 N N 2.000 120.589 118.700 -0.185 0.000 2.429 19 N HA -0.107 4.633 4.740 -0.000 0.000 0.271 19 N C 0.364 175.824 175.510 -0.084 0.000 1.272 19 N CA 0.412 53.394 53.050 -0.113 0.000 0.921 19 N CB 0.761 39.183 38.487 -0.109 0.000 1.128 19 N HN 0.036 nan 8.380 nan 0.000 0.481 20 D N 2.955 123.322 120.400 -0.054 0.000 2.230 20 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 20 D C 0.216 176.499 176.300 -0.029 0.000 1.006 20 D CA 1.078 55.058 54.000 -0.033 0.000 0.853 20 D CB -0.148 40.638 40.800 -0.024 0.000 0.959 20 D HN 0.382 nan 8.370 nan 0.000 0.449 21 V N 1.127 121.023 119.914 -0.030 0.000 3.035 21 V HA -0.208 3.911 4.120 -0.000 0.000 0.279 21 V C 0.846 176.928 176.094 -0.020 0.000 1.460 21 V CA 0.770 63.055 62.300 -0.025 0.000 1.463 21 V CB -0.689 31.116 31.823 -0.030 0.000 0.834 21 V HN 0.439 nan 8.190 nan 0.000 0.478 22 S N 2.566 118.259 115.700 -0.013 0.000 2.560 22 S HA 0.065 4.535 4.470 -0.000 0.000 0.284 22 S C 0.650 175.246 174.600 -0.007 0.000 1.327 22 S CA -0.115 58.081 58.200 -0.007 0.000 1.055 22 S CB 0.725 63.922 63.200 -0.005 0.000 0.868 22 S HN 0.737 nan 8.310 nan 0.000 0.506 23 D N 1.687 122.087 120.400 -0.001 0.000 2.309 23 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 23 D C 1.905 178.204 176.300 -0.001 0.000 0.968 23 D CA 1.327 55.328 54.000 0.001 0.000 0.882 23 D CB -0.188 40.618 40.800 0.009 0.000 0.918 23 D HN 0.566 nan 8.370 nan 0.000 0.503 24 S N 0.302 116.001 115.700 -0.002 0.000 2.335 24 S HA -0.183 4.287 4.470 -0.000 0.000 0.216 24 S C 1.741 176.338 174.600 -0.006 0.000 1.032 24 S CA 1.125 59.323 58.200 -0.003 0.000 1.000 24 S CB -0.101 63.097 63.200 -0.003 0.000 0.928 24 S HN 0.227 nan 8.310 nan 0.000 0.434 25 E N 0.638 120.833 120.200 -0.008 0.000 2.208 25 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 25 E C 2.258 178.850 176.600 -0.014 0.000 0.988 25 E CA 0.656 57.049 56.400 -0.011 0.000 0.828 25 E CB -0.036 29.656 29.700 -0.013 0.000 0.763 25 E HN 0.495 nan 8.360 nan 0.000 0.478 26 K N 1.371 121.763 120.400 -0.014 0.000 1.978 26 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 26 K C 2.099 178.691 176.600 -0.014 0.000 1.049 26 K CA 1.412 57.689 56.287 -0.017 0.000 0.939 26 K CB -0.100 32.390 32.500 -0.017 0.000 0.721 26 K HN -0.022 nan 8.250 nan 0.000 0.441 27 K N 0.428 120.823 120.400 -0.009 0.000 2.103 27 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 27 K C 2.238 178.834 176.600 -0.008 0.000 1.048 27 K CA 1.317 57.600 56.287 -0.006 0.000 0.930 27 K CB -0.194 32.305 32.500 -0.003 0.000 0.716 27 K HN 0.173 nan 8.250 nan 0.000 0.444 28 A N 1.123 123.937 122.820 -0.009 0.000 1.858 28 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 28 A C 2.306 179.882 177.584 -0.012 0.000 1.190 28 A CA 2.089 54.121 52.037 -0.009 0.000 0.617 28 A CB -1.032 17.962 19.000 -0.009 0.000 0.827 28 A HN 0.248 nan 8.150 nan 0.000 0.443 29 T N -0.147 114.398 114.554 -0.016 0.000 2.708 29 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 29 T C 1.878 176.565 174.700 -0.021 0.000 1.037 29 T CA 1.589 63.677 62.100 -0.020 0.000 1.146 29 T CB -0.570 68.284 68.868 -0.024 0.000 0.865 29 T HN 0.132 nan 8.240 nan 0.000 0.435 30 V N 1.678 121.580 119.914 -0.019 0.000 2.439 30 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 30 V C 2.700 178.785 176.094 -0.015 0.000 1.074 30 V CA 1.686 63.975 62.300 -0.019 0.000 1.076 30 V CB -0.521 31.294 31.823 -0.015 0.000 0.664 30 V HN 0.413 nan 8.190 nan 0.000 0.461 31 E N -0.263 119.930 120.200 -0.012 0.000 2.051 31 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 31 E C 2.093 178.688 176.600 -0.008 0.000 0.979 31 E CA 0.917 57.312 56.400 -0.008 0.000 0.803 31 E CB -0.270 29.427 29.700 -0.005 0.000 0.761 31 E HN 0.457 nan 8.360 nan 0.000 0.451 32 L N 1.104 122.320 121.223 -0.012 0.000 1.989 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 32 L C 2.363 179.224 176.870 -0.016 0.000 1.071 32 L CA 1.599 56.432 54.840 -0.012 0.000 0.749 32 L CB -0.845 41.205 42.059 -0.016 0.000 0.890 32 L HN 0.118 nan 8.230 nan 0.000 0.431 33 L N -0.496 120.710 121.223 -0.028 0.000 1.994 33 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 33 L C 2.411 179.260 176.870 -0.035 0.000 1.071 33 L CA 1.564 56.377 54.840 -0.045 0.000 0.745 33 L CB -0.906 41.121 42.059 -0.053 0.000 0.892 33 L HN 0.383 nan 8.230 nan 0.000 0.431 34 N N -0.064 118.623 118.700 -0.022 0.000 2.258 34 N HA -0.226 4.514 4.740 -0.000 0.000 0.187 34 N C 1.917 177.430 175.510 0.005 0.000 1.012 34 N CA 1.099 54.143 53.050 -0.010 0.000 0.870 34 N CB -0.176 38.308 38.487 -0.006 0.000 0.977 34 N HN 0.307 nan 8.380 nan 0.000 0.434 35 R N 0.646 121.151 120.500 0.009 0.000 2.073 35 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 35 R C 1.744 178.075 176.300 0.052 0.000 1.120 35 R CA 0.943 57.057 56.100 0.024 0.000 0.967 35 R CB 0.157 30.468 30.300 0.018 0.000 0.862 35 R HN 0.214 nan 8.270 nan 0.000 0.436 36 Q N 0.107 119.939 119.800 0.053 0.000 2.079 36 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 36 Q C 2.275 178.368 176.000 0.155 0.000 0.974 36 Q CA 1.239 57.121 55.803 0.131 0.000 0.840 36 Q CB -0.372 28.374 28.738 0.013 0.000 0.898 36 Q HN 0.205 nan 8.270 nan 0.000 0.430 37 V N 1.680 121.604 119.914 0.016 0.000 2.252 37 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 37 V C 2.404 178.550 176.094 0.087 0.000 1.056 37 V CA 1.748 64.055 62.300 0.013 0.000 1.022 37 V CB -0.657 31.156 31.823 -0.018 0.000 0.641 37 V HN 0.276 nan 8.190 nan 0.000 0.445 38 I N -0.513 120.098 120.570 0.068 0.000 2.127 38 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 38 I C 2.677 178.840 176.117 0.077 0.000 1.075 38 I CA 2.161 63.497 61.300 0.061 0.000 1.334 38 I CB -0.480 37.544 38.000 0.041 0.000 1.040 38 I HN 0.404 nan 8.210 nan 0.000 0.405 39 Q N 0.705 120.563 119.800 0.097 0.000 2.030 39 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 39 Q C 2.296 178.317 176.000 0.035 0.000 0.986 39 Q CA 2.085 57.922 55.803 0.057 0.000 0.843 39 Q CB -0.129 28.647 28.738 0.063 0.000 0.904 39 Q HN 0.330 nan 8.270 nan 0.000 0.420 40 F N 0.589 120.501 119.950 -0.062 0.000 2.102 40 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 40 F C 2.168 177.937 175.800 -0.051 0.000 1.105 40 F CA 1.190 59.149 58.000 -0.069 0.000 1.239 40 F CB -0.342 38.635 39.000 -0.039 0.000 0.991 40 F HN 0.114 nan 8.300 nan 0.000 0.474 41 I N -0.141 120.532 120.570 0.171 0.000 2.194 41 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 41 I C 2.125 178.265 176.117 0.038 0.000 1.093 41 I CA 1.942 63.295 61.300 0.089 0.000 1.355 41 I CB -0.476 37.566 38.000 0.069 0.000 1.046 41 I HN 0.121 nan 8.210 nan 0.000 0.413 42 D N 0.615 121.027 120.400 0.020 0.000 2.144 42 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 42 D C 1.954 178.225 176.300 -0.047 0.000 0.978 42 D CA 0.736 54.734 54.000 -0.004 0.000 0.833 42 D CB 0.062 40.863 40.800 0.001 0.000 0.961 42 D HN 0.110 nan 8.370 nan 0.000 0.470 43 L N 0.236 121.394 121.223 -0.107 0.000 2.141 43 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 43 L C 2.208 178.996 176.870 -0.135 0.000 1.094 43 L CA 1.784 56.500 54.840 -0.206 0.000 0.763 43 L CB -0.793 40.997 42.059 -0.449 0.000 0.908 43 L HN 0.131 nan 8.230 nan 0.000 0.437 44 S N -1.253 114.408 115.700 -0.066 0.000 2.371 44 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 44 S C 2.034 176.591 174.600 -0.072 0.000 1.029 44 S CA 1.255 59.438 58.200 -0.028 0.000 0.978 44 S CB -0.909 62.304 63.200 0.022 0.000 0.833 44 S HN 0.461 nan 8.310 nan 0.000 0.466 45 L N 0.819 122.008 121.223 -0.056 0.000 2.056 45 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 45 L C 2.639 179.421 176.870 -0.146 0.000 1.078 45 L CA 1.212 56.012 54.840 -0.066 0.000 0.749 45 L CB -0.594 41.466 42.059 0.001 0.000 0.901 45 L HN 0.303 nan 8.230 nan 0.000 0.433 46 I N -0.539 119.946 120.570 -0.141 0.000 2.286 46 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 46 I C 2.473 178.382 176.117 -0.347 0.000 1.115 46 I CA 1.477 62.623 61.300 -0.257 0.000 1.392 46 I CB -0.492 37.426 38.000 -0.136 0.000 1.065 46 I HN 0.290 nan 8.210 nan 0.000 0.418 47 T N 0.487 114.932 114.554 -0.181 0.000 2.708 47 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 47 T C 1.967 176.466 174.700 -0.335 0.000 1.037 47 T CA 1.062 63.082 62.100 -0.134 0.000 1.146 47 T CB -0.108 68.770 68.868 0.017 0.000 0.865 47 T HN 0.139 nan 8.240 nan 0.000 0.435 48 K N 1.013 121.121 120.400 -0.487 0.000 2.211 48 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 48 K C 2.477 178.373 176.600 -1.173 0.000 1.050 48 K CA 0.742 56.466 56.287 -0.938 0.000 0.945 48 K CB -0.287 31.582 32.500 -1.050 0.000 0.732 48 K HN 0.314 nan 8.250 nan 0.000 0.451 49 Q N 0.193 119.597 119.800 -0.660 0.000 2.050 49 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 49 Q C 2.023 177.868 176.000 -0.259 0.000 0.980 49 Q CA 1.668 57.293 55.803 -0.297 0.000 0.840 49 Q CB -0.171 28.401 28.738 -0.276 0.000 0.898 49 Q HN 0.272 nan 8.270 nan 0.000 0.424 50 A N -0.233 122.335 122.820 -0.421 0.000 1.898 50 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 50 A C 1.899 179.291 177.584 -0.321 0.000 1.181 50 A CA 1.883 53.650 52.037 -0.450 0.000 0.620 50 A CB -0.924 17.928 19.000 -0.247 0.000 0.819 50 A HN 0.536 nan 8.150 nan 0.000 0.442 51 H N -1.177 117.660 119.070 -0.388 0.000 2.289 51 H HA -0.239 4.317 4.556 -0.000 0.000 0.294 51 H C 1.859 177.210 175.328 0.038 0.000 1.095 51 H CA 2.786 58.646 56.048 -0.313 0.000 1.256 51 H CB -0.258 29.139 29.762 -0.608 0.000 1.359 51 H HN 0.644 nan 8.280 nan 0.000 0.487 52 W N 0.359 121.686 121.300 0.045 0.000 2.409 52 W HA 0.006 4.666 4.660 -0.000 0.000 0.299 52 W C 1.478 178.035 176.519 0.063 0.000 1.203 52 W CA 0.642 58.013 57.345 0.044 0.000 1.298 52 W CB -0.678 28.835 29.460 0.088 0.000 1.127 52 W HN 0.351 nan 8.180 nan 0.000 0.528 53 N N 0.405 119.274 118.700 0.282 0.000 2.280 53 N HA 0.039 4.779 4.740 -0.000 0.000 0.192 53 N C 0.734 176.419 175.510 0.291 0.000 1.109 53 N CA 0.253 53.473 53.050 0.282 0.000 0.855 53 N CB 0.034 38.722 38.487 0.335 0.000 0.974 53 N HN 0.231 nan 8.380 nan 0.000 0.482 54 M N -0.041 119.642 119.600 0.137 0.000 2.247 54 M HA 0.443 4.922 4.480 -0.000 0.000 0.326 54 M C -0.323 176.139 176.300 0.271 0.000 1.134 54 M CA -0.058 55.408 55.300 0.276 0.000 1.136 54 M CB 1.201 33.920 32.600 0.198 0.000 1.454 54 M HN -0.223 nan 8.290 nan 0.000 0.467 55 R N 0.338 120.979 120.500 0.235 0.000 2.716 55 R HA 0.823 5.163 4.340 -0.000 0.000 0.271 55 R C -0.603 175.755 176.300 0.096 0.000 1.028 55 R CA -0.389 55.718 56.100 0.011 0.000 0.883 55 R CB 2.050 32.306 30.300 -0.073 0.000 1.250 55 R HN 1.170 nan 8.270 nan 0.000 0.465 56 G N 0.314 109.134 108.800 0.034 0.000 2.396 56 G HA2 0.192 4.151 3.960 -0.000 0.000 0.254 56 G HA3 0.192 4.151 3.960 -0.000 0.000 0.254 56 G C -1.114 173.845 174.900 0.099 0.000 1.248 56 G CA -0.542 44.596 45.100 0.064 0.000 1.033 56 G HN 0.789 nan 8.290 nan 0.000 0.502 57 A N -0.244 122.622 122.820 0.076 0.000 2.540 57 A HA 0.527 4.847 4.320 -0.000 0.000 0.239 57 A C 1.321 178.954 177.584 0.082 0.000 1.061 57 A CA 1.625 53.701 52.037 0.066 0.000 0.758 57 A CB -0.502 18.523 19.000 0.043 0.000 0.991 57 A HN 2.296 nan 8.150 nan 0.000 0.502 58 N N 0.618 119.358 118.700 0.067 0.000 2.747 58 N HA -0.235 4.504 4.740 -0.000 0.000 0.249 58 N C 0.446 175.987 175.510 0.051 0.000 1.107 58 N CA 0.787 53.858 53.050 0.035 0.000 0.707 58 N CB -1.086 37.401 38.487 -0.000 0.000 1.054 58 N HN 0.793 nan 8.380 nan 0.000 0.555 59 F N 0.945 120.885 119.950 -0.017 0.000 2.010 59 F HA -0.201 4.326 4.527 -0.000 0.000 0.296 59 F C 2.220 178.015 175.800 -0.009 0.000 1.146 59 F CA 1.944 59.935 58.000 -0.015 0.000 1.181 59 F CB -0.515 38.464 39.000 -0.036 0.000 0.965 59 F HN 0.190 nan 8.300 nan 0.000 0.480 60 I N 1.332 121.665 120.570 -0.396 0.000 2.143 60 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 60 I C 2.450 178.374 176.117 -0.322 0.000 1.068 60 I CA 1.873 62.894 61.300 -0.465 0.000 1.326 60 I CB -1.246 36.696 38.000 -0.098 0.000 1.028 60 I HN 0.352 nan 8.210 nan 0.000 0.412 61 A N -0.796 121.896 122.820 -0.212 0.000 1.902 61 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 61 A C 2.373 179.807 177.584 -0.251 0.000 1.181 61 A CA 2.241 54.156 52.037 -0.203 0.000 0.623 61 A CB -1.183 17.718 19.000 -0.164 0.000 0.818 61 A HN 0.340 nan 8.150 nan 0.000 0.443 62 V N -0.613 119.157 119.914 -0.239 0.000 2.453 62 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 62 V C 2.420 178.358 176.094 -0.260 0.000 1.048 62 V CA 2.278 64.441 62.300 -0.229 0.000 1.049 62 V CB -1.030 30.716 31.823 -0.128 0.000 0.672 62 V HN 0.863 nan 8.190 nan 0.000 0.457 63 H N 1.175 119.967 119.070 -0.464 0.000 2.289 63 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 63 H C 2.226 177.424 175.328 -0.216 0.000 1.091 63 H CA 2.510 58.274 56.048 -0.474 0.000 1.274 63 H CB -0.017 29.124 29.762 -1.035 0.000 1.364 63 H HN 0.542 nan 8.280 nan 0.000 0.490 64 E N -0.154 119.863 120.200 -0.305 0.000 2.107 64 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 64 E C 2.404 178.776 176.600 -0.380 0.000 0.982 64 E CA 0.903 57.126 56.400 -0.294 0.000 0.809 64 E CB -0.150 29.438 29.700 -0.186 0.000 0.756 64 E HN 0.553 nan 8.360 nan 0.000 0.459 65 M N 1.054 120.396 119.600 -0.431 0.000 2.144 65 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 65 M C 1.990 177.736 176.300 -0.923 0.000 1.067 65 M CA 1.483 56.398 55.300 -0.640 0.000 1.095 65 M CB -0.024 32.208 32.600 -0.614 0.000 1.365 65 M HN 0.120 nan 8.290 nan 0.000 0.406 66 L N -0.196 120.636 121.223 -0.653 0.000 2.083 66 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 66 L C 1.954 178.535 176.870 -0.482 0.000 1.083 66 L CA 1.132 55.653 54.840 -0.531 0.000 0.752 66 L CB -1.039 40.857 42.059 -0.271 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 D N 0.207 120.299 120.400 -0.514 0.000 2.178 67 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 67 D C 2.089 178.200 176.300 -0.315 0.000 0.980 67 D CA 1.383 55.113 54.000 -0.450 0.000 0.842 67 D CB -0.180 40.366 40.800 -0.424 0.000 0.948 67 D HN 0.357 nan 8.370 nan 0.000 0.472 68 G N 0.106 108.667 108.800 -0.398 0.000 2.404 68 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 68 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 68 G C 1.347 176.131 174.900 -0.194 0.000 1.174 68 G CA 0.243 45.156 45.100 -0.312 0.000 0.780 68 G HN 0.144 nan 8.290 nan 0.000 0.537 69 F N 0.966 120.701 119.950 -0.359 0.000 2.102 69 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 69 F C 2.638 178.454 175.800 0.026 0.000 1.105 69 F CA 0.989 58.773 58.000 -0.359 0.000 1.239 69 F CB -1.000 37.816 39.000 -0.307 0.000 0.991 69 F HN 0.071 nan 8.300 nan 0.000 0.474 70 R N 0.153 120.734 120.500 0.135 0.000 2.096 70 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 70 R C 2.066 178.421 176.300 0.092 0.000 1.139 70 R CA 2.265 58.412 56.100 0.078 0.000 0.952 70 R CB -0.636 29.617 30.300 -0.078 0.000 0.854 70 R HN 0.250 nan 8.270 nan 0.000 0.436 71 T N 0.624 115.206 114.554 0.047 0.000 2.684 71 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 71 T C 1.832 176.597 174.700 0.107 0.000 1.036 71 T CA 1.584 63.713 62.100 0.048 0.000 1.148 71 T CB -0.363 68.511 68.868 0.009 0.000 0.863 71 T HN 0.498 nan 8.240 nan 0.000 0.436 72 A N 1.081 124.028 122.820 0.212 0.000 1.902 72 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 72 A C 2.227 179.998 177.584 0.312 0.000 1.181 72 A CA 1.128 53.327 52.037 0.270 0.000 0.623 72 A CB -0.857 18.500 19.000 0.595 0.000 0.818 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 L N 0.053 121.523 121.223 0.413 0.000 1.990 73 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 73 L C 2.403 179.453 176.870 0.300 0.000 1.072 73 L CA 1.884 56.978 54.840 0.423 0.000 0.755 73 L CB -0.623 41.623 42.059 0.312 0.000 0.889 73 L HN 0.453 nan 8.230 nan 0.000 0.432 74 I N -0.905 119.767 120.570 0.170 0.000 2.493 74 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 74 I C 1.900 178.040 176.117 0.038 0.000 1.160 74 I CA 0.893 62.248 61.300 0.093 0.000 1.445 74 I CB -0.454 37.579 38.000 0.055 0.000 1.086 74 I HN 0.309 nan 8.210 nan 0.000 0.433 75 D N -0.025 120.375 120.400 0.000 0.000 2.117 75 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 75 D C 2.124 178.351 176.300 -0.123 0.000 0.982 75 D CA 1.271 55.216 54.000 -0.091 0.000 0.828 75 D CB -0.337 40.360 40.800 -0.171 0.000 0.967 75 D HN 0.390 nan 8.370 nan 0.000 0.464 76 H N 0.825 119.884 119.070 -0.018 0.000 2.321 76 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 76 H C 2.403 177.584 175.328 -0.246 0.000 1.087 76 H CA 0.425 56.395 56.048 -0.130 0.000 1.319 76 H CB -0.535 29.149 29.762 -0.131 0.000 1.379 76 H HN 0.140 nan 8.280 nan 0.000 0.501 77 L N 0.685 121.857 121.223 -0.085 0.000 1.990 77 L HA -0.220 4.119 4.340 -0.000 0.000 0.213 77 L C 2.380 179.194 176.870 -0.093 0.000 1.072 77 L CA 2.036 56.792 54.840 -0.139 0.000 0.755 77 L CB -0.339 41.729 42.059 0.015 0.000 0.889 77 L HN 0.228 nan 8.230 nan 0.000 0.432 78 D N -1.250 119.121 120.400 -0.049 0.000 2.144 78 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 78 D C 1.807 178.075 176.300 -0.053 0.000 0.984 78 D CA 1.902 55.877 54.000 -0.042 0.000 0.834 78 D CB 0.227 41.010 40.800 -0.029 0.000 0.955 78 D HN 0.439 nan 8.370 nan 0.000 0.465 79 T N 0.483 115.000 114.554 -0.062 0.000 2.821 79 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 79 T C 2.133 176.792 174.700 -0.069 0.000 1.046 79 T CA 1.017 63.084 62.100 -0.056 0.000 1.139 79 T CB -0.041 68.802 68.868 -0.040 0.000 0.871 79 T HN 0.218 nan 8.240 nan 0.000 0.454 80 M N 0.840 120.376 119.600 -0.106 0.000 2.123 80 M HA 0.059 4.539 4.480 -0.000 0.000 0.263 80 M C 2.922 179.169 176.300 -0.087 0.000 1.069 80 M CA 1.366 56.593 55.300 -0.121 0.000 1.133 80 M CB -0.500 31.976 32.600 -0.208 0.000 1.356 80 M HN 0.286 nan 8.290 nan 0.000 0.415 81 A N 0.677 123.449 122.820 -0.080 0.000 1.892 81 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 81 A C 1.911 179.470 177.584 -0.041 0.000 1.188 81 A CA 1.971 53.977 52.037 -0.052 0.000 0.631 81 A CB -0.816 18.160 19.000 -0.039 0.000 0.822 81 A HN 0.557 nan 8.150 nan 0.000 0.447 82 E N -1.308 118.867 120.200 -0.041 0.000 2.274 82 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 82 E C 2.178 178.756 176.600 -0.037 0.000 0.996 82 E CA 0.805 57.185 56.400 -0.034 0.000 0.840 82 E CB -0.048 29.633 29.700 -0.032 0.000 0.772 82 E HN 0.441 nan 8.360 nan 0.000 0.491 83 R N 1.314 121.788 120.500 -0.043 0.000 2.090 83 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 83 R C 1.884 178.161 176.300 -0.040 0.000 1.110 83 R CA 1.523 57.597 56.100 -0.042 0.000 0.973 83 R CB -0.637 29.634 30.300 -0.048 0.000 0.869 83 R HN 0.122 nan 8.270 nan 0.000 0.440 84 A N -0.113 122.684 122.820 -0.039 0.000 1.858 84 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 84 A C 2.289 179.855 177.584 -0.030 0.000 1.190 84 A CA 1.776 53.793 52.037 -0.033 0.000 0.617 84 A CB -0.867 18.114 19.000 -0.031 0.000 0.827 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 V N 0.079 119.976 119.914 -0.028 0.000 2.469 85 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 85 V C 2.607 178.682 176.094 -0.032 0.000 1.064 85 V CA 2.329 64.614 62.300 -0.025 0.000 1.066 85 V CB -1.035 30.775 31.823 -0.022 0.000 0.667 85 V HN 0.638 nan 8.190 nan 0.000 0.461 86 Q N -0.505 119.273 119.800 -0.036 0.000 2.124 86 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 86 Q C 1.918 177.887 176.000 -0.052 0.000 0.977 86 Q CA 1.275 57.051 55.803 -0.044 0.000 0.850 86 Q CB -0.132 28.582 28.738 -0.041 0.000 0.901 86 Q HN 0.553 nan 8.270 nan 0.000 0.429 87 L N -0.934 120.262 121.223 -0.045 0.000 2.627 87 L HA 0.168 4.507 4.340 -0.000 0.000 0.232 87 L C 1.014 177.858 176.870 -0.042 0.000 1.150 87 L CA 0.394 55.207 54.840 -0.045 0.000 0.917 87 L CB 0.009 42.047 42.059 -0.036 0.000 1.104 87 L HN 0.453 nan 8.230 nan 0.000 0.445 88 G N -0.561 108.215 108.800 -0.040 0.000 2.195 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 88 G C 0.634 175.526 174.900 -0.014 0.000 0.984 88 G CA -0.165 44.918 45.100 -0.028 0.000 0.633 88 G HN 0.503 nan 8.290 nan 0.000 0.525 89 G N -1.084 107.706 108.800 -0.016 0.000 2.516 89 G HA2 0.571 4.531 3.960 -0.000 0.000 0.276 89 G HA3 0.571 4.531 3.960 -0.000 0.000 0.276 89 G C -0.380 174.515 174.900 -0.008 0.000 1.390 89 G CA 0.284 45.378 45.100 -0.010 0.000 1.050 89 G HN 1.064 nan 8.290 nan 0.000 0.519 90 V N 0.371 120.282 119.914 -0.006 0.000 2.482 90 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 90 V C 0.478 176.569 176.094 -0.005 0.000 1.026 90 V CA -0.765 61.532 62.300 -0.004 0.000 0.856 90 V CB 1.046 32.869 31.823 0.001 0.000 1.001 90 V HN 1.078 nan 8.190 nan 0.000 0.424 91 A N 6.602 129.417 122.820 -0.008 0.000 2.492 91 A HA 0.601 4.920 4.320 -0.000 0.000 0.254 91 A C -0.344 177.239 177.584 -0.002 0.000 1.091 91 A CA 0.197 52.229 52.037 -0.009 0.000 0.768 91 A CB -0.067 18.926 19.000 -0.012 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.161 124.384 121.223 0.000 0.000 2.294 92 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 92 L C 0.958 177.835 176.870 0.011 0.000 1.015 92 L CA -0.081 54.763 54.840 0.006 0.000 0.831 92 L CB 1.782 43.845 42.059 0.008 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.617 109.426 108.800 0.014 0.000 4.530 93 G HA2 0.080 4.039 3.960 -0.000 0.000 0.284 93 G HA3 0.080 4.039 3.960 -0.000 0.000 0.284 93 G C 0.306 175.220 174.900 0.023 0.000 1.008 93 G CA -0.016 45.095 45.100 0.020 0.000 0.770 93 G HN 0.510 nan 8.290 nan 0.000 0.424 94 T N -2.910 111.656 114.554 0.021 0.000 2.860 94 T HA 0.286 4.636 4.350 -0.000 0.000 0.299 94 T C 1.525 176.241 174.700 0.026 0.000 1.045 94 T CA 0.677 62.791 62.100 0.022 0.000 1.071 94 T CB 1.766 70.645 68.868 0.019 0.000 0.985 94 T HN -0.061 nan 8.240 nan 0.000 0.537 95 T N 0.782 115.353 114.554 0.029 0.000 2.849 95 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 95 T C 1.895 176.612 174.700 0.029 0.000 1.066 95 T CA 1.650 63.769 62.100 0.032 0.000 1.130 95 T CB -0.453 68.436 68.868 0.035 0.000 0.864 95 T HN 0.655 nan 8.240 nan 0.000 0.481 96 Q N 0.697 120.513 119.800 0.025 0.000 1.967 96 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 96 Q C 2.547 178.560 176.000 0.022 0.000 0.985 96 Q CA 1.303 57.119 55.803 0.023 0.000 0.839 96 Q CB -1.358 27.391 28.738 0.019 0.000 0.906 96 Q HN 0.483 nan 8.270 nan 0.000 0.423 97 V N 1.913 121.839 119.914 0.021 0.000 2.380 97 V HA -0.243 3.876 4.120 -0.000 0.000 0.251 97 V C 2.450 178.557 176.094 0.022 0.000 1.063 97 V CA 1.369 63.681 62.300 0.019 0.000 1.055 97 V CB -0.609 31.224 31.823 0.018 0.000 0.657 97 V HN 0.243 nan 8.190 nan 0.000 0.455 98 I N 0.400 120.985 120.570 0.026 0.000 2.133 98 I HA -0.174 3.996 4.170 -0.000 0.000 0.238 98 I C 2.386 178.520 176.117 0.028 0.000 1.074 98 I CA 1.501 62.818 61.300 0.028 0.000 1.342 98 I CB -1.643 36.376 38.000 0.032 0.000 1.053 98 I HN 0.374 nan 8.210 nan 0.000 0.404 99 N N 0.826 119.544 118.700 0.030 0.000 2.417 99 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 99 N C 1.927 177.453 175.510 0.026 0.000 1.027 99 N CA 1.427 54.496 53.050 0.030 0.000 0.891 99 N CB 0.126 38.632 38.487 0.031 0.000 0.956 99 N HN 0.374 nan 8.380 nan 0.000 0.442 100 S N 0.395 116.109 115.700 0.023 0.000 2.303 100 S HA 0.061 4.531 4.470 -0.000 0.000 0.207 100 S C 1.120 175.731 174.600 0.018 0.000 1.025 100 S CA 0.669 58.880 58.200 0.019 0.000 0.953 100 S CB 0.020 63.230 63.200 0.017 0.000 0.932 100 S HN 0.271 nan 8.310 nan 0.000 0.472 101 K N 1.709 122.120 120.400 0.018 0.000 2.596 101 K HA 0.131 4.451 4.320 -0.000 0.000 0.211 101 K C -0.082 176.528 176.600 0.017 0.000 1.046 101 K CA -0.047 56.250 56.287 0.016 0.000 1.202 101 K CB 0.166 32.675 32.500 0.015 0.000 0.925 101 K HN 0.308 nan 8.250 nan 0.000 0.486 102 T N 3.297 117.862 114.554 0.019 0.000 2.848 102 T HA 0.120 4.470 4.350 -0.000 0.000 0.283 102 T C -1.438 173.269 174.700 0.012 0.000 0.919 102 T CA -1.778 60.332 62.100 0.017 0.000 1.071 102 T CB 0.514 69.395 68.868 0.022 0.000 0.912 102 T HN 0.094 nan 8.240 nan 0.000 0.570 103 P HA 0.064 nan 4.420 nan 0.000 0.250 103 P C -0.201 177.100 177.300 0.001 0.000 1.239 103 P CA 0.207 63.308 63.100 0.002 0.000 0.756 103 P CB 0.004 31.701 31.700 -0.004 0.000 1.013 104 L N 0.267 121.493 121.223 0.006 0.000 2.282 104 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 104 L C 0.744 177.635 176.870 0.034 0.000 1.033 104 L CA -1.007 53.842 54.840 0.015 0.000 0.807 104 L CB 1.490 43.556 42.059 0.011 0.000 1.209 104 L HN -0.245 nan 8.230 nan 0.000 0.423 105 K N 2.147 122.568 120.400 0.035 0.000 2.436 105 K HA 0.053 4.373 4.320 -0.000 0.000 0.282 105 K C 0.446 177.081 176.600 0.060 0.000 1.044 105 K CA -0.051 56.257 56.287 0.035 0.000 1.028 105 K CB 0.743 33.254 32.500 0.017 0.000 0.919 105 K HN 0.553 nan 8.250 nan 0.000 0.474 106 S N 3.126 118.862 115.700 0.061 0.000 2.711 106 S HA -0.203 4.267 4.470 -0.000 0.000 0.320 106 S C -0.482 174.188 174.600 0.116 0.000 1.240 106 S CA -0.036 58.219 58.200 0.091 0.000 1.034 106 S CB 0.051 63.291 63.200 0.067 0.000 0.741 106 S HN 0.380 nan 8.310 nan 0.000 0.496 107 Y N 6.829 127.155 120.300 0.043 0.000 2.335 107 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 107 Y C -1.649 174.280 175.900 0.048 0.000 1.094 107 Y CA -2.023 56.109 58.100 0.054 0.000 1.253 107 Y CB 0.689 39.196 38.460 0.078 0.000 1.203 107 Y HN 0.534 nan 8.280 nan 0.000 0.508 108 P HA -0.044 nan 4.420 nan 0.000 0.262 108 P C -0.209 177.110 177.300 0.032 0.000 1.199 108 P CA 0.560 63.575 63.100 -0.140 0.000 0.763 108 P CB 0.637 32.164 31.700 -0.288 0.000 0.790 109 L N 2.461 123.729 121.223 0.076 0.000 2.688 109 L HA 0.093 4.433 4.340 -0.000 0.000 0.234 109 L C 1.172 178.066 176.870 0.040 0.000 1.192 109 L CA 0.305 55.218 54.840 0.122 0.000 0.984 109 L CB -0.588 41.544 42.059 0.121 0.000 1.232 109 L HN 0.411 nan 8.230 nan 0.000 0.465 110 D N 0.131 120.500 120.400 -0.052 0.000 2.486 110 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 110 D C 0.754 176.867 176.300 -0.310 0.000 1.146 110 D CA -0.206 53.723 54.000 -0.119 0.000 0.821 110 D CB 0.177 40.957 40.800 -0.035 0.000 1.201 110 D HN 0.351 nan 8.370 nan 0.000 0.525 111 I N -1.123 119.245 120.570 -0.336 0.000 2.779 111 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 111 I C 0.600 176.383 176.117 -0.556 0.000 1.134 111 I CA -0.143 60.912 61.300 -0.408 0.000 1.398 111 I CB 0.784 38.482 38.000 -0.504 0.000 1.404 111 I HN -0.184 nan 8.210 nan 0.000 0.587 112 H N 2.083 121.134 119.070 -0.031 0.000 2.602 112 H HA 0.154 4.710 4.556 -0.000 0.000 0.222 112 H C 0.212 175.652 175.328 0.186 0.000 0.886 112 H CA -0.170 55.968 56.048 0.151 0.000 1.008 112 H CB -0.020 29.800 29.762 0.097 0.000 1.380 112 H HN 0.710 nan 8.280 nan 0.000 0.417 113 N N 1.428 120.241 118.700 0.189 0.000 2.395 113 N HA -0.070 4.670 4.740 -0.000 0.000 0.246 113 N C 1.435 177.078 175.510 0.222 0.000 1.246 113 N CA 0.273 53.419 53.050 0.161 0.000 0.879 113 N CB 1.109 39.645 38.487 0.082 0.000 1.098 113 N HN -0.173 nan 8.380 nan 0.000 0.444 114 V N 2.082 122.125 119.914 0.216 0.000 2.255 114 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 114 V C 2.213 178.411 176.094 0.174 0.000 1.051 114 V CA 1.642 64.078 62.300 0.227 0.000 1.018 114 V CB -0.706 31.219 31.823 0.169 0.000 0.641 114 V HN 0.719 nan 8.190 nan 0.000 0.445 115 Q N -0.319 119.547 119.800 0.109 0.000 2.152 115 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 115 Q C 2.006 178.042 176.000 0.061 0.000 0.985 115 Q CA 1.753 57.600 55.803 0.074 0.000 0.863 115 Q CB -0.629 28.139 28.738 0.049 0.000 0.904 115 Q HN 0.658 nan 8.270 nan 0.000 0.422 116 D N -0.232 120.191 120.400 0.038 0.000 2.078 116 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 116 D C 1.918 178.200 176.300 -0.031 0.000 0.990 116 D CA 1.037 55.010 54.000 -0.045 0.000 0.827 116 D CB -0.360 40.357 40.800 -0.137 0.000 0.975 116 D HN 0.362 nan 8.370 nan 0.000 0.451 117 H N -0.044 119.083 119.070 0.096 0.000 2.352 117 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 117 H C 2.248 177.673 175.328 0.161 0.000 1.097 117 H CA 0.624 56.785 56.048 0.187 0.000 1.311 117 H CB -0.369 29.527 29.762 0.223 0.000 1.377 117 H HN 0.074 nan 8.280 nan 0.000 0.504 118 L N 1.395 122.754 121.223 0.227 0.000 1.990 118 L HA -0.217 4.122 4.340 -0.000 0.000 0.213 118 L C 2.389 179.324 176.870 0.108 0.000 1.072 118 L CA 1.768 56.690 54.840 0.135 0.000 0.755 118 L CB -0.551 41.562 42.059 0.090 0.000 0.889 118 L HN 0.153 nan 8.230 nan 0.000 0.432 119 K N -1.129 119.319 120.400 0.081 0.000 2.057 119 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 119 K C 1.965 178.603 176.600 0.062 0.000 1.049 119 K CA 1.165 57.485 56.287 0.054 0.000 0.931 119 K CB -0.158 32.355 32.500 0.022 0.000 0.714 119 K HN 0.252 nan 8.250 nan 0.000 0.440 120 E N 1.095 121.328 120.200 0.056 0.000 2.077 120 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 120 E C 2.152 178.882 176.600 0.216 0.000 0.989 120 E CA 1.053 57.477 56.400 0.039 0.000 0.800 120 E CB -0.241 29.353 29.700 -0.177 0.000 0.746 120 E HN 0.292 nan 8.360 nan 0.000 0.452 121 L N 0.516 121.926 121.223 0.310 0.000 1.994 121 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 121 L C 2.598 179.618 176.870 0.250 0.000 1.071 121 L CA 1.205 56.245 54.840 0.332 0.000 0.745 121 L CB -0.615 41.566 42.059 0.204 0.000 0.892 121 L HN 0.066 nan 8.230 nan 0.000 0.431 122 A N -0.014 122.884 122.820 0.129 0.000 1.927 122 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 122 A C 1.899 179.560 177.584 0.129 0.000 1.185 122 A CA 2.353 54.448 52.037 0.097 0.000 0.639 122 A CB -0.636 18.404 19.000 0.067 0.000 0.820 122 A HN 0.411 nan 8.150 nan 0.000 0.451 123 D N -0.655 119.815 120.400 0.117 0.000 2.077 123 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 123 D C 2.238 178.597 176.300 0.097 0.000 0.986 123 D CA 1.133 55.185 54.000 0.087 0.000 0.829 123 D CB -0.350 40.485 40.800 0.059 0.000 0.983 123 D HN 0.263 nan 8.370 nan 0.000 0.453 124 R N 0.071 120.654 120.500 0.138 0.000 2.091 124 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 124 R C 2.388 178.705 176.300 0.029 0.000 1.136 124 R CA 0.818 56.973 56.100 0.092 0.000 0.959 124 R CB -1.201 29.185 30.300 0.143 0.000 0.856 124 R HN 0.382 nan 8.270 nan 0.000 0.437 125 Y N 1.077 121.360 120.300 -0.027 0.000 2.200 125 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 125 Y C 2.595 178.443 175.900 -0.087 0.000 1.137 125 Y CA 1.281 59.332 58.100 -0.081 0.000 1.163 125 Y CB -0.623 37.794 38.460 -0.073 0.000 0.988 125 Y HN 0.118 nan 8.280 nan 0.000 0.518 126 A N 0.232 123.117 122.820 0.109 0.000 1.908 126 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 126 A C 2.270 179.848 177.584 -0.009 0.000 1.181 126 A CA 1.944 54.007 52.037 0.043 0.000 0.627 126 A CB -1.106 17.923 19.000 0.048 0.000 0.818 126 A HN 0.478 nan 8.150 nan 0.000 0.445 127 I N -0.423 120.136 120.570 -0.018 0.000 2.099 127 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 127 I C 2.392 178.460 176.117 -0.082 0.000 1.066 127 I CA 1.619 62.894 61.300 -0.040 0.000 1.324 127 I CB -0.514 37.465 38.000 -0.035 0.000 1.037 127 I HN 0.181 nan 8.210 nan 0.000 0.401 128 V N 1.079 120.903 119.914 -0.150 0.000 2.343 128 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 128 V C 2.696 178.667 176.094 -0.204 0.000 1.051 128 V CA 1.959 64.117 62.300 -0.237 0.000 1.036 128 V CB -1.220 30.322 31.823 -0.470 0.000 0.654 128 V HN 0.509 nan 8.190 nan 0.000 0.451 129 A N 0.724 123.438 122.820 -0.176 0.000 1.851 129 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 129 A C 2.076 179.612 177.584 -0.080 0.000 1.195 129 A CA 2.474 54.434 52.037 -0.128 0.000 0.622 129 A CB -1.020 17.934 19.000 -0.077 0.000 0.831 129 A HN 0.684 nan 8.150 nan 0.000 0.444 130 N N -0.498 118.168 118.700 -0.057 0.000 2.104 130 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 130 N C 1.606 177.094 175.510 -0.036 0.000 1.024 130 N CA 1.239 54.266 53.050 -0.039 0.000 0.853 130 N CB -0.206 38.265 38.487 -0.027 0.000 1.008 130 N HN 0.609 nan 8.380 nan 0.000 0.424 131 D N 1.000 121.376 120.400 -0.039 0.000 2.077 131 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 131 D C 1.945 178.237 176.300 -0.012 0.000 0.986 131 D CA 0.628 54.613 54.000 -0.024 0.000 0.829 131 D CB -0.465 40.321 40.800 -0.024 0.000 0.983 131 D HN -0.024 nan 8.370 nan 0.000 0.453 132 V N 0.635 120.546 119.914 -0.006 0.000 2.469 132 V HA -0.206 3.914 4.120 -0.000 0.000 0.251 132 V C 2.645 178.733 176.094 -0.009 0.000 1.064 132 V CA 2.336 64.652 62.300 0.026 0.000 1.066 132 V CB -0.483 31.399 31.823 0.097 0.000 0.667 132 V HN 0.195 nan 8.190 nan 0.000 0.461 133 R N -0.238 120.244 120.500 -0.030 0.000 2.096 133 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 133 R C 2.346 178.628 176.300 -0.030 0.000 1.127 133 R CA 1.779 57.856 56.100 -0.038 0.000 0.968 133 R CB -0.190 30.083 30.300 -0.046 0.000 0.861 133 R HN 0.488 nan 8.270 nan 0.000 0.440 134 K N -0.403 119.982 120.400 -0.024 0.000 2.167 134 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 134 K C 1.939 178.529 176.600 -0.017 0.000 1.052 134 K CA 0.895 57.170 56.287 -0.020 0.000 0.956 134 K CB 0.072 32.562 32.500 -0.017 0.000 0.735 134 K HN 0.192 nan 8.250 nan 0.000 0.451 135 A N 1.616 124.428 122.820 -0.014 0.000 2.070 135 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 135 A C 1.993 179.566 177.584 -0.019 0.000 1.159 135 A CA 1.019 53.048 52.037 -0.012 0.000 0.656 135 A CB -0.601 18.397 19.000 -0.004 0.000 0.800 135 A HN 0.160 nan 8.150 nan 0.000 0.453 136 I N -0.369 120.187 120.570 -0.024 0.000 2.099 136 I HA -0.235 3.935 4.170 -0.000 0.000 0.239 136 I C 2.635 178.737 176.117 -0.024 0.000 1.066 136 I CA 1.485 62.768 61.300 -0.028 0.000 1.324 136 I CB -0.730 37.250 38.000 -0.033 0.000 1.037 136 I HN 0.392 nan 8.210 nan 0.000 0.401 137 G N -0.349 108.437 108.800 -0.022 0.000 2.598 137 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 137 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 137 G C 1.467 176.356 174.900 -0.017 0.000 1.131 137 G CA 0.236 45.325 45.100 -0.019 0.000 0.785 137 G HN 0.470 nan 8.290 nan 0.000 0.539 138 E N 0.141 120.331 120.200 -0.017 0.000 2.481 138 E HA 0.329 4.679 4.350 -0.000 0.000 0.195 138 E C 1.077 177.668 176.600 -0.015 0.000 1.047 138 E CA -0.160 56.231 56.400 -0.014 0.000 0.867 138 E CB 0.075 29.767 29.700 -0.013 0.000 0.858 138 E HN 0.290 nan 8.360 nan 0.000 0.513 139 A N 1.143 123.952 122.820 -0.018 0.000 2.276 139 A HA 0.225 4.545 4.320 -0.000 0.000 0.300 139 A C 0.518 178.091 177.584 -0.019 0.000 1.235 139 A CA -0.537 51.488 52.037 -0.020 0.000 0.867 139 A CB 0.735 19.720 19.000 -0.025 0.000 1.137 139 A HN 0.130 nan 8.150 nan 0.000 0.527 140 K N 1.418 121.807 120.400 -0.017 0.000 2.007 140 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 140 K C 0.201 176.790 176.600 -0.017 0.000 1.047 140 K CA 0.974 57.252 56.287 -0.016 0.000 0.937 140 K CB -0.113 32.379 32.500 -0.014 0.000 0.718 140 K HN 0.765 nan 8.250 nan 0.000 0.438 141 D N 1.775 122.163 120.400 -0.020 0.000 2.412 141 D HA -0.063 4.577 4.640 -0.000 0.000 0.257 141 D C 0.451 176.738 176.300 -0.022 0.000 1.217 141 D CA 0.231 54.218 54.000 -0.021 0.000 0.897 141 D CB 0.539 41.324 40.800 -0.024 0.000 1.132 141 D HN 0.051 nan 8.370 nan 0.000 0.493 142 D N 3.363 123.751 120.400 -0.020 0.000 2.106 142 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 142 D C 1.060 177.347 176.300 -0.021 0.000 0.997 142 D CA 1.133 55.121 54.000 -0.019 0.000 0.834 142 D CB 0.129 40.918 40.800 -0.017 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.237 120.624 120.400 -0.022 0.000 2.092 143 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 143 D C 2.096 178.379 176.300 -0.028 0.000 0.994 143 D CA 1.322 55.308 54.000 -0.023 0.000 0.828 143 D CB -0.698 40.088 40.800 -0.025 0.000 0.963 143 D HN 0.151 nan 8.370 nan 0.000 0.450 144 T N 0.518 115.053 114.554 -0.031 0.000 2.833 144 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 144 T C 1.931 176.608 174.700 -0.038 0.000 1.054 144 T CA 1.378 63.456 62.100 -0.037 0.000 1.135 144 T CB -0.237 68.609 68.868 -0.036 0.000 0.869 144 T HN 0.214 nan 8.240 nan 0.000 0.466 145 A N 1.432 124.232 122.820 -0.032 0.000 1.930 145 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 145 A C 2.076 179.640 177.584 -0.034 0.000 1.175 145 A CA 1.856 53.874 52.037 -0.032 0.000 0.627 145 A CB -0.748 18.235 19.000 -0.027 0.000 0.815 145 A HN 0.495 nan 8.150 nan 0.000 0.443 146 D N 0.059 120.442 120.400 -0.029 0.000 2.092 146 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 146 D C 1.755 178.039 176.300 -0.027 0.000 0.994 146 D CA 1.676 55.661 54.000 -0.024 0.000 0.828 146 D CB -0.233 40.556 40.800 -0.018 0.000 0.963 146 D HN 0.454 nan 8.370 nan 0.000 0.450 147 I N 0.110 120.662 120.570 -0.029 0.000 2.151 147 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 147 I C 2.397 178.477 176.117 -0.062 0.000 1.080 147 I CA 0.908 62.191 61.300 -0.030 0.000 1.339 147 I CB -0.348 37.626 38.000 -0.042 0.000 1.039 147 I HN 0.172 nan 8.210 nan 0.000 0.409 148 L N -0.101 121.077 121.223 -0.074 0.000 2.131 148 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 148 L C 2.598 179.413 176.870 -0.091 0.000 1.092 148 L CA 1.398 56.184 54.840 -0.091 0.000 0.759 148 L CB -0.955 41.066 42.059 -0.064 0.000 0.903 148 L HN 0.288 nan 8.230 nan 0.000 0.435 149 T N -0.046 114.467 114.554 -0.069 0.000 2.737 149 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 149 T C 2.097 176.746 174.700 -0.086 0.000 1.038 149 T CA 1.263 63.323 62.100 -0.067 0.000 1.144 149 T CB -0.271 68.570 68.868 -0.045 0.000 0.866 149 T HN 0.435 nan 8.240 nan 0.000 0.434 150 A N 1.696 124.477 122.820 -0.065 0.000 1.883 150 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 150 A C 2.668 180.125 177.584 -0.212 0.000 1.186 150 A CA 2.056 54.074 52.037 -0.032 0.000 0.624 150 A CB -1.233 17.818 19.000 0.084 0.000 0.822 150 A HN 0.522 nan 8.150 nan 0.000 0.444 151 A N -0.941 121.611 122.820 -0.447 0.000 1.902 151 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 151 A C 2.493 179.839 177.584 -0.397 0.000 1.181 151 A CA 2.215 53.724 52.037 -0.881 0.000 0.623 151 A CB -1.023 17.640 19.000 -0.562 0.000 0.818 151 A HN 0.627 nan 8.150 nan 0.000 0.443 152 S N -0.563 115.009 115.700 -0.213 0.000 2.353 152 S HA -0.260 4.210 4.470 -0.000 0.000 0.222 152 S C 2.198 176.685 174.600 -0.189 0.000 1.035 152 S CA 1.865 59.975 58.200 -0.151 0.000 1.025 152 S CB -0.384 62.757 63.200 -0.099 0.000 0.902 152 S HN 0.567 nan 8.310 nan 0.000 0.440 153 R N 0.722 121.122 120.500 -0.167 0.000 2.119 153 R HA -0.134 4.205 4.340 -0.000 0.000 0.246 153 R C 1.911 178.084 176.300 -0.212 0.000 1.146 153 R CA 2.218 58.231 56.100 -0.145 0.000 0.962 153 R CB -0.512 29.735 30.300 -0.089 0.000 0.863 153 R HN 0.414 nan 8.270 nan 0.000 0.442 154 D N -0.344 119.871 120.400 -0.308 0.000 2.123 154 D HA -0.096 4.543 4.640 -0.000 0.000 0.200 154 D C 1.880 177.589 176.300 -0.985 0.000 0.976 154 D CA 0.964 54.617 54.000 -0.577 0.000 0.831 154 D CB -0.040 40.483 40.800 -0.461 0.000 0.974 154 D HN 0.227 nan 8.370 nan 0.000 0.469 155 L N 0.649 121.485 121.223 -0.644 0.000 2.046 155 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 155 L C 1.886 178.606 176.870 -0.250 0.000 1.077 155 L CA 1.053 55.613 54.840 -0.467 0.000 0.747 155 L CB -0.165 41.706 42.059 -0.312 0.000 0.896 155 L HN -0.074 nan 8.230 nan 0.000 0.432 156 D N -0.286 119.996 120.400 -0.196 0.000 2.178 156 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 156 D C 2.084 178.361 176.300 -0.037 0.000 0.980 156 D CA 1.001 54.946 54.000 -0.091 0.000 0.842 156 D CB -0.008 40.737 40.800 -0.092 0.000 0.948 156 D HN 0.215 nan 8.370 nan 0.000 0.472 157 K N -0.124 120.212 120.400 -0.106 0.000 2.057 157 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 157 K C 2.119 178.683 176.600 -0.060 0.000 1.050 157 K CA 0.775 57.048 56.287 -0.024 0.000 0.935 157 K CB -0.162 32.295 32.500 -0.072 0.000 0.715 157 K HN 0.172 nan 8.250 nan 0.000 0.439 158 F N 0.609 120.358 119.950 -0.335 0.000 2.113 158 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 158 F C 2.329 177.871 175.800 -0.430 0.000 1.103 158 F CA -0.150 57.472 58.000 -0.629 0.000 1.248 158 F CB -0.223 38.189 39.000 -0.980 0.000 0.999 158 F HN 0.087 nan 8.300 nan 0.000 0.475 159 L N 0.620 121.836 121.223 -0.012 0.000 2.013 159 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 159 L C 2.202 179.139 176.870 0.113 0.000 1.073 159 L CA 1.950 56.806 54.840 0.026 0.000 0.753 159 L CB -1.210 40.895 42.059 0.075 0.000 0.890 159 L HN 0.369 nan 8.230 nan 0.000 0.432 160 W N -0.042 121.243 121.300 -0.026 0.000 2.338 160 W HA -0.257 4.403 4.660 -0.000 0.000 0.304 160 W C 2.275 178.916 176.519 0.203 0.000 1.212 160 W CA 1.872 59.242 57.345 0.041 0.000 1.264 160 W CB -0.929 28.520 29.460 -0.019 0.000 1.142 160 W HN 0.227 nan 8.180 nan 0.000 0.512 161 F N 0.173 119.981 119.950 -0.238 0.000 2.102 161 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 161 F C 2.375 178.072 175.800 -0.173 0.000 1.105 161 F CA 1.301 59.081 58.000 -0.368 0.000 1.239 161 F CB -0.522 38.446 39.000 -0.054 0.000 0.991 161 F HN -0.185 nan 8.300 nan 0.000 0.474 162 I N 0.314 120.951 120.570 0.111 0.000 2.099 162 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 162 I C 2.218 178.351 176.117 0.027 0.000 1.066 162 I CA 1.566 62.883 61.300 0.028 0.000 1.324 162 I CB -0.681 37.260 38.000 -0.098 0.000 1.037 162 I HN 0.160 nan 8.210 nan 0.000 0.401 163 E N 0.725 120.956 120.200 0.052 0.000 2.085 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 163 E C 2.242 178.882 176.600 0.066 0.000 0.994 163 E CA 1.667 58.113 56.400 0.076 0.000 0.801 163 E CB -0.131 29.645 29.700 0.127 0.000 0.743 163 E HN 0.369 nan 8.360 nan 0.000 0.453 164 S N 0.767 116.492 115.700 0.041 0.000 2.500 164 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 164 S C 1.237 175.823 174.600 -0.024 0.000 0.989 164 S CA 0.831 59.037 58.200 0.010 0.000 0.951 164 S CB -0.163 62.972 63.200 -0.109 0.000 0.759 164 S HN 0.261 nan 8.310 nan 0.000 0.523 165 N N 0.193 118.874 118.700 -0.032 0.000 2.299 165 N HA 0.271 5.011 4.740 -0.000 0.000 0.187 165 N C -0.201 175.309 175.510 -0.000 0.000 1.099 165 N CA 0.063 53.092 53.050 -0.036 0.000 0.867 165 N CB 0.269 38.721 38.487 -0.058 0.000 0.974 165 N HN 0.324 nan 8.380 nan 0.000 0.477 166 I N 1.980 122.561 120.570 0.018 0.000 2.436 166 I HA -0.003 4.167 4.170 -0.000 0.000 0.289 166 I C 0.670 176.803 176.117 0.028 0.000 1.083 166 I CA -0.109 61.209 61.300 0.030 0.000 1.372 166 I CB 0.476 38.499 38.000 0.039 0.000 1.408 166 I HN 0.159 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.215 120.200 0.025 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.414 56.400 0.023 0.000 0.976 167 E CB 0.000 29.712 29.700 0.021 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440