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 2jby_1_A DATA FIRST_RESID 2 DATA SEQUENCE MSRLKTAVYD YLNDVDITEc TEMDLLcQLS NcCDFINETY AKNYDTLYDI DATA SEQUENCE MERDILSYNI VNIKNTLTFA LRDASPSVKL ATLTLLASVI KKLNKIQHTD DATA SEQUENCE AAMFSEVIDG IVAEEQQVIG FIQKKcK 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.321 176.300 0.034 0.000 1.140 2 M CA 0.000 55.314 55.300 0.023 0.000 0.988 2 M CB 0.000 32.617 32.600 0.028 0.000 1.302 3 S N 1.105 116.835 115.700 0.050 0.000 2.608 3 S HA 0.331 4.801 4.470 0.000 0.000 0.261 3 S C 0.996 175.626 174.600 0.049 0.000 1.314 3 S CA 0.154 58.380 58.200 0.044 0.000 0.992 3 S CB 1.696 64.924 63.200 0.046 0.000 0.935 3 S HN 0.411 nan 8.310 nan 0.000 0.564 4 R N -0.343 120.181 120.500 0.041 0.000 2.096 4 R HA -0.069 4.271 4.340 0.000 0.000 0.235 4 R C 2.151 178.484 176.300 0.055 0.000 1.127 4 R CA 1.418 57.544 56.100 0.043 0.000 0.968 4 R CB -0.638 29.681 30.300 0.032 0.000 0.861 4 R HN 0.704 nan 8.270 nan 0.000 0.440 5 L N 1.424 122.678 121.223 0.052 0.000 2.017 5 L HA -0.177 4.163 4.340 0.000 0.000 0.208 5 L C 2.183 179.103 176.870 0.083 0.000 1.073 5 L CA 1.925 56.798 54.840 0.055 0.000 0.745 5 L CB -0.558 41.526 42.059 0.042 0.000 0.894 5 L HN 0.109 nan 8.230 nan 0.000 0.432 6 K N -1.255 119.208 120.400 0.104 0.000 2.009 6 K HA -0.189 4.131 4.320 0.000 0.000 0.210 6 K C 1.881 178.644 176.600 0.271 0.000 1.049 6 K CA 2.173 58.565 56.287 0.176 0.000 0.929 6 K CB -0.332 32.278 32.500 0.184 0.000 0.714 6 K HN 0.444 nan 8.250 nan 0.000 0.440 7 T N 0.927 115.594 114.554 0.188 0.000 2.685 7 T HA -0.227 4.123 4.350 0.000 0.000 0.268 7 T C 1.873 176.687 174.700 0.191 0.000 1.034 7 T CA 1.658 63.856 62.100 0.163 0.000 1.149 7 T CB -0.363 68.553 68.868 0.081 0.000 0.860 7 T HN 0.410 nan 8.240 nan 0.000 0.449 8 A N 0.499 123.407 122.820 0.147 0.000 2.015 8 A HA 0.050 4.370 4.320 0.000 0.000 0.219 8 A C 2.581 180.265 177.584 0.167 0.000 1.163 8 A CA 0.950 53.067 52.037 0.133 0.000 0.646 8 A CB -0.750 18.300 19.000 0.084 0.000 0.806 8 A HN 0.374 nan 8.150 nan 0.000 0.448 9 V N -1.638 118.368 119.914 0.154 0.000 2.323 9 V HA -0.227 3.894 4.120 0.000 0.000 0.244 9 V C 2.288 178.461 176.094 0.132 0.000 1.041 9 V CA 1.761 64.132 62.300 0.119 0.000 1.025 9 V CB -0.891 30.945 31.823 0.022 0.000 0.656 9 V HN 0.653 nan 8.190 nan 0.000 0.451 10 Y N 0.664 121.029 120.300 0.109 0.000 2.145 10 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 10 Y C 2.563 178.514 175.900 0.086 0.000 1.145 10 Y CA 2.007 60.161 58.100 0.090 0.000 1.148 10 Y CB -0.401 38.102 38.460 0.071 0.000 0.981 10 Y HN 0.298 nan 8.280 nan 0.000 0.507 11 D N -1.252 119.308 120.400 0.267 0.000 2.123 11 D HA -0.234 4.406 4.640 0.000 0.000 0.196 11 D C 1.913 178.300 176.300 0.145 0.000 0.992 11 D CA 1.491 55.597 54.000 0.176 0.000 0.833 11 D CB -0.654 40.237 40.800 0.152 0.000 0.954 11 D HN 0.399 nan 8.370 nan 0.000 0.455 12 Y N 1.488 121.823 120.300 0.058 0.000 2.109 12 Y HA -0.107 4.444 4.550 0.000 0.000 0.285 12 Y C 2.268 178.176 175.900 0.013 0.000 1.131 12 Y CA 1.219 59.336 58.100 0.028 0.000 1.121 12 Y CB -0.598 37.872 38.460 0.017 0.000 0.987 12 Y HN -0.131 nan 8.280 nan 0.000 0.495 13 L N 0.768 121.951 121.223 -0.068 0.000 2.137 13 L HA -0.281 4.059 4.340 0.000 0.000 0.213 13 L C 0.326 177.113 176.870 -0.139 0.000 1.085 13 L CA 2.000 56.744 54.840 -0.159 0.000 0.760 13 L CB -0.912 41.114 42.059 -0.055 0.000 0.893 13 L HN 0.533 nan 8.230 nan 0.000 0.434 14 N N -1.000 117.669 118.700 -0.052 0.000 2.635 14 N HA 0.034 4.774 4.740 0.000 0.000 0.307 14 N C -0.599 174.883 175.510 -0.047 0.000 1.433 14 N CA -0.485 52.548 53.050 -0.028 0.000 0.973 14 N CB -0.478 38.041 38.487 0.055 0.000 1.304 14 N HN 0.145 nan 8.380 nan 0.000 0.507 15 D N -0.535 119.781 120.400 -0.140 0.000 7.621 15 D HA -0.182 4.458 4.640 0.000 0.000 0.167 15 D C 0.475 176.756 176.300 -0.033 0.000 1.247 15 D CA 0.112 54.038 54.000 -0.123 0.000 0.865 15 D CB -0.122 40.584 40.800 -0.157 0.000 1.601 15 D HN 0.140 nan 8.370 nan 0.000 0.904 16 V N 1.244 121.162 119.914 0.005 0.000 2.809 16 V HA -0.177 3.944 4.120 0.000 0.000 0.256 16 V C 0.254 176.363 176.094 0.025 0.000 1.080 16 V CA 1.438 63.754 62.300 0.027 0.000 1.102 16 V CB -0.831 31.021 31.823 0.049 0.000 0.705 16 V HN 0.695 nan 8.190 nan 0.000 0.475 17 D N -0.256 120.160 120.400 0.027 0.000 4.303 17 D HA -0.120 4.520 4.640 0.000 0.000 0.230 17 D C -0.419 175.903 176.300 0.036 0.000 1.172 17 D CA 0.286 54.303 54.000 0.028 0.000 1.001 17 D CB -0.667 40.144 40.800 0.017 0.000 0.641 17 D HN 0.227 nan 8.370 nan 0.000 0.296 18 I N 2.325 122.923 120.570 0.046 0.000 2.742 18 I HA 0.022 4.192 4.170 0.000 0.000 0.287 18 I C 0.569 176.704 176.117 0.031 0.000 1.186 18 I CA 0.904 62.230 61.300 0.044 0.000 1.417 18 I CB -0.203 37.828 38.000 0.050 0.000 1.377 18 I HN 0.453 nan 8.210 nan 0.000 0.556 19 T N 3.376 117.946 114.554 0.028 0.000 2.945 19 T HA 0.368 4.718 4.350 0.000 0.000 0.286 19 T C -0.117 174.595 174.700 0.020 0.000 1.025 19 T CA -0.748 61.365 62.100 0.021 0.000 1.039 19 T CB 1.578 70.457 68.868 0.018 0.000 1.068 19 T HN 0.657 nan 8.240 nan 0.000 0.497 20 E N -0.594 119.615 120.200 0.016 0.000 2.613 20 E HA -0.177 4.173 4.350 0.000 0.000 0.161 20 E C -0.683 175.925 176.600 0.014 0.000 1.664 20 E CA -0.185 56.223 56.400 0.013 0.000 0.661 20 E CB -1.057 28.651 29.700 0.013 0.000 1.098 20 E HN 0.814 nan 8.360 nan 0.000 0.364 21 c N 3.045 121.652 118.600 0.012 0.000 2.369 21 c HA 0.598 5.168 4.570 0.000 0.000 0.358 21 c C 0.607 174.700 174.090 0.005 0.000 1.274 21 c CA 0.135 56.470 56.329 0.011 0.000 1.935 21 c CB 1.003 43.520 42.510 0.012 0.000 2.431 21 c HN 0.573 nan 8.230 nan 0.000 0.545 22 T N 3.596 118.151 114.554 0.003 0.000 2.924 22 T HA 0.279 4.629 4.350 0.000 0.000 0.291 22 T C 1.036 175.732 174.700 -0.007 0.000 1.045 22 T CA -0.335 61.764 62.100 -0.001 0.000 1.015 22 T CB 1.517 70.386 68.868 0.001 0.000 1.103 22 T HN 0.846 nan 8.240 nan 0.000 0.496 23 E N 2.289 122.482 120.200 -0.012 0.000 2.204 23 E HA -0.147 4.204 4.350 0.000 0.000 0.194 23 E C 1.275 177.863 176.600 -0.021 0.000 0.989 23 E CA 1.215 57.603 56.400 -0.020 0.000 0.824 23 E CB -0.206 29.480 29.700 -0.024 0.000 0.756 23 E HN 0.799 nan 8.360 nan 0.000 0.477 24 M N 0.549 120.141 119.600 -0.014 0.000 2.655 24 M HA 0.318 4.798 4.480 0.000 0.000 0.311 24 M C -0.084 176.214 176.300 -0.004 0.000 1.229 24 M CA -0.364 54.929 55.300 -0.011 0.000 0.972 24 M CB 0.421 33.015 32.600 -0.010 0.000 1.366 24 M HN -0.258 nan 8.290 nan 0.000 0.500 25 D N 1.389 121.788 120.400 -0.001 0.000 2.325 25 D HA 0.085 4.725 4.640 0.000 0.000 0.251 25 D C 0.478 176.781 176.300 0.006 0.000 1.196 25 D CA -0.180 53.825 54.000 0.007 0.000 0.866 25 D CB 1.228 42.035 40.800 0.012 0.000 1.101 25 D HN 0.370 nan 8.370 nan 0.000 0.476 26 L N 4.515 125.745 121.223 0.012 0.000 2.017 26 L HA -0.176 4.164 4.340 0.000 0.000 0.208 26 L C 2.346 179.225 176.870 0.015 0.000 1.073 26 L CA 1.004 55.850 54.840 0.011 0.000 0.745 26 L CB -0.665 41.406 42.059 0.020 0.000 0.894 26 L HN 0.526 nan 8.230 nan 0.000 0.432 27 L N -0.856 120.388 121.223 0.035 0.000 1.989 27 L HA -0.280 4.060 4.340 0.000 0.000 0.211 27 L C 2.660 179.561 176.870 0.051 0.000 1.071 27 L CA 1.967 56.841 54.840 0.058 0.000 0.749 27 L CB -1.094 41.011 42.059 0.077 0.000 0.890 27 L HN 0.478 nan 8.230 nan 0.000 0.431 28 c N -0.282 118.342 118.600 0.040 0.000 2.413 28 c HA -0.187 4.383 4.570 0.000 0.000 0.276 28 c C 2.816 176.912 174.090 0.010 0.000 1.236 28 c CA 1.240 57.589 56.329 0.033 0.000 1.735 28 c CB -0.942 41.582 42.510 0.022 0.000 2.031 28 c HN 0.690 nan 8.230 nan 0.000 0.474 29 Q N 0.085 119.879 119.800 -0.010 0.000 2.230 29 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 29 Q C 2.020 177.986 176.000 -0.056 0.000 0.963 29 Q CA 0.925 56.707 55.803 -0.035 0.000 0.866 29 Q CB -0.764 27.948 28.738 -0.042 0.000 0.931 29 Q HN 0.696 nan 8.270 nan 0.000 0.452 30 L N 0.498 121.682 121.223 -0.065 0.000 2.027 30 L HA -0.083 4.257 4.340 0.000 0.000 0.206 30 L C 2.375 179.098 176.870 -0.246 0.000 1.074 30 L CA 1.992 56.746 54.840 -0.143 0.000 0.745 30 L CB -1.103 40.869 42.059 -0.145 0.000 0.898 30 L HN 0.136 nan 8.230 nan 0.000 0.433 31 S N -0.241 115.374 115.700 -0.142 0.000 2.365 31 S HA -0.224 4.246 4.470 0.000 0.000 0.225 31 S C 1.870 176.485 174.600 0.026 0.000 1.039 31 S CA 1.783 59.981 58.200 -0.004 0.000 1.033 31 S CB -0.444 62.861 63.200 0.175 0.000 0.887 31 S HN 0.648 nan 8.310 nan 0.000 0.447 32 N N 0.780 119.488 118.700 0.014 0.000 2.166 32 N HA -0.077 4.663 4.740 0.000 0.000 0.186 32 N C 1.995 177.535 175.510 0.051 0.000 1.019 32 N CA 1.266 54.337 53.050 0.034 0.000 0.856 32 N CB -1.399 37.090 38.487 0.003 0.000 0.993 32 N HN 0.578 nan 8.380 nan 0.000 0.426 33 c N 0.383 118.980 118.600 -0.005 0.000 2.429 33 c HA -0.054 4.516 4.570 0.000 0.000 0.277 33 c C 2.933 177.103 174.090 0.134 0.000 1.262 33 c CA 0.477 56.823 56.329 0.028 0.000 1.733 33 c CB -1.225 41.270 42.510 -0.026 0.000 2.010 33 c HN 0.534 nan 8.230 nan 0.000 0.483 34 C N 0.644 119.955 119.300 0.018 0.000 2.446 34 C HA -0.044 4.416 4.460 0.000 0.000 0.277 34 C C 2.232 177.283 174.990 0.101 0.000 1.275 34 C CA 1.312 60.349 59.018 0.031 0.000 1.727 34 C CB -1.373 26.266 27.740 -0.169 0.000 2.010 34 C HN 0.610 nan 8.230 nan 0.000 0.486 35 D N 0.460 120.933 120.400 0.120 0.000 2.117 35 D HA -0.129 4.511 4.640 0.000 0.000 0.197 35 D C 1.719 178.081 176.300 0.103 0.000 0.987 35 D CA 1.085 55.146 54.000 0.101 0.000 0.829 35 D CB -0.525 40.337 40.800 0.105 0.000 0.961 35 D HN 0.527 nan 8.370 nan 0.000 0.460 36 F N 1.194 121.160 119.950 0.027 0.000 2.113 36 F HA -0.085 4.442 4.527 0.000 0.000 0.297 36 F C 2.038 177.885 175.800 0.079 0.000 1.103 36 F CA 1.083 59.101 58.000 0.030 0.000 1.248 36 F CB -0.401 38.606 39.000 0.013 0.000 0.999 36 F HN -0.136 nan 8.300 nan 0.000 0.475 37 I N 0.631 121.380 120.570 0.300 0.000 2.208 37 I HA -0.334 3.836 4.170 0.000 0.000 0.245 37 I C 2.265 178.535 176.117 0.256 0.000 1.097 37 I CA 1.535 63.039 61.300 0.341 0.000 1.363 37 I CB -0.767 37.485 38.000 0.421 0.000 1.051 37 I HN 0.232 nan 8.210 nan 0.000 0.413 38 N N 0.671 119.414 118.700 0.072 0.000 2.069 38 N HA -0.196 4.544 4.740 0.000 0.000 0.191 38 N C 1.816 177.323 175.510 -0.004 0.000 1.031 38 N CA 1.446 54.462 53.050 -0.056 0.000 0.852 38 N CB -0.057 38.351 38.487 -0.131 0.000 1.018 38 N HN 0.244 nan 8.380 nan 0.000 0.423 39 E N -0.561 119.586 120.200 -0.087 0.000 2.047 39 E HA -0.119 4.231 4.350 0.000 0.000 0.191 39 E C 1.852 178.313 176.600 -0.232 0.000 0.987 39 E CA 1.169 57.486 56.400 -0.137 0.000 0.799 39 E CB -0.898 28.707 29.700 -0.158 0.000 0.752 39 E HN 0.397 nan 8.360 nan 0.000 0.449 40 T N -0.750 113.536 114.554 -0.446 0.000 2.915 40 T HA -0.145 4.205 4.350 0.000 0.000 0.269 40 T C 0.724 174.948 174.700 -0.793 0.000 1.071 40 T CA 0.816 62.505 62.100 -0.685 0.000 1.132 40 T CB -0.118 68.129 68.868 -1.036 0.000 0.878 40 T HN 0.132 nan 8.240 nan 0.000 0.479 41 Y N 0.343 120.642 120.300 -0.003 0.000 2.774 41 Y HA 0.638 5.188 4.550 0.000 0.000 0.305 41 Y C 1.730 177.732 175.900 0.170 0.000 1.067 41 Y CA -0.474 57.666 58.100 0.066 0.000 1.304 41 Y CB -0.234 38.269 38.460 0.072 0.000 1.209 41 Y HN 0.214 nan 8.280 nan 0.000 0.543 42 A N 1.181 124.098 122.820 0.162 0.000 1.873 42 A HA -0.320 4.000 4.320 0.000 0.000 0.218 42 A C 2.240 179.921 177.584 0.162 0.000 1.193 42 A CA 2.424 54.562 52.037 0.168 0.000 0.629 42 A CB -0.362 18.667 19.000 0.050 0.000 0.826 42 A HN 0.632 nan 8.150 nan 0.000 0.447 43 K N 0.075 120.530 120.400 0.091 0.000 2.063 43 K HA -0.200 4.120 4.320 0.000 0.000 0.208 43 K C 1.540 178.177 176.600 0.062 0.000 1.048 43 K CA 1.861 58.187 56.287 0.065 0.000 0.928 43 K CB -0.611 31.912 32.500 0.039 0.000 0.713 43 K HN 0.515 nan 8.250 nan 0.000 0.442 44 N N 0.348 119.076 118.700 0.046 0.000 2.104 44 N HA -0.149 4.591 4.740 0.000 0.000 0.190 44 N C 1.583 176.995 175.510 -0.164 0.000 1.024 44 N CA 1.519 54.520 53.050 -0.081 0.000 0.853 44 N CB -0.377 38.008 38.487 -0.170 0.000 1.008 44 N HN 0.252 nan 8.380 nan 0.000 0.424 45 Y N 0.992 121.341 120.300 0.082 0.000 2.293 45 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 45 Y C 1.805 177.759 175.900 0.091 0.000 1.137 45 Y CA 0.752 58.897 58.100 0.075 0.000 1.202 45 Y CB -0.101 38.398 38.460 0.065 0.000 0.990 45 Y HN 0.049 nan 8.280 nan 0.000 0.537 46 D N -0.504 120.010 120.400 0.191 0.000 2.092 46 D HA -0.168 4.472 4.640 0.000 0.000 0.193 46 D C 2.148 178.535 176.300 0.144 0.000 0.994 46 D CA 2.070 56.160 54.000 0.151 0.000 0.828 46 D CB -0.715 40.143 40.800 0.097 0.000 0.963 46 D HN 0.232 nan 8.370 nan 0.000 0.450 47 T N 1.239 115.841 114.554 0.080 0.000 2.635 47 T HA -0.146 4.204 4.350 0.000 0.000 0.267 47 T C 2.252 176.980 174.700 0.047 0.000 1.040 47 T CA 0.754 62.882 62.100 0.046 0.000 1.156 47 T CB -0.535 68.335 68.868 0.004 0.000 0.863 47 T HN 0.101 nan 8.240 nan 0.000 0.430 48 L N -0.453 120.794 121.223 0.041 0.000 2.043 48 L HA -0.165 4.175 4.340 0.000 0.000 0.212 48 L C 2.340 179.269 176.870 0.099 0.000 1.075 48 L CA 1.688 56.557 54.840 0.047 0.000 0.752 48 L CB -0.534 41.549 42.059 0.039 0.000 0.891 48 L HN 0.326 nan 8.230 nan 0.000 0.432 49 Y N 0.827 121.160 120.300 0.055 0.000 2.165 49 Y HA -0.332 4.218 4.550 0.000 0.000 0.286 49 Y C 2.193 178.110 175.900 0.028 0.000 1.155 49 Y CA 1.950 60.078 58.100 0.046 0.000 1.164 49 Y CB -0.082 38.409 38.460 0.052 0.000 0.978 49 Y HN 0.221 nan 8.280 nan 0.000 0.513 50 D N 0.224 120.616 120.400 -0.014 0.000 2.149 50 D HA -0.197 4.443 4.640 0.000 0.000 0.198 50 D C 2.032 178.249 176.300 -0.138 0.000 0.990 50 D CA 1.824 55.780 54.000 -0.073 0.000 0.839 50 D CB -0.228 40.586 40.800 0.022 0.000 0.948 50 D HN 0.474 nan 8.370 nan 0.000 0.460 51 I N -0.500 120.010 120.570 -0.101 0.000 2.546 51 I HA -0.111 4.059 4.170 0.000 0.000 0.255 51 I C 1.728 177.773 176.117 -0.120 0.000 1.163 51 I CA 0.790 62.038 61.300 -0.086 0.000 1.457 51 I CB -0.024 37.948 38.000 -0.047 0.000 1.092 51 I HN -0.016 nan 8.210 nan 0.000 0.434 52 M N -0.658 118.831 119.600 -0.186 0.000 2.333 52 M HA 0.062 4.542 4.480 0.000 0.000 0.257 52 M C 1.756 177.890 176.300 -0.277 0.000 1.078 52 M CA 0.172 55.367 55.300 -0.173 0.000 1.005 52 M CB 0.284 32.822 32.600 -0.104 0.000 1.444 52 M HN 0.105 nan 8.290 nan 0.000 0.496 53 E N 1.676 121.598 120.200 -0.462 0.000 2.038 53 E HA -0.220 4.130 4.350 0.000 0.000 0.195 53 E C 1.837 178.320 176.600 -0.195 0.000 1.000 53 E CA 1.614 57.696 56.400 -0.530 0.000 0.803 53 E CB 0.200 29.584 29.700 -0.528 0.000 0.750 53 E HN 0.386 nan 8.360 nan 0.000 0.448 54 R N 0.375 120.794 120.500 -0.135 0.000 2.133 54 R HA -0.211 4.129 4.340 0.000 0.000 0.245 54 R C 2.107 178.384 176.300 -0.037 0.000 1.137 54 R CA 2.211 58.273 56.100 -0.063 0.000 0.947 54 R CB -0.257 30.010 30.300 -0.055 0.000 0.865 54 R HN 0.260 nan 8.270 nan 0.000 0.437 55 D N -0.345 120.025 120.400 -0.050 0.000 2.178 55 D HA -0.069 4.571 4.640 0.000 0.000 0.202 55 D C 1.798 178.097 176.300 -0.002 0.000 0.974 55 D CA 1.001 54.988 54.000 -0.023 0.000 0.841 55 D CB 0.030 40.814 40.800 -0.027 0.000 0.953 55 D HN 0.289 nan 8.370 nan 0.000 0.478 56 I N -0.237 120.330 120.570 -0.005 0.000 2.296 56 I HA -0.147 4.023 4.170 0.000 0.000 0.242 56 I C 2.180 178.359 176.117 0.104 0.000 1.087 56 I CA 0.337 61.669 61.300 0.053 0.000 1.393 56 I CB -0.132 37.918 38.000 0.084 0.000 1.093 56 I HN -0.085 nan 8.210 nan 0.000 0.421 57 L N 0.938 122.208 121.223 0.077 0.000 2.081 57 L HA -0.232 4.108 4.340 0.000 0.000 0.212 57 L C 2.614 179.546 176.870 0.105 0.000 1.080 57 L CA 1.983 56.879 54.840 0.093 0.000 0.754 57 L CB -0.469 41.627 42.059 0.061 0.000 0.893 57 L HN 0.365 nan 8.230 nan 0.000 0.433 58 S N -2.513 113.241 115.700 0.091 0.000 2.593 58 S HA -0.122 4.348 4.470 0.000 0.000 0.217 58 S C 0.653 175.368 174.600 0.191 0.000 0.966 58 S CA -0.339 57.923 58.200 0.103 0.000 0.914 58 S CB -0.553 62.682 63.200 0.059 0.000 0.776 58 S HN 0.408 nan 8.310 nan 0.000 0.523 59 Y N 1.936 122.257 120.300 0.035 0.000 3.001 59 Y HA -0.216 4.334 4.550 0.000 0.000 0.187 59 Y C -0.172 175.751 175.900 0.038 0.000 1.462 59 Y CA 0.106 58.232 58.100 0.044 0.000 0.936 59 Y CB -1.934 36.549 38.460 0.037 0.000 1.337 59 Y HN 0.469 nan 8.280 nan 0.000 0.428 60 N N 3.145 121.823 118.700 -0.037 0.000 3.194 60 N HA 0.210 4.951 4.740 0.000 0.000 0.271 60 N C 1.110 176.569 175.510 -0.085 0.000 1.308 60 N CA -0.111 52.916 53.050 -0.039 0.000 1.042 60 N CB -0.063 38.421 38.487 -0.004 0.000 1.310 60 N HN 0.449 nan 8.380 nan 0.000 0.502 61 I N 0.464 120.923 120.570 -0.186 0.000 2.151 61 I HA -0.271 3.899 4.170 0.000 0.000 0.243 61 I C 1.948 178.004 176.117 -0.102 0.000 1.080 61 I CA 1.041 62.226 61.300 -0.192 0.000 1.339 61 I CB -0.975 36.816 38.000 -0.350 0.000 1.039 61 I HN 0.206 nan 8.210 nan 0.000 0.409 62 V N 1.182 121.044 119.914 -0.087 0.000 2.307 62 V HA -0.267 3.854 4.120 0.000 0.000 0.245 62 V C 2.352 178.437 176.094 -0.015 0.000 1.045 62 V CA 2.173 64.439 62.300 -0.057 0.000 1.024 62 V CB -0.981 30.815 31.823 -0.045 0.000 0.651 62 V HN 0.379 nan 8.190 nan 0.000 0.449 63 N N 0.393 119.087 118.700 -0.011 0.000 2.043 63 N HA -0.156 4.584 4.740 0.000 0.000 0.193 63 N C 1.624 177.154 175.510 0.033 0.000 1.037 63 N CA 1.851 54.902 53.050 0.001 0.000 0.851 63 N CB -0.349 38.132 38.487 -0.010 0.000 1.027 63 N HN 0.475 nan 8.380 nan 0.000 0.422 64 I N 0.551 121.157 120.570 0.059 0.000 2.194 64 I HA -0.323 3.847 4.170 0.000 0.000 0.246 64 I C 2.097 178.325 176.117 0.185 0.000 1.093 64 I CA 1.245 62.614 61.300 0.115 0.000 1.355 64 I CB -0.252 37.841 38.000 0.156 0.000 1.046 64 I HN 0.200 nan 8.210 nan 0.000 0.413 65 K N 0.544 121.072 120.400 0.213 0.000 2.025 65 K HA -0.136 4.184 4.320 0.000 0.000 0.207 65 K C 1.933 178.612 176.600 0.130 0.000 1.049 65 K CA 1.452 57.868 56.287 0.216 0.000 0.933 65 K CB -0.337 32.211 32.500 0.080 0.000 0.714 65 K HN 0.306 nan 8.250 nan 0.000 0.438 66 N N 0.598 119.347 118.700 0.081 0.000 2.084 66 N HA -0.113 4.628 4.740 0.000 0.000 0.190 66 N C 1.843 177.418 175.510 0.108 0.000 1.030 66 N CA 1.498 54.593 53.050 0.074 0.000 0.849 66 N CB -0.851 37.651 38.487 0.026 0.000 1.012 66 N HN 0.121 nan 8.380 nan 0.000 0.423 67 T N 2.214 116.819 114.554 0.084 0.000 2.653 67 T HA -0.109 4.241 4.350 0.000 0.000 0.268 67 T C 2.047 176.838 174.700 0.152 0.000 1.035 67 T CA 1.033 63.198 62.100 0.107 0.000 1.154 67 T CB -0.316 68.588 68.868 0.061 0.000 0.862 67 T HN 0.166 nan 8.240 nan 0.000 0.441 68 L N 0.238 121.527 121.223 0.111 0.000 2.095 68 L HA -0.053 4.287 4.340 0.000 0.000 0.204 68 L C 2.969 179.885 176.870 0.077 0.000 1.080 68 L CA 1.140 56.028 54.840 0.079 0.000 0.759 68 L CB -1.154 40.937 42.059 0.054 0.000 0.914 68 L HN 0.270 nan 8.230 nan 0.000 0.439 69 T N 0.239 114.854 114.554 0.101 0.000 2.684 69 T HA -0.251 4.099 4.350 0.000 0.000 0.267 69 T C 1.627 176.382 174.700 0.091 0.000 1.036 69 T CA 1.765 63.916 62.100 0.085 0.000 1.148 69 T CB -0.416 68.509 68.868 0.096 0.000 0.863 69 T HN 0.254 nan 8.240 nan 0.000 0.436 70 F N 2.146 122.097 119.950 0.001 0.000 2.102 70 F HA -0.051 4.476 4.527 0.000 0.000 0.298 70 F C 2.479 178.271 175.800 -0.013 0.000 1.105 70 F CA 1.180 59.176 58.000 -0.006 0.000 1.239 70 F CB -0.586 38.411 39.000 -0.006 0.000 0.991 70 F HN 0.146 nan 8.300 nan 0.000 0.474 71 A N 0.550 123.349 122.820 -0.035 0.000 1.986 71 A HA -0.199 4.122 4.320 0.000 0.000 0.220 71 A C 2.162 179.645 177.584 -0.168 0.000 1.171 71 A CA 1.954 53.917 52.037 -0.123 0.000 0.640 71 A CB -1.257 17.742 19.000 -0.002 0.000 0.811 71 A HN 0.546 nan 8.150 nan 0.000 0.451 72 L N -1.383 119.770 121.223 -0.117 0.000 2.554 72 L HA -0.033 4.307 4.340 0.000 0.000 0.226 72 L C 2.566 179.356 176.870 -0.133 0.000 1.137 72 L CA 0.142 54.920 54.840 -0.103 0.000 0.863 72 L CB -0.291 41.736 42.059 -0.053 0.000 0.985 72 L HN 0.367 nan 8.230 nan 0.000 0.451 73 R N 0.888 121.269 120.500 -0.200 0.000 2.113 73 R HA -0.197 4.143 4.340 0.000 0.000 0.231 73 R C 1.576 177.790 176.300 -0.143 0.000 1.129 73 R CA 2.019 58.012 56.100 -0.178 0.000 0.915 73 R CB -0.572 29.571 30.300 -0.262 0.000 0.837 73 R HN 0.457 nan 8.270 nan 0.000 0.430 74 D N 0.515 120.815 120.400 -0.167 0.000 2.336 74 D HA 0.030 4.670 4.640 0.000 0.000 0.229 74 D C -0.035 176.200 176.300 -0.109 0.000 1.061 74 D CA 0.051 53.979 54.000 -0.121 0.000 0.875 74 D CB -0.093 40.635 40.800 -0.121 0.000 0.904 74 D HN 0.140 nan 8.370 nan 0.000 0.525 75 A N 1.008 123.757 122.820 -0.119 0.000 2.520 75 A HA 0.344 4.664 4.320 0.000 0.000 0.235 75 A C 0.828 178.340 177.584 -0.120 0.000 1.065 75 A CA -0.027 51.936 52.037 -0.123 0.000 0.764 75 A CB 0.204 19.130 19.000 -0.122 0.000 1.002 75 A HN 0.397 nan 8.150 nan 0.000 0.502 76 S N 1.930 117.547 115.700 -0.137 0.000 2.652 76 S HA 0.494 4.964 4.470 0.000 0.000 0.270 76 S C -2.018 172.442 174.600 -0.234 0.000 1.243 76 S CA -1.061 57.046 58.200 -0.155 0.000 0.999 76 S CB 0.854 63.970 63.200 -0.141 0.000 0.973 76 S HN 0.412 nan 8.310 nan 0.000 0.544 77 P HA -0.136 nan 4.420 nan 0.000 0.217 77 P C 1.604 178.407 177.300 -0.830 0.000 1.148 77 P CA 1.688 64.514 63.100 -0.456 0.000 0.828 77 P CB -0.132 31.339 31.700 -0.382 0.000 0.783 78 S N -2.045 113.107 115.700 -0.913 0.000 2.446 78 S HA -0.044 4.426 4.470 0.000 0.000 0.225 78 S C 1.861 176.257 174.600 -0.340 0.000 1.016 78 S CA 0.763 58.457 58.200 -0.844 0.000 0.943 78 S CB -1.388 61.518 63.200 -0.490 0.000 0.786 78 S HN -0.036 nan 8.310 nan 0.000 0.508 79 V N 2.282 122.037 119.914 -0.266 0.000 2.379 79 V HA -0.071 4.049 4.120 0.000 0.000 0.245 79 V C 2.589 178.600 176.094 -0.138 0.000 1.044 79 V CA 1.736 63.934 62.300 -0.169 0.000 1.036 79 V CB -0.714 31.019 31.823 -0.149 0.000 0.664 79 V HN 0.457 nan 8.190 nan 0.000 0.453 80 K N 0.104 120.403 120.400 -0.168 0.000 2.074 80 K HA -0.182 4.138 4.320 0.000 0.000 0.209 80 K C 2.079 178.626 176.600 -0.087 0.000 1.048 80 K CA 1.539 57.754 56.287 -0.120 0.000 0.926 80 K CB -0.357 32.065 32.500 -0.130 0.000 0.713 80 K HN 0.318 nan 8.250 nan 0.000 0.444 81 L N 0.294 121.450 121.223 -0.112 0.000 2.179 81 L HA -0.075 4.265 4.340 0.000 0.000 0.208 81 L C 2.460 179.357 176.870 0.044 0.000 1.096 81 L CA 0.831 55.661 54.840 -0.017 0.000 0.779 81 L CB -0.389 41.716 42.059 0.077 0.000 0.922 81 L HN 0.164 nan 8.230 nan 0.000 0.443 82 A N -0.625 122.216 122.820 0.034 0.000 1.940 82 A HA -0.228 4.092 4.320 0.000 0.000 0.219 82 A C 2.362 180.031 177.584 0.140 0.000 1.176 82 A CA 2.489 54.593 52.037 0.111 0.000 0.631 82 A CB -0.870 18.126 19.000 -0.007 0.000 0.814 82 A HN 0.401 nan 8.150 nan 0.000 0.446 83 T N -0.350 114.231 114.554 0.044 0.000 2.809 83 T HA -0.052 4.298 4.350 0.000 0.000 0.260 83 T C 1.830 176.546 174.700 0.027 0.000 1.039 83 T CA 1.273 63.392 62.100 0.030 0.000 1.141 83 T CB -0.325 68.533 68.868 -0.016 0.000 0.869 83 T HN 0.321 nan 8.240 nan 0.000 0.437 84 L N 1.320 122.551 121.223 0.014 0.000 2.083 84 L HA -0.077 4.263 4.340 0.000 0.000 0.209 84 L C 2.378 179.293 176.870 0.075 0.000 1.083 84 L CA 1.784 56.637 54.840 0.023 0.000 0.752 84 L CB -1.121 40.936 42.059 -0.004 0.000 0.899 84 L HN 0.184 nan 8.230 nan 0.000 0.433 85 T N -0.295 114.299 114.554 0.066 0.000 2.777 85 T HA -0.162 4.188 4.350 0.000 0.000 0.266 85 T C 1.745 176.412 174.700 -0.055 0.000 1.040 85 T CA 1.550 63.664 62.100 0.023 0.000 1.141 85 T CB -0.360 68.490 68.868 -0.029 0.000 0.868 85 T HN 0.325 nan 8.240 nan 0.000 0.444 86 L N 1.331 122.593 121.223 0.065 0.000 1.976 86 L HA 0.034 4.374 4.340 0.000 0.000 0.209 86 L C 2.231 179.091 176.870 -0.017 0.000 1.071 86 L CA 1.543 56.448 54.840 0.109 0.000 0.746 86 L CB -1.125 41.069 42.059 0.225 0.000 0.890 86 L HN 0.152 nan 8.230 nan 0.000 0.432 87 L N 0.346 121.528 121.223 -0.068 0.000 2.034 87 L HA -0.274 4.066 4.340 0.000 0.000 0.217 87 L C 2.560 179.316 176.870 -0.189 0.000 1.077 87 L CA 2.410 57.129 54.840 -0.201 0.000 0.769 87 L CB -1.321 40.594 42.059 -0.240 0.000 0.890 87 L HN 0.409 nan 8.230 nan 0.000 0.435 88 A N -1.516 121.251 122.820 -0.089 0.000 1.869 88 A HA -0.310 4.010 4.320 0.000 0.000 0.218 88 A C 2.401 179.905 177.584 -0.135 0.000 1.203 88 A CA 2.705 54.668 52.037 -0.122 0.000 0.638 88 A CB -1.289 17.658 19.000 -0.088 0.000 0.831 88 A HN 0.583 nan 8.150 nan 0.000 0.450 89 S N -0.780 114.854 115.700 -0.109 0.000 2.383 89 S HA -0.097 4.373 4.470 0.000 0.000 0.227 89 S C 1.886 176.452 174.600 -0.056 0.000 1.026 89 S CA 1.293 59.439 58.200 -0.090 0.000 0.981 89 S CB -0.467 62.676 63.200 -0.096 0.000 0.818 89 S HN 0.365 nan 8.310 nan 0.000 0.472 90 V N 2.318 122.195 119.914 -0.061 0.000 2.295 90 V HA -0.187 3.933 4.120 0.000 0.000 0.246 90 V C 2.083 178.125 176.094 -0.087 0.000 1.049 90 V CA 1.516 63.781 62.300 -0.058 0.000 1.024 90 V CB -0.737 31.015 31.823 -0.119 0.000 0.648 90 V HN 0.448 nan 8.190 nan 0.000 0.447 91 I N -0.061 120.412 120.570 -0.161 0.000 2.113 91 I HA -0.343 3.827 4.170 0.000 0.000 0.242 91 I C 2.620 178.717 176.117 -0.034 0.000 1.064 91 I CA 1.947 63.186 61.300 -0.102 0.000 1.320 91 I CB -0.508 37.415 38.000 -0.129 0.000 1.028 91 I HN 0.331 nan 8.210 nan 0.000 0.406 92 K N 0.579 120.947 120.400 -0.053 0.000 2.103 92 K HA -0.213 4.107 4.320 0.000 0.000 0.207 92 K C 2.129 178.729 176.600 0.000 0.000 1.048 92 K CA 1.349 57.615 56.287 -0.035 0.000 0.930 92 K CB -0.198 32.267 32.500 -0.060 0.000 0.716 92 K HN 0.307 nan 8.250 nan 0.000 0.444 93 K N 0.759 121.168 120.400 0.014 0.000 2.167 93 K HA 0.038 4.359 4.320 0.000 0.000 0.203 93 K C 1.918 178.579 176.600 0.102 0.000 1.052 93 K CA 0.509 56.826 56.287 0.051 0.000 0.956 93 K CB 0.139 32.688 32.500 0.081 0.000 0.735 93 K HN 0.031 nan 8.250 nan 0.000 0.451 94 L N 0.450 121.745 121.223 0.119 0.000 2.395 94 L HA -0.067 4.273 4.340 0.000 0.000 0.218 94 L C 1.448 178.460 176.870 0.236 0.000 1.130 94 L CA 0.633 55.605 54.840 0.220 0.000 0.826 94 L CB -0.213 41.961 42.059 0.192 0.000 0.941 94 L HN 0.167 nan 8.230 nan 0.000 0.451 95 N N 0.215 118.991 118.700 0.127 0.000 2.244 95 N HA -0.162 4.578 4.740 0.000 0.000 0.183 95 N C 1.612 177.167 175.510 0.075 0.000 1.016 95 N CA 0.849 53.953 53.050 0.090 0.000 0.866 95 N CB 0.050 38.564 38.487 0.046 0.000 0.980 95 N HN 0.196 nan 8.380 nan 0.000 0.430 96 K N 0.031 120.472 120.400 0.068 0.000 2.160 96 K HA -0.136 4.184 4.320 0.000 0.000 0.206 96 K C 1.395 178.020 176.600 0.042 0.000 1.047 96 K CA 1.016 57.333 56.287 0.051 0.000 0.930 96 K CB -0.041 32.491 32.500 0.053 0.000 0.720 96 K HN 0.300 nan 8.250 nan 0.000 0.450 97 I N -0.856 119.748 120.570 0.057 0.000 2.556 97 I HA -0.066 4.105 4.170 0.000 0.000 0.251 97 I C 0.838 176.885 176.117 -0.117 0.000 1.105 97 I CA 0.504 61.798 61.300 -0.009 0.000 1.436 97 I CB 0.327 38.358 38.000 0.052 0.000 1.139 97 I HN 0.088 nan 8.210 nan 0.000 0.438 98 Q N -1.081 118.652 119.800 -0.111 0.000 2.647 98 Q HA 0.160 4.500 4.340 0.000 0.000 0.283 98 Q C -1.250 174.776 176.000 0.044 0.000 0.943 98 Q CA -0.759 54.956 55.803 -0.148 0.000 0.813 98 Q CB 2.099 30.532 28.738 -0.509 0.000 1.477 98 Q HN 0.178 nan 8.270 nan 0.000 0.393 99 H N 0.764 119.845 119.070 0.019 0.000 3.217 99 H HA 0.104 4.661 4.556 0.000 0.000 0.272 99 H C -1.093 174.337 175.328 0.169 0.000 0.929 99 H CA 1.367 57.463 56.048 0.080 0.000 1.425 99 H CB 0.324 30.117 29.762 0.051 0.000 1.505 99 H HN 0.251 nan 8.280 nan 0.000 0.542 100 T N 7.145 121.536 114.554 -0.272 0.000 2.812 100 T HA 0.266 4.616 4.350 0.000 0.000 0.282 100 T C -0.719 173.810 174.700 -0.285 0.000 0.990 100 T CA -0.882 61.148 62.100 -0.116 0.000 0.960 100 T CB 0.944 69.890 68.868 0.129 0.000 0.948 100 T HN 0.751 nan 8.240 nan 0.000 0.438 101 D N 1.429 121.747 120.400 -0.137 0.000 2.614 101 D HA 0.512 5.152 4.640 0.000 0.000 0.264 101 D C 1.064 177.452 176.300 0.147 0.000 1.092 101 D CA -0.953 53.041 54.000 -0.009 0.000 1.071 101 D CB 1.701 42.544 40.800 0.071 0.000 1.443 101 D HN 0.427 nan 8.370 nan 0.000 0.528 102 A N 0.022 122.946 122.820 0.173 0.000 2.015 102 A HA 0.090 4.410 4.320 0.000 0.000 0.219 102 A C 2.110 179.832 177.584 0.230 0.000 1.163 102 A CA 2.004 54.143 52.037 0.170 0.000 0.646 102 A CB -0.967 18.084 19.000 0.086 0.000 0.806 102 A HN 0.649 nan 8.150 nan 0.000 0.448 103 A N -0.086 122.924 122.820 0.317 0.000 1.902 103 A HA -0.167 4.154 4.320 0.000 0.000 0.217 103 A C 2.131 179.785 177.584 0.116 0.000 1.181 103 A CA 1.750 53.966 52.037 0.298 0.000 0.623 103 A CB -0.639 18.495 19.000 0.224 0.000 0.818 103 A HN 0.534 nan 8.150 nan 0.000 0.443 104 M N -2.024 117.587 119.600 0.019 0.000 2.327 104 M HA -0.183 4.297 4.480 0.000 0.000 0.258 104 M C 0.528 176.518 176.300 -0.518 0.000 1.079 104 M CA 1.478 56.633 55.300 -0.241 0.000 1.056 104 M CB -0.371 32.042 32.600 -0.312 0.000 1.387 104 M HN 0.471 nan 8.290 nan 0.000 0.423 105 F N -1.417 118.531 119.950 -0.004 0.000 2.724 105 F HA 0.149 4.676 4.527 0.000 0.000 0.310 105 F C 2.060 177.837 175.800 -0.039 0.000 1.107 105 F CA 0.005 57.984 58.000 -0.034 0.000 1.218 105 F CB -0.210 38.754 39.000 -0.062 0.000 1.042 105 F HN 0.121 nan 8.300 nan 0.000 0.540 106 S N 0.147 115.911 115.700 0.106 0.000 2.393 106 S HA -0.301 4.169 4.470 0.000 0.000 0.234 106 S C 1.848 176.498 174.600 0.083 0.000 1.064 106 S CA 1.985 60.255 58.200 0.117 0.000 1.088 106 S CB -0.305 63.001 63.200 0.178 0.000 0.939 106 S HN 0.360 nan 8.310 nan 0.000 0.448 107 E N 1.000 121.244 120.200 0.072 0.000 2.150 107 E HA 0.008 4.358 4.350 0.000 0.000 0.193 107 E C 2.422 179.059 176.600 0.062 0.000 0.985 107 E CA 1.026 57.462 56.400 0.060 0.000 0.814 107 E CB -0.816 28.911 29.700 0.046 0.000 0.752 107 E HN 0.552 nan 8.360 nan 0.000 0.466 108 V N 1.681 121.649 119.914 0.091 0.000 2.295 108 V HA -0.250 3.870 4.120 0.000 0.000 0.246 108 V C 2.444 178.552 176.094 0.024 0.000 1.049 108 V CA 1.532 63.878 62.300 0.076 0.000 1.024 108 V CB -0.523 31.376 31.823 0.126 0.000 0.648 108 V HN 0.172 nan 8.190 nan 0.000 0.447 109 I N 0.308 120.878 120.570 0.000 0.000 2.208 109 I HA -0.259 3.911 4.170 0.000 0.000 0.245 109 I C 2.252 178.366 176.117 -0.004 0.000 1.097 109 I CA 1.687 62.955 61.300 -0.053 0.000 1.363 109 I CB -0.541 37.342 38.000 -0.194 0.000 1.051 109 I HN 0.314 nan 8.210 nan 0.000 0.413 110 D N 0.836 121.252 120.400 0.027 0.000 2.123 110 D HA -0.151 4.489 4.640 0.000 0.000 0.196 110 D C 2.216 178.528 176.300 0.020 0.000 0.992 110 D CA 1.608 55.631 54.000 0.039 0.000 0.833 110 D CB -0.575 40.254 40.800 0.048 0.000 0.954 110 D HN 0.414 nan 8.370 nan 0.000 0.455 111 G N 0.161 108.969 108.800 0.013 0.000 2.408 111 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 111 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 111 G C 1.713 176.603 174.900 -0.018 0.000 1.156 111 G CA 0.059 45.157 45.100 -0.003 0.000 0.793 111 G HN 0.253 nan 8.290 nan 0.000 0.535 112 I N 1.110 121.669 120.570 -0.018 0.000 2.493 112 I HA -0.106 4.064 4.170 0.000 0.000 0.254 112 I C 2.548 178.650 176.117 -0.024 0.000 1.160 112 I CA 0.848 62.130 61.300 -0.030 0.000 1.445 112 I CB 0.187 38.168 38.000 -0.032 0.000 1.086 112 I HN 0.181 nan 8.210 nan 0.000 0.433 113 V N -1.764 118.146 119.914 -0.007 0.000 3.650 113 V HA 0.410 4.530 4.120 0.000 0.000 0.271 113 V C 1.166 177.264 176.094 0.006 0.000 1.281 113 V CA -0.240 62.064 62.300 0.006 0.000 1.120 113 V CB -1.085 30.755 31.823 0.028 0.000 0.856 113 V HN 0.152 nan 8.190 nan 0.000 0.443 114 A N 0.628 123.447 122.820 -0.002 0.000 2.498 114 A HA 0.407 4.727 4.320 0.000 0.000 0.239 114 A C 0.699 178.277 177.584 -0.011 0.000 1.068 114 A CA 0.576 52.611 52.037 -0.003 0.000 0.766 114 A CB -0.427 18.568 19.000 -0.008 0.000 1.003 114 A HN 0.811 nan 8.150 nan 0.000 0.497 115 E N 0.467 120.664 120.200 -0.006 0.000 2.252 115 E HA -0.185 4.165 4.350 0.000 0.000 0.199 115 E C 0.702 177.301 176.600 -0.001 0.000 1.352 115 E CA 0.912 57.308 56.400 -0.006 0.000 0.682 115 E CB -1.408 28.283 29.700 -0.016 0.000 1.142 115 E HN 0.875 nan 8.360 nan 0.000 0.367 116 E N 0.335 120.539 120.200 0.007 0.000 2.068 116 E HA -0.359 3.991 4.350 0.000 0.000 0.207 116 E C 1.658 178.268 176.600 0.017 0.000 1.032 116 E CA 1.944 58.352 56.400 0.013 0.000 0.839 116 E CB -0.022 29.688 29.700 0.018 0.000 0.758 116 E HN 0.526 nan 8.360 nan 0.000 0.457 117 Q N -0.089 119.719 119.800 0.014 0.000 2.112 117 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 117 Q C 2.263 178.278 176.000 0.024 0.000 0.987 117 Q CA 1.603 57.416 55.803 0.017 0.000 0.858 117 Q CB 0.000 28.746 28.738 0.012 0.000 0.905 117 Q HN 0.373 nan 8.270 nan 0.000 0.420 118 Q N -0.721 119.091 119.800 0.019 0.000 2.084 118 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 118 Q C 2.169 178.199 176.000 0.050 0.000 0.978 118 Q CA 1.532 57.351 55.803 0.026 0.000 0.844 118 Q CB 0.078 28.816 28.738 -0.000 0.000 0.898 118 Q HN 0.249 nan 8.270 nan 0.000 0.426 119 V N 1.018 120.952 119.914 0.034 0.000 2.283 119 V HA -0.238 3.882 4.120 0.000 0.000 0.243 119 V C 2.183 178.345 176.094 0.112 0.000 1.039 119 V CA 1.454 63.785 62.300 0.053 0.000 1.016 119 V CB -0.478 31.353 31.823 0.014 0.000 0.650 119 V HN 0.330 nan 8.190 nan 0.000 0.449 120 I N 1.057 121.667 120.570 0.067 0.000 2.194 120 I HA -0.237 3.933 4.170 0.000 0.000 0.246 120 I C 2.628 178.779 176.117 0.056 0.000 1.093 120 I CA 1.863 63.194 61.300 0.052 0.000 1.355 120 I CB -1.026 36.992 38.000 0.030 0.000 1.046 120 I HN 0.436 nan 8.210 nan 0.000 0.413 121 G N 0.592 109.431 108.800 0.066 0.000 2.469 121 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 121 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 121 G C 1.607 176.558 174.900 0.084 0.000 1.150 121 G CA 0.775 45.911 45.100 0.059 0.000 0.763 121 G HN 0.403 nan 8.290 nan 0.000 0.561 122 F N 0.917 120.850 119.950 -0.030 0.000 2.206 122 F HA 0.184 4.711 4.527 0.000 0.000 0.298 122 F C 2.367 178.139 175.800 -0.046 0.000 1.090 122 F CA 0.725 58.705 58.000 -0.034 0.000 1.323 122 F CB -0.016 38.967 39.000 -0.029 0.000 1.028 122 F HN 0.090 nan 8.300 nan 0.000 0.492 123 I N -0.064 120.522 120.570 0.026 0.000 2.252 123 I HA -0.255 3.915 4.170 0.000 0.000 0.245 123 I C 2.246 178.259 176.117 -0.172 0.000 1.102 123 I CA 0.954 62.202 61.300 -0.088 0.000 1.385 123 I CB -0.340 37.667 38.000 0.013 0.000 1.064 123 I HN 0.225 nan 8.210 nan 0.000 0.414 124 Q N 0.349 120.083 119.800 -0.109 0.000 2.063 124 Q HA -0.127 4.213 4.340 0.000 0.000 0.194 124 Q C 2.170 178.088 176.000 -0.137 0.000 0.974 124 Q CA 1.129 56.870 55.803 -0.102 0.000 0.827 124 Q CB -0.432 28.273 28.738 -0.055 0.000 0.902 124 Q HN 0.370 nan 8.270 nan 0.000 0.462 125 K N 0.895 121.225 120.400 -0.117 0.000 2.025 125 K HA -0.072 4.248 4.320 0.000 0.000 0.207 125 K C 1.327 177.816 176.600 -0.186 0.000 1.049 125 K CA 1.113 57.331 56.287 -0.116 0.000 0.933 125 K CB 0.226 32.689 32.500 -0.063 0.000 0.714 125 K HN -0.064 nan 8.250 nan 0.000 0.438 126 K N -0.679 119.545 120.400 -0.294 0.000 2.438 126 K HA 0.081 4.401 4.320 0.000 0.000 0.205 126 K C 1.159 177.339 176.600 -0.700 0.000 1.033 126 K CA -0.268 55.794 56.287 -0.374 0.000 1.089 126 K CB 0.619 33.000 32.500 -0.198 0.000 0.857 126 K HN 0.161 nan 8.250 nan 0.000 0.522 127 c N 1.869 120.002 118.600 -0.778 0.000 2.495 127 c HA 0.117 4.687 4.570 0.000 0.000 0.275 127 c C 0.629 174.290 174.090 -0.714 0.000 1.392 127 c CA 0.403 56.153 56.329 -0.964 0.000 1.766 127 c CB -0.327 41.740 42.510 -0.739 0.000 1.933 127 c HN 0.231 nan 8.230 nan 0.000 0.519 128 K N 0.000 119.985 120.400 -0.692 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 55.696 56.287 -0.985 0.000 0.838 128 K CB 0.000 31.937 32.500 -0.939 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543