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 1y6m_1_L DATA FIRST_RESID 12 DATA SEQUENCE cXXXXDNFPQ MLRDLRDAFS RVKTFFQTKD EVDNLLLKES LLEDFKGYLG DATA SEQUENCE cQALSEMIQF YLEEVMPQAE NQDPEAKDHV NSLGENLKTL RLRLRRcHRF DATA SEQUENCE LPcENKSKAV EQIKNAFNKL QEKGIYKAMS EFDIFINYIE AYMTIK 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 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.087 174.090 -0.005 0.000 1.270 12 c CA 0.000 56.331 56.329 0.004 0.000 1.963 12 c CB 0.000 42.513 42.510 0.005 0.000 2.134 18 N N 0.094 118.794 118.700 0.001 0.000 2.622 18 N HA 0.138 4.884 4.740 0.009 0.000 0.293 18 N C 0.273 175.808 175.510 0.042 0.000 1.788 18 N CA -0.089 52.970 53.050 0.015 0.000 0.860 18 N CB 1.467 39.947 38.487 -0.012 0.000 1.388 18 N HN -0.054 nan 8.380 nan 0.000 0.496 19 F N 2.839 122.721 119.950 -0.113 0.000 2.088 19 F HA -0.191 4.341 4.527 0.008 0.000 0.296 19 F C -0.802 174.946 175.800 -0.087 0.000 1.161 19 F CA 1.875 59.796 58.000 -0.132 0.000 1.236 19 F CB -1.463 37.464 39.000 -0.123 0.000 0.936 19 F HN 0.110 nan 8.300 nan 0.000 0.528 20 P HA -0.262 nan 4.420 nan 0.000 0.205 20 P C 1.560 178.694 177.300 -0.277 0.000 1.164 20 P CA 2.420 65.237 63.100 -0.472 0.000 0.938 20 P CB -0.311 31.248 31.700 -0.234 0.000 0.777 21 Q N -0.565 119.145 119.800 -0.150 0.000 2.045 21 Q HA -0.258 4.087 4.340 0.009 0.000 0.215 21 Q C 2.137 178.075 176.000 -0.102 0.000 1.026 21 Q CA 2.376 58.117 55.803 -0.103 0.000 0.885 21 Q CB -1.247 27.453 28.738 -0.063 0.000 0.984 21 Q HN 0.163 nan 8.270 nan 0.000 0.414 22 M N -0.644 118.902 119.600 -0.089 0.000 2.255 22 M HA -0.234 4.252 4.480 0.009 0.000 0.259 22 M C 2.119 178.365 176.300 -0.090 0.000 1.071 22 M CA 1.226 56.481 55.300 -0.074 0.000 1.074 22 M CB -0.475 32.092 32.600 -0.056 0.000 1.384 22 M HN 0.298 nan 8.290 nan 0.000 0.415 23 L N -0.506 120.636 121.223 -0.136 0.000 1.976 23 L HA -0.247 4.099 4.340 0.009 0.000 0.209 23 L C 2.801 179.609 176.870 -0.103 0.000 1.071 23 L CA 1.513 56.271 54.840 -0.136 0.000 0.746 23 L CB -0.602 41.325 42.059 -0.219 0.000 0.890 23 L HN 0.297 nan 8.230 nan 0.000 0.432 24 R N 0.293 120.728 120.500 -0.109 0.000 2.097 24 R HA -0.236 4.109 4.340 0.009 0.000 0.236 24 R C 1.857 178.125 176.300 -0.053 0.000 1.135 24 R CA 2.419 58.474 56.100 -0.074 0.000 0.934 24 R CB -0.449 29.805 30.300 -0.076 0.000 0.846 24 R HN 0.348 nan 8.270 nan 0.000 0.431 25 D N 0.502 120.868 120.400 -0.056 0.000 2.254 25 D HA -0.209 4.437 4.640 0.009 0.000 0.201 25 D C 1.653 177.930 176.300 -0.039 0.000 0.998 25 D CA 0.928 54.902 54.000 -0.044 0.000 0.885 25 D CB -0.136 40.638 40.800 -0.044 0.000 0.915 25 D HN 0.197 nan 8.370 nan 0.000 0.460 26 L N 0.418 121.614 121.223 -0.046 0.000 2.102 26 L HA 0.041 4.386 4.340 0.009 0.000 0.202 26 L C 2.081 178.942 176.870 -0.016 0.000 1.076 26 L CA 1.395 56.208 54.840 -0.045 0.000 0.761 26 L CB -0.217 41.800 42.059 -0.071 0.000 0.921 26 L HN -0.146 nan 8.230 nan 0.000 0.444 27 R N -0.401 120.094 120.500 -0.009 0.000 2.120 27 R HA -0.139 4.207 4.340 0.009 0.000 0.234 27 R C 1.768 178.126 176.300 0.098 0.000 1.123 27 R CA 1.298 57.434 56.100 0.060 0.000 0.975 27 R CB -0.571 29.750 30.300 0.035 0.000 0.866 27 R HN 0.423 nan 8.270 nan 0.000 0.446 28 D N 1.146 121.564 120.400 0.029 0.000 2.097 28 D HA -0.123 4.523 4.640 0.009 0.000 0.195 28 D C 1.838 178.138 176.300 -0.000 0.000 0.989 28 D CA 1.551 55.555 54.000 0.005 0.000 0.827 28 D CB -0.206 40.581 40.800 -0.022 0.000 0.966 28 D HN 0.227 nan 8.370 nan 0.000 0.456 29 A N -0.107 122.715 122.820 0.004 0.000 2.070 29 A HA -0.168 4.157 4.320 0.009 0.000 0.220 29 A C 1.900 179.522 177.584 0.064 0.000 1.159 29 A CA 0.802 52.829 52.037 -0.017 0.000 0.656 29 A CB -0.627 18.364 19.000 -0.014 0.000 0.800 29 A HN 0.220 nan 8.150 nan 0.000 0.453 30 F N 1.226 121.139 119.950 -0.062 0.000 2.317 30 F HA -0.027 4.507 4.527 0.011 0.000 0.293 30 F C 2.624 178.426 175.800 0.003 0.000 1.085 30 F CA 1.208 59.194 58.000 -0.024 0.000 1.390 30 F CB -0.478 38.500 39.000 -0.036 0.000 1.077 30 F HN 0.278 nan 8.300 nan 0.000 0.517 31 S N 0.529 116.198 115.700 -0.052 0.000 2.400 31 S HA -0.233 4.243 4.470 0.009 0.000 0.232 31 S C 1.861 176.374 174.600 -0.145 0.000 1.025 31 S CA 1.119 59.236 58.200 -0.137 0.000 0.993 31 S CB -0.840 62.332 63.200 -0.046 0.000 0.808 31 S HN 0.486 nan 8.310 nan 0.000 0.478 32 R N 0.924 121.355 120.500 -0.115 0.000 2.328 32 R HA 0.171 4.517 4.340 0.009 0.000 0.200 32 R C 1.355 177.639 176.300 -0.026 0.000 0.983 32 R CA 0.824 56.870 56.100 -0.090 0.000 1.062 32 R CB -0.125 30.032 30.300 -0.239 0.000 0.956 32 R HN 0.631 nan 8.270 nan 0.000 0.479 33 V N -5.380 114.471 119.914 -0.105 0.000 3.264 33 V HA 0.099 4.225 4.120 0.009 0.000 0.262 33 V C 1.765 177.785 176.094 -0.123 0.000 1.616 33 V CA -0.251 62.034 62.300 -0.026 0.000 1.033 33 V CB 0.075 32.001 31.823 0.171 0.000 0.865 33 V HN -0.049 nan 8.190 nan 0.000 0.420 34 K N 1.295 121.370 120.400 -0.543 0.000 2.117 34 K HA -0.291 4.035 4.320 0.009 0.000 0.215 34 K C 1.925 178.432 176.600 -0.154 0.000 1.053 34 K CA 3.019 58.914 56.287 -0.654 0.000 0.935 34 K CB -0.550 31.587 32.500 -0.604 0.000 0.719 34 K HN 0.671 nan 8.250 nan 0.000 0.460 35 T N 0.394 114.892 114.554 -0.093 0.000 2.542 35 T HA -0.158 4.198 4.350 0.009 0.000 0.257 35 T C 1.371 176.075 174.700 0.008 0.000 1.111 35 T CA 1.428 63.512 62.100 -0.028 0.000 1.203 35 T CB -0.666 68.184 68.868 -0.031 0.000 0.866 35 T HN 0.398 nan 8.240 nan 0.000 0.399 36 F N 0.683 120.512 119.950 -0.201 0.000 2.118 36 F HA -0.318 4.215 4.527 0.010 0.000 0.297 36 F C 1.575 177.142 175.800 -0.389 0.000 1.061 36 F CA 1.668 59.462 58.000 -0.344 0.000 1.268 36 F CB -0.292 38.388 39.000 -0.532 0.000 1.019 36 F HN 0.154 nan 8.300 nan 0.000 0.492 37 F N -0.639 119.479 119.950 0.279 0.000 2.437 37 F HA 0.026 4.560 4.527 0.012 0.000 0.288 37 F C 2.324 178.187 175.800 0.105 0.000 1.085 37 F CA 0.644 58.773 58.000 0.215 0.000 1.430 37 F CB -0.953 38.183 39.000 0.227 0.000 1.120 37 F HN -0.111 nan 8.300 nan 0.000 0.556 38 Q N -0.360 119.577 119.800 0.228 0.000 2.297 38 Q HA -0.102 4.244 4.340 0.009 0.000 0.204 38 Q C 1.922 177.964 176.000 0.071 0.000 0.962 38 Q CA 1.530 57.417 55.803 0.140 0.000 0.879 38 Q CB -0.506 28.289 28.738 0.095 0.000 0.947 38 Q HN 0.339 nan 8.270 nan 0.000 0.462 39 T N 1.353 115.921 114.554 0.024 0.000 2.643 39 T HA -0.152 4.204 4.350 0.009 0.000 0.264 39 T C 1.666 176.356 174.700 -0.016 0.000 1.045 39 T CA 1.490 63.571 62.100 -0.032 0.000 1.155 39 T CB -0.013 68.783 68.868 -0.120 0.000 0.863 39 T HN 0.122 nan 8.240 nan 0.000 0.420 40 K N 1.296 121.694 120.400 -0.004 0.000 2.002 40 K HA -0.016 4.310 4.320 0.009 0.000 0.209 40 K C 0.896 177.529 176.600 0.055 0.000 1.048 40 K CA 0.547 56.846 56.287 0.020 0.000 0.930 40 K CB -0.580 31.954 32.500 0.057 0.000 0.714 40 K HN 0.212 nan 8.250 nan 0.000 0.438 41 D N 0.536 120.992 120.400 0.093 0.000 2.661 41 D HA -0.117 4.529 4.640 0.009 0.000 0.244 41 D C 0.736 177.069 176.300 0.055 0.000 1.196 41 D CA 0.510 54.562 54.000 0.087 0.000 0.881 41 D CB 0.549 41.413 40.800 0.107 0.000 1.141 41 D HN 0.222 nan 8.370 nan 0.000 0.530 42 E N 2.636 122.863 120.200 0.046 0.000 2.192 42 E HA 0.075 4.431 4.350 0.009 0.000 0.196 42 E C 0.031 176.649 176.600 0.030 0.000 0.922 42 E CA -0.026 56.393 56.400 0.032 0.000 0.924 42 E CB 0.205 29.920 29.700 0.024 0.000 0.911 42 E HN 0.282 nan 8.360 nan 0.000 0.478 43 V N 2.699 122.632 119.914 0.032 0.000 2.843 43 V HA 0.074 4.200 4.120 0.009 0.000 0.305 43 V C -0.151 175.962 176.094 0.032 0.000 1.065 43 V CA 0.462 62.779 62.300 0.028 0.000 1.116 43 V CB 1.014 32.854 31.823 0.028 0.000 0.968 43 V HN 0.265 nan 8.190 nan 0.000 0.487 44 D N 3.026 123.442 120.400 0.028 0.000 2.943 44 D HA 0.191 4.836 4.640 0.009 0.000 0.347 44 D C -0.421 175.895 176.300 0.025 0.000 1.305 44 D CA -0.174 53.843 54.000 0.030 0.000 0.870 44 D CB 0.406 41.223 40.800 0.027 0.000 1.081 44 D HN 0.754 nan 8.370 nan 0.000 0.492 45 N N 0.472 119.188 118.700 0.026 0.000 2.370 45 N HA 0.225 4.971 4.740 0.009 0.000 0.303 45 N C -0.270 175.254 175.510 0.023 0.000 1.103 45 N CA -0.810 52.252 53.050 0.020 0.000 0.848 45 N CB 2.280 40.777 38.487 0.017 0.000 1.235 45 N HN -0.019 nan 8.380 nan 0.000 0.496 46 L N 1.705 122.938 121.223 0.017 0.000 2.433 46 L HA 0.146 4.491 4.340 0.009 0.000 0.275 46 L C 1.086 177.964 176.870 0.013 0.000 1.128 46 L CA 0.015 54.864 54.840 0.015 0.000 0.875 46 L CB -0.162 41.901 42.059 0.005 0.000 1.171 46 L HN 0.720 nan 8.230 nan 0.000 0.463 47 L N 4.503 125.739 121.223 0.023 0.000 2.034 47 L HA 0.024 4.370 4.340 0.009 0.000 0.203 47 L C 0.965 177.838 176.870 0.005 0.000 1.074 47 L CA 0.541 55.393 54.840 0.021 0.000 0.748 47 L CB 0.082 42.169 42.059 0.047 0.000 0.905 47 L HN 0.535 nan 8.230 nan 0.000 0.439 48 L N 2.351 123.581 121.223 0.011 0.000 2.388 48 L HA -0.011 4.334 4.340 0.009 0.000 0.252 48 L C 0.156 177.000 176.870 -0.044 0.000 1.357 48 L CA -0.226 54.604 54.840 -0.018 0.000 1.214 48 L CB -0.822 41.230 42.059 -0.012 0.000 1.392 48 L HN 0.111 nan 8.230 nan 0.000 0.432 49 K N 1.392 121.768 120.400 -0.040 0.000 2.518 49 K HA -0.115 4.211 4.320 0.009 0.000 0.276 49 K C 1.394 177.958 176.600 -0.061 0.000 0.974 49 K CA 0.220 56.483 56.287 -0.040 0.000 0.986 49 K CB 0.443 32.924 32.500 -0.032 0.000 0.901 49 K HN 0.224 nan 8.250 nan 0.000 0.497 50 E N 1.798 121.967 120.200 -0.052 0.000 2.455 50 E HA -0.188 4.167 4.350 0.009 0.000 0.202 50 E C 0.915 177.477 176.600 -0.062 0.000 1.045 50 E CA 1.262 57.625 56.400 -0.063 0.000 0.872 50 E CB 0.043 29.718 29.700 -0.041 0.000 0.792 50 E HN 0.650 nan 8.360 nan 0.000 0.542 51 S N -0.097 115.572 115.700 -0.051 0.000 2.402 51 S HA -0.158 4.317 4.470 0.009 0.000 0.229 51 S C 2.018 176.594 174.600 -0.041 0.000 1.021 51 S CA 0.791 58.969 58.200 -0.037 0.000 0.974 51 S CB -0.293 62.892 63.200 -0.026 0.000 0.800 51 S HN 0.274 nan 8.310 nan 0.000 0.484 52 L N 1.192 122.367 121.223 -0.080 0.000 2.056 52 L HA 0.201 4.547 4.340 0.009 0.000 0.207 52 L C 2.214 178.970 176.870 -0.191 0.000 1.078 52 L CA 1.529 56.301 54.840 -0.114 0.000 0.749 52 L CB -1.010 40.923 42.059 -0.211 0.000 0.901 52 L HN 0.473 nan 8.230 nan 0.000 0.433 53 L N -0.836 120.244 121.223 -0.237 0.000 2.450 53 L HA -0.118 4.228 4.340 0.009 0.000 0.224 53 L C 2.125 178.993 176.870 -0.003 0.000 1.149 53 L CA 1.496 56.228 54.840 -0.179 0.000 0.816 53 L CB -0.629 41.353 42.059 -0.128 0.000 0.932 53 L HN 0.287 nan 8.230 nan 0.000 0.449 54 E N -0.402 119.795 120.200 -0.004 0.000 2.102 54 E HA -0.106 4.249 4.350 0.009 0.000 0.190 54 E C 1.718 178.332 176.600 0.023 0.000 0.971 54 E CA 1.010 57.412 56.400 0.003 0.000 0.821 54 E CB -0.151 29.538 29.700 -0.019 0.000 0.777 54 E HN 0.526 nan 8.360 nan 0.000 0.460 55 D N -0.056 120.393 120.400 0.081 0.000 2.264 55 D HA -0.088 4.558 4.640 0.009 0.000 0.208 55 D C 1.381 177.794 176.300 0.189 0.000 0.966 55 D CA 0.488 54.547 54.000 0.100 0.000 0.864 55 D CB -0.119 40.774 40.800 0.155 0.000 0.933 55 D HN 0.064 nan 8.370 nan 0.000 0.499 56 F N 0.882 120.806 119.950 -0.043 0.000 2.234 56 F HA 0.096 4.630 4.527 0.011 0.000 0.296 56 F C 1.795 177.570 175.800 -0.043 0.000 1.089 56 F CA 0.816 58.803 58.000 -0.022 0.000 1.343 56 F CB -0.129 38.873 39.000 0.004 0.000 1.040 56 F HN -0.142 nan 8.300 nan 0.000 0.498 57 K N -0.090 120.385 120.400 0.126 0.000 2.476 57 K HA 0.216 4.541 4.320 0.009 0.000 0.196 57 K C 0.928 177.484 176.600 -0.074 0.000 1.025 57 K CA 0.097 56.399 56.287 0.025 0.000 1.138 57 K CB -0.196 32.314 32.500 0.017 0.000 0.860 57 K HN 0.220 nan 8.250 nan 0.000 0.515 58 G N -0.341 108.379 108.800 -0.132 0.000 3.016 58 G HA2 0.195 4.160 3.960 0.009 0.000 0.270 58 G HA3 0.195 4.160 3.960 0.009 0.000 0.270 58 G C 0.185 174.922 174.900 -0.272 0.000 1.352 58 G CA -0.642 44.244 45.100 -0.357 0.000 1.060 58 G HN 0.151 nan 8.290 nan 0.000 0.538 59 Y N -1.402 118.896 120.300 -0.003 0.000 2.516 59 Y HA 0.291 4.845 4.550 0.007 0.000 0.291 59 Y C 1.951 177.841 175.900 -0.017 0.000 1.131 59 Y CA 0.073 58.165 58.100 -0.014 0.000 1.281 59 Y CB -0.516 37.939 38.460 -0.008 0.000 1.013 59 Y HN 0.138 nan 8.280 nan 0.000 0.554 60 L N 0.709 122.092 121.223 0.267 0.000 2.591 60 L HA 0.201 4.547 4.340 0.009 0.000 0.228 60 L C 2.356 179.238 176.870 0.020 0.000 1.133 60 L CA 0.490 55.439 54.840 0.182 0.000 0.880 60 L CB -0.578 41.596 42.059 0.192 0.000 1.033 60 L HN 0.471 nan 8.230 nan 0.000 0.450 61 G N -0.086 108.688 108.800 -0.043 0.000 2.505 61 G HA2 -0.373 3.592 3.960 0.009 0.000 0.220 61 G HA3 -0.373 3.592 3.960 0.009 0.000 0.220 61 G C 1.723 176.468 174.900 -0.258 0.000 1.145 61 G CA 1.196 46.197 45.100 -0.166 0.000 0.761 61 G HN 0.485 nan 8.290 nan 0.000 0.571 62 c N -0.394 118.129 118.600 -0.128 0.000 2.457 62 c HA 0.044 4.620 4.570 0.009 0.000 0.278 62 c C 2.961 176.997 174.090 -0.090 0.000 1.309 62 c CA 1.371 57.636 56.329 -0.107 0.000 1.735 62 c CB -0.703 41.784 42.510 -0.038 0.000 1.992 62 c HN 0.455 nan 8.230 nan 0.000 0.493 63 Q N 1.033 120.804 119.800 -0.049 0.000 2.046 63 Q HA -0.032 4.314 4.340 0.009 0.000 0.200 63 Q C 2.555 178.541 176.000 -0.024 0.000 0.975 63 Q CA 1.944 57.738 55.803 -0.014 0.000 0.836 63 Q CB -1.148 27.604 28.738 0.023 0.000 0.896 63 Q HN 0.748 nan 8.270 nan 0.000 0.428 64 A N 1.425 124.214 122.820 -0.051 0.000 1.859 64 A HA -0.207 4.119 4.320 0.009 0.000 0.217 64 A C 2.137 179.706 177.584 -0.025 0.000 1.198 64 A CA 1.836 53.883 52.037 0.017 0.000 0.629 64 A CB -0.929 18.121 19.000 0.083 0.000 0.830 64 A HN 0.352 nan 8.150 nan 0.000 0.446 65 L N -0.052 120.929 121.223 -0.402 0.000 2.042 65 L HA -0.103 4.243 4.340 0.009 0.000 0.210 65 L C 2.505 179.372 176.870 -0.004 0.000 1.076 65 L CA 2.823 57.502 54.840 -0.268 0.000 0.749 65 L CB -1.071 40.723 42.059 -0.441 0.000 0.893 65 L HN 0.362 nan 8.230 nan 0.000 0.432 66 S N -1.045 114.642 115.700 -0.021 0.000 2.387 66 S HA -0.147 4.328 4.470 0.009 0.000 0.226 66 S C 1.833 176.476 174.600 0.071 0.000 1.026 66 S CA 1.202 59.420 58.200 0.031 0.000 0.972 66 S CB -0.267 62.943 63.200 0.016 0.000 0.814 66 S HN 0.657 nan 8.310 nan 0.000 0.477 67 E N 0.044 120.287 120.200 0.071 0.000 2.152 67 E HA -0.071 4.285 4.350 0.009 0.000 0.192 67 E C 2.052 178.746 176.600 0.157 0.000 0.983 67 E CA 0.899 57.352 56.400 0.089 0.000 0.818 67 E CB -0.089 29.645 29.700 0.057 0.000 0.758 67 E HN 0.436 nan 8.360 nan 0.000 0.467 68 M N 0.409 120.137 119.600 0.213 0.000 2.077 68 M HA -0.085 4.400 4.480 0.009 0.000 0.261 68 M C 2.340 178.859 176.300 0.365 0.000 1.070 68 M CA 1.279 56.781 55.300 0.337 0.000 1.125 68 M CB -0.699 32.154 32.600 0.422 0.000 1.339 68 M HN 0.134 nan 8.290 nan 0.000 0.409 69 I N -0.161 120.565 120.570 0.260 0.000 2.208 69 I HA -0.358 3.817 4.170 0.009 0.000 0.245 69 I C 2.441 178.668 176.117 0.183 0.000 1.097 69 I CA 1.338 62.763 61.300 0.208 0.000 1.363 69 I CB -0.510 37.562 38.000 0.121 0.000 1.051 69 I HN 0.438 nan 8.210 nan 0.000 0.413 70 Q N -0.184 119.712 119.800 0.160 0.000 2.135 70 Q HA -0.253 4.093 4.340 0.009 0.000 0.204 70 Q C 2.192 178.298 176.000 0.176 0.000 0.981 70 Q CA 1.795 57.679 55.803 0.134 0.000 0.856 70 Q CB -0.208 28.597 28.738 0.112 0.000 0.902 70 Q HN 0.449 nan 8.270 nan 0.000 0.425 71 F N -0.153 119.808 119.950 0.019 0.000 2.113 71 F HA -0.208 4.321 4.527 0.003 0.000 0.297 71 F C 1.613 177.352 175.800 -0.101 0.000 1.103 71 F CA 1.284 59.243 58.000 -0.067 0.000 1.248 71 F CB -0.532 38.387 39.000 -0.136 0.000 0.999 71 F HN 0.016 nan 8.300 nan 0.000 0.475 72 Y N 0.040 120.228 120.300 -0.187 0.000 2.439 72 Y HA -0.034 4.521 4.550 0.008 0.000 0.292 72 Y C 2.063 177.844 175.900 -0.198 0.000 1.130 72 Y CA 1.185 59.097 58.100 -0.314 0.000 1.254 72 Y CB -0.295 38.060 38.460 -0.175 0.000 1.000 72 Y HN 0.086 nan 8.280 nan 0.000 0.554 73 L N -1.482 119.768 121.223 0.045 0.000 2.590 73 L HA 0.073 4.418 4.340 0.009 0.000 0.227 73 L C 1.569 178.439 176.870 -0.001 0.000 1.099 73 L CA 0.479 55.334 54.840 0.024 0.000 0.872 73 L CB 0.167 42.250 42.059 0.040 0.000 1.088 73 L HN 0.107 nan 8.230 nan 0.000 0.479 74 E N -0.510 119.683 120.200 -0.011 0.000 2.306 74 E HA 0.006 4.361 4.350 0.009 0.000 0.201 74 E C 1.268 177.853 176.600 -0.024 0.000 0.874 74 E CA 0.210 56.610 56.400 -0.001 0.000 0.972 74 E CB 0.617 30.338 29.700 0.034 0.000 0.957 74 E HN 0.391 nan 8.360 nan 0.000 0.492 75 E N 0.444 120.599 120.200 -0.075 0.000 2.062 75 E HA -0.012 4.343 4.350 0.009 0.000 0.196 75 E C 2.097 178.569 176.600 -0.213 0.000 0.949 75 E CA 0.399 56.744 56.400 -0.092 0.000 0.889 75 E CB 0.174 29.888 29.700 0.023 0.000 0.928 75 E HN -0.110 nan 8.360 nan 0.000 0.476 76 V N 2.139 121.746 119.914 -0.512 0.000 2.239 76 V HA -0.410 3.715 4.120 0.009 0.000 0.246 76 V C 2.439 178.413 176.094 -0.201 0.000 1.037 76 V CA 2.335 64.356 62.300 -0.465 0.000 1.012 76 V CB -0.763 30.578 31.823 -0.803 0.000 0.650 76 V HN 0.338 nan 8.190 nan 0.000 0.467 77 M N -0.301 119.223 119.600 -0.128 0.000 2.110 77 M HA -0.178 4.308 4.480 0.009 0.000 0.257 77 M C 0.186 176.467 176.300 -0.032 0.000 1.071 77 M CA 2.751 58.018 55.300 -0.055 0.000 1.096 77 M CB -1.885 30.706 32.600 -0.016 0.000 1.300 77 M HN 0.276 nan 8.290 nan 0.000 0.411 78 P HA -0.225 nan 4.420 nan 0.000 0.216 78 P C 1.165 178.463 177.300 -0.003 0.000 1.167 78 P CA 1.554 64.647 63.100 -0.013 0.000 0.914 78 P CB -0.189 31.502 31.700 -0.016 0.000 0.793 79 Q N -1.610 118.181 119.800 -0.014 0.000 2.364 79 Q HA -0.105 4.240 4.340 0.009 0.000 0.209 79 Q C 1.896 177.914 176.000 0.029 0.000 0.977 79 Q CA 1.270 57.076 55.803 0.005 0.000 0.885 79 Q CB -0.371 28.365 28.738 -0.004 0.000 0.941 79 Q HN 0.251 nan 8.270 nan 0.000 0.464 80 A N 1.042 123.879 122.820 0.028 0.000 1.884 80 A HA -0.096 4.230 4.320 0.009 0.000 0.212 80 A C 1.681 179.327 177.584 0.102 0.000 1.265 80 A CA 0.531 52.620 52.037 0.086 0.000 0.626 80 A CB -0.333 18.698 19.000 0.052 0.000 0.943 80 A HN 0.226 nan 8.150 nan 0.000 0.466 81 E N 0.198 120.440 120.200 0.071 0.000 2.233 81 E HA -0.307 4.049 4.350 0.009 0.000 0.210 81 E C 1.855 178.477 176.600 0.036 0.000 1.046 81 E CA 1.750 58.180 56.400 0.049 0.000 0.844 81 E CB -0.365 29.353 29.700 0.030 0.000 0.741 81 E HN 0.782 nan 8.360 nan 0.000 0.465 82 N N 0.104 118.829 118.700 0.041 0.000 2.220 82 N HA -0.189 4.557 4.740 0.009 0.000 0.182 82 N C 2.087 177.629 175.510 0.054 0.000 1.023 82 N CA 0.599 53.672 53.050 0.037 0.000 0.856 82 N CB 0.039 38.544 38.487 0.030 0.000 0.997 82 N HN 0.129 nan 8.380 nan 0.000 0.429 83 Q N 0.361 120.206 119.800 0.074 0.000 2.047 83 Q HA -0.168 4.177 4.340 0.009 0.000 0.211 83 Q C -0.356 175.715 176.000 0.119 0.000 1.005 83 Q CA 1.705 57.566 55.803 0.097 0.000 0.866 83 Q CB -0.013 28.799 28.738 0.123 0.000 0.938 83 Q HN 0.382 nan 8.270 nan 0.000 0.414 84 D N -0.125 120.367 120.400 0.154 0.000 2.540 84 D HA 0.162 4.808 4.640 0.009 0.000 0.251 84 D C -2.051 174.292 176.300 0.072 0.000 1.159 84 D CA -1.488 52.626 54.000 0.190 0.000 0.974 84 D CB 1.233 42.263 40.800 0.384 0.000 0.996 84 D HN 0.182 nan 8.370 nan 0.000 0.512 85 P HA -0.247 nan 4.420 nan 0.000 0.219 85 P C 1.010 178.285 177.300 -0.041 0.000 1.158 85 P CA 1.482 64.586 63.100 0.008 0.000 0.895 85 P CB 0.341 32.053 31.700 0.020 0.000 0.792 86 E N -0.871 119.326 120.200 -0.005 0.000 2.333 86 E HA -0.145 4.210 4.350 0.009 0.000 0.200 86 E C 1.859 178.300 176.600 -0.265 0.000 1.010 86 E CA 1.408 57.780 56.400 -0.046 0.000 0.841 86 E CB -0.831 28.944 29.700 0.125 0.000 0.757 86 E HN 0.305 nan 8.360 nan 0.000 0.508 87 A N 0.494 123.039 122.820 -0.460 0.000 2.147 87 A HA 0.033 4.358 4.320 0.009 0.000 0.211 87 A C 1.858 179.295 177.584 -0.245 0.000 1.160 87 A CA 0.485 52.125 52.037 -0.662 0.000 0.781 87 A CB -0.149 18.212 19.000 -1.065 0.000 0.842 87 A HN 0.104 nan 8.150 nan 0.000 0.475 88 K N 0.505 120.821 120.400 -0.140 0.000 2.044 88 K HA -0.348 3.978 4.320 0.009 0.000 0.224 88 K C 1.761 178.343 176.600 -0.030 0.000 1.056 88 K CA 2.472 58.727 56.287 -0.052 0.000 0.962 88 K CB -0.378 32.098 32.500 -0.040 0.000 0.730 88 K HN 0.419 nan 8.250 nan 0.000 0.453 89 D N -0.785 119.579 120.400 -0.061 0.000 2.158 89 D HA -0.194 4.452 4.640 0.009 0.000 0.197 89 D C 1.611 177.973 176.300 0.104 0.000 0.995 89 D CA 1.774 55.762 54.000 -0.020 0.000 0.846 89 D CB -0.034 40.710 40.800 -0.094 0.000 0.941 89 D HN 0.508 nan 8.370 nan 0.000 0.456 90 H N -1.639 117.399 119.070 -0.053 0.000 2.497 90 H HA 0.116 4.677 4.556 0.009 0.000 0.282 90 H C 2.091 177.428 175.328 0.015 0.000 1.003 90 H CA 0.295 56.327 56.048 -0.027 0.000 1.307 90 H CB 0.728 30.460 29.762 -0.050 0.000 1.437 90 H HN 0.029 nan 8.280 nan 0.000 0.544 91 V N 1.247 121.251 119.914 0.150 0.000 2.427 91 V HA -0.243 3.883 4.120 0.009 0.000 0.248 91 V C 2.197 178.335 176.094 0.074 0.000 1.051 91 V CA 1.390 63.770 62.300 0.133 0.000 1.048 91 V CB -0.340 31.561 31.823 0.130 0.000 0.666 91 V HN 0.524 nan 8.190 nan 0.000 0.456 92 N N 0.269 119.006 118.700 0.062 0.000 2.120 92 N HA -0.142 4.604 4.740 0.009 0.000 0.188 92 N C 2.057 177.588 175.510 0.035 0.000 1.024 92 N CA 1.821 54.895 53.050 0.040 0.000 0.852 92 N CB -0.042 38.466 38.487 0.035 0.000 1.003 92 N HN 0.451 nan 8.380 nan 0.000 0.424 93 S N 1.244 116.973 115.700 0.048 0.000 2.353 93 S HA -0.146 4.330 4.470 0.009 0.000 0.222 93 S C 1.964 176.564 174.600 -0.001 0.000 1.035 93 S CA 0.792 59.004 58.200 0.020 0.000 1.025 93 S CB -0.442 62.760 63.200 0.003 0.000 0.902 93 S HN 0.289 nan 8.310 nan 0.000 0.440 94 L N 2.345 123.572 121.223 0.007 0.000 1.989 94 L HA 0.027 4.373 4.340 0.009 0.000 0.211 94 L C 2.113 178.972 176.870 -0.019 0.000 1.071 94 L CA 2.095 56.934 54.840 -0.002 0.000 0.749 94 L CB -1.343 40.735 42.059 0.032 0.000 0.890 94 L HN 0.329 nan 8.230 nan 0.000 0.431 95 G N -1.422 107.373 108.800 -0.008 0.000 2.843 95 G HA2 -0.130 3.835 3.960 0.009 0.000 0.205 95 G HA3 -0.130 3.835 3.960 0.009 0.000 0.205 95 G C 1.241 176.137 174.900 -0.006 0.000 1.160 95 G CA 0.488 45.581 45.100 -0.012 0.000 0.819 95 G HN 0.473 nan 8.290 nan 0.000 0.516 96 E N -0.415 119.779 120.200 -0.009 0.000 2.414 96 E HA 0.045 4.401 4.350 0.009 0.000 0.208 96 E C 1.731 178.323 176.600 -0.015 0.000 0.820 96 E CA -0.212 56.184 56.400 -0.007 0.000 1.143 96 E CB -0.008 29.690 29.700 -0.003 0.000 1.150 96 E HN 0.270 nan 8.360 nan 0.000 0.540 97 N N 1.089 119.776 118.700 -0.022 0.000 2.459 97 N HA -0.079 4.667 4.740 0.009 0.000 0.181 97 N C 1.728 177.218 175.510 -0.034 0.000 1.046 97 N CA 0.376 53.408 53.050 -0.029 0.000 0.904 97 N CB 0.367 38.833 38.487 -0.035 0.000 0.964 97 N HN 0.078 nan 8.380 nan 0.000 0.444 98 L N 1.841 123.044 121.223 -0.034 0.000 2.071 98 L HA 0.026 4.372 4.340 0.009 0.000 0.201 98 L C 2.037 178.899 176.870 -0.014 0.000 1.076 98 L CA 1.520 56.340 54.840 -0.033 0.000 0.755 98 L CB -0.457 41.577 42.059 -0.042 0.000 0.915 98 L HN -0.196 nan 8.230 nan 0.000 0.445 99 K N -0.630 119.765 120.400 -0.007 0.000 2.059 99 K HA -0.175 4.151 4.320 0.009 0.000 0.212 99 K C 1.920 178.517 176.600 -0.004 0.000 1.050 99 K CA 2.095 58.382 56.287 0.000 0.000 0.927 99 K CB -1.016 31.485 32.500 0.002 0.000 0.714 99 K HN 0.397 nan 8.250 nan 0.000 0.447 100 T N 1.910 116.458 114.554 -0.011 0.000 2.915 100 T HA -0.094 4.261 4.350 0.009 0.000 0.269 100 T C 1.736 176.424 174.700 -0.019 0.000 1.071 100 T CA 0.654 62.745 62.100 -0.015 0.000 1.132 100 T CB -0.079 68.778 68.868 -0.018 0.000 0.878 100 T HN 0.068 nan 8.240 nan 0.000 0.479 101 L N 1.261 122.471 121.223 -0.021 0.000 2.095 101 L HA 0.249 4.595 4.340 0.009 0.000 0.204 101 L C 2.401 179.261 176.870 -0.017 0.000 1.080 101 L CA 1.517 56.342 54.840 -0.024 0.000 0.759 101 L CB -0.612 41.432 42.059 -0.025 0.000 0.914 101 L HN -0.007 nan 8.230 nan 0.000 0.439 102 R N -0.380 120.117 120.500 -0.005 0.000 2.115 102 R HA -0.218 4.128 4.340 0.009 0.000 0.239 102 R C 2.202 178.500 176.300 -0.002 0.000 1.133 102 R CA 2.669 58.772 56.100 0.005 0.000 0.935 102 R CB -0.575 29.733 30.300 0.013 0.000 0.853 102 R HN 0.455 nan 8.270 nan 0.000 0.433 103 L N -0.026 121.192 121.223 -0.007 0.000 1.944 103 L HA -0.225 4.121 4.340 0.009 0.000 0.218 103 L C 2.682 179.535 176.870 -0.030 0.000 1.075 103 L CA 1.320 56.151 54.840 -0.014 0.000 0.767 103 L CB -0.781 41.270 42.059 -0.013 0.000 0.890 103 L HN 0.245 nan 8.230 nan 0.000 0.434 104 R N 0.216 120.695 120.500 -0.035 0.000 2.276 104 R HA -0.145 4.201 4.340 0.009 0.000 0.243 104 R C 2.020 178.279 176.300 -0.068 0.000 1.161 104 R CA 1.196 57.265 56.100 -0.050 0.000 1.007 104 R CB -0.718 29.554 30.300 -0.047 0.000 0.867 104 R HN 0.463 nan 8.270 nan 0.000 0.472 105 L N 0.280 121.471 121.223 -0.053 0.000 2.121 105 L HA -0.025 4.321 4.340 0.009 0.000 0.200 105 L C 1.581 178.450 176.870 -0.003 0.000 1.077 105 L CA 0.633 55.445 54.840 -0.046 0.000 0.766 105 L CB -0.201 41.848 42.059 -0.016 0.000 0.931 105 L HN 0.117 nan 8.230 nan 0.000 0.452 106 R N -0.081 120.421 120.500 0.003 0.000 4.624 106 R HA -0.004 4.342 4.340 0.009 0.000 0.214 106 R C 0.930 177.192 176.300 -0.063 0.000 2.026 106 R CA 0.226 56.334 56.100 0.014 0.000 1.676 106 R CB 0.093 30.413 30.300 0.034 0.000 1.291 106 R HN 0.217 nan 8.270 nan 0.000 0.739 107 R N -0.429 119.985 120.500 -0.143 0.000 3.059 107 R HA 0.228 4.574 4.340 0.009 0.000 0.161 107 R C -0.193 175.861 176.300 -0.410 0.000 0.758 107 R CA 0.192 56.125 56.100 -0.279 0.000 1.064 107 R CB 0.164 30.375 30.300 -0.148 0.000 1.538 107 R HN 0.329 nan 8.270 nan 0.000 0.574 108 c N 2.983 121.486 118.600 -0.163 0.000 3.025 108 c HA 0.177 4.752 4.570 0.009 0.000 0.547 108 c C 1.084 175.227 174.090 0.089 0.000 1.058 108 c CA -0.554 55.751 56.329 -0.039 0.000 1.164 108 c CB -1.685 40.841 42.510 0.026 0.000 1.405 108 c HN 0.537 nan 8.230 nan 0.000 0.610 109 H N 1.418 120.545 119.070 0.096 0.000 2.427 109 H HA -0.277 4.283 4.556 0.006 0.000 0.284 109 H C 2.267 177.629 175.328 0.057 0.000 1.132 109 H CA 2.277 58.365 56.048 0.067 0.000 1.149 109 H CB -0.129 29.652 29.762 0.032 0.000 1.349 109 H HN 0.529 nan 8.280 nan 0.000 0.482 110 R N 0.659 121.263 120.500 0.174 0.000 2.276 110 R HA -0.140 4.206 4.340 0.009 0.000 0.243 110 R C 1.545 177.671 176.300 -0.290 0.000 1.161 110 R CA 1.339 57.411 56.100 -0.046 0.000 1.007 110 R CB -0.500 29.760 30.300 -0.066 0.000 0.867 110 R HN 0.247 nan 8.270 nan 0.000 0.472 111 F N -1.596 118.349 119.950 -0.009 0.000 2.480 111 F HA 0.304 4.835 4.527 0.006 0.000 0.280 111 F C 0.833 176.622 175.800 -0.018 0.000 1.002 111 F CA 0.027 58.012 58.000 -0.026 0.000 1.325 111 F CB 0.279 39.255 39.000 -0.039 0.000 1.134 111 F HN -0.180 nan 8.300 nan 0.000 0.646 112 L N 1.231 122.563 121.223 0.182 0.000 2.825 112 L HA 0.280 4.625 4.340 0.009 0.000 0.236 112 L C -2.000 174.926 176.870 0.093 0.000 1.301 112 L CA -1.216 53.684 54.840 0.100 0.000 0.977 112 L CB 0.705 42.813 42.059 0.082 0.000 1.300 112 L HN -0.086 nan 8.230 nan 0.000 0.486 113 P HA -0.149 nan 4.420 nan 0.000 0.218 113 P C 1.644 178.977 177.300 0.055 0.000 1.149 113 P CA 0.994 64.142 63.100 0.081 0.000 0.817 113 P CB 0.010 31.737 31.700 0.044 0.000 0.785 114 c N -1.481 117.141 118.600 0.038 0.000 2.485 114 c HA 0.098 4.674 4.570 0.009 0.000 0.283 114 c C 1.747 175.855 174.090 0.030 0.000 1.478 114 c CA 0.095 56.440 56.329 0.027 0.000 1.741 114 c CB -1.913 40.608 42.510 0.018 0.000 1.675 114 c HN 0.213 nan 8.230 nan 0.000 0.573 115 E N 0.374 120.600 120.200 0.043 0.000 2.526 115 E HA 0.137 4.492 4.350 0.009 0.000 0.208 115 E C -0.025 176.606 176.600 0.052 0.000 0.997 115 E CA -0.193 56.232 56.400 0.042 0.000 0.961 115 E CB 0.274 29.999 29.700 0.041 0.000 1.030 115 E HN 0.767 nan 8.360 nan 0.000 0.483 116 N N 1.646 120.388 118.700 0.070 0.000 2.476 116 N HA 0.224 4.970 4.740 0.009 0.000 0.276 116 N C -0.485 175.051 175.510 0.045 0.000 1.204 116 N CA -0.403 52.699 53.050 0.088 0.000 0.974 116 N CB 0.905 39.492 38.487 0.167 0.000 1.204 116 N HN -0.084 nan 8.380 nan 0.000 0.543 117 K N -0.857 119.565 120.400 0.036 0.000 2.468 117 K HA 0.322 4.648 4.320 0.009 0.000 0.252 117 K C -1.126 175.469 176.600 -0.009 0.000 0.932 117 K CA -0.774 55.518 56.287 0.007 0.000 0.794 117 K CB 1.902 34.406 32.500 0.008 0.000 1.241 117 K HN 0.339 nan 8.250 nan 0.000 0.428 118 S N 1.605 117.288 115.700 -0.028 0.000 2.552 118 S HA -0.030 4.446 4.470 0.009 0.000 0.289 118 S C 0.968 175.550 174.600 -0.029 0.000 1.304 118 S CA 0.047 58.222 58.200 -0.041 0.000 1.063 118 S CB 0.472 63.644 63.200 -0.047 0.000 0.848 118 S HN 0.812 nan 8.310 nan 0.000 0.499 119 K N 4.571 124.953 120.400 -0.029 0.000 2.098 119 K HA 0.112 4.438 4.320 0.009 0.000 0.203 119 K C 2.172 178.761 176.600 -0.018 0.000 1.051 119 K CA 0.986 57.264 56.287 -0.016 0.000 0.957 119 K CB -0.730 31.763 32.500 -0.011 0.000 0.738 119 K HN 0.555 nan 8.250 nan 0.000 0.447 120 A N 1.933 124.737 122.820 -0.027 0.000 1.917 120 A HA -0.125 4.201 4.320 0.009 0.000 0.219 120 A C 2.414 179.984 177.584 -0.023 0.000 1.182 120 A CA 1.924 53.946 52.037 -0.025 0.000 0.633 120 A CB -0.988 17.989 19.000 -0.040 0.000 0.819 120 A HN 0.154 nan 8.150 nan 0.000 0.448 121 V N -0.199 119.696 119.914 -0.033 0.000 2.720 121 V HA -0.165 3.960 4.120 0.009 0.000 0.256 121 V C 2.547 178.621 176.094 -0.033 0.000 1.082 121 V CA 2.189 64.463 62.300 -0.042 0.000 1.101 121 V CB -0.579 31.213 31.823 -0.050 0.000 0.693 121 V HN 0.579 nan 8.190 nan 0.000 0.479 122 E N 0.216 120.405 120.200 -0.018 0.000 2.057 122 E HA -0.096 4.260 4.350 0.009 0.000 0.190 122 E C 2.249 178.852 176.600 0.005 0.000 0.969 122 E CA 1.019 57.415 56.400 -0.006 0.000 0.812 122 E CB -0.315 29.385 29.700 -0.001 0.000 0.777 122 E HN 0.629 nan 8.360 nan 0.000 0.455 123 Q N 0.319 120.123 119.800 0.006 0.000 2.047 123 Q HA -0.227 4.118 4.340 0.009 0.000 0.211 123 Q C 2.384 178.398 176.000 0.024 0.000 1.005 123 Q CA 2.301 58.112 55.803 0.014 0.000 0.866 123 Q CB -0.421 28.323 28.738 0.010 0.000 0.938 123 Q HN 0.327 nan 8.270 nan 0.000 0.414 124 I N 0.506 121.088 120.570 0.019 0.000 2.099 124 I HA -0.305 3.870 4.170 0.009 0.000 0.239 124 I C 2.482 178.628 176.117 0.049 0.000 1.066 124 I CA 1.248 62.567 61.300 0.031 0.000 1.324 124 I CB -0.358 37.644 38.000 0.005 0.000 1.037 124 I HN 0.189 nan 8.210 nan 0.000 0.401 125 K N 0.642 121.050 120.400 0.013 0.000 2.362 125 K HA -0.202 4.124 4.320 0.009 0.000 0.202 125 K C 1.735 178.389 176.600 0.090 0.000 1.045 125 K CA 1.110 57.410 56.287 0.022 0.000 0.936 125 K CB -0.049 32.439 32.500 -0.020 0.000 0.747 125 K HN 0.377 nan 8.250 nan 0.000 0.467 126 N N 0.303 119.043 118.700 0.067 0.000 2.182 126 N HA -0.075 4.670 4.740 0.009 0.000 0.186 126 N C 1.756 177.311 175.510 0.074 0.000 1.036 126 N CA 1.139 54.225 53.050 0.061 0.000 0.850 126 N CB -0.405 38.103 38.487 0.036 0.000 1.010 126 N HN 0.135 nan 8.380 nan 0.000 0.432 127 A N 1.502 124.364 122.820 0.070 0.000 1.881 127 A HA -0.236 4.090 4.320 0.009 0.000 0.219 127 A C 2.145 179.773 177.584 0.073 0.000 1.215 127 A CA 1.674 53.748 52.037 0.061 0.000 0.648 127 A CB -1.373 17.666 19.000 0.065 0.000 0.832 127 A HN 0.363 nan 8.150 nan 0.000 0.455 128 F N 1.369 121.307 119.950 -0.021 0.000 2.120 128 F HA -0.261 4.274 4.527 0.013 0.000 0.300 128 F C 2.151 177.931 175.800 -0.032 0.000 1.095 128 F CA 2.286 60.268 58.000 -0.029 0.000 1.249 128 F CB -0.225 38.751 39.000 -0.039 0.000 0.995 128 F HN 0.257 nan 8.300 nan 0.000 0.480 129 N N 0.469 119.234 118.700 0.109 0.000 2.244 129 N HA -0.168 4.578 4.740 0.009 0.000 0.183 129 N C 0.910 176.365 175.510 -0.092 0.000 1.016 129 N CA 0.965 54.019 53.050 0.007 0.000 0.866 129 N CB -0.308 38.231 38.487 0.087 0.000 0.980 129 N HN 0.313 nan 8.380 nan 0.000 0.430 130 K N 1.048 121.409 120.400 -0.065 0.000 2.997 130 K HA 0.224 4.550 4.320 0.009 0.000 0.249 130 K C 0.030 176.573 176.600 -0.096 0.000 1.284 130 K CA 0.033 56.281 56.287 -0.065 0.000 1.245 130 K CB -0.220 32.264 32.500 -0.026 0.000 1.670 130 K HN 0.086 nan 8.250 nan 0.000 0.385 131 L N 0.794 121.913 121.223 -0.173 0.000 4.070 131 L HA 0.022 4.368 4.340 0.009 0.000 0.398 131 L C 0.295 177.021 176.870 -0.241 0.000 1.215 131 L CA -0.322 54.408 54.840 -0.183 0.000 1.332 131 L CB 0.116 42.056 42.059 -0.199 0.000 1.499 131 L HN 0.431 nan 8.230 nan 0.000 0.613 132 Q N 1.187 120.840 119.800 -0.246 0.000 2.079 132 Q HA -0.365 3.981 4.340 0.009 0.000 0.465 132 Q C 1.379 177.208 176.000 -0.285 0.000 0.796 132 Q CA 2.338 58.002 55.803 -0.232 0.000 0.798 132 Q CB -0.428 28.231 28.738 -0.130 0.000 3.839 132 Q HN 0.641 nan 8.270 nan 0.000 0.872 133 E N 0.620 120.701 120.200 -0.198 0.000 2.253 133 E HA -0.284 4.072 4.350 0.009 0.000 0.202 133 E C 1.411 177.806 176.600 -0.342 0.000 1.014 133 E CA 2.096 58.360 56.400 -0.228 0.000 0.823 133 E CB -0.173 29.471 29.700 -0.092 0.000 0.736 133 E HN 0.342 nan 8.360 nan 0.000 0.478 134 K N 0.396 120.681 120.400 -0.190 0.000 2.167 134 K HA 0.036 4.362 4.320 0.009 0.000 0.203 134 K C 2.351 178.842 176.600 -0.182 0.000 1.052 134 K CA 0.752 57.002 56.287 -0.062 0.000 0.956 134 K CB -0.203 32.319 32.500 0.037 0.000 0.735 134 K HN 0.289 nan 8.250 nan 0.000 0.451 135 G N 1.778 110.370 108.800 -0.347 0.000 2.475 135 G HA2 -0.256 3.710 3.960 0.009 0.000 0.220 135 G HA3 -0.256 3.710 3.960 0.009 0.000 0.220 135 G C 1.368 176.137 174.900 -0.219 0.000 1.125 135 G CA 0.977 45.796 45.100 -0.468 0.000 0.755 135 G HN 0.086 nan 8.290 nan 0.000 0.565 136 I N -0.146 120.242 120.570 -0.303 0.000 2.286 136 I HA -0.085 4.090 4.170 0.009 0.000 0.248 136 I C 2.385 178.477 176.117 -0.041 0.000 1.115 136 I CA 0.531 61.788 61.300 -0.072 0.000 1.392 136 I CB -0.618 37.190 38.000 -0.319 0.000 1.065 136 I HN 0.155 nan 8.210 nan 0.000 0.418 137 Y N 0.655 120.991 120.300 0.060 0.000 2.133 137 Y HA -0.202 4.355 4.550 0.011 0.000 0.287 137 Y C 2.591 178.530 175.900 0.065 0.000 1.134 137 Y CA 1.369 59.497 58.100 0.048 0.000 1.133 137 Y CB -1.116 37.355 38.460 0.018 0.000 0.987 137 Y HN 0.120 nan 8.280 nan 0.000 0.502 138 K N 0.486 121.018 120.400 0.219 0.000 2.147 138 K HA -0.113 4.213 4.320 0.009 0.000 0.205 138 K C 2.193 178.887 176.600 0.156 0.000 1.049 138 K CA 1.149 57.531 56.287 0.158 0.000 0.936 138 K CB -0.305 32.267 32.500 0.120 0.000 0.722 138 K HN 0.205 nan 8.250 nan 0.000 0.446 139 A N 0.911 123.847 122.820 0.193 0.000 1.877 139 A HA -0.133 4.192 4.320 0.009 0.000 0.216 139 A C 2.082 179.761 177.584 0.159 0.000 1.186 139 A CA 1.597 53.735 52.037 0.170 0.000 0.620 139 A CB -0.414 18.712 19.000 0.211 0.000 0.822 139 A HN 0.304 nan 8.150 nan 0.000 0.443 140 M N 0.250 119.948 119.600 0.163 0.000 2.296 140 M HA -0.028 4.457 4.480 0.009 0.000 0.265 140 M C 2.095 178.492 176.300 0.162 0.000 1.064 140 M CA 1.345 56.734 55.300 0.149 0.000 1.109 140 M CB -1.547 31.120 32.600 0.112 0.000 1.396 140 M HN 0.376 nan 8.290 nan 0.000 0.430 141 S N 0.240 116.029 115.700 0.150 0.000 2.428 141 S HA -0.062 4.414 4.470 0.009 0.000 0.230 141 S C 1.574 176.244 174.600 0.117 0.000 1.014 141 S CA 0.837 59.109 58.200 0.120 0.000 0.957 141 S CB -0.078 63.183 63.200 0.100 0.000 0.784 141 S HN 0.547 nan 8.310 nan 0.000 0.499 142 E N -0.083 120.192 120.200 0.126 0.000 2.474 142 E HA 0.185 4.541 4.350 0.009 0.000 0.195 142 E C 1.077 177.743 176.600 0.110 0.000 1.039 142 E CA -0.288 56.162 56.400 0.083 0.000 0.881 142 E CB -0.048 29.681 29.700 0.048 0.000 0.970 142 E HN 0.486 nan 8.360 nan 0.000 0.486 143 F N 3.213 123.197 119.950 0.057 0.000 2.225 143 F HA -0.276 4.255 4.527 0.007 0.000 0.302 143 F C 1.929 177.793 175.800 0.108 0.000 1.068 143 F CA 1.859 59.939 58.000 0.133 0.000 1.327 143 F CB 0.111 39.182 39.000 0.119 0.000 1.043 143 F HN 0.095 nan 8.300 nan 0.000 0.506 144 D N 0.490 121.015 120.400 0.208 0.000 2.178 144 D HA -0.232 4.414 4.640 0.009 0.000 0.201 144 D C 2.035 178.282 176.300 -0.088 0.000 0.980 144 D CA 1.869 55.922 54.000 0.087 0.000 0.842 144 D CB -0.827 40.018 40.800 0.075 0.000 0.948 144 D HN 0.478 nan 8.370 nan 0.000 0.472 145 I N -0.393 120.094 120.570 -0.139 0.000 2.333 145 I HA -0.101 4.075 4.170 0.009 0.000 0.246 145 I C 2.467 178.296 176.117 -0.479 0.000 1.106 145 I CA 0.310 61.407 61.300 -0.339 0.000 1.411 145 I CB -0.537 37.239 38.000 -0.373 0.000 1.082 145 I HN -0.165 nan 8.210 nan 0.000 0.420 146 F N 2.743 122.395 119.950 -0.496 0.000 2.087 146 F HA -0.246 4.286 4.527 0.007 0.000 0.299 146 F C 2.224 177.791 175.800 -0.388 0.000 1.100 146 F CA 1.509 59.249 58.000 -0.434 0.000 1.226 146 F CB -0.564 38.111 39.000 -0.542 0.000 0.983 146 F HN -0.071 nan 8.300 nan 0.000 0.479 147 I N 0.454 120.653 120.570 -0.617 0.000 2.454 147 I HA -0.315 3.861 4.170 0.009 0.000 0.254 147 I C 1.824 177.764 176.117 -0.296 0.000 1.156 147 I CA 1.141 62.115 61.300 -0.545 0.000 1.433 147 I CB -0.624 37.177 38.000 -0.332 0.000 1.082 147 I HN 0.216 nan 8.210 nan 0.000 0.432 148 N N -0.117 118.436 118.700 -0.246 0.000 2.457 148 N HA -0.129 4.617 4.740 0.009 0.000 0.180 148 N C 1.611 177.128 175.510 0.012 0.000 1.050 148 N CA 1.052 54.022 53.050 -0.133 0.000 0.906 148 N CB 0.045 38.436 38.487 -0.160 0.000 0.968 148 N HN 0.339 nan 8.380 nan 0.000 0.445 149 Y N 1.517 121.758 120.300 -0.097 0.000 2.177 149 Y HA 0.164 4.718 4.550 0.008 0.000 0.291 149 Y C 2.411 178.266 175.900 -0.076 0.000 1.117 149 Y CA -0.344 57.727 58.100 -0.049 0.000 1.114 149 Y CB -0.938 37.528 38.460 0.011 0.000 1.017 149 Y HN -0.134 nan 8.280 nan 0.000 0.505 150 I N 0.323 120.869 120.570 -0.040 0.000 2.229 150 I HA -0.378 3.797 4.170 0.009 0.000 0.250 150 I C 2.468 178.579 176.117 -0.010 0.000 1.096 150 I CA 1.987 63.207 61.300 -0.135 0.000 1.358 150 I CB -0.331 37.420 38.000 -0.415 0.000 1.047 150 I HN 0.315 nan 8.210 nan 0.000 0.422 151 E N 0.882 121.063 120.200 -0.032 0.000 2.106 151 E HA -0.207 4.149 4.350 0.009 0.000 0.192 151 E C 2.315 178.938 176.600 0.039 0.000 0.984 151 E CA 1.069 57.467 56.400 -0.003 0.000 0.806 151 E CB 0.011 29.695 29.700 -0.026 0.000 0.750 151 E HN 0.516 nan 8.360 nan 0.000 0.458 152 A N 0.463 123.325 122.820 0.070 0.000 1.933 152 A HA -0.220 4.106 4.320 0.009 0.000 0.218 152 A C 2.004 179.624 177.584 0.061 0.000 1.175 152 A CA 1.470 53.547 52.037 0.067 0.000 0.628 152 A CB -0.878 18.183 19.000 0.102 0.000 0.814 152 A HN 0.568 nan 8.150 nan 0.000 0.444 153 Y N 0.186 120.468 120.300 -0.030 0.000 2.293 153 Y HA -0.144 4.413 4.550 0.012 0.000 0.291 153 Y C 2.148 178.022 175.900 -0.042 0.000 1.137 153 Y CA 2.057 60.133 58.100 -0.041 0.000 1.202 153 Y CB -0.283 38.151 38.460 -0.043 0.000 0.990 153 Y HN 0.300 nan 8.280 nan 0.000 0.537 154 M N -1.142 118.502 119.600 0.072 0.000 2.319 154 M HA -0.124 4.361 4.480 0.009 0.000 0.265 154 M C 1.594 177.847 176.300 -0.077 0.000 1.068 154 M CA 1.597 56.893 55.300 -0.007 0.000 1.118 154 M CB -0.185 32.440 32.600 0.042 0.000 1.395 154 M HN 0.046 nan 8.290 nan 0.000 0.435 155 T N 0.805 115.320 114.554 -0.065 0.000 3.118 155 T HA 0.134 4.490 4.350 0.009 0.000 0.260 155 T C 1.113 175.753 174.700 -0.101 0.000 1.139 155 T CA 0.647 62.708 62.100 -0.065 0.000 1.085 155 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 155 T HN 0.321 nan 8.240 nan 0.000 0.518 156 I N 2.060 122.529 120.570 -0.169 0.000 3.585 156 I HA 0.157 4.333 4.170 0.009 0.000 0.325 156 I C 0.042 176.029 176.117 -0.217 0.000 1.370 156 I CA 0.029 61.206 61.300 -0.205 0.000 1.298 156 I CB -0.334 37.493 38.000 -0.289 0.000 1.387 156 I HN 0.004 nan 8.210 nan 0.000 0.466 157 K N 0.000 120.312 120.400 -0.146 0.000 2.780 157 K HA 0.000 4.326 4.320 0.009 0.000 0.191 157 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 157 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543