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 1y6n_1_L DATA FIRST_RESID 12 DATA SEQUENCE cXXXXDNFPQ XLRDLRDAFS RVKTFFQTKD EVDNLLLKES LLEDFKGYLG DATA SEQUENCE cQALSEXIQF YLEEVXPQAE NQDPEIKDHV NSLGENLKTL RLRLRRcHRF DATA SEQUENCE LPcENKSKAV EQIKNAFNKL QEKGIYKAXS EFDIFINYIE AYXTIK 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 0.000 174.175 174.090 0.142 0.000 1.270 12 c CA 0.000 56.464 56.329 0.224 0.000 1.963 12 c CB 0.000 42.574 42.510 0.107 0.000 2.134 18 N N 0.649 119.316 118.700 -0.055 0.000 2.757 18 N HA 0.226 4.976 4.740 0.016 0.000 0.296 18 N C 0.267 175.717 175.510 -0.100 0.000 1.874 18 N CA -0.084 52.887 53.050 -0.131 0.000 0.885 18 N CB 0.700 39.137 38.487 -0.084 0.000 1.242 18 N HN 0.104 nan 8.380 nan 0.000 0.488 19 F N -0.676 119.213 119.950 -0.101 0.000 2.512 19 F HA 0.388 4.925 4.527 0.017 0.000 0.296 19 F C -1.195 174.563 175.800 -0.070 0.000 1.110 19 F CA -0.383 57.547 58.000 -0.117 0.000 1.446 19 F CB -1.303 37.579 39.000 -0.196 0.000 1.092 19 F HN 0.024 nan 8.300 nan 0.000 0.554 20 P HA -0.118 nan 4.420 nan 0.000 0.217 20 P C 0.781 178.046 177.300 -0.058 0.000 1.151 20 P CA 1.174 64.183 63.100 -0.152 0.000 0.828 20 P CB 0.017 31.546 31.700 -0.285 0.000 0.788 24 R N 1.160 121.674 120.500 0.022 0.000 2.127 24 R HA -0.194 4.156 4.340 0.016 0.000 0.238 24 R C 1.283 177.594 176.300 0.019 0.000 1.134 24 R CA 2.385 58.496 56.100 0.019 0.000 0.975 24 R CB -0.054 30.250 30.300 0.006 0.000 0.865 24 R HN 0.356 nan 8.270 nan 0.000 0.447 25 D N 0.524 120.931 120.400 0.011 0.000 2.117 25 D HA -0.161 4.488 4.640 0.016 0.000 0.198 25 D C 1.803 178.113 176.300 0.018 0.000 0.982 25 D CA 0.780 54.785 54.000 0.008 0.000 0.828 25 D CB -0.235 40.566 40.800 0.001 0.000 0.967 25 D HN 0.160 nan 8.370 nan 0.000 0.464 26 L N 1.138 122.371 121.223 0.016 0.000 2.017 26 L HA -0.096 4.253 4.340 0.016 0.000 0.208 26 L C 2.213 179.116 176.870 0.055 0.000 1.073 26 L CA 1.615 56.464 54.840 0.015 0.000 0.745 26 L CB -0.329 41.721 42.059 -0.014 0.000 0.894 26 L HN -0.110 nan 8.230 nan 0.000 0.432 27 R N -0.495 120.041 120.500 0.060 0.000 2.070 27 R HA -0.157 4.193 4.340 0.016 0.000 0.233 27 R C 1.931 178.314 176.300 0.139 0.000 1.137 27 R CA 1.604 57.776 56.100 0.121 0.000 0.945 27 R CB -0.652 29.700 30.300 0.087 0.000 0.845 27 R HN 0.430 nan 8.270 nan 0.000 0.430 28 D N 0.663 121.104 120.400 0.069 0.000 2.149 28 D HA -0.158 4.492 4.640 0.016 0.000 0.198 28 D C 1.767 178.081 176.300 0.024 0.000 0.990 28 D CA 1.527 55.548 54.000 0.035 0.000 0.839 28 D CB -0.217 40.589 40.800 0.009 0.000 0.948 28 D HN 0.278 nan 8.370 nan 0.000 0.460 29 A N 0.327 123.173 122.820 0.043 0.000 1.969 29 A HA -0.154 4.176 4.320 0.016 0.000 0.218 29 A C 1.993 179.626 177.584 0.082 0.000 1.169 29 A CA 0.749 52.803 52.037 0.028 0.000 0.635 29 A CB -0.745 18.277 19.000 0.037 0.000 0.810 29 A HN 0.215 nan 8.150 nan 0.000 0.445 30 F N 1.969 121.907 119.950 -0.020 0.000 2.163 30 F HA -0.116 4.421 4.527 0.017 0.000 0.297 30 F C 2.634 178.451 175.800 0.029 0.000 1.094 30 F CA 1.622 59.627 58.000 0.009 0.000 1.290 30 F CB -0.569 38.429 39.000 -0.002 0.000 1.017 30 F HN 0.296 nan 8.300 nan 0.000 0.483 31 S N 0.141 115.757 115.700 -0.139 0.000 2.469 31 S HA -0.162 4.318 4.470 0.016 0.000 0.238 31 S C 2.076 176.562 174.600 -0.189 0.000 0.998 31 S CA 0.651 58.719 58.200 -0.219 0.000 0.957 31 S CB -0.756 62.397 63.200 -0.078 0.000 0.764 31 S HN 0.482 nan 8.310 nan 0.000 0.514 32 R N 0.575 120.978 120.500 -0.162 0.000 2.236 32 R HA 0.076 4.425 4.340 0.016 0.000 0.208 32 R C 1.471 177.700 176.300 -0.117 0.000 1.036 32 R CA 1.312 57.295 56.100 -0.195 0.000 1.001 32 R CB 0.033 30.126 30.300 -0.346 0.000 0.896 32 R HN 0.617 nan 8.270 nan 0.000 0.464 33 V N -3.830 116.029 119.914 -0.091 0.000 3.337 33 V HA 0.194 4.324 4.120 0.016 0.000 0.307 33 V C 1.491 177.598 176.094 0.021 0.000 1.505 33 V CA -0.312 62.012 62.300 0.040 0.000 1.072 33 V CB 0.499 32.459 31.823 0.227 0.000 0.929 33 V HN -0.052 nan 8.190 nan 0.000 0.455 34 K N 1.624 121.844 120.400 -0.300 0.000 2.032 34 K HA -0.148 4.181 4.320 0.016 0.000 0.209 34 K C 1.899 178.457 176.600 -0.071 0.000 1.048 34 K CA 2.472 58.507 56.287 -0.420 0.000 0.927 34 K CB -0.314 31.819 32.500 -0.611 0.000 0.712 34 K HN 0.576 nan 8.250 nan 0.000 0.441 35 T N 0.541 115.067 114.554 -0.046 0.000 2.951 35 T HA -0.090 4.270 4.350 0.016 0.000 0.268 35 T C 1.318 176.017 174.700 -0.002 0.000 1.073 35 T CA 0.929 63.022 62.100 -0.011 0.000 1.134 35 T CB -0.283 68.573 68.868 -0.019 0.000 0.884 35 T HN 0.274 nan 8.240 nan 0.000 0.479 36 F N 1.193 121.060 119.950 -0.139 0.000 2.075 36 F HA -0.057 4.480 4.527 0.016 0.000 0.297 36 F C 1.671 177.310 175.800 -0.269 0.000 1.113 36 F CA 1.384 59.229 58.000 -0.258 0.000 1.218 36 F CB -0.292 38.443 39.000 -0.441 0.000 0.984 36 F HN 0.064 nan 8.300 nan 0.000 0.472 37 F N 0.756 120.875 119.950 0.281 0.000 2.098 37 F HA -0.102 4.435 4.527 0.017 0.000 0.294 37 F C 2.446 178.289 175.800 0.072 0.000 1.107 37 F CA 1.318 59.437 58.000 0.199 0.000 1.234 37 F CB -1.267 37.892 39.000 0.265 0.000 1.002 37 F HN -0.019 nan 8.300 nan 0.000 0.472 38 Q N -0.614 119.340 119.800 0.256 0.000 2.561 38 Q HA -0.094 4.256 4.340 0.016 0.000 0.217 38 Q C 1.371 177.409 176.000 0.062 0.000 0.980 38 Q CA 1.226 57.120 55.803 0.152 0.000 0.927 38 Q CB -0.504 28.310 28.738 0.126 0.000 0.980 38 Q HN 0.370 nan 8.270 nan 0.000 0.525 39 T N -0.333 114.223 114.554 0.003 0.000 3.015 39 T HA 0.051 4.410 4.350 0.016 0.000 0.250 39 T C 1.305 175.963 174.700 -0.071 0.000 1.057 39 T CA 0.363 62.428 62.100 -0.058 0.000 1.066 39 T CB 0.297 69.088 68.868 -0.128 0.000 0.959 39 T HN 0.003 nan 8.240 nan 0.000 0.488 40 K N 1.306 121.668 120.400 -0.063 0.000 2.323 40 K HA 0.144 4.474 4.320 0.016 0.000 0.197 40 K C 0.326 176.948 176.600 0.037 0.000 1.043 40 K CA 0.237 56.498 56.287 -0.044 0.000 0.997 40 K CB 0.210 32.674 32.500 -0.059 0.000 0.807 40 K HN 0.079 nan 8.250 nan 0.000 0.497 41 D N 0.733 121.179 120.400 0.077 0.000 2.441 41 D HA 0.059 4.708 4.640 0.016 0.000 0.221 41 D C -0.219 176.112 176.300 0.051 0.000 1.156 41 D CA 0.101 54.150 54.000 0.081 0.000 0.896 41 D CB 0.664 41.532 40.800 0.113 0.000 1.028 41 D HN 0.030 nan 8.370 nan 0.000 0.509 42 E N 1.330 121.551 120.200 0.035 0.000 2.489 42 E HA 0.096 4.456 4.350 0.016 0.000 0.193 42 E C 0.258 176.873 176.600 0.025 0.000 1.057 42 E CA 0.014 56.428 56.400 0.024 0.000 0.866 42 E CB 0.689 30.397 29.700 0.013 0.000 0.916 42 E HN 0.258 nan 8.360 nan 0.000 0.500 43 V N 1.388 121.321 119.914 0.031 0.000 2.904 43 V HA 0.084 4.213 4.120 0.016 0.000 0.305 43 V C 0.396 176.508 176.094 0.030 0.000 1.067 43 V CA -0.207 62.109 62.300 0.027 0.000 1.044 43 V CB 1.499 33.339 31.823 0.028 0.000 1.050 43 V HN 0.083 nan 8.190 nan 0.000 0.475 44 D N 1.753 122.167 120.400 0.024 0.000 2.804 44 D HA 0.136 4.785 4.640 0.016 0.000 0.308 44 D C -0.154 176.158 176.300 0.021 0.000 1.371 44 D CA -0.134 53.881 54.000 0.025 0.000 0.823 44 D CB 0.348 41.161 40.800 0.022 0.000 1.126 44 D HN 0.727 nan 8.370 nan 0.000 0.467 45 N N 0.513 119.225 118.700 0.020 0.000 2.489 45 N HA 0.185 4.935 4.740 0.016 0.000 0.284 45 N C -0.298 175.222 175.510 0.016 0.000 1.158 45 N CA -0.598 52.460 53.050 0.014 0.000 0.965 45 N CB 2.165 40.658 38.487 0.010 0.000 1.195 45 N HN -0.057 nan 8.380 nan 0.000 0.506 46 L N 1.558 122.785 121.223 0.008 0.000 2.281 46 L HA 0.225 4.574 4.340 0.016 0.000 0.285 46 L C 1.057 177.927 176.870 0.001 0.000 1.074 46 L CA -0.280 54.563 54.840 0.006 0.000 0.817 46 L CB 0.330 42.387 42.059 -0.004 0.000 1.168 46 L HN 0.690 nan 8.230 nan 0.000 0.434 47 L N 4.345 125.574 121.223 0.011 0.000 2.049 47 L HA 0.059 4.408 4.340 0.016 0.000 0.203 47 L C 0.739 177.602 176.870 -0.011 0.000 1.074 47 L CA 0.723 55.569 54.840 0.008 0.000 0.749 47 L CB 0.125 42.204 42.059 0.034 0.000 0.907 47 L HN 0.548 nan 8.230 nan 0.000 0.439 48 L N 2.613 123.832 121.223 -0.007 0.000 2.399 48 L HA 0.099 4.448 4.340 0.016 0.000 0.257 48 L C 0.100 176.930 176.870 -0.067 0.000 1.236 48 L CA -0.422 54.395 54.840 -0.039 0.000 1.144 48 L CB -0.161 41.882 42.059 -0.026 0.000 1.379 48 L HN 0.084 nan 8.230 nan 0.000 0.414 49 K N 1.455 121.814 120.400 -0.068 0.000 2.455 49 K HA -0.096 4.234 4.320 0.016 0.000 0.269 49 K C 1.257 177.800 176.600 -0.095 0.000 0.972 49 K CA 0.029 56.275 56.287 -0.068 0.000 0.938 49 K CB 0.786 33.249 32.500 -0.061 0.000 0.931 49 K HN 0.343 nan 8.250 nan 0.000 0.507 50 E N 1.488 121.641 120.200 -0.078 0.000 2.265 50 E HA -0.138 4.222 4.350 0.016 0.000 0.196 50 E C 1.076 177.616 176.600 -0.099 0.000 0.996 50 E CA 0.906 57.254 56.400 -0.087 0.000 0.832 50 E CB 0.271 29.937 29.700 -0.057 0.000 0.756 50 E HN 0.487 nan 8.360 nan 0.000 0.491 51 S N 1.213 116.861 115.700 -0.087 0.000 2.365 51 S HA -0.219 4.260 4.470 0.016 0.000 0.225 51 S C 1.935 176.469 174.600 -0.110 0.000 1.039 51 S CA 1.329 59.480 58.200 -0.081 0.000 1.033 51 S CB -0.441 62.718 63.200 -0.068 0.000 0.887 51 S HN 0.291 nan 8.310 nan 0.000 0.447 52 L N 1.433 122.560 121.223 -0.160 0.000 2.083 52 L HA 0.017 4.367 4.340 0.016 0.000 0.209 52 L C 2.039 178.666 176.870 -0.405 0.000 1.083 52 L CA 1.401 56.088 54.840 -0.255 0.000 0.752 52 L CB -0.766 41.103 42.059 -0.315 0.000 0.899 52 L HN 0.263 nan 8.230 nan 0.000 0.433 53 L N -0.487 120.533 121.223 -0.339 0.000 2.083 53 L HA -0.138 4.211 4.340 0.016 0.000 0.209 53 L C 2.442 179.261 176.870 -0.086 0.000 1.083 53 L CA 1.623 56.295 54.840 -0.281 0.000 0.752 53 L CB -0.823 41.135 42.059 -0.168 0.000 0.899 53 L HN 0.292 nan 8.230 nan 0.000 0.433 54 E N -0.059 120.098 120.200 -0.071 0.000 2.051 54 E HA -0.219 4.141 4.350 0.016 0.000 0.192 54 E C 1.947 178.543 176.600 -0.006 0.000 0.991 54 E CA 1.479 57.860 56.400 -0.032 0.000 0.799 54 E CB -0.485 29.188 29.700 -0.046 0.000 0.748 54 E HN 0.522 nan 8.360 nan 0.000 0.449 55 D N 0.152 120.553 120.400 0.001 0.000 2.116 55 D HA -0.165 4.484 4.640 0.016 0.000 0.193 55 D C 1.703 178.084 176.300 0.134 0.000 0.998 55 D CA 0.771 54.784 54.000 0.022 0.000 0.836 55 D CB -0.385 40.457 40.800 0.069 0.000 0.951 55 D HN 0.093 nan 8.370 nan 0.000 0.449 56 F N 0.933 120.836 119.950 -0.079 0.000 2.192 56 F HA -0.126 4.411 4.527 0.015 0.000 0.301 56 F C 2.045 177.804 175.800 -0.069 0.000 1.079 56 F CA 1.060 59.023 58.000 -0.061 0.000 1.303 56 F CB -0.385 38.592 39.000 -0.039 0.000 1.024 56 F HN 0.005 nan 8.300 nan 0.000 0.494 57 K N -0.799 119.673 120.400 0.121 0.000 2.400 57 K HA 0.168 4.497 4.320 0.016 0.000 0.194 57 K C 1.304 177.894 176.600 -0.017 0.000 1.033 57 K CA 0.397 56.705 56.287 0.034 0.000 1.021 57 K CB -0.088 32.425 32.500 0.023 0.000 0.808 57 K HN 0.219 nan 8.250 nan 0.000 0.505 58 G N -0.151 108.611 108.800 -0.063 0.000 2.521 58 G HA2 0.149 4.119 3.960 0.016 0.000 0.323 58 G HA3 0.149 4.119 3.960 0.016 0.000 0.323 58 G C 0.460 175.261 174.900 -0.165 0.000 1.211 58 G CA -0.609 44.393 45.100 -0.163 0.000 0.979 58 G HN 0.182 nan 8.290 nan 0.000 0.490 59 Y N -1.117 119.179 120.300 -0.007 0.000 2.241 59 Y HA -0.039 4.519 4.550 0.013 0.000 0.286 59 Y C 1.968 177.859 175.900 -0.015 0.000 1.166 59 Y CA 0.815 58.905 58.100 -0.017 0.000 1.203 59 Y CB -0.566 37.886 38.460 -0.013 0.000 0.977 59 Y HN 0.152 nan 8.280 nan 0.000 0.529 60 L N 1.271 122.317 121.223 -0.296 0.000 2.675 60 L HA 0.099 4.448 4.340 0.016 0.000 0.239 60 L C 2.376 179.196 176.870 -0.084 0.000 1.151 60 L CA 0.427 55.206 54.840 -0.101 0.000 0.905 60 L CB -0.694 41.250 42.059 -0.192 0.000 1.057 60 L HN 0.551 nan 8.230 nan 0.000 0.435 61 G N -0.528 108.214 108.800 -0.096 0.000 2.459 61 G HA2 -0.328 3.641 3.960 0.016 0.000 0.217 61 G HA3 -0.328 3.641 3.960 0.016 0.000 0.217 61 G C 1.745 176.513 174.900 -0.220 0.000 1.183 61 G CA 0.903 45.925 45.100 -0.131 0.000 0.776 61 G HN 0.481 nan 8.290 nan 0.000 0.552 62 c N -0.262 118.253 118.600 -0.142 0.000 2.413 62 c HA -0.086 4.493 4.570 0.016 0.000 0.276 62 c C 2.851 176.875 174.090 -0.110 0.000 1.248 62 c CA 1.832 58.082 56.329 -0.132 0.000 1.742 62 c CB -0.770 41.705 42.510 -0.058 0.000 2.017 62 c HN 0.525 nan 8.230 nan 0.000 0.481 63 Q N 0.646 120.412 119.800 -0.057 0.000 2.119 63 Q HA 0.044 4.394 4.340 0.016 0.000 0.201 63 Q C 2.184 178.171 176.000 -0.023 0.000 0.972 63 Q CA 2.128 57.917 55.803 -0.023 0.000 0.847 63 Q CB -0.438 28.306 28.738 0.011 0.000 0.903 63 Q HN 0.719 nan 8.270 nan 0.000 0.433 64 A N 0.184 122.982 122.820 -0.035 0.000 1.858 64 A HA -0.150 4.179 4.320 0.016 0.000 0.216 64 A C 1.936 179.540 177.584 0.032 0.000 1.190 64 A CA 1.532 53.611 52.037 0.071 0.000 0.617 64 A CB -0.970 18.170 19.000 0.234 0.000 0.827 64 A HN 0.470 nan 8.150 nan 0.000 0.443 65 L N 0.281 121.279 121.223 -0.375 0.000 2.079 65 L HA -0.109 4.240 4.340 0.016 0.000 0.210 65 L C 2.368 179.198 176.870 -0.067 0.000 1.081 65 L CA 2.654 57.250 54.840 -0.406 0.000 0.752 65 L CB -0.938 40.726 42.059 -0.659 0.000 0.896 65 L HN 0.301 nan 8.230 nan 0.000 0.433 66 S N -0.747 114.921 115.700 -0.052 0.000 2.368 66 S HA -0.079 4.400 4.470 0.016 0.000 0.224 66 S C 0.905 175.543 174.600 0.063 0.000 1.029 66 S CA 0.555 58.762 58.200 0.010 0.000 0.988 66 S CB -0.324 62.877 63.200 0.003 0.000 0.838 66 S HN 0.567 nan 8.310 nan 0.000 0.462 70 Q N 1.047 120.947 119.800 0.167 0.000 2.061 70 Q HA -0.161 4.189 4.340 0.016 0.000 0.204 70 Q C 2.026 178.133 176.000 0.178 0.000 0.984 70 Q CA 2.250 58.137 55.803 0.141 0.000 0.846 70 Q CB -0.312 28.497 28.738 0.119 0.000 0.902 70 Q HN 0.470 nan 8.270 nan 0.000 0.421 71 F N 0.726 120.703 119.950 0.044 0.000 2.043 71 F HA -0.313 4.219 4.527 0.007 0.000 0.297 71 F C 2.089 177.855 175.800 -0.057 0.000 1.118 71 F CA 1.595 59.576 58.000 -0.030 0.000 1.202 71 F CB -0.963 37.989 39.000 -0.080 0.000 0.965 71 F HN 0.060 nan 8.300 nan 0.000 0.482 72 Y N 0.210 120.426 120.300 -0.140 0.000 2.097 72 Y HA -0.239 4.319 4.550 0.014 0.000 0.282 72 Y C 2.557 178.351 175.900 -0.178 0.000 1.152 72 Y CA 2.061 60.005 58.100 -0.260 0.000 1.136 72 Y CB -0.862 37.533 38.460 -0.110 0.000 0.975 72 Y HN 0.068 nan 8.280 nan 0.000 0.498 73 L N -0.513 120.764 121.223 0.091 0.000 2.083 73 L HA -0.219 4.130 4.340 0.016 0.000 0.209 73 L C 2.019 178.891 176.870 0.003 0.000 1.083 73 L CA 1.622 56.488 54.840 0.044 0.000 0.752 73 L CB -0.332 41.761 42.059 0.056 0.000 0.899 73 L HN 0.343 nan 8.230 nan 0.000 0.433 74 E N -1.052 119.141 120.200 -0.011 0.000 2.162 74 E HA -0.047 4.313 4.350 0.016 0.000 0.193 74 E C 1.763 178.328 176.600 -0.058 0.000 0.953 74 E CA 0.359 56.751 56.400 -0.013 0.000 0.849 74 E CB 0.267 29.982 29.700 0.024 0.000 0.810 74 E HN 0.487 nan 8.360 nan 0.000 0.470 75 E N 0.916 121.029 120.200 -0.145 0.000 2.048 75 E HA 0.037 4.397 4.350 0.016 0.000 0.193 75 E C 1.043 177.459 176.600 -0.307 0.000 0.956 75 E CA 0.084 56.359 56.400 -0.209 0.000 0.846 75 E CB 0.207 29.770 29.700 -0.229 0.000 0.827 75 E HN -0.107 nan 8.360 nan 0.000 0.466 79 Q N 0.361 120.146 119.800 -0.024 0.000 2.197 79 Q HA -0.105 4.244 4.340 0.016 0.000 0.207 79 Q C 1.883 177.896 176.000 0.022 0.000 0.984 79 Q CA 1.811 57.609 55.803 -0.008 0.000 0.869 79 Q CB -0.277 28.442 28.738 -0.031 0.000 0.906 79 Q HN 0.444 nan 8.270 nan 0.000 0.426 80 A N 1.368 124.208 122.820 0.033 0.000 1.840 80 A HA -0.193 4.137 4.320 0.016 0.000 0.214 80 A C 1.805 179.440 177.584 0.084 0.000 1.198 80 A CA 1.268 53.366 52.037 0.100 0.000 0.608 80 A CB -0.440 18.645 19.000 0.142 0.000 0.839 80 A HN 0.322 nan 8.150 nan 0.000 0.443 81 E N 0.549 120.782 120.200 0.054 0.000 2.219 81 E HA -0.165 4.194 4.350 0.016 0.000 0.198 81 E C 0.161 176.769 176.600 0.013 0.000 0.998 81 E CA 1.129 57.543 56.400 0.023 0.000 0.818 81 E CB -0.210 29.500 29.700 0.017 0.000 0.741 81 E HN 0.509 nan 8.360 nan 0.000 0.477 82 N N 0.300 119.012 118.700 0.021 0.000 2.451 82 N HA 0.028 4.778 4.740 0.016 0.000 0.264 82 N C 0.466 175.993 175.510 0.028 0.000 1.167 82 N CA 0.202 53.263 53.050 0.018 0.000 0.898 82 N CB 1.118 39.613 38.487 0.013 0.000 1.176 82 N HN 0.242 nan 8.380 nan 0.000 0.507 83 Q N -0.175 119.651 119.800 0.042 0.000 2.181 83 Q HA 0.115 4.465 4.340 0.016 0.000 0.244 83 Q C -1.016 175.025 176.000 0.069 0.000 0.745 83 Q CA 0.198 56.037 55.803 0.060 0.000 0.934 83 Q CB 1.021 29.810 28.738 0.085 0.000 1.220 83 Q HN 0.007 nan 8.270 nan 0.000 0.478 84 D N 0.615 121.049 120.400 0.056 0.000 2.364 84 D HA 0.203 4.852 4.640 0.016 0.000 0.251 84 D C -2.288 173.983 176.300 -0.050 0.000 1.282 84 D CA -1.281 52.741 54.000 0.036 0.000 0.927 84 D CB 1.987 42.843 40.800 0.093 0.000 1.267 84 D HN 0.013 nan 8.370 nan 0.000 0.531 85 P HA -0.182 nan 4.420 nan 0.000 0.216 85 P C 1.056 178.285 177.300 -0.117 0.000 1.150 85 P CA 1.246 64.309 63.100 -0.062 0.000 0.837 85 P CB 0.676 32.355 31.700 -0.036 0.000 0.786 86 E N 0.273 120.400 120.200 -0.122 0.000 2.082 86 E HA -0.228 4.131 4.350 0.016 0.000 0.215 86 E C 1.487 177.910 176.600 -0.296 0.000 1.048 86 E CA 1.801 58.102 56.400 -0.166 0.000 0.869 86 E CB -1.569 28.073 29.700 -0.098 0.000 0.773 86 E HN 0.417 nan 8.360 nan 0.000 0.466 87 I N -0.915 119.396 120.570 -0.432 0.000 3.810 87 I HA 0.193 4.373 4.170 0.016 0.000 0.322 87 I C 1.614 177.599 176.117 -0.220 0.000 1.288 87 I CA 0.081 61.119 61.300 -0.436 0.000 1.143 87 I CB -0.255 37.340 38.000 -0.673 0.000 1.012 87 I HN -0.048 nan 8.210 nan 0.000 0.423 88 K N 1.742 122.041 120.400 -0.169 0.000 2.044 88 K HA -0.322 4.007 4.320 0.016 0.000 0.210 88 K C 1.747 178.327 176.600 -0.033 0.000 1.049 88 K CA 2.458 58.702 56.287 -0.072 0.000 0.927 88 K CB -0.221 32.242 32.500 -0.061 0.000 0.713 88 K HN 0.475 nan 8.250 nan 0.000 0.443 89 D N -0.476 119.888 120.400 -0.060 0.000 2.144 89 D HA -0.137 4.512 4.640 0.016 0.000 0.200 89 D C 1.670 178.033 176.300 0.104 0.000 0.978 89 D CA 1.376 55.375 54.000 -0.001 0.000 0.833 89 D CB 0.020 40.801 40.800 -0.031 0.000 0.961 89 D HN 0.431 nan 8.370 nan 0.000 0.470 90 H N -1.153 117.894 119.070 -0.039 0.000 2.389 90 H HA -0.037 4.528 4.556 0.015 0.000 0.299 90 H C 2.152 177.490 175.328 0.016 0.000 1.081 90 H CA 0.896 56.931 56.048 -0.022 0.000 1.345 90 H CB 0.411 30.140 29.762 -0.055 0.000 1.393 90 H HN 0.049 nan 8.280 nan 0.000 0.520 91 V N 1.390 121.394 119.914 0.150 0.000 2.343 91 V HA -0.266 3.863 4.120 0.016 0.000 0.247 91 V C 2.305 178.453 176.094 0.089 0.000 1.051 91 V CA 1.682 64.062 62.300 0.134 0.000 1.036 91 V CB -0.459 31.436 31.823 0.121 0.000 0.654 91 V HN 0.563 nan 8.190 nan 0.000 0.451 92 N N 0.506 119.247 118.700 0.069 0.000 2.084 92 N HA -0.157 4.593 4.740 0.016 0.000 0.190 92 N C 1.948 177.486 175.510 0.047 0.000 1.030 92 N CA 1.923 55.002 53.050 0.048 0.000 0.849 92 N CB -0.024 38.484 38.487 0.035 0.000 1.012 92 N HN 0.469 nan 8.380 nan 0.000 0.423 93 S N 1.186 116.921 115.700 0.059 0.000 2.383 93 S HA -0.148 4.332 4.470 0.016 0.000 0.229 93 S C 1.915 176.534 174.600 0.033 0.000 1.030 93 S CA 0.786 59.012 58.200 0.043 0.000 1.002 93 S CB -0.339 62.887 63.200 0.044 0.000 0.829 93 S HN 0.313 nan 8.310 nan 0.000 0.467 94 L N 2.134 123.385 121.223 0.046 0.000 2.056 94 L HA 0.093 4.443 4.340 0.016 0.000 0.207 94 L C 2.304 179.187 176.870 0.021 0.000 1.078 94 L CA 1.920 56.786 54.840 0.042 0.000 0.749 94 L CB -1.347 40.759 42.059 0.079 0.000 0.901 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 G N -1.110 107.706 108.800 0.028 0.000 2.440 95 G HA2 -0.254 3.715 3.960 0.016 0.000 0.218 95 G HA3 -0.254 3.715 3.960 0.016 0.000 0.218 95 G C 1.470 176.378 174.900 0.013 0.000 1.154 95 G CA 0.667 45.778 45.100 0.019 0.000 0.767 95 G HN 0.380 nan 8.290 nan 0.000 0.552 96 E N 0.969 121.178 120.200 0.015 0.000 2.077 96 E HA -0.074 4.285 4.350 0.016 0.000 0.193 96 E C 2.418 179.020 176.600 0.004 0.000 0.989 96 E CA 0.375 56.781 56.400 0.010 0.000 0.800 96 E CB -0.401 29.306 29.700 0.011 0.000 0.746 96 E HN 0.358 nan 8.360 nan 0.000 0.452 97 N N 0.633 119.336 118.700 0.004 0.000 2.272 97 N HA -0.160 4.590 4.740 0.016 0.000 0.185 97 N C 1.740 177.245 175.510 -0.009 0.000 1.014 97 N CA 0.521 53.569 53.050 -0.002 0.000 0.870 97 N CB -0.041 38.447 38.487 0.001 0.000 0.975 97 N HN 0.105 nan 8.380 nan 0.000 0.433 98 L N 1.743 122.959 121.223 -0.011 0.000 2.127 98 L HA 0.004 4.353 4.340 0.016 0.000 0.203 98 L C 1.958 178.824 176.870 -0.007 0.000 1.080 98 L CA 1.533 56.362 54.840 -0.018 0.000 0.768 98 L CB -0.412 41.633 42.059 -0.025 0.000 0.924 98 L HN -0.087 nan 8.230 nan 0.000 0.444 99 K N -1.151 119.249 120.400 0.000 0.000 2.032 99 K HA -0.151 4.178 4.320 0.016 0.000 0.209 99 K C 1.891 178.489 176.600 -0.004 0.000 1.048 99 K CA 1.942 58.231 56.287 0.003 0.000 0.927 99 K CB -0.536 31.968 32.500 0.006 0.000 0.712 99 K HN 0.338 nan 8.250 nan 0.000 0.441 100 T N 2.259 116.809 114.554 -0.006 0.000 2.607 100 T HA -0.178 4.182 4.350 0.016 0.000 0.267 100 T C 1.756 176.446 174.700 -0.017 0.000 1.049 100 T CA 1.472 63.566 62.100 -0.010 0.000 1.162 100 T CB -0.348 68.514 68.868 -0.009 0.000 0.863 100 T HN 0.115 nan 8.240 nan 0.000 0.424 101 L N 1.273 122.485 121.223 -0.018 0.000 2.127 101 L HA -0.022 4.327 4.340 0.016 0.000 0.211 101 L C 2.426 179.276 176.870 -0.033 0.000 1.089 101 L CA 1.744 56.569 54.840 -0.026 0.000 0.757 101 L CB -0.566 41.480 42.059 -0.022 0.000 0.899 101 L HN 0.113 nan 8.230 nan 0.000 0.434 102 R N -0.758 119.729 120.500 -0.021 0.000 2.066 102 R HA -0.125 4.225 4.340 0.016 0.000 0.232 102 R C 2.223 178.509 176.300 -0.024 0.000 1.131 102 R CA 1.760 57.850 56.100 -0.017 0.000 0.955 102 R CB -0.323 29.976 30.300 -0.003 0.000 0.851 102 R HN 0.459 nan 8.270 nan 0.000 0.432 103 L N 0.390 121.599 121.223 -0.023 0.000 1.970 103 L HA -0.217 4.132 4.340 0.016 0.000 0.212 103 L C 2.702 179.545 176.870 -0.045 0.000 1.071 103 L CA 1.358 56.182 54.840 -0.027 0.000 0.751 103 L CB -0.705 41.341 42.059 -0.022 0.000 0.889 103 L HN 0.193 nan 8.230 nan 0.000 0.432 104 R N 0.278 120.746 120.500 -0.053 0.000 2.170 104 R HA -0.127 4.222 4.340 0.016 0.000 0.242 104 R C 2.193 178.422 176.300 -0.119 0.000 1.145 104 R CA 1.197 57.251 56.100 -0.077 0.000 0.984 104 R CB -0.741 29.518 30.300 -0.067 0.000 0.869 104 R HN 0.454 nan 8.270 nan 0.000 0.455 105 L N 0.740 121.897 121.223 -0.110 0.000 2.093 105 L HA -0.142 4.207 4.340 0.016 0.000 0.208 105 L C 2.420 179.274 176.870 -0.026 0.000 1.085 105 L CA 1.490 56.261 54.840 -0.114 0.000 0.755 105 L CB -0.287 41.740 42.059 -0.053 0.000 0.904 105 L HN 0.260 nan 8.230 nan 0.000 0.435 106 R N -0.538 119.947 120.500 -0.025 0.000 2.300 106 R HA -0.045 4.305 4.340 0.016 0.000 0.199 106 R C 1.951 178.205 176.300 -0.078 0.000 0.920 106 R CA 0.193 56.288 56.100 -0.009 0.000 1.046 106 R CB -0.222 30.081 30.300 0.004 0.000 0.984 106 R HN 0.175 nan 8.270 nan 0.000 0.493 107 R N 0.335 120.771 120.500 -0.107 0.000 2.310 107 R HA 0.130 4.479 4.340 0.016 0.000 0.202 107 R C -0.331 175.829 176.300 -0.233 0.000 0.933 107 R CA 0.233 56.235 56.100 -0.163 0.000 1.054 107 R CB 0.311 30.549 30.300 -0.103 0.000 0.985 107 R HN 0.215 nan 8.270 nan 0.000 0.489 108 c N 1.321 119.818 118.600 -0.171 0.000 2.624 108 c HA 0.314 4.894 4.570 0.016 0.000 0.263 108 c C 0.491 174.635 174.090 0.090 0.000 1.587 108 c CA -0.889 55.390 56.329 -0.084 0.000 1.718 108 c CB -0.950 41.508 42.510 -0.086 0.000 3.050 108 c HN 0.622 nan 8.230 nan 0.000 0.517 109 H N 1.190 120.323 119.070 0.106 0.000 1.452 109 H HA -0.371 4.193 4.556 0.014 0.000 0.090 109 H C 2.213 177.611 175.328 0.118 0.000 1.222 109 H CA 2.445 58.548 56.048 0.091 0.000 1.901 109 H CB -0.822 28.975 29.762 0.060 0.000 2.257 109 H HN 0.379 nan 8.280 nan 0.000 0.961 110 R N 0.760 121.413 120.500 0.254 0.000 2.424 110 R HA -0.243 4.107 4.340 0.016 0.000 0.257 110 R C 2.548 178.757 176.300 -0.151 0.000 1.058 110 R CA 2.772 58.883 56.100 0.017 0.000 0.959 110 R CB -0.757 29.506 30.300 -0.061 0.000 0.886 110 R HN 0.333 nan 8.270 nan 0.000 0.476 111 F N -1.474 118.453 119.950 -0.038 0.000 2.148 111 F HA 0.181 4.715 4.527 0.013 0.000 0.285 111 F C 1.127 176.886 175.800 -0.068 0.000 1.092 111 F CA 0.490 58.443 58.000 -0.078 0.000 1.218 111 F CB -0.120 38.811 39.000 -0.115 0.000 1.059 111 F HN -0.134 nan 8.300 nan 0.000 0.490 112 L N 1.151 122.468 121.223 0.157 0.000 2.603 112 L HA 0.249 4.599 4.340 0.016 0.000 0.242 112 L C -2.052 174.855 176.870 0.061 0.000 1.169 112 L CA -1.206 53.673 54.840 0.064 0.000 1.029 112 L CB 0.843 42.926 42.059 0.040 0.000 1.361 112 L HN -0.048 nan 8.230 nan 0.000 0.439 113 P HA -0.070 nan 4.420 nan 0.000 0.221 113 P C 1.651 178.980 177.300 0.047 0.000 1.155 113 P CA 0.620 63.763 63.100 0.071 0.000 0.812 113 P CB 0.080 31.817 31.700 0.062 0.000 0.801 114 c N -0.998 117.619 118.600 0.029 0.000 2.460 114 c HA 0.052 4.631 4.570 0.016 0.000 0.291 114 c C 1.618 175.722 174.090 0.023 0.000 1.493 114 c CA 0.244 56.587 56.329 0.024 0.000 1.748 114 c CB -2.036 40.482 42.510 0.014 0.000 1.656 114 c HN 0.216 nan 8.230 nan 0.000 0.576 115 E N 0.167 120.382 120.200 0.026 0.000 2.562 115 E HA 0.123 4.483 4.350 0.016 0.000 0.214 115 E C -0.497 176.120 176.600 0.029 0.000 0.979 115 E CA -0.176 56.239 56.400 0.024 0.000 1.002 115 E CB 0.130 29.841 29.700 0.019 0.000 1.048 115 E HN 0.740 nan 8.360 nan 0.000 0.488 116 N N 2.935 121.659 118.700 0.040 0.000 2.420 116 N HA 0.060 4.810 4.740 0.016 0.000 0.249 116 N C -0.659 174.876 175.510 0.042 0.000 1.033 116 N CA -0.241 52.840 53.050 0.051 0.000 0.944 116 N CB 0.689 39.229 38.487 0.088 0.000 1.113 116 N HN 0.055 nan 8.380 nan 0.000 0.502 117 K N 1.178 121.599 120.400 0.034 0.000 2.297 117 K HA 0.166 4.496 4.320 0.016 0.000 0.286 117 K C -0.040 176.576 176.600 0.027 0.000 1.053 117 K CA -0.542 55.760 56.287 0.025 0.000 0.940 117 K CB 1.317 33.828 32.500 0.018 0.000 1.019 117 K HN 0.159 nan 8.250 nan 0.000 0.475 118 S N 2.178 117.889 115.700 0.019 0.000 2.575 118 S HA -0.061 4.418 4.470 0.016 0.000 0.295 118 S C 1.080 175.688 174.600 0.014 0.000 1.267 118 S CA -0.174 58.036 58.200 0.015 0.000 1.074 118 S CB 0.538 63.742 63.200 0.006 0.000 0.829 118 S HN 0.848 nan 8.310 nan 0.000 0.497 119 K N 4.335 124.745 120.400 0.018 0.000 2.097 119 K HA -0.059 4.271 4.320 0.016 0.000 0.205 119 K C 2.106 178.714 176.600 0.012 0.000 1.050 119 K CA 1.214 57.512 56.287 0.018 0.000 0.938 119 K CB -0.504 32.010 32.500 0.023 0.000 0.718 119 K HN 0.765 nan 8.250 nan 0.000 0.442 120 A N 0.776 123.599 122.820 0.006 0.000 1.902 120 A HA -0.116 4.213 4.320 0.016 0.000 0.217 120 A C 2.197 179.784 177.584 0.006 0.000 1.181 120 A CA 1.646 53.686 52.037 0.005 0.000 0.623 120 A CB -0.639 18.358 19.000 -0.005 0.000 0.818 120 A HN 0.170 nan 8.150 nan 0.000 0.443 121 V N 0.134 120.048 119.914 -0.001 0.000 2.407 121 V HA -0.200 3.929 4.120 0.016 0.000 0.248 121 V C 2.599 178.689 176.094 -0.008 0.000 1.055 121 V CA 2.087 64.379 62.300 -0.013 0.000 1.049 121 V CB -0.693 31.119 31.823 -0.019 0.000 0.662 121 V HN 0.486 nan 8.190 nan 0.000 0.455 122 E N 0.106 120.308 120.200 0.004 0.000 2.028 122 E HA -0.220 4.140 4.350 0.016 0.000 0.191 122 E C 2.293 178.906 176.600 0.021 0.000 0.988 122 E CA 1.342 57.750 56.400 0.012 0.000 0.799 122 E CB -0.427 29.283 29.700 0.016 0.000 0.755 122 E HN 0.679 nan 8.360 nan 0.000 0.447 123 Q N 0.299 120.112 119.800 0.022 0.000 2.062 123 Q HA -0.171 4.178 4.340 0.016 0.000 0.209 123 Q C 2.420 178.443 176.000 0.038 0.000 0.996 123 Q CA 1.621 57.441 55.803 0.028 0.000 0.859 123 Q CB -0.312 28.440 28.738 0.025 0.000 0.920 123 Q HN 0.300 nan 8.270 nan 0.000 0.415 124 I N 0.674 121.263 120.570 0.032 0.000 2.163 124 I HA -0.320 3.859 4.170 0.016 0.000 0.243 124 I C 2.097 178.254 176.117 0.067 0.000 1.085 124 I CA 1.370 62.694 61.300 0.040 0.000 1.347 124 I CB -0.324 37.680 38.000 0.007 0.000 1.044 124 I HN 0.173 nan 8.210 nan 0.000 0.408 125 K N 0.586 121.009 120.400 0.037 0.000 2.152 125 K HA -0.163 4.167 4.320 0.016 0.000 0.206 125 K C 1.843 178.537 176.600 0.158 0.000 1.048 125 K CA 1.235 57.566 56.287 0.074 0.000 0.933 125 K CB -0.261 32.253 32.500 0.023 0.000 0.721 125 K HN 0.367 nan 8.250 nan 0.000 0.447 126 N N 1.173 119.932 118.700 0.098 0.000 2.062 126 N HA -0.120 4.630 4.740 0.016 0.000 0.191 126 N C 1.920 177.484 175.510 0.089 0.000 1.042 126 N CA 1.440 54.539 53.050 0.082 0.000 0.845 126 N CB -0.546 37.971 38.487 0.050 0.000 1.024 126 N HN 0.144 nan 8.380 nan 0.000 0.424 127 A N 1.133 124.006 122.820 0.087 0.000 1.927 127 A HA -0.214 4.116 4.320 0.016 0.000 0.220 127 A C 2.138 179.785 177.584 0.105 0.000 1.185 127 A CA 1.487 53.572 52.037 0.080 0.000 0.639 127 A CB -1.138 17.909 19.000 0.079 0.000 0.820 127 A HN 0.363 nan 8.150 nan 0.000 0.451 128 F N 1.392 121.339 119.950 -0.004 0.000 2.134 128 F HA -0.186 4.352 4.527 0.017 0.000 0.299 128 F C 2.015 177.809 175.800 -0.009 0.000 1.097 128 F CA 2.120 60.114 58.000 -0.009 0.000 1.264 128 F CB -0.256 38.731 39.000 -0.021 0.000 1.001 128 F HN 0.230 nan 8.300 nan 0.000 0.479 129 N N 0.591 119.274 118.700 -0.027 0.000 2.331 129 N HA -0.150 4.599 4.740 0.016 0.000 0.180 129 N C 1.672 177.106 175.510 -0.127 0.000 1.019 129 N CA 0.863 53.827 53.050 -0.143 0.000 0.881 129 N CB -0.360 38.139 38.487 0.021 0.000 0.972 129 N HN 0.393 nan 8.380 nan 0.000 0.435 130 K N 0.860 121.223 120.400 -0.062 0.000 2.525 130 K HA 0.115 4.445 4.320 0.016 0.000 0.192 130 K C 1.269 177.829 176.600 -0.067 0.000 1.029 130 K CA 0.176 56.435 56.287 -0.046 0.000 1.029 130 K CB 0.194 32.687 32.500 -0.011 0.000 0.814 130 K HN 0.115 nan 8.250 nan 0.000 0.503 131 L N 0.332 121.482 121.223 -0.122 0.000 2.664 131 L HA 0.077 4.426 4.340 0.016 0.000 0.233 131 L C 0.611 177.377 176.870 -0.173 0.000 1.113 131 L CA -0.110 54.659 54.840 -0.118 0.000 0.896 131 L CB 0.032 42.031 42.059 -0.100 0.000 1.163 131 L HN 0.239 nan 8.230 nan 0.000 0.497 132 Q N 0.128 119.778 119.800 -0.249 0.000 1.932 132 Q HA -0.445 3.904 4.340 0.016 0.000 0.407 132 Q C 1.184 177.023 176.000 -0.269 0.000 0.787 132 Q CA 2.103 57.761 55.803 -0.242 0.000 0.852 132 Q CB -0.905 27.758 28.738 -0.125 0.000 3.472 132 Q HN 0.378 nan 8.270 nan 0.000 0.793 133 E N 0.604 120.718 120.200 -0.144 0.000 2.204 133 E HA -0.153 4.206 4.350 0.016 0.000 0.194 133 E C 1.593 178.178 176.600 -0.025 0.000 0.989 133 E CA 1.220 57.558 56.400 -0.103 0.000 0.824 133 E CB 0.101 29.787 29.700 -0.023 0.000 0.756 133 E HN 0.188 nan 8.360 nan 0.000 0.477 134 K N -0.432 119.973 120.400 0.007 0.000 2.283 134 K HA -0.034 4.296 4.320 0.016 0.000 0.202 134 K C 1.679 178.322 176.600 0.072 0.000 1.048 134 K CA 0.954 57.303 56.287 0.103 0.000 0.948 134 K CB -0.337 32.190 32.500 0.046 0.000 0.742 134 K HN 0.234 nan 8.250 nan 0.000 0.458 135 G N 0.400 109.140 108.800 -0.101 0.000 2.403 135 G HA2 -0.184 3.785 3.960 0.016 0.000 0.216 135 G HA3 -0.184 3.785 3.960 0.016 0.000 0.216 135 G C 1.464 176.410 174.900 0.076 0.000 1.154 135 G CA 0.564 45.589 45.100 -0.126 0.000 0.784 135 G HN 0.231 nan 8.290 nan 0.000 0.538 136 I N -0.456 120.087 120.570 -0.046 0.000 2.335 136 I HA -0.198 3.981 4.170 0.016 0.000 0.251 136 I C 2.330 178.431 176.117 -0.026 0.000 1.129 136 I CA 0.941 62.276 61.300 0.057 0.000 1.402 136 I CB -0.201 37.678 38.000 -0.200 0.000 1.069 136 I HN 0.124 nan 8.210 nan 0.000 0.424 137 Y N 0.607 120.955 120.300 0.081 0.000 2.286 137 Y HA -0.174 4.387 4.550 0.018 0.000 0.293 137 Y C 2.530 178.473 175.900 0.072 0.000 1.124 137 Y CA 1.128 59.263 58.100 0.058 0.000 1.178 137 Y CB -0.510 37.967 38.460 0.029 0.000 1.010 137 Y HN 0.010 nan 8.280 nan 0.000 0.536 138 K N 1.320 121.862 120.400 0.237 0.000 2.057 138 K HA -0.009 4.320 4.320 0.016 0.000 0.207 138 K C 1.142 177.834 176.600 0.153 0.000 1.049 138 K CA 0.959 57.347 56.287 0.170 0.000 0.931 138 K CB -0.605 31.984 32.500 0.148 0.000 0.714 138 K HN 0.152 nan 8.250 nan 0.000 0.440 142 E N 0.525 120.793 120.200 0.113 0.000 2.444 142 E HA 0.257 4.616 4.350 0.016 0.000 0.191 142 E C 0.741 177.389 176.600 0.080 0.000 1.041 142 E CA -0.232 56.206 56.400 0.063 0.000 0.883 142 E CB 0.011 29.726 29.700 0.025 0.000 1.024 142 E HN 0.428 nan 8.360 nan 0.000 0.470 143 F N 3.159 123.125 119.950 0.028 0.000 2.202 143 F HA -0.234 4.300 4.527 0.013 0.000 0.301 143 F C 2.072 177.926 175.800 0.091 0.000 1.082 143 F CA 1.902 59.955 58.000 0.088 0.000 1.313 143 F CB 0.125 39.173 39.000 0.080 0.000 1.024 143 F HN 0.119 nan 8.300 nan 0.000 0.495 144 D N 0.268 120.731 120.400 0.106 0.000 2.117 144 D HA -0.246 4.403 4.640 0.016 0.000 0.197 144 D C 2.294 178.509 176.300 -0.141 0.000 0.987 144 D CA 1.716 55.714 54.000 -0.004 0.000 0.829 144 D CB -1.002 39.819 40.800 0.037 0.000 0.961 144 D HN 0.426 nan 8.370 nan 0.000 0.460 145 I N -0.140 120.335 120.570 -0.157 0.000 2.335 145 I HA -0.230 3.949 4.170 0.016 0.000 0.251 145 I C 2.383 178.202 176.117 -0.497 0.000 1.129 145 I CA 0.766 61.867 61.300 -0.332 0.000 1.402 145 I CB -0.341 37.473 38.000 -0.311 0.000 1.069 145 I HN -0.095 nan 8.210 nan 0.000 0.424 146 F N 1.978 121.610 119.950 -0.529 0.000 2.075 146 F HA -0.189 4.346 4.527 0.013 0.000 0.297 146 F C 2.303 177.844 175.800 -0.432 0.000 1.113 146 F CA 1.473 59.169 58.000 -0.507 0.000 1.218 146 F CB -0.592 38.045 39.000 -0.604 0.000 0.984 146 F HN -0.096 nan 8.300 nan 0.000 0.472 147 I N 0.498 120.715 120.570 -0.588 0.000 2.248 147 I HA -0.398 3.782 4.170 0.016 0.000 0.248 147 I C 1.954 177.891 176.117 -0.299 0.000 1.107 147 I CA 1.551 62.538 61.300 -0.521 0.000 1.373 147 I CB -0.765 37.040 38.000 -0.324 0.000 1.055 147 I HN 0.196 nan 8.210 nan 0.000 0.418 148 N N 0.351 118.913 118.700 -0.230 0.000 2.084 148 N HA -0.206 4.543 4.740 0.016 0.000 0.190 148 N C 1.791 177.320 175.510 0.031 0.000 1.030 148 N CA 1.443 54.429 53.050 -0.107 0.000 0.849 148 N CB -0.563 37.850 38.487 -0.124 0.000 1.012 148 N HN 0.280 nan 8.380 nan 0.000 0.423 149 Y N 1.252 121.507 120.300 -0.076 0.000 2.145 149 Y HA -0.021 4.537 4.550 0.014 0.000 0.286 149 Y C 2.320 178.178 175.900 -0.070 0.000 1.145 149 Y CA 0.095 58.174 58.100 -0.035 0.000 1.148 149 Y CB -0.996 37.477 38.460 0.021 0.000 0.981 149 Y HN 0.038 nan 8.280 nan 0.000 0.507 150 I N 0.047 120.576 120.570 -0.068 0.000 2.118 150 I HA -0.379 3.801 4.170 0.016 0.000 0.241 150 I C 2.550 178.666 176.117 -0.001 0.000 1.070 150 I CA 2.015 63.213 61.300 -0.171 0.000 1.327 150 I CB -0.445 37.296 38.000 -0.432 0.000 1.034 150 I HN 0.259 nan 8.210 nan 0.000 0.405 151 E N 0.991 121.169 120.200 -0.036 0.000 2.049 151 E HA -0.290 4.070 4.350 0.016 0.000 0.198 151 E C 2.235 178.864 176.600 0.048 0.000 1.007 151 E CA 1.598 57.998 56.400 0.001 0.000 0.809 151 E CB -0.090 29.595 29.700 -0.025 0.000 0.749 151 E HN 0.492 nan 8.360 nan 0.000 0.450 152 A N 0.792 123.658 122.820 0.076 0.000 1.859 152 A HA -0.207 4.123 4.320 0.016 0.000 0.217 152 A C 1.339 178.961 177.584 0.063 0.000 1.198 152 A CA 1.562 53.640 52.037 0.069 0.000 0.629 152 A CB -1.139 17.921 19.000 0.099 0.000 0.830 152 A HN 0.567 nan 8.150 nan 0.000 0.446 156 I N 2.676 123.134 120.570 -0.186 0.000 3.309 156 I HA 0.176 4.356 4.170 0.016 0.000 0.287 156 I C 0.039 176.001 176.117 -0.259 0.000 1.221 156 I CA 0.530 61.705 61.300 -0.209 0.000 1.575 156 I CB -0.454 37.409 38.000 -0.229 0.000 1.254 156 I HN 0.008 nan 8.210 nan 0.000 0.600 157 K N 0.000 120.279 120.400 -0.202 0.000 2.780 157 K HA 0.000 4.329 4.320 0.016 0.000 0.191 157 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 157 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543