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 2inp_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVNALYDYKF EPKDKVENFH GMQLLYVYWP DHLLFCAPFA LLVQPGMTFS DATA SEQUENCE ALVDEILKPA TAAHPDSAKA DFLNAEWLLN DEPFTPKADA SLKEQGIDHK DATA SEQUENCE SMLTVTTPGL KGMANAGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 V N 4.855 124.755 119.914 -0.023 0.000 2.521 3 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 3 V C 0.245 176.252 176.094 -0.144 0.000 1.034 3 V CA -0.376 61.859 62.300 -0.108 0.000 1.045 3 V CB 0.539 32.268 31.823 -0.157 0.000 0.974 3 V HN 0.752 nan 8.190 nan 0.000 0.480 4 N N 3.638 122.237 118.700 -0.170 0.000 2.499 4 N HA 0.737 5.477 4.740 -0.000 0.000 0.281 4 N C -0.168 175.197 175.510 -0.241 0.000 1.098 4 N CA -0.026 52.931 53.050 -0.155 0.000 0.979 4 N CB 1.872 40.296 38.487 -0.106 0.000 1.121 4 N HN 0.901 nan 8.380 nan 0.000 0.466 5 A N 0.748 123.440 122.820 -0.214 0.000 2.586 5 A HA 0.400 4.720 4.320 -0.000 0.000 0.290 5 A C -0.511 176.983 177.584 -0.150 0.000 1.086 5 A CA -0.478 51.389 52.037 -0.284 0.000 0.665 5 A CB 0.595 19.287 19.000 -0.514 0.000 1.279 5 A HN 0.414 nan 8.150 nan 0.000 0.423 6 L N 0.836 122.021 121.223 -0.064 0.000 2.653 6 L HA 0.377 4.717 4.340 -0.000 0.000 0.232 6 L C -0.348 176.667 176.870 0.242 0.000 1.169 6 L CA 0.756 55.655 54.840 0.099 0.000 0.951 6 L CB -1.755 40.408 42.059 0.173 0.000 1.181 6 L HN 0.705 nan 8.230 nan 0.000 0.460 7 Y N -5.317 115.037 120.300 0.090 0.000 2.818 7 Y HA 0.418 4.968 4.550 -0.000 0.000 0.341 7 Y C -0.728 175.227 175.900 0.090 0.000 1.283 7 Y CA -2.205 55.941 58.100 0.078 0.000 1.075 7 Y CB 0.168 38.677 38.460 0.082 0.000 1.370 7 Y HN -0.137 nan 8.280 nan 0.000 0.448 8 D N 1.233 121.773 120.400 0.234 0.000 2.348 8 D HA 0.045 4.684 4.640 -0.000 0.000 0.259 8 D C -1.335 175.011 176.300 0.077 0.000 1.296 8 D CA 0.444 54.500 54.000 0.094 0.000 0.931 8 D CB -0.179 40.655 40.800 0.057 0.000 1.067 8 D HN 0.562 nan 8.370 nan 0.000 0.503 9 Y N 4.133 124.318 120.300 -0.192 0.000 2.627 9 Y HA 0.314 4.864 4.550 -0.000 0.000 0.347 9 Y C -0.848 174.999 175.900 -0.088 0.000 1.099 9 Y CA -0.409 57.578 58.100 -0.189 0.000 1.408 9 Y CB 0.074 38.394 38.460 -0.234 0.000 1.247 9 Y HN 0.081 nan 8.280 nan 0.000 0.506 10 K N 5.109 125.213 120.400 -0.493 0.000 2.535 10 K HA 0.492 4.812 4.320 -0.000 0.000 0.250 10 K C -1.821 174.329 176.600 -0.749 0.000 0.948 10 K CA -0.363 55.697 56.287 -0.380 0.000 0.796 10 K CB 1.196 33.575 32.500 -0.202 0.000 1.216 10 K HN 0.370 nan 8.250 nan 0.000 0.432 11 F N 0.483 120.374 119.950 -0.097 0.000 2.613 11 F HA 0.389 4.916 4.527 -0.000 0.000 0.314 11 F C 0.404 176.184 175.800 -0.035 0.000 1.075 11 F CA -1.064 56.885 58.000 -0.085 0.000 0.945 11 F CB 1.549 40.467 39.000 -0.138 0.000 1.310 11 F HN 0.199 nan 8.300 nan 0.000 0.467 12 E N 1.892 122.188 120.200 0.160 0.000 2.392 12 E HA 0.184 4.534 4.350 -0.000 0.000 0.264 12 E C -2.263 174.408 176.600 0.117 0.000 1.024 12 E CA -1.589 54.874 56.400 0.105 0.000 0.903 12 E CB 0.048 29.794 29.700 0.077 0.000 0.963 12 E HN 0.199 nan 8.360 nan 0.000 0.432 13 P HA 0.014 nan 4.420 nan 0.000 0.264 13 P C 0.744 178.107 177.300 0.104 0.000 1.193 13 P CA -0.083 63.079 63.100 0.103 0.000 0.763 13 P CB 0.628 32.392 31.700 0.106 0.000 0.810 14 K N 1.524 121.980 120.400 0.094 0.000 2.147 14 K HA -0.101 4.218 4.320 -0.000 0.000 0.205 14 K C 0.155 176.848 176.600 0.154 0.000 1.049 14 K CA 1.411 57.752 56.287 0.089 0.000 0.936 14 K CB -0.075 32.463 32.500 0.064 0.000 0.722 14 K HN 0.503 nan 8.250 nan 0.000 0.446 15 D N 1.097 121.636 120.400 0.232 0.000 2.738 15 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 15 D C -0.312 176.305 176.300 0.527 0.000 1.270 15 D CA -0.036 54.236 54.000 0.454 0.000 0.833 15 D CB 0.196 41.214 40.800 0.364 0.000 1.040 15 D HN -0.024 nan 8.370 nan 0.000 0.487 16 K N 0.595 121.205 120.400 0.350 0.000 2.489 16 K HA -0.011 4.309 4.320 -0.000 0.000 0.278 16 K C 1.446 178.204 176.600 0.263 0.000 1.000 16 K CA -0.192 56.250 56.287 0.258 0.000 1.012 16 K CB 1.640 34.222 32.500 0.136 0.000 0.903 16 K HN -0.137 nan 8.250 nan 0.000 0.485 17 V N 3.554 123.433 119.914 -0.059 0.000 2.428 17 V HA -0.310 3.809 4.120 -0.000 0.000 0.255 17 V C 1.358 177.398 176.094 -0.090 0.000 1.080 17 V CA 2.128 64.103 62.300 -0.542 0.000 1.083 17 V CB -0.279 31.200 31.823 -0.573 0.000 0.665 17 V HN 0.747 nan 8.190 nan 0.000 0.461 18 E N 0.316 120.511 120.200 -0.010 0.000 2.268 18 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 18 E C 1.766 178.323 176.600 -0.071 0.000 0.995 18 E CA 1.003 57.387 56.400 -0.028 0.000 0.836 18 E CB -0.306 29.382 29.700 -0.020 0.000 0.763 18 E HN 0.659 nan 8.360 nan 0.000 0.491 19 N N -0.521 118.158 118.700 -0.035 0.000 2.398 19 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 19 N C -0.006 175.139 175.510 -0.609 0.000 1.122 19 N CA 0.381 53.246 53.050 -0.307 0.000 0.866 19 N CB 0.161 38.473 38.487 -0.292 0.000 0.970 19 N HN 0.195 nan 8.380 nan 0.000 0.462 20 F N 0.510 120.320 119.950 -0.233 0.000 2.668 20 F HA 0.229 4.756 4.527 -0.000 0.000 0.297 20 F C 0.368 176.157 175.800 -0.019 0.000 1.124 20 F CA -0.351 57.590 58.000 -0.100 0.000 1.353 20 F CB -0.318 38.635 39.000 -0.079 0.000 0.992 20 F HN 0.061 nan 8.300 nan 0.000 0.524 21 H N -0.396 118.687 119.070 0.022 0.000 2.741 21 H HA -0.203 4.353 4.556 -0.000 0.000 0.305 21 H C 1.666 177.004 175.328 0.017 0.000 1.169 21 H CA 0.778 56.828 56.048 0.003 0.000 1.144 21 H CB -1.427 28.326 29.762 -0.014 0.000 1.397 21 H HN 0.630 nan 8.280 nan 0.000 0.409 22 G N -1.392 107.456 108.800 0.079 0.000 2.234 22 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 22 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 22 G C 0.436 175.363 174.900 0.045 0.000 0.997 22 G CA 0.414 45.546 45.100 0.053 0.000 0.623 22 G HN 0.351 nan 8.290 nan 0.000 0.514 23 M N 0.034 119.686 119.600 0.088 0.000 2.679 23 M HA 0.630 5.110 4.480 -0.000 0.000 0.287 23 M C 0.385 176.681 176.300 -0.007 0.000 1.202 23 M CA -0.350 54.983 55.300 0.056 0.000 0.911 23 M CB 0.826 33.482 32.600 0.094 0.000 1.556 23 M HN 0.208 nan 8.290 nan 0.000 0.511 24 Q N 0.337 120.104 119.800 -0.055 0.000 2.445 24 Q HA 0.738 5.078 4.340 -0.000 0.000 0.281 24 Q C -1.438 174.486 176.000 -0.125 0.000 1.101 24 Q CA -0.872 54.865 55.803 -0.109 0.000 0.833 24 Q CB 2.898 31.599 28.738 -0.061 0.000 1.416 24 Q HN 0.527 nan 8.270 nan 0.000 0.451 25 L N 1.458 122.601 121.223 -0.133 0.000 2.334 25 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 25 L C -0.988 175.629 176.870 -0.421 0.000 1.036 25 L CA -0.803 53.821 54.840 -0.360 0.000 0.807 25 L CB 1.271 42.978 42.059 -0.587 0.000 1.231 25 L HN 0.370 nan 8.230 nan 0.000 0.438 26 L N 2.114 123.042 121.223 -0.493 0.000 2.445 26 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 26 L C -1.642 174.938 176.870 -0.482 0.000 0.974 26 L CA -0.131 54.461 54.840 -0.414 0.000 0.822 26 L CB 1.944 43.886 42.059 -0.195 0.000 1.339 26 L HN 0.246 nan 8.230 nan 0.000 0.409 27 Y N 3.364 123.664 120.300 0.000 0.000 2.409 27 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 27 Y C -0.383 175.563 175.900 0.077 0.000 1.033 27 Y CA -0.986 57.135 58.100 0.035 0.000 1.094 27 Y CB 2.163 40.625 38.460 0.004 0.000 1.210 27 Y HN 0.317 nan 8.280 nan 0.000 0.456 28 V N 3.403 123.480 119.914 0.272 0.000 2.588 28 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 28 V C -1.364 174.847 176.094 0.196 0.000 1.042 28 V CA -1.336 61.103 62.300 0.232 0.000 0.877 28 V CB 1.866 33.813 31.823 0.207 0.000 0.996 28 V HN 0.774 nan 8.190 nan 0.000 0.425 29 Y N 4.054 124.381 120.300 0.044 0.000 2.328 29 Y HA 0.503 5.053 4.550 -0.000 0.000 0.333 29 Y C -1.173 174.789 175.900 0.104 0.000 0.958 29 Y CA -0.919 57.188 58.100 0.011 0.000 1.167 29 Y CB 1.348 39.821 38.460 0.023 0.000 1.151 29 Y HN 0.783 nan 8.280 nan 0.000 0.470 30 W N 11.304 132.508 121.300 -0.160 0.000 2.298 30 W HA 0.484 5.144 4.660 -0.000 0.000 0.327 30 W C -2.816 173.517 176.519 -0.310 0.000 0.988 30 W CA -3.511 53.673 57.345 -0.268 0.000 1.448 30 W CB 0.555 29.933 29.460 -0.138 0.000 1.243 30 W HN 0.433 nan 8.180 nan 0.000 0.388 31 P HA -0.034 nan 4.420 nan 0.000 0.268 31 P C 0.000 177.098 177.300 -0.337 0.000 1.208 31 P CA 1.124 63.909 63.100 -0.525 0.000 0.777 31 P CB 0.652 32.075 31.700 -0.461 0.000 0.875 32 D N -0.490 119.722 120.400 -0.312 0.000 3.076 32 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 32 D C -0.377 175.303 176.300 -1.034 0.000 1.156 32 D CA 1.233 54.920 54.000 -0.523 0.000 0.921 32 D CB -1.865 38.623 40.800 -0.519 0.000 1.113 32 D HN 0.665 nan 8.370 nan 0.000 0.418 33 H N -0.541 118.230 119.070 -0.498 0.000 2.624 33 H HA 0.335 4.891 4.556 -0.000 0.000 0.233 33 H C 1.412 176.585 175.328 -0.259 0.000 1.376 33 H CA -0.355 55.327 56.048 -0.609 0.000 1.137 33 H CB -0.015 28.980 29.762 -1.278 0.000 1.867 33 H HN 0.009 nan 8.280 nan 0.000 0.547 34 L N 0.542 121.711 121.223 -0.090 0.000 2.651 34 L HA -0.148 4.192 4.340 -0.000 0.000 0.236 34 L C 1.960 178.820 176.870 -0.017 0.000 1.173 34 L CA 0.372 55.249 54.840 0.061 0.000 0.843 34 L CB -0.205 41.956 42.059 0.170 0.000 0.964 34 L HN 0.440 nan 8.230 nan 0.000 0.454 35 L N -0.034 120.871 121.223 -0.530 0.000 2.042 35 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 35 L C 0.659 177.273 176.870 -0.427 0.000 1.076 35 L CA 1.529 55.856 54.840 -0.855 0.000 0.749 35 L CB -0.297 41.125 42.059 -1.061 0.000 0.893 35 L HN -0.048 nan 8.230 nan 0.000 0.432 36 F N -0.168 119.806 119.950 0.039 0.000 2.413 36 F HA 0.155 4.682 4.527 -0.000 0.000 0.359 36 F C 1.897 177.709 175.800 0.020 0.000 1.122 36 F CA -0.473 57.570 58.000 0.071 0.000 1.160 36 F CB 0.034 39.056 39.000 0.036 0.000 1.146 36 F HN 0.202 nan 8.300 nan 0.000 0.514 37 C N 0.997 120.403 119.300 0.177 0.000 2.419 37 C HA 0.449 4.909 4.460 -0.000 0.000 0.283 37 C C 1.033 176.048 174.990 0.042 0.000 1.373 37 C CA 0.204 59.286 59.018 0.106 0.000 1.781 37 C CB -1.577 26.221 27.740 0.097 0.000 1.886 37 C HN 0.809 nan 8.230 nan 0.000 0.520 38 A N -0.232 122.599 122.820 0.017 0.000 2.594 38 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 38 A C -2.940 174.559 177.584 -0.142 0.000 1.071 38 A CA -1.163 50.831 52.037 -0.072 0.000 0.685 38 A CB 0.182 19.158 19.000 -0.039 0.000 1.285 38 A HN 0.164 nan 8.150 nan 0.000 0.405 39 P HA 0.276 nan 4.420 nan 0.000 0.265 39 P C -0.639 176.608 177.300 -0.088 0.000 1.187 39 P CA 0.369 63.368 63.100 -0.168 0.000 0.766 39 P CB -0.010 31.626 31.700 -0.107 0.000 0.820 40 F N 0.918 120.936 119.950 0.114 0.000 2.496 40 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 40 F C 1.139 177.045 175.800 0.176 0.000 1.155 40 F CA -0.372 57.679 58.000 0.085 0.000 1.302 40 F CB -0.180 38.810 39.000 -0.017 0.000 1.159 40 F HN 0.203 nan 8.300 nan 0.000 0.595 41 A N 4.431 127.471 122.820 0.366 0.000 2.273 41 A HA 0.752 5.072 4.320 -0.000 0.000 0.315 41 A C -0.940 176.693 177.584 0.081 0.000 1.256 41 A CA -0.604 51.588 52.037 0.257 0.000 0.851 41 A CB 0.200 19.391 19.000 0.319 0.000 1.172 41 A HN 0.738 nan 8.150 nan 0.000 0.508 42 L N 2.344 123.535 121.223 -0.054 0.000 2.346 42 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 42 L C -0.727 176.084 176.870 -0.098 0.000 1.007 42 L CA -0.877 53.919 54.840 -0.074 0.000 0.818 42 L CB 1.878 43.882 42.059 -0.092 0.000 1.284 42 L HN 0.625 nan 8.230 nan 0.000 0.424 43 L N 3.669 124.864 121.223 -0.046 0.000 2.280 43 L HA 0.692 5.032 4.340 -0.000 0.000 0.287 43 L C -0.817 176.035 176.870 -0.029 0.000 1.023 43 L CA -0.103 54.730 54.840 -0.012 0.000 0.819 43 L CB 1.473 43.570 42.059 0.062 0.000 1.212 43 L HN 0.345 nan 8.230 nan 0.000 0.420 44 V N 3.959 123.849 119.914 -0.040 0.000 2.925 44 V HA 0.413 4.532 4.120 -0.000 0.000 0.311 44 V C -0.712 175.359 176.094 -0.037 0.000 1.104 44 V CA -0.864 61.402 62.300 -0.056 0.000 0.954 44 V CB 2.468 34.238 31.823 -0.089 0.000 1.022 44 V HN 0.585 nan 8.190 nan 0.000 0.427 45 Q N 4.784 124.563 119.800 -0.035 0.000 2.271 45 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 45 Q C -1.680 174.303 176.000 -0.028 0.000 1.051 45 Q CA -1.562 54.226 55.803 -0.025 0.000 0.901 45 Q CB 1.104 29.828 28.738 -0.023 0.000 1.174 45 Q HN 0.435 nan 8.270 nan 0.000 0.385 46 P HA -0.134 nan 4.420 nan 0.000 0.218 46 P C 1.122 178.418 177.300 -0.008 0.000 1.149 46 P CA 1.294 64.383 63.100 -0.019 0.000 0.817 46 P CB 0.197 31.885 31.700 -0.019 0.000 0.785 47 G N 0.033 108.828 108.800 -0.008 0.000 2.443 47 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 47 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 47 G C 0.805 175.703 174.900 -0.004 0.000 1.131 47 G CA 0.113 45.211 45.100 -0.003 0.000 0.775 47 G HN 0.326 nan 8.290 nan 0.000 0.547 48 M N 2.381 121.973 119.600 -0.013 0.000 2.247 48 M HA 0.198 4.678 4.480 -0.000 0.000 0.318 48 M C 0.719 177.016 176.300 -0.003 0.000 1.054 48 M CA 0.491 55.780 55.300 -0.019 0.000 1.117 48 M CB 0.468 33.043 32.600 -0.041 0.000 1.515 48 M HN 0.145 nan 8.290 nan 0.000 0.442 49 T N 1.186 115.741 114.554 0.002 0.000 2.902 49 T HA 0.257 4.607 4.350 -0.000 0.000 0.280 49 T C 0.614 175.348 174.700 0.056 0.000 0.992 49 T CA -0.602 61.522 62.100 0.041 0.000 1.015 49 T CB 0.769 69.659 68.868 0.037 0.000 1.044 49 T HN 0.740 nan 8.240 nan 0.000 0.520 50 F N 1.445 121.358 119.950 -0.061 0.000 2.091 50 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 50 F C 2.824 178.578 175.800 -0.076 0.000 1.103 50 F CA 2.520 60.465 58.000 -0.092 0.000 1.228 50 F CB -0.249 38.672 39.000 -0.131 0.000 0.984 50 F HN 0.751 nan 8.300 nan 0.000 0.477 51 S N -0.094 115.660 115.700 0.090 0.000 2.414 51 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 51 S C 2.177 176.757 174.600 -0.033 0.000 1.022 51 S CA 0.450 58.669 58.200 0.032 0.000 0.958 51 S CB -0.917 62.325 63.200 0.070 0.000 0.797 51 S HN 0.391 nan 8.310 nan 0.000 0.493 52 A N 2.494 125.294 122.820 -0.034 0.000 1.892 52 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 52 A C 2.217 179.737 177.584 -0.107 0.000 1.188 52 A CA 1.781 53.786 52.037 -0.054 0.000 0.631 52 A CB -0.990 17.986 19.000 -0.040 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.447 53 L N 0.021 121.140 121.223 -0.173 0.000 2.012 53 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 53 L C 2.338 179.045 176.870 -0.271 0.000 1.073 53 L CA 2.251 56.936 54.840 -0.258 0.000 0.748 53 L CB -0.598 41.226 42.059 -0.392 0.000 0.891 53 L HN 0.148 nan 8.230 nan 0.000 0.431 54 V N 0.129 119.872 119.914 -0.284 0.000 2.343 54 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 54 V C 2.175 178.227 176.094 -0.070 0.000 1.051 54 V CA 2.113 64.323 62.300 -0.150 0.000 1.036 54 V CB -0.841 30.981 31.823 -0.001 0.000 0.654 54 V HN 0.518 nan 8.190 nan 0.000 0.451 55 D N -0.705 119.662 120.400 -0.054 0.000 2.216 55 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 55 D C 2.167 178.436 176.300 -0.053 0.000 0.960 55 D CA 0.780 54.764 54.000 -0.028 0.000 0.861 55 D CB 0.060 40.854 40.800 -0.010 0.000 0.985 55 D HN 0.484 nan 8.370 nan 0.000 0.493 56 E N -0.396 119.759 120.200 -0.075 0.000 2.170 56 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 56 E C 1.399 177.937 176.600 -0.104 0.000 0.981 56 E CA 0.465 56.819 56.400 -0.077 0.000 0.830 56 E CB 0.549 30.207 29.700 -0.069 0.000 0.775 56 E HN 0.135 nan 8.360 nan 0.000 0.470 57 I N -0.782 119.704 120.570 -0.140 0.000 3.534 57 I HA -0.020 4.150 4.170 -0.000 0.000 0.251 57 I C 1.880 177.851 176.117 -0.243 0.000 1.136 57 I CA 0.194 61.386 61.300 -0.180 0.000 1.475 57 I CB -1.126 36.766 38.000 -0.180 0.000 1.526 57 I HN 0.101 nan 8.210 nan 0.000 0.454 58 L N 1.582 122.650 121.223 -0.258 0.000 1.994 58 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 58 L C 2.488 179.148 176.870 -0.349 0.000 1.071 58 L CA 2.130 56.758 54.840 -0.353 0.000 0.745 58 L CB -0.702 41.121 42.059 -0.393 0.000 0.892 58 L HN 0.112 nan 8.230 nan 0.000 0.431 59 K N -0.705 119.590 120.400 -0.176 0.000 2.026 59 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 59 K C -0.400 176.166 176.600 -0.056 0.000 1.048 59 K CA 1.759 58.037 56.287 -0.015 0.000 0.929 59 K CB -1.075 31.474 32.500 0.082 0.000 0.713 59 K HN 0.282 nan 8.250 nan 0.000 0.439 60 P HA -0.255 nan 4.420 nan 0.000 0.214 60 P C 0.883 178.087 177.300 -0.161 0.000 1.169 60 P CA 2.155 65.195 63.100 -0.100 0.000 0.908 60 P CB -0.095 31.534 31.700 -0.118 0.000 0.791 61 A N -0.959 121.660 122.820 -0.335 0.000 2.024 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 61 A C 2.018 179.268 177.584 -0.557 0.000 1.164 61 A CA 2.466 54.134 52.037 -0.615 0.000 0.643 61 A CB -1.767 16.539 19.000 -1.157 0.000 0.806 61 A HN 0.399 nan 8.150 nan 0.000 0.451 62 T N -3.407 110.971 114.554 -0.294 0.000 3.044 62 T HA 0.457 4.807 4.350 -0.000 0.000 0.250 62 T C 1.804 176.714 174.700 0.350 0.000 1.081 62 T CA 0.822 62.923 62.100 0.001 0.000 1.040 62 T CB -0.022 68.823 68.868 -0.038 0.000 0.962 62 T HN 0.514 nan 8.240 nan 0.000 0.506 63 A N 2.231 125.166 122.820 0.191 0.000 1.940 63 A HA 0.007 4.327 4.320 -0.000 0.000 0.221 63 A C 2.714 180.466 177.584 0.279 0.000 1.190 63 A CA 2.084 54.243 52.037 0.202 0.000 0.647 63 A CB -1.426 17.639 19.000 0.108 0.000 0.821 63 A HN 0.772 nan 8.150 nan 0.000 0.457 64 A N -1.922 121.115 122.820 0.361 0.000 2.125 64 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 64 A C 1.309 179.040 177.584 0.245 0.000 1.156 64 A CA 0.907 53.115 52.037 0.285 0.000 0.671 64 A CB -0.557 18.617 19.000 0.290 0.000 0.794 64 A HN 0.671 nan 8.150 nan 0.000 0.459 65 H N 0.085 119.355 119.070 0.335 0.000 2.562 65 H HA 0.198 4.754 4.556 -0.000 0.000 0.314 65 H C -1.621 173.845 175.328 0.230 0.000 1.079 65 H CA -1.845 54.343 56.048 0.234 0.000 1.349 65 H CB 1.444 31.453 29.762 0.411 0.000 1.432 65 H HN 0.041 nan 8.280 nan 0.000 0.479 66 P HA -0.207 nan 4.420 nan 0.000 0.218 66 P C 0.678 178.140 177.300 0.269 0.000 1.154 66 P CA 1.323 64.475 63.100 0.086 0.000 0.872 66 P CB 0.413 32.083 31.700 -0.050 0.000 0.790 67 D N -1.234 119.499 120.400 0.556 0.000 2.378 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.222 67 D C 2.012 178.523 176.300 0.352 0.000 0.980 67 D CA 0.732 55.009 54.000 0.462 0.000 0.907 67 D CB -0.678 40.452 40.800 0.550 0.000 0.899 67 D HN 0.151 nan 8.370 nan 0.000 0.527 68 S N -0.400 115.531 115.700 0.384 0.000 2.423 68 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 68 S C 1.908 176.513 174.600 0.008 0.000 1.014 68 S CA 1.017 59.328 58.200 0.185 0.000 0.965 68 S CB 0.037 63.419 63.200 0.304 0.000 0.785 68 S HN 0.259 nan 8.310 nan 0.000 0.495 69 A N 1.642 124.500 122.820 0.064 0.000 1.832 69 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 69 A C 2.015 179.581 177.584 -0.031 0.000 1.200 69 A CA 1.507 53.557 52.037 0.021 0.000 0.610 69 A CB -0.647 18.381 19.000 0.048 0.000 0.842 69 A HN 0.573 nan 8.150 nan 0.000 0.444 70 K N 0.219 120.617 120.400 -0.003 0.000 2.442 70 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 70 K C 0.695 177.241 176.600 -0.090 0.000 1.044 70 K CA 0.486 56.762 56.287 -0.020 0.000 0.948 70 K CB -0.349 32.168 32.500 0.028 0.000 0.762 70 K HN 0.455 nan 8.250 nan 0.000 0.472 71 A N 1.802 124.501 122.820 -0.202 0.000 2.363 71 A HA 0.108 4.428 4.320 -0.000 0.000 0.270 71 A C -0.746 176.521 177.584 -0.528 0.000 1.121 71 A CA -0.381 51.389 52.037 -0.445 0.000 0.800 71 A CB 0.392 18.880 19.000 -0.852 0.000 1.052 71 A HN 0.118 nan 8.150 nan 0.000 0.493 72 D N 2.409 122.571 120.400 -0.397 0.000 2.479 72 D HA 0.485 5.125 4.640 -0.000 0.000 0.247 72 D C -0.566 175.603 176.300 -0.218 0.000 1.119 72 D CA -0.292 53.560 54.000 -0.246 0.000 0.922 72 D CB -0.302 40.447 40.800 -0.085 0.000 1.014 72 D HN 0.251 nan 8.370 nan 0.000 0.510 73 F N 2.980 122.905 119.950 -0.042 0.000 2.535 73 F HA 0.159 4.686 4.527 -0.000 0.000 0.332 73 F C 1.974 177.957 175.800 0.305 0.000 1.208 73 F CA -0.454 57.579 58.000 0.055 0.000 1.330 73 F CB 0.282 39.292 39.000 0.017 0.000 1.167 73 F HN 0.232 nan 8.300 nan 0.000 0.597 74 L N -0.517 121.263 121.223 0.927 0.000 2.462 74 L HA -0.358 3.982 4.340 -0.000 0.000 0.444 74 L C 0.881 178.062 176.870 0.519 0.000 0.704 74 L CA 1.644 56.896 54.840 0.686 0.000 3.285 74 L CB -0.916 41.376 42.059 0.388 0.000 0.573 74 L HN 0.806 nan 8.230 nan 0.000 0.787 75 N N 0.539 119.445 118.700 0.344 0.000 2.204 75 N HA 0.343 5.083 4.740 -0.000 0.000 0.219 75 N C 0.430 176.052 175.510 0.187 0.000 1.151 75 N CA 0.745 53.928 53.050 0.223 0.000 0.867 75 N CB 0.826 39.382 38.487 0.115 0.000 1.043 75 N HN 0.468 nan 8.380 nan 0.000 0.516 76 A N 1.118 124.060 122.820 0.203 0.000 2.296 76 A HA 0.253 4.572 4.320 -0.000 0.000 0.264 76 A C 0.203 177.802 177.584 0.024 0.000 1.097 76 A CA -0.376 51.679 52.037 0.031 0.000 0.811 76 A CB 0.394 19.328 19.000 -0.111 0.000 1.072 76 A HN 0.215 nan 8.150 nan 0.000 0.495 77 E N -0.240 119.933 120.200 -0.044 0.000 2.259 77 E HA 0.287 4.637 4.350 -0.000 0.000 0.281 77 E C -1.577 174.995 176.600 -0.046 0.000 1.037 77 E CA 0.183 56.606 56.400 0.039 0.000 0.854 77 E CB 0.527 30.252 29.700 0.041 0.000 1.051 77 E HN 0.540 nan 8.360 nan 0.000 0.409 78 W N 2.534 123.925 121.300 0.151 0.000 2.647 78 W HA 0.488 5.148 4.660 -0.000 0.000 0.353 78 W C -0.834 175.811 176.519 0.210 0.000 1.080 78 W CA -0.728 56.748 57.345 0.217 0.000 1.208 78 W CB 1.043 30.705 29.460 0.337 0.000 1.396 78 W HN 0.302 nan 8.180 nan 0.000 0.573 79 L N 2.631 124.121 121.223 0.446 0.000 2.401 79 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 79 L C -1.284 175.719 176.870 0.221 0.000 0.991 79 L CA -1.017 54.002 54.840 0.299 0.000 0.818 79 L CB 1.824 43.998 42.059 0.191 0.000 1.321 79 L HN 0.270 nan 8.230 nan 0.000 0.413 80 L N 4.442 125.723 121.223 0.097 0.000 2.342 80 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 80 L C -0.192 176.669 176.870 -0.015 0.000 0.997 80 L CA 0.176 54.950 54.840 -0.110 0.000 0.838 80 L CB 0.633 42.385 42.059 -0.512 0.000 1.224 80 L HN 0.640 nan 8.230 nan 0.000 0.416 81 N N 3.981 122.691 118.700 0.015 0.000 2.735 81 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 81 N C 0.044 175.582 175.510 0.046 0.000 1.083 81 N CA 1.165 54.233 53.050 0.029 0.000 0.703 81 N CB -0.865 37.626 38.487 0.007 0.000 1.005 81 N HN 0.910 nan 8.380 nan 0.000 0.550 82 D N -2.706 117.737 120.400 0.070 0.000 2.603 82 D HA -0.155 4.485 4.640 -0.000 0.000 0.180 82 D C -0.322 176.029 176.300 0.086 0.000 0.972 82 D CA 1.393 55.440 54.000 0.079 0.000 1.022 82 D CB -0.553 40.282 40.800 0.059 0.000 1.079 82 D HN 0.425 nan 8.370 nan 0.000 0.455 83 E N 1.048 121.301 120.200 0.089 0.000 2.249 83 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 83 E C -2.338 174.355 176.600 0.154 0.000 1.016 83 E CA -1.969 54.493 56.400 0.102 0.000 0.830 83 E CB 0.688 30.442 29.700 0.090 0.000 1.081 83 E HN 0.051 nan 8.360 nan 0.000 0.395 84 P HA -0.057 nan 4.420 nan 0.000 0.261 84 P C -0.818 176.634 177.300 0.254 0.000 1.173 84 P CA 0.631 63.837 63.100 0.178 0.000 0.760 84 P CB 0.079 31.847 31.700 0.114 0.000 0.783 85 F N 2.949 122.952 119.950 0.089 0.000 2.578 85 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 85 F C -0.789 175.023 175.800 0.020 0.000 1.094 85 F CA -0.311 57.716 58.000 0.046 0.000 0.923 85 F CB 1.751 40.790 39.000 0.066 0.000 1.230 85 F HN 0.213 nan 8.300 nan 0.000 0.450 86 T N 4.305 118.392 114.554 -0.779 0.000 2.930 86 T HA 0.555 4.905 4.350 -0.000 0.000 0.313 86 T C -3.020 170.989 174.700 -1.151 0.000 1.019 86 T CA -1.847 59.868 62.100 -0.642 0.000 1.004 86 T CB 1.200 69.880 68.868 -0.312 0.000 0.987 86 T HN 0.362 nan 8.240 nan 0.000 0.456 87 P HA 0.335 nan 4.420 nan 0.000 0.274 87 P C -0.795 176.045 177.300 -0.766 0.000 1.231 87 P CA -0.617 61.678 63.100 -1.342 0.000 0.790 87 P CB 0.884 31.386 31.700 -1.996 0.000 0.951 88 K N 1.543 121.601 120.400 -0.570 0.000 2.354 88 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 88 K C 1.189 177.676 176.600 -0.188 0.000 1.062 88 K CA -0.414 55.696 56.287 -0.296 0.000 0.971 88 K CB 0.999 33.381 32.500 -0.196 0.000 1.305 88 K HN 0.376 nan 8.250 nan 0.000 0.449 89 A N 3.070 125.810 122.820 -0.134 0.000 1.940 89 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 89 A C 1.298 178.908 177.584 0.042 0.000 1.190 89 A CA 1.803 53.847 52.037 0.012 0.000 0.647 89 A CB -0.119 18.892 19.000 0.018 0.000 0.821 89 A HN 0.698 nan 8.150 nan 0.000 0.457 90 D N -0.603 119.799 120.400 0.003 0.000 2.350 90 D HA 0.317 4.957 4.640 -0.000 0.000 0.213 90 D C 0.731 177.037 176.300 0.009 0.000 1.031 90 D CA 0.727 54.732 54.000 0.009 0.000 0.861 90 D CB 0.005 40.803 40.800 -0.004 0.000 0.926 90 D HN 0.463 nan 8.370 nan 0.000 0.520 91 A N 1.350 124.172 122.820 0.003 0.000 2.340 91 A HA 0.372 4.692 4.320 -0.000 0.000 0.268 91 A C 0.873 178.482 177.584 0.042 0.000 1.100 91 A CA -0.438 51.603 52.037 0.008 0.000 0.803 91 A CB 0.646 19.636 19.000 -0.016 0.000 1.043 91 A HN 0.127 nan 8.150 nan 0.000 0.488 92 S N 1.339 117.059 115.700 0.033 0.000 2.580 92 S HA 0.140 4.610 4.470 -0.000 0.000 0.261 92 S C 0.922 175.564 174.600 0.070 0.000 1.366 92 S CA -0.229 57.995 58.200 0.041 0.000 0.996 92 S CB 0.146 63.359 63.200 0.022 0.000 0.902 92 S HN 0.521 nan 8.310 nan 0.000 0.566 93 L N 1.496 122.759 121.223 0.066 0.000 2.044 93 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 93 L C 2.608 179.510 176.870 0.053 0.000 1.075 93 L CA 2.002 56.892 54.840 0.083 0.000 0.747 93 L CB -1.689 40.390 42.059 0.034 0.000 0.903 93 L HN 0.969 nan 8.230 nan 0.000 0.435 94 K N 0.527 120.943 120.400 0.027 0.000 1.977 94 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 94 K C 1.902 178.518 176.600 0.028 0.000 1.051 94 K CA 2.088 58.386 56.287 0.018 0.000 0.953 94 K CB -0.345 32.160 32.500 0.008 0.000 0.727 94 K HN 0.455 nan 8.250 nan 0.000 0.445 95 E N 0.676 120.892 120.200 0.027 0.000 2.455 95 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 95 E C 0.906 177.528 176.600 0.037 0.000 1.045 95 E CA 1.379 57.794 56.400 0.025 0.000 0.872 95 E CB -0.108 29.601 29.700 0.015 0.000 0.792 95 E HN 0.686 nan 8.360 nan 0.000 0.542 96 Q N -0.706 119.132 119.800 0.063 0.000 2.172 96 Q HA 0.302 4.642 4.340 -0.000 0.000 0.217 96 Q C 0.855 176.937 176.000 0.136 0.000 0.832 96 Q CA 0.102 55.967 55.803 0.103 0.000 1.010 96 Q CB 0.695 29.505 28.738 0.121 0.000 1.133 96 Q HN 0.229 nan 8.270 nan 0.000 0.489 97 G N 1.747 110.589 108.800 0.070 0.000 2.143 97 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 97 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 97 G C 0.039 174.929 174.900 -0.017 0.000 0.991 97 G CA 0.105 45.228 45.100 0.039 0.000 0.689 97 G HN 0.496 nan 8.290 nan 0.000 0.522 98 I N 2.553 123.107 120.570 -0.026 0.000 2.260 98 I HA 0.263 4.433 4.170 -0.000 0.000 0.297 98 I C 0.545 176.641 176.117 -0.036 0.000 1.143 98 I CA -0.504 60.753 61.300 -0.073 0.000 1.271 98 I CB 0.002 37.971 38.000 -0.052 0.000 1.461 98 I HN 0.314 nan 8.210 nan 0.000 0.530 99 D N 3.486 123.866 120.400 -0.033 0.000 2.564 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.273 99 D C 0.095 176.394 176.300 -0.002 0.000 1.192 99 D CA -0.717 53.280 54.000 -0.006 0.000 1.080 99 D CB 0.201 41.008 40.800 0.013 0.000 1.160 99 D HN 0.265 nan 8.370 nan 0.000 0.607 100 H N 0.199 119.204 119.070 -0.108 0.000 3.145 100 H HA 0.085 4.641 4.556 -0.000 0.000 0.288 100 H C 0.124 175.367 175.328 -0.141 0.000 0.969 100 H CA 0.763 56.711 56.048 -0.167 0.000 1.444 100 H CB -0.163 29.505 29.762 -0.157 0.000 1.500 100 H HN 0.465 nan 8.280 nan 0.000 0.552 101 K N 2.117 122.262 120.400 -0.424 0.000 3.281 101 K HA -0.188 4.132 4.320 -0.000 0.000 0.295 101 K C -0.025 176.561 176.600 -0.024 0.000 1.233 101 K CA 0.716 56.827 56.287 -0.294 0.000 0.866 101 K CB -1.713 30.635 32.500 -0.253 0.000 1.265 101 K HN 0.507 nan 8.250 nan 0.000 0.482 102 S N 0.474 116.139 115.700 -0.059 0.000 2.579 102 S HA 0.328 4.798 4.470 -0.000 0.000 0.275 102 S C 0.159 174.815 174.600 0.093 0.000 1.345 102 S CA -0.250 57.954 58.200 0.006 0.000 1.031 102 S CB 0.741 63.910 63.200 -0.051 0.000 0.892 102 S HN 0.312 nan 8.310 nan 0.000 0.529 103 M N 3.860 123.540 119.600 0.133 0.000 2.181 103 M HA 0.442 4.922 4.480 -0.000 0.000 0.323 103 M C -1.775 174.604 176.300 0.132 0.000 1.004 103 M CA -0.606 54.804 55.300 0.185 0.000 0.941 103 M CB 0.514 33.227 32.600 0.189 0.000 1.579 103 M HN 0.485 nan 8.290 nan 0.000 0.427 104 L N 4.549 125.877 121.223 0.176 0.000 2.305 104 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 104 L C -0.146 176.900 176.870 0.294 0.000 1.085 104 L CA -0.228 54.776 54.840 0.273 0.000 0.813 104 L CB 1.506 43.816 42.059 0.419 0.000 1.157 104 L HN 0.655 nan 8.230 nan 0.000 0.436 105 T N 2.971 117.687 114.554 0.269 0.000 2.770 105 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 105 T C -0.366 174.338 174.700 0.006 0.000 0.997 105 T CA -0.333 61.855 62.100 0.145 0.000 0.949 105 T CB 1.556 70.503 68.868 0.131 0.000 0.941 105 T HN 0.280 nan 8.240 nan 0.000 0.457 106 V N 4.991 124.737 119.914 -0.280 0.000 2.370 106 V HA 0.532 4.652 4.120 -0.000 0.000 0.279 106 V C -0.258 175.679 176.094 -0.262 0.000 1.029 106 V CA -0.098 61.762 62.300 -0.733 0.000 0.870 106 V CB 1.121 32.038 31.823 -1.510 0.000 0.984 106 V HN 0.962 nan 8.190 nan 0.000 0.451 107 T N 4.804 119.237 114.554 -0.202 0.000 2.797 107 T HA 0.455 4.805 4.350 -0.000 0.000 0.279 107 T C -0.016 174.688 174.700 0.007 0.000 0.991 107 T CA -0.292 61.796 62.100 -0.020 0.000 0.979 107 T CB 1.160 70.004 68.868 -0.039 0.000 0.943 107 T HN 0.891 nan 8.240 nan 0.000 0.444 108 T N 1.768 116.414 114.554 0.153 0.000 2.853 108 T HA 0.539 4.889 4.350 -0.000 0.000 0.317 108 T C -2.821 171.941 174.700 0.104 0.000 1.059 108 T CA -2.089 60.086 62.100 0.125 0.000 0.954 108 T CB 0.550 69.560 68.868 0.237 0.000 0.994 108 T HN 0.195 nan 8.240 nan 0.000 0.479 109 P HA 0.524 nan 4.420 nan 0.000 0.281 109 P C 1.161 178.487 177.300 0.043 0.000 1.249 109 P CA 0.361 63.486 63.100 0.041 0.000 0.810 109 P CB 0.928 32.642 31.700 0.025 0.000 1.008 110 G N 1.281 110.104 108.800 0.038 0.000 2.284 110 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.247 110 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.247 110 G C -0.186 174.749 174.900 0.059 0.000 1.012 110 G CA -0.083 45.040 45.100 0.038 0.000 0.618 110 G HN 0.497 nan 8.290 nan 0.000 0.521 111 L N 1.602 122.883 121.223 0.097 0.000 2.321 111 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 111 L C 0.910 177.865 176.870 0.142 0.000 1.050 111 L CA -0.398 54.539 54.840 0.161 0.000 0.893 111 L CB 0.995 43.200 42.059 0.244 0.000 1.272 111 L HN 0.334 nan 8.230 nan 0.000 0.435 112 K N 1.568 121.968 120.400 0.001 0.000 2.861 112 K HA 0.444 4.764 4.320 -0.000 0.000 0.210 112 K C 0.556 176.954 176.600 -0.337 0.000 1.112 112 K CA -0.041 56.141 56.287 -0.176 0.000 1.076 112 K CB 0.895 33.333 32.500 -0.104 0.000 0.853 112 K HN 0.541 nan 8.250 nan 0.000 0.463 113 G N 2.038 110.596 108.800 -0.403 0.000 2.641 113 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 113 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 113 G C -0.443 174.439 174.900 -0.029 0.000 1.315 113 G CA -0.038 44.903 45.100 -0.266 0.000 0.907 113 G HN 0.348 nan 8.290 nan 0.000 0.572 114 M N 0.448 120.069 119.600 0.036 0.000 2.409 114 M HA 0.552 5.032 4.480 -0.000 0.000 0.329 114 M C 1.181 177.503 176.300 0.037 0.000 1.180 114 M CA 0.460 55.791 55.300 0.052 0.000 1.053 114 M CB 1.751 34.397 32.600 0.078 0.000 1.586 114 M HN 2.452 nan 8.290 nan 0.000 0.461 115 A N 2.157 124.988 122.820 0.018 0.000 2.748 115 A HA -0.289 4.031 4.320 -0.000 0.000 0.297 115 A C 0.449 178.026 177.584 -0.012 0.000 1.508 115 A CA 1.253 53.291 52.037 0.001 0.000 0.799 115 A CB -2.636 16.362 19.000 -0.003 0.000 1.011 115 A HN 1.162 nan 8.150 nan 0.000 0.500 116 N N -3.893 114.797 118.700 -0.016 0.000 2.693 116 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 116 N C 0.699 176.189 175.510 -0.032 0.000 1.119 116 N CA 1.332 54.366 53.050 -0.027 0.000 0.717 116 N CB -1.244 37.230 38.487 -0.022 0.000 1.071 116 N HN 1.581 nan 8.380 nan 0.000 0.555 117 A N 0.070 122.873 122.820 -0.028 0.000 3.770 117 A HA 0.793 5.113 4.320 -0.000 0.000 0.186 117 A C 1.310 178.871 177.584 -0.038 0.000 1.796 117 A CA 0.657 52.677 52.037 -0.029 0.000 1.822 117 A CB 0.092 19.076 19.000 -0.027 0.000 1.392 117 A HN 0.454 nan 8.150 nan 0.000 0.461 118 G N -2.055 106.735 108.800 -0.017 0.000 5.528 118 G HA2 0.417 4.377 3.960 -0.000 0.000 0.194 118 G HA3 0.417 4.377 3.960 -0.000 0.000 0.194 118 G C -0.633 174.209 174.900 -0.097 0.000 0.679 118 G CA -0.039 44.998 45.100 -0.106 0.000 0.640 118 G HN 0.467 nan 8.290 nan 0.000 0.397 119 Y N 0.000 120.188 120.300 -0.186 0.000 2.660 119 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 119 Y CA 0.000 58.037 58.100 -0.104 0.000 1.940 119 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 119 Y HN 0.000 nan 8.280 nan 0.000 0.758