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 3hoz_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.792 174.700 0.153 0.000 1.109 2 T CA 0.000 62.177 62.100 0.129 0.000 1.349 2 T CB 0.000 68.938 68.868 0.117 0.000 0.612 3 T N 2.788 117.408 114.554 0.111 0.000 2.447 3 T HA 0.044 4.394 4.350 -0.000 0.000 0.224 3 T C -0.272 174.503 174.700 0.126 0.000 1.058 3 T CA 0.832 62.994 62.100 0.104 0.000 1.224 3 T CB -0.479 68.433 68.868 0.073 0.000 1.029 3 T HN 0.211 nan 8.240 nan 0.000 0.475 4 F N 3.276 123.143 119.950 -0.137 0.000 2.411 4 F HA 0.656 5.183 4.527 -0.000 0.000 0.324 4 F C 1.010 176.640 175.800 -0.283 0.000 1.086 4 F CA -1.100 56.731 58.000 -0.282 0.000 1.028 4 F CB 1.175 39.918 39.000 -0.428 0.000 1.284 4 F HN 0.543 nan 8.300 nan 0.000 0.501 5 R N 0.358 120.511 120.500 -0.577 0.000 2.869 5 R HA 0.723 5.063 4.340 -0.000 0.000 0.263 5 R C -2.061 173.816 176.300 -0.706 0.000 1.066 5 R CA -0.786 55.065 56.100 -0.414 0.000 0.960 5 R CB 1.464 31.646 30.300 -0.197 0.000 1.221 5 R HN 0.351 nan 8.270 nan 0.000 0.474 6 F N -0.180 119.656 119.950 -0.191 0.000 2.618 6 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 6 F C 0.481 176.087 175.800 -0.324 0.000 1.061 6 F CA -1.438 56.441 58.000 -0.202 0.000 0.974 6 F CB 0.980 39.896 39.000 -0.139 0.000 1.310 6 F HN 0.775 nan 8.300 nan 0.000 0.491 7 C N 0.686 119.839 119.300 -0.244 0.000 2.534 7 C HA 0.734 5.194 4.460 -0.000 0.000 0.385 7 C C 0.775 175.518 174.990 -0.411 0.000 1.264 7 C CA -1.121 57.427 59.018 -0.783 0.000 2.342 7 C CB 0.358 27.609 27.740 -0.814 0.000 2.564 7 C HN 0.944 nan 8.230 nan 0.000 0.603 8 R N 1.682 121.951 120.500 -0.385 0.000 3.228 8 R HA 0.379 4.719 4.340 -0.000 0.000 0.219 8 R C 0.809 177.101 176.300 -0.013 0.000 1.071 8 R CA 0.296 56.365 56.100 -0.051 0.000 1.103 8 R CB -0.242 30.127 30.300 0.116 0.000 0.854 8 R HN 0.851 nan 8.270 nan 0.000 0.479 9 D N -1.222 119.207 120.400 0.048 0.000 4.542 9 D HA -0.264 4.376 4.640 -0.000 0.000 0.206 9 D C 0.109 176.423 176.300 0.022 0.000 0.668 9 D CA 2.142 56.175 54.000 0.054 0.000 1.597 9 D CB -1.112 39.751 40.800 0.105 0.000 0.989 9 D HN 0.737 nan 8.370 nan 0.000 0.426 10 C N 0.260 119.570 119.300 0.017 0.000 2.842 10 C HA 0.558 5.018 4.460 -0.000 0.000 0.311 10 C C 0.432 175.423 174.990 0.002 0.000 1.312 10 C CA -1.181 57.844 59.018 0.012 0.000 1.651 10 C CB -0.612 27.146 27.740 0.031 0.000 1.826 10 C HN 0.472 nan 8.230 nan 0.000 0.491 11 N N 3.236 121.921 118.700 -0.026 0.000 1.926 11 N HA -0.171 4.569 4.740 -0.000 0.000 0.270 11 N C -0.096 175.433 175.510 0.032 0.000 1.332 11 N CA 1.130 54.157 53.050 -0.039 0.000 1.065 11 N CB -0.513 37.889 38.487 -0.142 0.000 1.465 11 N HN 0.888 nan 8.380 nan 0.000 0.472 12 N N 0.475 119.255 118.700 0.134 0.000 3.091 12 N HA 0.366 5.106 4.740 -0.000 0.000 0.329 12 N C -0.488 175.174 175.510 0.253 0.000 1.430 12 N CA -0.844 52.316 53.050 0.184 0.000 0.755 12 N CB 1.192 39.745 38.487 0.109 0.000 1.626 12 N HN 0.238 nan 8.380 nan 0.000 0.614 13 M N 1.903 121.547 119.600 0.072 0.000 2.274 13 M HA 0.361 4.841 4.480 -0.000 0.000 0.344 13 M C -1.400 174.745 176.300 -0.257 0.000 1.161 13 M CA -0.337 54.841 55.300 -0.205 0.000 1.126 13 M CB 0.597 32.989 32.600 -0.346 0.000 1.522 13 M HN 0.342 nan 8.290 nan 0.000 0.461 14 L N 5.051 126.101 121.223 -0.289 0.000 2.282 14 L HA 0.392 4.731 4.340 -0.000 0.000 0.288 14 L C -1.343 175.492 176.870 -0.058 0.000 1.033 14 L CA -0.752 54.018 54.840 -0.117 0.000 0.807 14 L CB 0.756 42.703 42.059 -0.187 0.000 1.209 14 L HN 0.661 nan 8.230 nan 0.000 0.423 15 Y N 3.442 123.832 120.300 0.150 0.000 2.376 15 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 15 Y C -2.022 174.081 175.900 0.339 0.000 1.199 15 Y CA -2.526 55.682 58.100 0.180 0.000 1.206 15 Y CB 0.865 39.388 38.460 0.105 0.000 1.229 15 Y HN 0.379 nan 8.280 nan 0.000 0.480 16 P HA 0.396 nan 4.420 nan 0.000 0.292 16 P C -0.971 176.495 177.300 0.276 0.000 1.283 16 P CA -0.547 62.874 63.100 0.536 0.000 0.835 16 P CB 1.778 33.830 31.700 0.587 0.000 1.017 17 R N 1.060 121.663 120.500 0.172 0.000 2.867 17 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 17 R C -0.425 175.896 176.300 0.034 0.000 1.014 17 R CA -0.804 55.353 56.100 0.095 0.000 0.946 17 R CB 2.375 32.728 30.300 0.089 0.000 1.208 17 R HN 0.555 nan 8.270 nan 0.000 0.477 18 E N 1.448 121.663 120.200 0.024 0.000 2.187 18 E HA 0.068 4.418 4.350 -0.000 0.000 0.268 18 E C -1.179 175.418 176.600 -0.004 0.000 0.896 18 E CA -0.507 55.893 56.400 0.001 0.000 0.766 18 E CB 1.542 31.247 29.700 0.008 0.000 1.142 18 E HN 0.374 nan 8.360 nan 0.000 0.408 19 D N 4.928 125.317 120.400 -0.017 0.000 2.435 19 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 19 D C 0.673 176.966 176.300 -0.012 0.000 1.215 19 D CA 0.136 54.127 54.000 -0.016 0.000 0.947 19 D CB 0.665 41.450 40.800 -0.025 0.000 1.048 19 D HN 0.435 nan 8.370 nan 0.000 0.512 20 K N 2.407 122.804 120.400 -0.006 0.000 2.002 20 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 20 K C 1.679 178.276 176.600 -0.006 0.000 1.048 20 K CA 0.869 57.154 56.287 -0.004 0.000 0.930 20 K CB 0.123 32.623 32.500 -0.000 0.000 0.714 20 K HN 0.506 nan 8.250 nan 0.000 0.438 21 E N 1.037 121.233 120.200 -0.006 0.000 2.033 21 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 21 E C 1.502 178.097 176.600 -0.009 0.000 1.011 21 E CA 1.360 57.756 56.400 -0.007 0.000 0.815 21 E CB 0.063 29.758 29.700 -0.007 0.000 0.755 21 E HN 0.283 nan 8.360 nan 0.000 0.451 22 N N 0.580 119.273 118.700 -0.012 0.000 2.422 22 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 22 N C -0.468 175.032 175.510 -0.016 0.000 1.080 22 N CA 0.321 53.362 53.050 -0.014 0.000 0.893 22 N CB 0.127 38.603 38.487 -0.018 0.000 0.973 22 N HN 0.130 nan 8.380 nan 0.000 0.456 23 N N 1.015 119.705 118.700 -0.016 0.000 2.643 23 N HA -0.154 4.586 4.740 -0.000 0.000 0.267 23 N C -1.050 174.445 175.510 -0.026 0.000 1.158 23 N CA 0.543 53.583 53.050 -0.017 0.000 0.684 23 N CB -0.815 37.665 38.487 -0.013 0.000 0.879 23 N HN 0.519 nan 8.380 nan 0.000 0.553 24 R N -1.389 119.090 120.500 -0.035 0.000 2.664 24 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 24 R C -1.510 174.744 176.300 -0.077 0.000 1.046 24 R CA -1.170 54.898 56.100 -0.054 0.000 0.885 24 R CB 0.943 31.211 30.300 -0.053 0.000 1.254 24 R HN 0.040 nan 8.270 nan 0.000 0.465 25 L N 2.249 123.400 121.223 -0.121 0.000 2.331 25 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 25 L C -1.127 175.576 176.870 -0.278 0.000 1.106 25 L CA -0.158 54.563 54.840 -0.198 0.000 0.824 25 L CB 0.858 42.760 42.059 -0.262 0.000 1.142 25 L HN 0.603 nan 8.230 nan 0.000 0.443 26 L N 6.154 127.236 121.223 -0.236 0.000 2.376 26 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 26 L C -0.624 176.190 176.870 -0.094 0.000 0.987 26 L CA -0.380 54.355 54.840 -0.174 0.000 0.828 26 L CB 1.444 43.475 42.059 -0.047 0.000 1.249 26 L HN 0.519 nan 8.230 nan 0.000 0.409 27 F N 1.964 121.947 119.950 0.056 0.000 2.380 27 F HA 0.482 5.009 4.527 -0.000 0.000 0.321 27 F C 0.580 176.460 175.800 0.132 0.000 1.103 27 F CA -0.291 57.751 58.000 0.070 0.000 1.067 27 F CB 1.652 40.611 39.000 -0.069 0.000 1.265 27 F HN 0.559 nan 8.300 nan 0.000 0.517 28 E N -0.678 119.756 120.200 0.389 0.000 2.402 28 E HA 0.432 4.782 4.350 -0.000 0.000 0.270 28 E C -1.988 174.789 176.600 0.294 0.000 1.131 28 E CA -1.133 55.468 56.400 0.334 0.000 0.884 28 E CB 1.518 31.376 29.700 0.264 0.000 1.564 28 E HN 0.592 nan 8.360 nan 0.000 0.456 29 C N -0.067 119.394 119.300 0.269 0.000 2.614 29 C HA 0.691 5.151 4.460 -0.000 0.000 0.320 29 C C 0.120 175.226 174.990 0.194 0.000 1.200 29 C CA -0.459 58.697 59.018 0.230 0.000 1.700 29 C CB 1.051 28.891 27.740 0.166 0.000 2.275 29 C HN 0.841 nan 8.230 nan 0.000 0.492 30 R N 1.582 122.194 120.500 0.187 0.000 2.543 30 R HA 0.180 4.520 4.340 -0.000 0.000 0.323 30 R C 1.003 177.350 176.300 0.079 0.000 1.002 30 R CA 0.264 56.416 56.100 0.086 0.000 1.106 30 R CB 0.565 30.850 30.300 -0.025 0.000 1.280 30 R HN 0.883 nan 8.270 nan 0.000 0.549 31 T N -1.217 113.398 114.554 0.102 0.000 3.071 31 T HA 0.051 4.401 4.350 -0.000 0.000 0.239 31 T C 1.282 176.025 174.700 0.072 0.000 0.997 31 T CA 0.273 62.419 62.100 0.078 0.000 1.134 31 T CB -0.012 68.905 68.868 0.081 0.000 0.928 31 T HN 0.375 nan 8.240 nan 0.000 0.453 32 C N 0.453 119.807 119.300 0.090 0.000 2.880 32 C HA 0.809 5.269 4.460 -0.000 0.000 0.387 32 C C 1.403 176.458 174.990 0.109 0.000 2.619 32 C CA -0.521 58.553 59.018 0.094 0.000 1.790 32 C CB 0.847 28.652 27.740 0.109 0.000 2.560 32 C HN 0.213 nan 8.230 nan 0.000 0.452 33 S N -1.238 114.534 115.700 0.120 0.000 2.629 33 S HA 0.203 4.673 4.470 -0.000 0.000 0.236 33 S C -0.070 174.620 174.600 0.149 0.000 1.010 33 S CA -0.299 57.968 58.200 0.111 0.000 0.981 33 S CB -0.599 62.641 63.200 0.067 0.000 0.919 33 S HN 0.695 nan 8.310 nan 0.000 0.514 34 Y N 2.363 122.694 120.300 0.052 0.000 2.812 34 Y HA 0.144 4.694 4.550 -0.000 0.000 0.348 34 Y C -0.398 175.539 175.900 0.061 0.000 1.274 34 Y CA 0.678 58.810 58.100 0.053 0.000 1.489 34 Y CB 0.404 38.900 38.460 0.060 0.000 1.348 34 Y HN -0.019 nan 8.280 nan 0.000 0.646 35 V N 4.737 124.535 119.914 -0.192 0.000 2.823 35 V HA 0.229 4.349 4.120 -0.000 0.000 0.296 35 V C -1.369 174.617 176.094 -0.179 0.000 1.250 35 V CA -0.867 61.446 62.300 0.022 0.000 0.939 35 V CB 1.748 33.559 31.823 -0.020 0.000 1.062 35 V HN 0.767 nan 8.190 nan 0.000 0.433 36 E N 2.847 123.138 120.200 0.150 0.000 2.317 36 E HA 0.666 5.016 4.350 -0.000 0.000 0.270 36 E C -0.619 176.010 176.600 0.049 0.000 0.885 36 E CA -1.046 55.406 56.400 0.086 0.000 0.760 36 E CB 2.408 32.295 29.700 0.312 0.000 1.227 36 E HN 0.763 nan 8.360 nan 0.000 0.434 37 E N 1.817 122.006 120.200 -0.020 0.000 2.398 37 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 37 E C -0.163 176.364 176.600 -0.122 0.000 1.046 37 E CA -0.667 55.684 56.400 -0.081 0.000 0.908 37 E CB 0.615 30.276 29.700 -0.064 0.000 0.963 37 E HN 0.609 nan 8.360 nan 0.000 0.431 38 A N 2.401 125.045 122.820 -0.293 0.000 2.466 38 A HA 0.282 4.601 4.320 -0.000 0.000 0.238 38 A C 1.170 178.688 177.584 -0.110 0.000 1.074 38 A CA 0.258 52.047 52.037 -0.414 0.000 0.774 38 A CB 0.290 18.918 19.000 -0.620 0.000 1.015 38 A HN 0.834 nan 8.150 nan 0.000 0.498 39 G N -0.815 107.999 108.800 0.023 0.000 2.662 39 G HA2 0.377 4.337 3.960 -0.000 0.000 0.212 39 G HA3 0.377 4.337 3.960 -0.000 0.000 0.212 39 G C 0.492 175.421 174.900 0.050 0.000 1.141 39 G CA 1.049 46.180 45.100 0.053 0.000 0.797 39 G HN 1.234 nan 8.290 nan 0.000 0.531 40 S N -0.744 114.994 115.700 0.065 0.000 2.552 40 S HA 0.491 4.961 4.470 -0.000 0.000 0.272 40 S C -2.395 172.242 174.600 0.061 0.000 1.150 40 S CA -0.718 57.520 58.200 0.065 0.000 0.849 40 S CB 2.027 65.285 63.200 0.097 0.000 1.113 40 S HN -0.085 nan 8.310 nan 0.000 0.458 41 P HA 0.137 nan 4.420 nan 0.000 0.242 41 P C 0.127 177.477 177.300 0.084 0.000 1.197 41 P CA 0.075 63.198 63.100 0.038 0.000 0.765 41 P CB -0.127 31.585 31.700 0.020 0.000 0.936 42 L N 1.027 122.323 121.223 0.121 0.000 2.334 42 L HA 0.111 4.451 4.340 -0.000 0.000 0.286 42 L C 1.157 178.169 176.870 0.237 0.000 1.108 42 L CA -0.013 54.913 54.840 0.142 0.000 0.875 42 L CB 0.414 42.545 42.059 0.120 0.000 1.246 42 L HN -0.319 nan 8.230 nan 0.000 0.439 43 V N 5.300 125.360 119.914 0.243 0.000 2.535 43 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 43 V C -0.030 176.242 176.094 0.297 0.000 1.045 43 V CA 0.711 63.216 62.300 0.342 0.000 1.058 43 V CB -0.815 31.190 31.823 0.302 0.000 0.689 43 V HN 0.756 nan 8.190 nan 0.000 0.461 44 Y N 0.891 121.235 120.300 0.073 0.000 2.480 44 Y HA 0.671 5.221 4.550 -0.000 0.000 0.329 44 Y C -0.946 174.971 175.900 0.028 0.000 1.127 44 Y CA -2.377 55.730 58.100 0.010 0.000 1.037 44 Y CB 1.185 39.636 38.460 -0.016 0.000 1.320 44 Y HN 0.152 nan 8.280 nan 0.000 0.446 45 R N 4.728 125.439 120.500 0.351 0.000 2.621 45 R HA 0.382 4.722 4.340 -0.000 0.000 0.292 45 R C -0.504 175.923 176.300 0.211 0.000 0.969 45 R CA -0.393 55.746 56.100 0.065 0.000 0.887 45 R CB 1.150 31.500 30.300 0.083 0.000 1.180 45 R HN 0.933 nan 8.270 nan 0.000 0.450 46 H N 2.796 121.854 119.070 -0.021 0.000 2.283 46 H HA 0.161 4.717 4.556 -0.000 0.000 0.320 46 H C -0.617 174.747 175.328 0.061 0.000 1.074 46 H CA 1.706 57.811 56.048 0.095 0.000 1.476 46 H CB 0.450 30.204 29.762 -0.014 0.000 1.465 46 H HN 0.798 nan 8.280 nan 0.000 0.573 47 E N 0.130 120.516 120.200 0.309 0.000 3.726 47 E HA -0.139 4.211 4.350 -0.000 0.000 0.165 47 E C 0.698 177.432 176.600 0.224 0.000 1.525 47 E CA 0.240 56.752 56.400 0.186 0.000 0.867 47 E CB -0.971 28.801 29.700 0.119 0.000 1.077 47 E HN 0.430 nan 8.360 nan 0.000 0.378 48 L N 2.619 123.915 121.223 0.121 0.000 1.961 48 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 48 L C 1.620 178.524 176.870 0.057 0.000 1.075 48 L CA 1.143 56.023 54.840 0.066 0.000 0.749 48 L CB -0.205 41.819 42.059 -0.059 0.000 0.890 48 L HN 0.465 nan 8.230 nan 0.000 0.433 49 I N 1.012 121.600 120.570 0.030 0.000 2.357 49 I HA 0.003 4.173 4.170 -0.000 0.000 0.300 49 I C 0.201 176.342 176.117 0.040 0.000 1.159 49 I CA -0.142 61.176 61.300 0.030 0.000 1.339 49 I CB 0.005 38.017 38.000 0.020 0.000 1.458 49 I HN 0.193 nan 8.210 nan 0.000 0.577 50 T N 4.610 119.190 114.554 0.043 0.000 2.788 50 T HA 0.163 4.513 4.350 -0.000 0.000 0.287 50 T C 0.797 175.522 174.700 0.042 0.000 1.007 50 T CA -0.107 62.019 62.100 0.043 0.000 1.005 50 T CB 1.078 69.968 68.868 0.036 0.000 1.012 50 T HN 0.548 nan 8.240 nan 0.000 0.530 51 N N -0.755 117.972 118.700 0.045 0.000 2.028 51 N HA 0.176 4.916 4.740 -0.000 0.000 0.230 51 N C -0.106 175.437 175.510 0.056 0.000 1.354 51 N CA -0.181 52.905 53.050 0.059 0.000 0.855 51 N CB 0.358 38.885 38.487 0.068 0.000 1.111 51 N HN 0.646 nan 8.380 nan 0.000 0.480 52 I N -0.861 119.733 120.570 0.039 0.000 2.406 52 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 52 I C 0.861 176.980 176.117 0.004 0.000 1.101 52 I CA 0.310 61.627 61.300 0.029 0.000 1.334 52 I CB 0.010 38.026 38.000 0.027 0.000 1.421 52 I HN 0.187 nan 8.210 nan 0.000 0.513 53 G N 4.074 112.870 108.800 -0.007 0.000 2.813 53 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.194 53 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.194 53 G C 0.675 175.512 174.900 -0.105 0.000 1.010 53 G CA -0.050 45.016 45.100 -0.056 0.000 0.771 53 G HN 0.613 nan 8.290 nan 0.000 0.485 54 E N 0.074 120.243 120.200 -0.052 0.000 2.324 54 E HA -0.137 4.213 4.350 -0.000 0.000 0.205 54 E C 0.743 177.177 176.600 -0.277 0.000 1.031 54 E CA 1.564 57.905 56.400 -0.098 0.000 0.836 54 E CB -0.084 29.754 29.700 0.230 0.000 0.742 54 E HN 0.422 nan 8.360 nan 0.000 0.491 55 T N -0.837 113.645 114.554 -0.119 0.000 3.948 55 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 55 T C -0.387 174.272 174.700 -0.070 0.000 0.942 55 T CA 0.040 62.072 62.100 -0.113 0.000 1.028 55 T CB 0.699 69.728 68.868 0.269 0.000 1.154 55 T HN 0.202 nan 8.240 nan 0.000 0.471 56 A N 0.738 123.478 122.820 -0.133 0.000 2.521 56 A HA 0.566 4.886 4.320 -0.000 0.000 0.237 56 A C 1.300 178.844 177.584 -0.066 0.000 1.087 56 A CA 0.652 52.642 52.037 -0.079 0.000 0.777 56 A CB -0.712 18.230 19.000 -0.097 0.000 1.035 56 A HN 1.383 nan 8.150 nan 0.000 0.510 57 G N -1.227 107.560 108.800 -0.022 0.000 2.438 57 G HA2 0.100 4.059 3.960 -0.000 0.000 0.191 57 G HA3 0.100 4.059 3.960 -0.000 0.000 0.191 57 G C -0.164 174.766 174.900 0.050 0.000 0.240 57 G CA 0.251 45.352 45.100 0.003 0.000 1.036 57 G HN 1.715 nan 8.290 nan 0.000 0.458 58 V N 4.507 124.470 119.914 0.082 0.000 2.793 58 V HA 0.136 4.256 4.120 -0.000 0.000 0.361 58 V C 0.930 177.077 176.094 0.089 0.000 1.298 58 V CA -0.081 62.296 62.300 0.129 0.000 1.343 58 V CB 0.503 32.434 31.823 0.179 0.000 1.410 58 V HN 0.884 nan 8.190 nan 0.000 0.656 59 V N -0.060 119.892 119.914 0.064 0.000 3.230 59 V HA -0.055 4.065 4.120 -0.000 0.000 0.302 59 V C 1.373 177.499 176.094 0.053 0.000 1.158 59 V CA 0.112 62.442 62.300 0.049 0.000 1.279 59 V CB 0.319 32.164 31.823 0.036 0.000 0.983 59 V HN 0.653 nan 8.190 nan 0.000 0.506 60 Q N 1.014 120.841 119.800 0.045 0.000 2.294 60 Q HA 0.035 4.375 4.340 -0.000 0.000 0.222 60 Q C 0.319 176.342 176.000 0.039 0.000 0.903 60 Q CA 0.778 56.608 55.803 0.045 0.000 0.966 60 Q CB -0.672 28.090 28.738 0.040 0.000 1.091 60 Q HN 0.823 nan 8.270 nan 0.000 0.438 61 D N -1.037 119.386 120.400 0.039 0.000 2.514 61 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 61 D C 0.982 177.304 176.300 0.037 0.000 1.159 61 D CA -0.122 53.898 54.000 0.033 0.000 0.823 61 D CB 0.289 41.105 40.800 0.027 0.000 1.097 61 D HN 0.373 nan 8.370 nan 0.000 0.519 62 I N 1.308 121.907 120.570 0.048 0.000 3.233 62 I HA -0.112 4.058 4.170 -0.000 0.000 0.287 62 I C 1.444 177.583 176.117 0.035 0.000 1.329 62 I CA 0.873 62.206 61.300 0.055 0.000 1.385 62 I CB 0.077 38.127 38.000 0.083 0.000 1.053 62 I HN -0.061 nan 8.210 nan 0.000 0.525 63 G N -0.737 108.083 108.800 0.033 0.000 2.848 63 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.213 63 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.213 63 G C 1.271 176.187 174.900 0.026 0.000 1.101 63 G CA 0.516 45.634 45.100 0.030 0.000 0.778 63 G HN 0.495 nan 8.290 nan 0.000 0.536 64 S N -0.098 115.617 115.700 0.025 0.000 2.605 64 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 64 S C 0.212 174.821 174.600 0.015 0.000 0.958 64 S CA -0.237 57.975 58.200 0.020 0.000 0.919 64 S CB 0.310 63.522 63.200 0.019 0.000 0.780 64 S HN 0.153 nan 8.310 nan 0.000 0.507 65 D N 3.374 123.783 120.400 0.015 0.000 2.411 65 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 65 D C -1.299 175.002 176.300 0.001 0.000 1.156 65 D CA -2.011 51.994 54.000 0.008 0.000 0.874 65 D CB 1.712 42.520 40.800 0.013 0.000 1.034 65 D HN 0.097 nan 8.370 nan 0.000 0.502 66 P HA -0.196 nan 4.420 nan 0.000 0.218 66 P C 1.423 178.714 177.300 -0.014 0.000 1.148 66 P CA 1.283 64.381 63.100 -0.003 0.000 0.822 66 P CB -0.046 31.653 31.700 -0.001 0.000 0.784 67 T N -1.171 113.371 114.554 -0.020 0.000 2.699 67 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 67 T C 1.185 175.850 174.700 -0.057 0.000 1.036 67 T CA 0.702 62.781 62.100 -0.034 0.000 1.147 67 T CB -1.389 67.459 68.868 -0.033 0.000 0.862 67 T HN -0.007 nan 8.240 nan 0.000 0.446 68 L N 3.499 124.688 121.223 -0.057 0.000 2.485 68 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 68 L C -1.664 175.136 176.870 -0.117 0.000 1.207 68 L CA -1.892 52.886 54.840 -0.103 0.000 0.855 68 L CB 0.019 42.035 42.059 -0.070 0.000 1.114 68 L HN 0.237 nan 8.230 nan 0.000 0.485 69 P HA 0.208 nan 4.420 nan 0.000 0.276 69 P C -1.196 176.164 177.300 0.100 0.000 1.244 69 P CA -0.550 62.448 63.100 -0.170 0.000 0.801 69 P CB 0.938 32.296 31.700 -0.569 0.000 1.006 70 R N 0.708 121.370 120.500 0.270 0.000 2.562 70 R HA 0.500 4.840 4.340 -0.000 0.000 0.298 70 R C -0.170 176.332 176.300 0.336 0.000 0.961 70 R CA -0.609 55.664 56.100 0.288 0.000 0.881 70 R CB 1.619 32.009 30.300 0.149 0.000 1.159 70 R HN 0.603 nan 8.270 nan 0.000 0.450 71 S N -0.215 115.613 115.700 0.212 0.000 2.502 71 S HA 0.163 4.633 4.470 -0.000 0.000 0.304 71 S C 0.227 174.864 174.600 0.062 0.000 1.097 71 S CA -0.907 57.308 58.200 0.024 0.000 1.045 71 S CB 1.877 64.911 63.200 -0.277 0.000 1.019 71 S HN 0.607 nan 8.310 nan 0.000 0.481 72 D N 2.185 122.610 120.400 0.041 0.000 2.519 72 D HA 0.030 4.670 4.640 -0.000 0.000 0.238 72 D C 0.207 176.522 176.300 0.025 0.000 1.192 72 D CA -0.386 53.639 54.000 0.041 0.000 0.835 72 D CB -0.030 40.790 40.800 0.033 0.000 0.975 72 D HN 0.432 nan 8.370 nan 0.000 0.490 73 R N 0.558 121.072 120.500 0.023 0.000 2.637 73 R HA 0.262 4.602 4.340 -0.000 0.000 0.269 73 R C 0.480 176.797 176.300 0.029 0.000 1.089 73 R CA -0.411 55.687 56.100 -0.003 0.000 1.177 73 R CB 0.712 30.968 30.300 -0.075 0.000 1.091 73 R HN 0.354 nan 8.270 nan 0.000 0.540 74 E N 0.543 120.732 120.200 -0.018 0.000 2.179 74 E HA 0.281 4.631 4.350 -0.000 0.000 0.275 74 E C -0.231 176.250 176.600 -0.199 0.000 0.945 74 E CA -1.043 55.342 56.400 -0.025 0.000 0.792 74 E CB 1.005 30.714 29.700 0.016 0.000 1.125 74 E HN 0.634 nan 8.360 nan 0.000 0.397 75 C N 1.519 120.644 119.300 -0.291 0.000 2.639 75 C HA 0.264 4.724 4.460 -0.000 0.000 0.360 75 C C -1.213 173.408 174.990 -0.615 0.000 1.351 75 C CA -1.155 57.396 59.018 -0.778 0.000 2.408 75 C CB 0.088 27.595 27.740 -0.390 0.000 2.517 75 C HN 0.698 nan 8.230 nan 0.000 0.696 76 P HA -0.020 nan 4.420 nan 0.000 0.221 76 P C 0.971 178.021 177.300 -0.416 0.000 1.150 76 P CA 1.649 64.519 63.100 -0.383 0.000 0.800 76 P CB 0.095 31.666 31.700 -0.215 0.000 0.787 77 K N -0.973 119.113 120.400 -0.523 0.000 2.758 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.247 77 K C 1.729 177.921 176.600 -0.681 0.000 1.155 77 K CA 0.863 56.824 56.287 -0.544 0.000 1.011 77 K CB -0.882 31.338 32.500 -0.466 0.000 1.633 77 K HN 0.072 nan 8.250 nan 0.000 0.438 78 C N 2.315 121.366 119.300 -0.415 0.000 2.514 78 C HA 0.148 4.608 4.460 -0.000 0.000 0.289 78 C C 0.426 175.297 174.990 -0.199 0.000 1.458 78 C CA -0.354 58.498 59.018 -0.276 0.000 1.669 78 C CB -2.179 25.487 27.740 -0.123 0.000 1.613 78 C HN 0.508 nan 8.230 nan 0.000 0.594 79 H N -0.104 118.901 119.070 -0.109 0.000 2.853 79 H HA -0.172 4.384 4.556 -0.000 0.000 0.306 79 H C 0.719 176.011 175.328 -0.060 0.000 1.055 79 H CA 1.443 57.430 56.048 -0.102 0.000 1.179 79 H CB -1.965 27.747 29.762 -0.084 0.000 1.352 79 H HN 0.706 nan 8.280 nan 0.000 0.361 80 S N 1.372 117.090 115.700 0.030 0.000 2.552 80 S HA 0.055 4.525 4.470 -0.000 0.000 0.289 80 S C 1.479 176.114 174.600 0.059 0.000 1.304 80 S CA -0.426 57.802 58.200 0.047 0.000 1.063 80 S CB 0.921 64.150 63.200 0.048 0.000 0.848 80 S HN 0.267 nan 8.310 nan 0.000 0.499 81 R N 1.701 122.235 120.500 0.056 0.000 2.363 81 R HA 0.152 4.492 4.340 -0.000 0.000 0.236 81 R C -0.204 176.142 176.300 0.077 0.000 0.966 81 R CA 0.126 56.260 56.100 0.057 0.000 1.100 81 R CB -0.512 29.811 30.300 0.039 0.000 1.125 81 R HN 0.652 nan 8.270 nan 0.000 0.514 82 E N 1.950 122.203 120.200 0.088 0.000 2.055 82 E HA 0.228 4.578 4.350 -0.000 0.000 0.274 82 E C -0.520 176.162 176.600 0.137 0.000 0.949 82 E CA -0.269 56.190 56.400 0.099 0.000 0.775 82 E CB 0.850 30.598 29.700 0.078 0.000 1.097 82 E HN 0.100 nan 8.360 nan 0.000 0.404 83 N N 1.575 120.368 118.700 0.156 0.000 2.262 83 N HA 0.331 5.071 4.740 -0.000 0.000 0.295 83 N C -1.279 174.345 175.510 0.190 0.000 1.161 83 N CA -0.581 52.584 53.050 0.191 0.000 0.767 83 N CB 2.630 41.276 38.487 0.265 0.000 1.499 83 N HN 0.151 nan 8.380 nan 0.000 0.476 84 V N 3.144 123.142 119.914 0.140 0.000 2.564 84 V HA 0.320 4.440 4.120 -0.000 0.000 0.259 84 V C -0.755 175.298 176.094 -0.069 0.000 0.936 84 V CA -0.677 61.676 62.300 0.088 0.000 0.867 84 V CB -0.834 30.996 31.823 0.011 0.000 1.076 84 V HN 0.604 nan 8.190 nan 0.000 0.476 85 F N 4.510 124.239 119.950 -0.368 0.000 2.435 85 F HA 0.844 5.371 4.527 -0.000 0.000 0.316 85 F C -0.111 175.427 175.800 -0.436 0.000 1.220 85 F CA -0.207 57.411 58.000 -0.635 0.000 1.241 85 F CB 0.418 38.875 39.000 -0.905 0.000 1.234 85 F HN 0.373 nan 8.300 nan 0.000 0.569 86 F N -2.141 117.690 119.950 -0.199 0.000 3.461 86 F HA 0.578 5.105 4.527 -0.000 0.000 0.328 86 F C -1.432 174.236 175.800 -0.219 0.000 1.160 86 F CA -1.935 55.903 58.000 -0.271 0.000 0.879 86 F CB 0.387 39.247 39.000 -0.234 0.000 1.559 86 F HN 0.538 nan 8.300 nan 0.000 0.510 87 Q N -0.395 119.431 119.800 0.042 0.000 2.572 87 Q HA 0.475 4.815 4.340 -0.000 0.000 0.284 87 Q C -0.888 174.766 176.000 -0.577 0.000 1.091 87 Q CA -1.382 54.315 55.803 -0.177 0.000 0.840 87 Q CB 2.217 30.884 28.738 -0.117 0.000 1.433 87 Q HN 0.732 nan 8.270 nan 0.000 0.471 88 S N 1.186 116.548 115.700 -0.563 0.000 2.670 88 S HA -0.075 4.395 4.470 -0.000 0.000 0.308 88 S C 0.770 175.099 174.600 -0.451 0.000 1.232 88 S CA -0.057 57.784 58.200 -0.597 0.000 1.126 88 S CB 0.192 63.246 63.200 -0.243 0.000 0.897 88 S HN 0.392 nan 8.310 nan 0.000 0.508 89 Q N 2.936 122.412 119.800 -0.539 0.000 2.561 89 Q HA -0.077 4.263 4.340 -0.000 0.000 0.217 89 Q C 0.671 176.525 176.000 -0.244 0.000 0.980 89 Q CA 0.552 56.113 55.803 -0.403 0.000 0.927 89 Q CB -0.288 28.195 28.738 -0.426 0.000 0.980 89 Q HN 0.821 nan 8.270 nan 0.000 0.525 90 Q N 1.576 121.253 119.800 -0.205 0.000 2.402 90 Q HA 0.052 4.392 4.340 -0.000 0.000 0.238 90 Q C -0.399 175.539 176.000 -0.102 0.000 1.126 90 Q CA -0.342 55.389 55.803 -0.120 0.000 0.904 90 Q CB 0.469 29.159 28.738 -0.079 0.000 1.357 90 Q HN -0.128 nan 8.270 nan 0.000 0.491 91 R N 3.583 124.027 120.500 -0.093 0.000 4.559 91 R HA 0.083 4.423 4.340 -0.000 0.000 0.177 91 R C -0.272 175.997 176.300 -0.051 0.000 1.875 91 R CA 0.226 56.280 56.100 -0.076 0.000 1.509 91 R CB -0.895 29.361 30.300 -0.073 0.000 1.395 91 R HN 0.524 nan 8.270 nan 0.000 0.830 92 R N 1.082 121.556 120.500 -0.044 0.000 2.732 92 R HA 0.171 4.511 4.340 -0.000 0.000 0.278 92 R C 1.104 177.391 176.300 -0.021 0.000 0.976 92 R CA -0.713 55.372 56.100 -0.026 0.000 0.963 92 R CB 1.017 31.308 30.300 -0.016 0.000 1.150 92 R HN 0.021 nan 8.270 nan 0.000 0.478 93 K N 2.256 122.648 120.400 -0.014 0.000 2.057 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 93 K C 0.723 177.321 176.600 -0.005 0.000 1.050 93 K CA 1.698 57.979 56.287 -0.010 0.000 0.935 93 K CB -0.262 32.233 32.500 -0.007 0.000 0.715 93 K HN 0.744 nan 8.250 nan 0.000 0.439 94 D N 1.379 121.779 120.400 -0.000 0.000 2.347 94 D HA -0.050 4.590 4.640 -0.000 0.000 0.215 94 D C -0.039 176.268 176.300 0.011 0.000 0.976 94 D CA 0.150 54.154 54.000 0.006 0.000 0.884 94 D CB -0.686 40.120 40.800 0.009 0.000 0.915 94 D HN 0.006 nan 8.370 nan 0.000 0.526 95 T N 1.611 116.168 114.554 0.006 0.000 2.902 95 T HA 0.060 4.410 4.350 -0.000 0.000 0.317 95 T C 0.867 175.582 174.700 0.026 0.000 1.064 95 T CA 0.413 62.521 62.100 0.013 0.000 1.130 95 T CB 0.786 69.648 68.868 -0.010 0.000 1.073 95 T HN 0.351 nan 8.240 nan 0.000 0.524 96 S N 1.833 117.563 115.700 0.049 0.000 2.713 96 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 96 S C 0.262 174.905 174.600 0.072 0.000 1.168 96 S CA -1.056 57.180 58.200 0.061 0.000 0.994 96 S CB 0.767 64.015 63.200 0.079 0.000 1.054 96 S HN 0.635 nan 8.310 nan 0.000 0.555 97 M N 1.826 121.473 119.600 0.078 0.000 3.170 97 M HA 0.305 4.785 4.480 -0.000 0.000 0.263 97 M C -1.189 175.187 176.300 0.127 0.000 1.153 97 M CA -0.326 55.024 55.300 0.083 0.000 0.949 97 M CB 0.462 33.097 32.600 0.059 0.000 1.291 97 M HN 0.367 nan 8.290 nan 0.000 0.550 98 V N 1.199 121.230 119.914 0.194 0.000 2.743 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 98 V C 0.275 176.587 176.094 0.362 0.000 1.057 98 V CA -0.782 61.662 62.300 0.239 0.000 1.006 98 V CB 1.808 33.758 31.823 0.211 0.000 1.024 98 V HN 0.440 nan 8.190 nan 0.000 0.473 99 L N 2.762 124.153 121.223 0.280 0.000 2.343 99 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 99 L C -1.124 175.940 176.870 0.323 0.000 1.056 99 L CA -0.316 54.649 54.840 0.208 0.000 0.804 99 L CB 0.987 42.910 42.059 -0.227 0.000 1.203 99 L HN 0.428 nan 8.230 nan 0.000 0.440 100 F N 1.751 121.608 119.950 -0.155 0.000 2.434 100 F HA 0.469 4.996 4.527 -0.000 0.000 0.355 100 F C -0.289 175.251 175.800 -0.434 0.000 1.115 100 F CA -1.013 56.944 58.000 -0.071 0.000 1.010 100 F CB 0.868 40.036 39.000 0.281 0.000 1.234 100 F HN 0.089 nan 8.300 nan 0.000 0.439 101 F N 2.024 121.687 119.950 -0.478 0.000 2.379 101 F HA 0.666 5.193 4.527 -0.000 0.000 0.332 101 F C 0.102 175.610 175.800 -0.486 0.000 1.096 101 F CA -1.510 56.125 58.000 -0.609 0.000 1.105 101 F CB 0.958 39.352 39.000 -1.009 0.000 1.189 101 F HN -0.011 nan 8.300 nan 0.000 0.515 102 V N 2.265 122.132 119.914 -0.079 0.000 2.444 102 V HA 0.199 4.319 4.120 -0.000 0.000 0.294 102 V C -0.382 175.795 176.094 0.138 0.000 1.022 102 V CA -1.089 61.224 62.300 0.022 0.000 0.850 102 V CB 1.693 33.482 31.823 -0.057 0.000 0.992 102 V HN 1.016 nan 8.190 nan 0.000 0.426 103 C N 5.859 125.301 119.300 0.237 0.000 2.634 103 C HA 0.208 4.668 4.460 -0.000 0.000 0.418 103 C C 1.919 176.988 174.990 0.130 0.000 1.373 103 C CA -0.120 59.026 59.018 0.214 0.000 1.756 103 C CB -0.728 27.143 27.740 0.217 0.000 2.589 103 C HN 0.907 nan 8.230 nan 0.000 0.602 104 L N 4.120 125.407 121.223 0.106 0.000 2.341 104 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 104 L C 1.628 178.537 176.870 0.065 0.000 1.115 104 L CA 0.840 55.725 54.840 0.076 0.000 0.820 104 L CB -0.443 41.657 42.059 0.068 0.000 0.944 104 L HN 0.660 nan 8.230 nan 0.000 0.452 105 S N -0.414 115.325 115.700 0.066 0.000 2.979 105 S HA 0.241 4.711 4.470 -0.000 0.000 0.210 105 S C 0.504 175.130 174.600 0.044 0.000 1.364 105 S CA 0.055 58.284 58.200 0.047 0.000 1.208 105 S CB -0.014 63.208 63.200 0.037 0.000 1.167 105 S HN 0.633 nan 8.310 nan 0.000 0.519 106 C N -2.193 117.141 119.300 0.057 0.000 6.248 106 C HA 0.006 4.466 4.460 -0.000 0.000 0.206 106 C C 0.374 175.418 174.990 0.091 0.000 1.060 106 C CA 0.111 59.164 59.018 0.057 0.000 1.127 106 C CB -1.226 26.536 27.740 0.036 0.000 2.212 106 C HN 0.550 nan 8.230 nan 0.000 0.681 107 S N 0.766 116.535 115.700 0.116 0.000 3.929 107 S HA -0.154 4.316 4.470 -0.000 0.000 0.351 107 S C -0.444 174.265 174.600 0.181 0.000 1.021 107 S CA 1.233 59.509 58.200 0.127 0.000 1.049 107 S CB -2.011 61.246 63.200 0.096 0.000 0.872 107 S HN 1.602 nan 8.310 nan 0.000 0.479 108 H N 0.913 120.052 119.070 0.116 0.000 2.556 108 H HA 0.605 5.161 4.556 -0.000 0.000 0.310 108 H C 0.002 175.484 175.328 0.257 0.000 1.057 108 H CA -0.666 55.467 56.048 0.142 0.000 1.264 108 H CB 0.334 30.148 29.762 0.086 0.000 1.404 108 H HN 0.424 nan 8.280 nan 0.000 0.462 109 I N 8.385 128.834 120.570 -0.202 0.000 2.278 109 I HA 0.126 4.296 4.170 -0.000 0.000 0.296 109 I C -0.546 175.447 176.117 -0.206 0.000 1.121 109 I CA -0.337 60.893 61.300 -0.117 0.000 1.267 109 I CB -0.614 37.413 38.000 0.044 0.000 1.447 109 I HN 0.437 nan 8.210 nan 0.000 0.509 110 F N 3.388 123.163 119.950 -0.292 0.000 2.538 110 F HA 0.731 5.258 4.527 -0.000 0.000 0.325 110 F C 0.237 176.024 175.800 -0.022 0.000 1.066 110 F CA -0.791 57.084 58.000 -0.209 0.000 0.946 110 F CB 1.280 40.166 39.000 -0.191 0.000 1.199 110 F HN 0.161 nan 8.300 nan 0.000 0.473 111 T N -0.237 114.283 114.554 -0.057 0.000 2.852 111 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 111 T C 0.732 175.467 174.700 0.058 0.000 0.993 111 T CA 0.059 62.100 62.100 -0.098 0.000 0.933 111 T CB 0.992 69.706 68.868 -0.258 0.000 1.187 111 T HN 0.927 nan 8.240 nan 0.000 0.559 112 S N 0.050 115.837 115.700 0.146 0.000 2.730 112 S HA 0.239 4.709 4.470 -0.000 0.000 0.244 112 S C 0.084 174.732 174.600 0.081 0.000 1.022 112 S CA -0.558 57.730 58.200 0.146 0.000 1.014 112 S CB -0.034 63.360 63.200 0.324 0.000 0.963 112 S HN 0.706 nan 8.310 nan 0.000 0.540 113 D N 2.051 122.472 120.400 0.034 0.000 2.449 113 D HA 0.139 4.779 4.640 -0.000 0.000 0.236 113 D C -0.052 176.261 176.300 0.022 0.000 1.149 113 D CA 0.758 54.769 54.000 0.019 0.000 0.878 113 D CB 0.752 41.540 40.800 -0.020 0.000 1.198 113 D HN 0.409 nan 8.370 nan 0.000 0.446 114 Q N 1.643 121.457 119.800 0.024 0.000 2.248 114 Q HA 0.186 4.526 4.340 -0.000 0.000 0.324 114 Q C 0.200 176.211 176.000 0.018 0.000 0.867 114 Q CA -0.227 55.588 55.803 0.020 0.000 1.101 114 Q CB 0.861 29.613 28.738 0.023 0.000 1.328 114 Q HN 0.340 nan 8.270 nan 0.000 0.408 115 K N -1.120 119.289 120.400 0.016 0.000 3.010 115 K HA 0.218 4.538 4.320 -0.000 0.000 0.205 115 K C 0.031 176.639 176.600 0.013 0.000 1.704 115 K CA -0.116 56.180 56.287 0.016 0.000 1.297 115 K CB 0.781 33.293 32.500 0.019 0.000 2.032 115 K HN 0.068 nan 8.250 nan 0.000 0.573 116 N N 1.600 120.306 118.700 0.011 0.000 2.485 116 N HA 0.301 5.041 4.740 -0.000 0.000 0.280 116 N C -1.038 174.472 175.510 0.001 0.000 1.205 116 N CA -0.277 52.778 53.050 0.008 0.000 0.959 116 N CB 1.533 40.025 38.487 0.009 0.000 1.206 116 N HN -0.140 nan 8.380 nan 0.000 0.545 117 K N 0.786 121.187 120.400 0.002 0.000 2.601 117 K HA 0.385 4.705 4.320 -0.000 0.000 0.249 117 K C -0.641 175.960 176.600 0.002 0.000 0.966 117 K CA -0.316 55.972 56.287 0.001 0.000 0.827 117 K CB 2.055 34.561 32.500 0.010 0.000 1.178 117 K HN 0.368 nan 8.250 nan 0.000 0.437 118 R N 0.253 120.746 120.500 -0.011 0.000 2.705 118 R HA 0.582 4.922 4.340 -0.000 0.000 0.246 118 R C 0.091 176.404 176.300 0.022 0.000 1.142 118 R CA -0.713 55.387 56.100 -0.001 0.000 1.114 118 R CB 1.133 31.416 30.300 -0.027 0.000 1.256 118 R HN 0.477 nan 8.270 nan 0.000 0.536 119 T N -0.116 114.460 114.554 0.037 0.000 3.087 119 T HA 0.118 4.468 4.350 -0.000 0.000 0.283 119 T C -0.018 174.722 174.700 0.067 0.000 0.956 119 T CA -0.145 61.991 62.100 0.059 0.000 0.894 119 T CB 0.546 69.448 68.868 0.058 0.000 1.160 119 T HN 0.375 nan 8.240 nan 0.000 0.532 120 Q N 0.000 119.839 119.800 0.064 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 120 Q CB 0.000 28.801 28.738 0.104 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481