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 2ja8_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNK 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 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.112 62.100 0.020 0.000 1.349 2 T CB 0.000 68.905 68.868 0.061 0.000 0.612 3 T N 5.003 119.475 114.554 -0.138 0.000 2.468 3 T HA -0.144 4.206 4.350 0.000 0.000 0.471 3 T C 0.407 174.956 174.700 -0.252 0.000 0.828 3 T CA 0.715 62.652 62.100 -0.272 0.000 3.929 3 T CB -1.540 67.217 68.868 -0.183 0.000 0.570 3 T HN 0.465 nan 8.240 nan 0.000 0.201 4 F N 0.134 119.988 119.950 -0.159 0.000 2.380 4 F HA 0.662 5.189 4.527 -0.000 0.000 0.295 4 F C 0.716 176.309 175.800 -0.344 0.000 1.292 4 F CA -1.583 56.267 58.000 -0.250 0.000 1.248 4 F CB 0.485 39.315 39.000 -0.283 0.000 1.338 4 F HN 0.248 nan 8.300 nan 0.000 0.524 5 R N -0.481 120.079 120.500 0.100 0.000 2.836 5 R HA 0.625 4.965 4.340 0.000 0.000 0.269 5 R C -1.872 174.363 176.300 -0.107 0.000 1.010 5 R CA -0.850 55.161 56.100 -0.149 0.000 0.930 5 R CB 1.673 31.930 30.300 -0.072 0.000 1.218 5 R HN 0.718 nan 8.270 nan 0.000 0.473 6 F N 0.808 120.763 119.950 0.008 0.000 2.556 6 F HA 0.433 4.960 4.527 0.000 0.000 0.327 6 F C 0.859 176.559 175.800 -0.166 0.000 1.059 6 F CA -1.294 56.663 58.000 -0.072 0.000 0.953 6 F CB 1.344 40.332 39.000 -0.021 0.000 1.227 6 F HN 0.604 nan 8.300 nan 0.000 0.478 7 C N 0.856 120.110 119.300 -0.076 0.000 2.641 7 C HA 0.680 5.140 4.460 0.000 0.000 0.318 7 C C 0.532 175.466 174.990 -0.095 0.000 1.490 7 C CA -0.940 57.812 59.018 -0.444 0.000 2.260 7 C CB 0.491 27.846 27.740 -0.641 0.000 2.103 7 C HN 0.988 nan 8.230 nan 0.000 0.641 8 R N 0.448 120.975 120.500 0.044 0.000 2.603 8 R HA 0.461 4.801 4.340 0.000 0.000 0.225 8 R C 1.032 177.424 176.300 0.153 0.000 1.300 8 R CA 0.102 56.308 56.100 0.176 0.000 1.075 8 R CB 0.089 30.553 30.300 0.273 0.000 1.663 8 R HN 0.883 nan 8.270 nan 0.000 0.546 9 D N -0.213 120.265 120.400 0.131 0.000 4.595 9 D HA -0.365 4.276 4.640 0.000 0.000 0.264 9 D C 0.751 177.092 176.300 0.068 0.000 0.517 9 D CA 2.233 56.291 54.000 0.096 0.000 1.451 9 D CB -1.314 39.550 40.800 0.107 0.000 0.886 9 D HN 0.675 nan 8.370 nan 0.000 0.361 10 C N 1.937 121.276 119.300 0.066 0.000 2.285 10 C HA 0.491 4.951 4.460 0.000 0.000 0.361 10 C C 0.708 175.705 174.990 0.010 0.000 1.361 10 C CA -0.493 58.545 59.018 0.033 0.000 1.775 10 C CB -2.034 25.724 27.740 0.030 0.000 2.409 10 C HN 0.458 nan 8.230 nan 0.000 0.572 11 N N 2.704 121.415 118.700 0.018 0.000 1.754 11 N HA -0.172 4.568 4.740 0.000 0.000 0.295 11 N C 0.070 175.524 175.510 -0.094 0.000 1.315 11 N CA 1.161 54.212 53.050 0.001 0.000 0.950 11 N CB -0.438 38.066 38.487 0.028 0.000 1.311 11 N HN 0.877 nan 8.380 nan 0.000 0.479 12 N N 1.031 119.673 118.700 -0.097 0.000 3.293 12 N HA 0.399 5.139 4.740 0.000 0.000 0.301 12 N C -0.695 174.691 175.510 -0.206 0.000 1.491 12 N CA -0.835 52.114 53.050 -0.168 0.000 0.769 12 N CB 0.317 38.769 38.487 -0.059 0.000 2.393 12 N HN 0.377 nan 8.380 nan 0.000 0.487 13 M N 1.426 120.981 119.600 -0.075 0.000 2.644 13 M HA 0.506 4.986 4.480 0.000 0.000 0.316 13 M C -1.923 174.399 176.300 0.038 0.000 1.200 13 M CA -0.396 54.859 55.300 -0.076 0.000 0.944 13 M CB 1.591 34.067 32.600 -0.206 0.000 1.691 13 M HN 0.253 nan 8.290 nan 0.000 0.471 14 L N 4.166 125.330 121.223 -0.098 0.000 2.349 14 L HA 0.470 4.810 4.340 0.000 0.000 0.278 14 L C -1.596 175.240 176.870 -0.057 0.000 0.996 14 L CA -0.849 53.998 54.840 0.010 0.000 0.825 14 L CB 1.129 43.138 42.059 -0.084 0.000 1.243 14 L HN 0.635 nan 8.230 nan 0.000 0.412 15 Y N 3.535 123.824 120.300 -0.018 0.000 2.334 15 Y HA 0.497 5.048 4.550 0.000 0.000 0.328 15 Y C -2.087 173.939 175.900 0.210 0.000 1.130 15 Y CA -3.100 55.024 58.100 0.040 0.000 1.163 15 Y CB 0.647 39.119 38.460 0.021 0.000 1.207 15 Y HN 0.349 nan 8.280 nan 0.000 0.471 16 P HA 0.504 nan 4.420 nan 0.000 0.282 16 P C -0.766 176.656 177.300 0.203 0.000 1.259 16 P CA -0.564 62.780 63.100 0.406 0.000 0.826 16 P CB 2.114 34.071 31.700 0.428 0.000 1.064 17 R N -0.241 120.325 120.500 0.111 0.000 2.766 17 R HA 0.414 4.754 4.340 0.000 0.000 0.270 17 R C -0.798 175.511 176.300 0.015 0.000 1.035 17 R CA -0.772 55.364 56.100 0.061 0.000 0.911 17 R CB 1.866 32.202 30.300 0.060 0.000 1.243 17 R HN 0.541 nan 8.270 nan 0.000 0.460 18 E N 1.101 121.308 120.200 0.010 0.000 2.187 18 E HA 0.093 4.443 4.350 0.000 0.000 0.268 18 E C -1.297 175.300 176.600 -0.006 0.000 0.896 18 E CA -0.504 55.893 56.400 -0.006 0.000 0.766 18 E CB 1.598 31.297 29.700 -0.001 0.000 1.142 18 E HN 0.382 nan 8.360 nan 0.000 0.408 19 D N 4.643 125.034 120.400 -0.014 0.000 2.402 19 D HA 0.056 4.696 4.640 0.000 0.000 0.235 19 D C 0.615 176.910 176.300 -0.008 0.000 1.226 19 D CA 0.137 54.130 54.000 -0.011 0.000 0.918 19 D CB 0.757 41.547 40.800 -0.016 0.000 1.043 19 D HN 0.452 nan 8.370 nan 0.000 0.506 20 K N 2.369 122.766 120.400 -0.004 0.000 1.991 20 K HA -0.169 4.151 4.320 0.000 0.000 0.212 20 K C 1.646 178.244 176.600 -0.004 0.000 1.049 20 K CA 0.860 57.145 56.287 -0.003 0.000 0.932 20 K CB 0.108 32.608 32.500 -0.001 0.000 0.717 20 K HN 0.451 nan 8.250 nan 0.000 0.441 21 E N 0.507 120.704 120.200 -0.004 0.000 2.265 21 E HA -0.146 4.204 4.350 0.000 0.000 0.196 21 E C 1.178 177.775 176.600 -0.005 0.000 0.996 21 E CA 0.745 57.142 56.400 -0.004 0.000 0.832 21 E CB 0.180 29.878 29.700 -0.003 0.000 0.756 21 E HN 0.246 nan 8.360 nan 0.000 0.491 22 N N 0.341 119.037 118.700 -0.007 0.000 2.184 22 N HA 0.004 4.744 4.740 0.000 0.000 0.206 22 N C -0.758 174.746 175.510 -0.009 0.000 1.151 22 N CA 0.042 53.087 53.050 -0.008 0.000 0.878 22 N CB 0.593 39.074 38.487 -0.009 0.000 1.014 22 N HN 0.012 nan 8.380 nan 0.000 0.512 23 N N 1.402 120.096 118.700 -0.010 0.000 2.663 23 N HA -0.185 4.555 4.740 0.000 0.000 0.263 23 N C -0.900 174.600 175.510 -0.017 0.000 1.109 23 N CA 0.769 53.812 53.050 -0.011 0.000 0.701 23 N CB -0.818 37.665 38.487 -0.007 0.000 0.879 23 N HN 0.570 nan 8.380 nan 0.000 0.550 24 R N -1.832 118.654 120.500 -0.024 0.000 2.712 24 R HA 0.679 5.019 4.340 0.000 0.000 0.272 24 R C -1.689 174.575 176.300 -0.060 0.000 1.032 24 R CA -1.182 54.895 56.100 -0.039 0.000 0.874 24 R CB 0.841 31.119 30.300 -0.037 0.000 1.256 24 R HN 0.022 nan 8.270 nan 0.000 0.468 25 L N 1.447 122.610 121.223 -0.100 0.000 2.309 25 L HA 0.596 4.936 4.340 0.000 0.000 0.282 25 L C -1.440 175.287 176.870 -0.237 0.000 1.036 25 L CA -0.513 54.224 54.840 -0.172 0.000 0.806 25 L CB 1.476 43.395 42.059 -0.235 0.000 1.220 25 L HN 0.637 nan 8.230 nan 0.000 0.429 26 L N 5.808 126.899 121.223 -0.221 0.000 2.441 26 L HA 0.433 4.773 4.340 0.000 0.000 0.270 26 L C -0.584 176.236 176.870 -0.084 0.000 0.973 26 L CA -0.356 54.389 54.840 -0.158 0.000 0.842 26 L CB 1.435 43.478 42.059 -0.028 0.000 1.239 26 L HN 0.527 nan 8.230 nan 0.000 0.406 27 F N 1.863 121.874 119.950 0.103 0.000 2.373 27 F HA 0.399 4.926 4.527 0.000 0.000 0.302 27 F C 0.892 176.773 175.800 0.135 0.000 1.247 27 F CA 0.018 58.082 58.000 0.108 0.000 1.169 27 F CB 0.874 39.928 39.000 0.090 0.000 1.309 27 F HN 0.584 nan 8.300 nan 0.000 0.537 28 E N -1.366 119.055 120.200 0.367 0.000 2.281 28 E HA 0.425 4.776 4.350 0.000 0.000 0.255 28 E C -1.969 174.742 176.600 0.184 0.000 1.229 28 E CA -1.142 55.411 56.400 0.255 0.000 0.908 28 E CB 1.508 31.322 29.700 0.189 0.000 1.670 28 E HN 0.621 nan 8.360 nan 0.000 0.480 29 C N -0.123 119.248 119.300 0.119 0.000 2.802 29 C HA 0.717 5.177 4.460 0.000 0.000 0.307 29 C C -0.493 174.462 174.990 -0.057 0.000 1.222 29 C CA -0.480 58.569 59.018 0.051 0.000 1.580 29 C CB 1.293 29.069 27.740 0.059 0.000 2.119 29 C HN 0.795 nan 8.230 nan 0.000 0.479 30 R N 2.502 122.909 120.500 -0.154 0.000 2.748 30 R HA 0.267 4.607 4.340 0.000 0.000 0.395 30 R C 0.363 176.598 176.300 -0.109 0.000 1.128 30 R CA 0.020 55.994 56.100 -0.210 0.000 1.042 30 R CB 0.656 30.681 30.300 -0.459 0.000 1.392 30 R HN 0.893 nan 8.270 nan 0.000 0.582 31 T N -1.878 112.648 114.554 -0.047 0.000 3.250 31 T HA 0.032 4.382 4.350 0.000 0.000 0.265 31 T C 1.192 175.893 174.700 0.001 0.000 0.973 31 T CA 0.184 62.272 62.100 -0.021 0.000 1.040 31 T CB 0.034 68.896 68.868 -0.010 0.000 1.167 31 T HN 0.446 nan 8.240 nan 0.000 0.471 32 C N 0.543 119.857 119.300 0.025 0.000 2.451 32 C HA 0.834 5.294 4.460 0.000 0.000 0.102 32 C C 1.522 176.543 174.990 0.053 0.000 2.708 32 C CA -0.177 58.870 59.018 0.048 0.000 1.944 32 C CB 0.463 28.255 27.740 0.086 0.000 2.859 32 C HN 0.263 nan 8.230 nan 0.000 0.331 33 S N -1.850 113.903 115.700 0.089 0.000 2.820 33 S HA 0.222 4.692 4.470 0.000 0.000 0.265 33 S C -0.125 174.560 174.600 0.143 0.000 1.043 33 S CA -0.390 57.859 58.200 0.082 0.000 1.245 33 S CB -0.519 62.707 63.200 0.044 0.000 1.187 33 S HN 0.679 nan 8.310 nan 0.000 0.673 34 Y N 2.477 122.797 120.300 0.034 0.000 3.012 34 Y HA 0.064 4.614 4.550 0.000 0.000 0.348 34 Y C -0.459 175.478 175.900 0.061 0.000 1.280 34 Y CA 0.744 58.875 58.100 0.051 0.000 1.492 34 Y CB 0.399 38.899 38.460 0.067 0.000 1.315 34 Y HN 0.006 nan 8.280 nan 0.000 0.651 35 V N 4.698 124.897 119.914 0.475 0.000 2.823 35 V HA 0.202 4.322 4.120 0.000 0.000 0.296 35 V C -1.283 175.012 176.094 0.334 0.000 1.250 35 V CA -0.848 61.682 62.300 0.382 0.000 0.939 35 V CB 1.766 33.673 31.823 0.140 0.000 1.062 35 V HN 0.743 nan 8.190 nan 0.000 0.433 36 E N 3.342 123.810 120.200 0.446 0.000 2.288 36 E HA 0.641 4.991 4.350 0.000 0.000 0.268 36 E C -0.404 176.289 176.600 0.155 0.000 0.885 36 E CA -0.939 55.663 56.400 0.338 0.000 0.767 36 E CB 2.466 32.485 29.700 0.532 0.000 1.220 36 E HN 0.772 nan 8.360 nan 0.000 0.427 37 E N 1.628 121.876 120.200 0.079 0.000 2.442 37 E HA 0.186 4.536 4.350 0.000 0.000 0.260 37 E C -0.399 176.169 176.600 -0.052 0.000 1.148 37 E CA -0.530 55.867 56.400 -0.005 0.000 0.976 37 E CB 0.451 30.153 29.700 0.004 0.000 0.967 37 E HN 0.569 nan 8.360 nan 0.000 0.454 38 A N 2.207 124.929 122.820 -0.164 0.000 2.491 38 A HA 0.262 4.582 4.320 0.000 0.000 0.261 38 A C 1.225 178.789 177.584 -0.033 0.000 1.101 38 A CA 0.231 52.115 52.037 -0.255 0.000 0.772 38 A CB 0.244 19.078 19.000 -0.278 0.000 1.043 38 A HN 0.786 nan 8.150 nan 0.000 0.501 39 G N 1.426 110.293 108.800 0.112 0.000 2.418 39 G HA2 0.162 4.122 3.960 0.000 0.000 0.217 39 G HA3 0.162 4.122 3.960 0.000 0.000 0.217 39 G C 0.788 175.744 174.900 0.094 0.000 1.158 39 G CA 1.412 46.598 45.100 0.144 0.000 0.771 39 G HN 1.578 nan 8.290 nan 0.000 0.545 40 S N -1.202 114.560 115.700 0.104 0.000 2.565 40 S HA 0.507 4.977 4.470 0.000 0.000 0.269 40 S C -2.277 172.362 174.600 0.065 0.000 1.153 40 S CA -0.379 57.865 58.200 0.072 0.000 0.835 40 S CB 1.861 65.111 63.200 0.084 0.000 1.122 40 S HN -0.062 nan 8.310 nan 0.000 0.462 41 P HA 0.134 nan 4.420 nan 0.000 0.233 41 P C 0.417 177.763 177.300 0.077 0.000 1.167 41 P CA 0.142 63.265 63.100 0.038 0.000 0.770 41 P CB -0.181 31.534 31.700 0.024 0.000 0.837 42 L N 1.249 122.531 121.223 0.098 0.000 2.454 42 L HA 0.069 4.409 4.340 0.000 0.000 0.284 42 L C 1.141 178.116 176.870 0.176 0.000 1.139 42 L CA 0.207 55.115 54.840 0.113 0.000 0.911 42 L CB 0.002 42.112 42.059 0.085 0.000 1.262 42 L HN -0.308 nan 8.230 nan 0.000 0.453 43 V N 5.218 125.250 119.914 0.195 0.000 2.446 43 V HA -0.009 4.111 4.120 0.000 0.000 0.244 43 V C 0.156 176.419 176.094 0.282 0.000 1.039 43 V CA 0.741 63.196 62.300 0.257 0.000 1.045 43 V CB -0.827 31.135 31.823 0.233 0.000 0.681 43 V HN 0.753 nan 8.190 nan 0.000 0.459 44 Y N 0.393 120.746 120.300 0.089 0.000 2.513 44 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 44 Y C -0.539 175.406 175.900 0.075 0.000 1.055 44 Y CA -1.570 56.575 58.100 0.074 0.000 1.020 44 Y CB 1.428 39.920 38.460 0.054 0.000 1.301 44 Y HN 0.062 nan 8.280 nan 0.000 0.453 45 R N 3.122 123.269 120.500 -0.589 0.000 2.744 45 R HA 0.352 4.692 4.340 0.000 0.000 0.279 45 R C -0.994 174.826 176.300 -0.800 0.000 0.977 45 R CA -0.415 55.370 56.100 -0.524 0.000 0.906 45 R CB 1.290 31.466 30.300 -0.207 0.000 1.197 45 R HN 0.945 nan 8.270 nan 0.000 0.463 46 H N 1.630 120.350 119.070 -0.584 0.000 2.426 46 H HA 0.292 4.848 4.556 0.000 0.000 0.286 46 H C -0.841 174.390 175.328 -0.162 0.000 0.990 46 H CA 1.107 56.938 56.048 -0.363 0.000 1.237 46 H CB 0.433 30.090 29.762 -0.175 0.000 1.466 46 H HN 0.756 nan 8.280 nan 0.000 0.525 47 E N 0.004 120.084 120.200 -0.201 0.000 6.621 47 E HA -0.179 4.171 4.350 0.000 0.000 0.289 47 E C -0.057 176.355 176.600 -0.313 0.000 1.257 47 E CA 0.423 56.700 56.400 -0.206 0.000 1.311 47 E CB -0.582 29.023 29.700 -0.158 0.000 0.936 47 E HN 0.514 nan 8.360 nan 0.000 0.298 48 L N 4.152 125.251 121.223 -0.206 0.000 2.187 48 L HA 0.232 4.572 4.340 0.000 0.000 0.197 48 L C 1.365 178.170 176.870 -0.108 0.000 1.090 48 L CA 0.315 55.049 54.840 -0.176 0.000 0.781 48 L CB 0.065 42.078 42.059 -0.078 0.000 0.956 48 L HN 0.515 nan 8.230 nan 0.000 0.463 49 I N 1.173 121.702 120.570 -0.068 0.000 2.293 49 I HA 0.031 4.201 4.170 0.000 0.000 0.299 49 I C -0.133 175.954 176.117 -0.049 0.000 1.153 49 I CA -0.086 61.186 61.300 -0.046 0.000 1.302 49 I CB 0.306 38.291 38.000 -0.025 0.000 1.460 49 I HN 0.175 nan 8.210 nan 0.000 0.552 50 T N 4.674 119.194 114.554 -0.057 0.000 2.882 50 T HA 0.179 4.529 4.350 0.000 0.000 0.287 50 T C 0.756 175.439 174.700 -0.029 0.000 1.014 50 T CA -0.214 61.854 62.100 -0.053 0.000 1.049 50 T CB 1.094 69.922 68.868 -0.066 0.000 1.001 50 T HN 0.496 nan 8.240 nan 0.000 0.525 51 N N 0.012 118.700 118.700 -0.020 0.000 2.118 51 N HA 0.207 4.947 4.740 0.000 0.000 0.226 51 N C -0.104 175.409 175.510 0.005 0.000 1.305 51 N CA -0.212 52.842 53.050 0.006 0.000 0.890 51 N CB 0.351 38.852 38.487 0.023 0.000 1.118 51 N HN 0.689 nan 8.380 nan 0.000 0.511 52 I N -1.839 118.719 120.570 -0.019 0.000 2.352 52 I HA 0.674 4.844 4.170 0.000 0.000 0.290 52 I C 0.873 176.962 176.117 -0.047 0.000 1.036 52 I CA -0.094 61.192 61.300 -0.024 0.000 1.336 52 I CB 0.618 38.599 38.000 -0.031 0.000 1.407 52 I HN 0.124 nan 8.210 nan 0.000 0.497 53 G N 3.783 112.550 108.800 -0.055 0.000 2.227 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.168 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.168 53 G C 0.533 175.335 174.900 -0.163 0.000 1.006 53 G CA 0.084 45.124 45.100 -0.100 0.000 0.684 53 G HN 0.716 nan 8.290 nan 0.000 0.489 54 E N -0.003 120.122 120.200 -0.126 0.000 2.204 54 E HA -0.006 4.344 4.350 0.000 0.000 0.195 54 E C 0.555 176.899 176.600 -0.426 0.000 0.990 54 E CA 1.367 57.615 56.400 -0.253 0.000 0.821 54 E CB 0.011 29.742 29.700 0.051 0.000 0.750 54 E HN 0.357 nan 8.360 nan 0.000 0.477 55 T N 0.547 115.008 114.554 -0.155 0.000 3.734 55 T HA 0.385 4.735 4.350 0.000 0.000 0.238 55 T C -0.557 174.106 174.700 -0.061 0.000 1.205 55 T CA -0.367 61.689 62.100 -0.072 0.000 1.606 55 T CB 0.879 69.887 68.868 0.234 0.000 0.832 55 T HN 0.125 nan 8.240 nan 0.000 0.655 56 A N 0.766 123.487 122.820 -0.165 0.000 2.366 56 A HA 0.712 5.032 4.320 0.000 0.000 0.249 56 A C 1.194 178.733 177.584 -0.076 0.000 1.084 56 A CA 0.197 52.167 52.037 -0.110 0.000 0.794 56 A CB -0.389 18.527 19.000 -0.140 0.000 1.034 56 A HN 1.155 nan 8.150 nan 0.000 0.491 57 G N -0.387 108.391 108.800 -0.036 0.000 2.580 57 G HA2 0.047 4.007 3.960 0.000 0.000 0.289 57 G HA3 0.047 4.007 3.960 0.000 0.000 0.289 57 G C -0.078 174.840 174.900 0.030 0.000 0.118 57 G CA 0.388 45.483 45.100 -0.008 0.000 1.158 57 G HN 1.514 nan 8.290 nan 0.000 0.544 58 V N 4.851 124.804 119.914 0.065 0.000 2.666 58 V HA 0.129 4.249 4.120 0.000 0.000 0.306 58 V C 1.009 177.154 176.094 0.085 0.000 1.156 58 V CA -0.448 61.921 62.300 0.114 0.000 1.274 58 V CB 0.491 32.410 31.823 0.160 0.000 1.536 58 V HN 0.734 nan 8.190 nan 0.000 0.640 59 V N 0.786 120.737 119.914 0.060 0.000 3.103 59 V HA -0.191 3.929 4.120 0.000 0.000 0.292 59 V C 1.798 177.924 176.094 0.054 0.000 1.269 59 V CA 0.556 62.885 62.300 0.047 0.000 1.370 59 V CB 0.181 32.026 31.823 0.036 0.000 0.945 59 V HN 0.814 nan 8.190 nan 0.000 0.521 60 Q N 1.110 120.938 119.800 0.046 0.000 2.541 60 Q HA -0.114 4.226 4.340 0.000 0.000 0.215 60 Q C 1.071 177.096 176.000 0.042 0.000 0.977 60 Q CA 1.455 57.285 55.803 0.046 0.000 0.934 60 Q CB -0.081 28.680 28.738 0.039 0.000 0.988 60 Q HN 0.851 nan 8.270 nan 0.000 0.521 61 D N -0.533 119.891 120.400 0.040 0.000 2.379 61 D HA -0.001 4.639 4.640 0.000 0.000 0.208 61 D C 1.177 177.500 176.300 0.039 0.000 1.065 61 D CA -0.047 53.974 54.000 0.035 0.000 0.848 61 D CB 0.136 40.952 40.800 0.028 0.000 0.949 61 D HN 0.368 nan 8.370 nan 0.000 0.509 62 I N 1.355 121.955 120.570 0.051 0.000 3.102 62 I HA -0.137 4.033 4.170 0.000 0.000 0.278 62 I C 1.549 177.693 176.117 0.045 0.000 1.316 62 I CA 0.708 62.044 61.300 0.059 0.000 1.425 62 I CB 0.056 38.111 38.000 0.091 0.000 1.073 62 I HN -0.089 nan 8.210 nan 0.000 0.503 63 G N -0.510 108.314 108.800 0.041 0.000 2.762 63 G HA2 -0.104 3.856 3.960 0.000 0.000 0.209 63 G HA3 -0.104 3.856 3.960 0.000 0.000 0.209 63 G C 1.368 176.287 174.900 0.032 0.000 1.134 63 G CA 0.513 45.636 45.100 0.038 0.000 0.781 63 G HN 0.517 nan 8.290 nan 0.000 0.528 64 S N 0.042 115.759 115.700 0.029 0.000 2.650 64 S HA 0.082 4.552 4.470 0.000 0.000 0.219 64 S C 0.313 174.925 174.600 0.019 0.000 0.960 64 S CA -0.147 58.067 58.200 0.023 0.000 0.925 64 S CB 0.137 63.349 63.200 0.021 0.000 0.775 64 S HN 0.247 nan 8.310 nan 0.000 0.525 65 D N 2.862 123.274 120.400 0.020 0.000 2.359 65 D HA 0.207 4.847 4.640 0.000 0.000 0.230 65 D C -1.324 174.981 176.300 0.009 0.000 1.118 65 D CA -1.909 52.099 54.000 0.014 0.000 0.844 65 D CB 1.931 42.741 40.800 0.018 0.000 1.059 65 D HN 0.082 nan 8.370 nan 0.000 0.493 66 P HA -0.159 nan 4.420 nan 0.000 0.217 66 P C 1.324 178.620 177.300 -0.008 0.000 1.150 66 P CA 1.211 64.312 63.100 0.002 0.000 0.832 66 P CB -0.148 31.554 31.700 0.002 0.000 0.787 67 T N -2.572 111.974 114.554 -0.013 0.000 2.996 67 T HA -0.054 4.296 4.350 0.000 0.000 0.271 67 T C 1.062 175.734 174.700 -0.047 0.000 1.126 67 T CA 0.453 62.536 62.100 -0.027 0.000 1.103 67 T CB -0.932 67.920 68.868 -0.027 0.000 0.870 67 T HN -0.011 nan 8.240 nan 0.000 0.528 68 L N 2.336 123.534 121.223 -0.043 0.000 2.421 68 L HA 0.458 4.798 4.340 0.000 0.000 0.263 68 L C -1.848 174.968 176.870 -0.091 0.000 1.122 68 L CA -2.551 52.240 54.840 -0.082 0.000 0.804 68 L CB 0.727 42.756 42.059 -0.051 0.000 1.150 68 L HN 0.066 nan 8.230 nan 0.000 0.457 69 P HA 0.349 nan 4.420 nan 0.000 0.282 69 P C -1.457 175.962 177.300 0.199 0.000 1.259 69 P CA -0.719 62.312 63.100 -0.115 0.000 0.826 69 P CB 1.358 32.731 31.700 -0.545 0.000 1.064 70 R N 0.672 121.365 120.500 0.322 0.000 2.670 70 R HA 0.612 4.952 4.340 0.000 0.000 0.289 70 R C -0.038 176.423 176.300 0.267 0.000 0.965 70 R CA -0.656 55.621 56.100 0.294 0.000 0.899 70 R CB 1.759 32.151 30.300 0.153 0.000 1.173 70 R HN 0.667 nan 8.270 nan 0.000 0.456 71 S N -0.780 115.005 115.700 0.141 0.000 2.599 71 S HA 0.326 4.796 4.470 0.000 0.000 0.294 71 S C -0.007 174.626 174.600 0.054 0.000 1.094 71 S CA -0.847 57.368 58.200 0.025 0.000 0.931 71 S CB 2.091 65.213 63.200 -0.131 0.000 1.093 71 S HN 0.623 nan 8.310 nan 0.000 0.488 72 D N 0.083 120.500 120.400 0.029 0.000 2.525 72 D HA 0.130 4.770 4.640 0.000 0.000 0.229 72 D C 0.213 176.521 176.300 0.012 0.000 1.202 72 D CA -0.476 53.541 54.000 0.029 0.000 0.828 72 D CB 0.057 40.871 40.800 0.023 0.000 1.008 72 D HN 0.384 nan 8.370 nan 0.000 0.493 73 R N 0.800 121.302 120.500 0.004 0.000 2.580 73 R HA 0.333 4.673 4.340 0.000 0.000 0.267 73 R C 0.493 176.788 176.300 -0.009 0.000 1.125 73 R CA -0.472 55.615 56.100 -0.021 0.000 1.188 73 R CB 0.646 30.895 30.300 -0.085 0.000 1.155 73 R HN 0.291 nan 8.270 nan 0.000 0.586 74 E N 0.083 120.246 120.200 -0.060 0.000 2.171 74 E HA 0.292 4.642 4.350 0.000 0.000 0.271 74 E C -0.430 175.933 176.600 -0.395 0.000 0.916 74 E CA -1.012 55.319 56.400 -0.116 0.000 0.774 74 E CB 1.062 30.770 29.700 0.014 0.000 1.128 74 E HN 0.594 nan 8.360 nan 0.000 0.403 75 C N 2.068 121.001 119.300 -0.612 0.000 2.700 75 C HA 0.156 4.616 4.460 0.000 0.000 0.397 75 C C -1.106 173.407 174.990 -0.794 0.000 1.301 75 C CA -1.159 57.179 59.018 -1.132 0.000 2.219 75 C CB -0.104 27.191 27.740 -0.742 0.000 2.699 75 C HN 0.712 nan 8.230 nan 0.000 0.669 76 P HA -0.101 nan 4.420 nan 0.000 0.218 76 P C 0.975 177.957 177.300 -0.531 0.000 1.148 76 P CA 1.913 64.740 63.100 -0.454 0.000 0.822 76 P CB 0.103 31.652 31.700 -0.252 0.000 0.784 77 K N -1.855 118.221 120.400 -0.539 0.000 2.448 77 K HA 0.072 4.392 4.320 0.000 0.000 0.220 77 K C 2.107 178.460 176.600 -0.412 0.000 1.259 77 K CA 0.710 56.721 56.287 -0.459 0.000 0.810 77 K CB -1.207 31.090 32.500 -0.339 0.000 1.540 77 K HN 0.070 nan 8.250 nan 0.000 0.434 78 c N 2.522 120.949 118.600 -0.289 0.000 2.389 78 c HA -0.171 4.399 4.570 0.000 0.000 0.294 78 c C 1.036 175.078 174.090 -0.080 0.000 1.318 78 c CA 0.886 57.124 56.329 -0.152 0.000 1.822 78 c CB -1.611 40.831 42.510 -0.113 0.000 1.938 78 c HN 0.569 nan 8.230 nan 0.000 0.531 79 H N 0.405 119.383 119.070 -0.154 0.000 3.012 79 H HA -0.160 4.396 4.556 0.000 0.000 0.292 79 H C 0.991 176.260 175.328 -0.099 0.000 1.074 79 H CA 1.334 57.302 56.048 -0.134 0.000 1.187 79 H CB -1.688 28.013 29.762 -0.102 0.000 1.329 79 H HN 0.715 nan 8.280 nan 0.000 0.343 80 S N -0.397 115.306 115.700 0.005 0.000 2.617 80 S HA 0.336 4.806 4.470 0.000 0.000 0.259 80 S C 1.323 175.930 174.600 0.013 0.000 1.301 80 S CA -0.392 57.815 58.200 0.013 0.000 0.984 80 S CB 1.062 64.271 63.200 0.014 0.000 0.954 80 S HN 0.338 nan 8.310 nan 0.000 0.572 81 R N 0.695 121.211 120.500 0.027 0.000 2.816 81 R HA 0.263 4.603 4.340 0.000 0.000 0.382 81 R C -0.826 175.507 176.300 0.055 0.000 1.140 81 R CA 0.026 56.147 56.100 0.035 0.000 1.050 81 R CB 0.414 30.728 30.300 0.023 0.000 1.396 81 R HN 0.548 nan 8.270 nan 0.000 0.583 82 E N 1.320 121.565 120.200 0.075 0.000 2.460 82 E HA 0.250 4.600 4.350 0.000 0.000 0.249 82 E C -1.090 175.591 176.600 0.135 0.000 0.962 82 E CA -0.542 55.913 56.400 0.091 0.000 0.787 82 E CB 1.235 30.977 29.700 0.070 0.000 1.341 82 E HN 0.184 nan 8.360 nan 0.000 0.407 83 N N 1.429 120.230 118.700 0.168 0.000 2.272 83 N HA 0.385 5.125 4.740 0.000 0.000 0.305 83 N C -1.298 174.337 175.510 0.208 0.000 1.103 83 N CA -0.612 52.575 53.050 0.229 0.000 0.791 83 N CB 2.884 41.572 38.487 0.334 0.000 1.356 83 N HN 0.164 nan 8.380 nan 0.000 0.486 84 V N 3.470 123.481 119.914 0.163 0.000 2.385 84 V HA 0.457 4.577 4.120 0.000 0.000 0.277 84 V C -0.915 175.153 176.094 -0.043 0.000 1.012 84 V CA -0.701 61.671 62.300 0.121 0.000 0.832 84 V CB -0.518 31.324 31.823 0.031 0.000 1.028 84 V HN 0.608 nan 8.190 nan 0.000 0.436 85 F N 6.108 125.805 119.950 -0.422 0.000 2.375 85 F HA 0.982 5.509 4.527 0.000 0.000 0.317 85 F C -0.376 175.143 175.800 -0.470 0.000 1.124 85 F CA -0.713 56.856 58.000 -0.718 0.000 1.050 85 F CB 1.028 39.412 39.000 -1.026 0.000 1.314 85 F HN 0.475 nan 8.300 nan 0.000 0.511 86 F N -1.804 118.023 119.950 -0.205 0.000 3.461 86 F HA 0.591 5.118 4.527 0.000 0.000 0.328 86 F C -1.563 174.124 175.800 -0.187 0.000 1.160 86 F CA -1.917 55.924 58.000 -0.265 0.000 0.879 86 F CB 0.559 39.429 39.000 -0.217 0.000 1.559 86 F HN 0.555 nan 8.300 nan 0.000 0.510 87 Q N -0.244 119.621 119.800 0.109 0.000 2.445 87 Q HA 0.518 4.858 4.340 0.000 0.000 0.281 87 Q C -0.808 174.958 176.000 -0.390 0.000 1.101 87 Q CA -1.381 54.380 55.803 -0.070 0.000 0.833 87 Q CB 2.237 30.933 28.738 -0.070 0.000 1.416 87 Q HN 0.782 nan 8.270 nan 0.000 0.451 88 S N 0.980 116.430 115.700 -0.417 0.000 2.673 88 S HA -0.088 4.382 4.470 0.000 0.000 0.308 88 S C 0.700 175.051 174.600 -0.415 0.000 1.246 88 S CA 0.085 57.967 58.200 -0.529 0.000 1.077 88 S CB 0.302 63.340 63.200 -0.270 0.000 0.814 88 S HN 0.446 nan 8.310 nan 0.000 0.503 89 Q N 2.837 122.343 119.800 -0.489 0.000 2.515 89 Q HA -0.005 4.335 4.340 0.000 0.000 0.212 89 Q C 0.599 176.454 176.000 -0.242 0.000 0.970 89 Q CA 0.448 56.025 55.803 -0.376 0.000 0.941 89 Q CB -0.111 28.379 28.738 -0.413 0.000 0.998 89 Q HN 0.769 nan 8.270 nan 0.000 0.518 90 Q N 1.776 121.451 119.800 -0.209 0.000 2.369 90 Q HA 0.034 4.374 4.340 0.000 0.000 0.247 90 Q C -0.416 175.513 176.000 -0.119 0.000 1.083 90 Q CA -0.314 55.405 55.803 -0.139 0.000 0.905 90 Q CB 0.424 29.095 28.738 -0.111 0.000 1.305 90 Q HN -0.093 nan 8.270 nan 0.000 0.465 91 R N 3.591 124.027 120.500 -0.107 0.000 4.045 91 R HA 0.054 4.394 4.340 0.000 0.000 0.174 91 R C -0.160 176.101 176.300 -0.066 0.000 1.805 91 R CA 0.286 56.334 56.100 -0.088 0.000 1.368 91 R CB -0.945 29.306 30.300 -0.081 0.000 1.362 91 R HN 0.485 nan 8.270 nan 0.000 0.777 92 R N 0.321 120.783 120.500 -0.062 0.000 2.787 92 R HA 0.229 4.569 4.340 0.000 0.000 0.271 92 R C 0.732 177.009 176.300 -0.038 0.000 0.993 92 R CA -0.624 55.449 56.100 -0.046 0.000 0.993 92 R CB 1.389 31.663 30.300 -0.043 0.000 1.155 92 R HN 0.106 nan 8.270 nan 0.000 0.486 93 K N 0.940 121.323 120.400 -0.028 0.000 1.980 93 K HA -0.119 4.201 4.320 0.000 0.000 0.208 93 K C 1.122 177.712 176.600 -0.017 0.000 1.043 93 K CA 2.094 58.368 56.287 -0.022 0.000 0.938 93 K CB -0.142 32.348 32.500 -0.017 0.000 0.724 93 K HN 0.699 nan 8.250 nan 0.000 0.438 94 D N 0.801 121.192 120.400 -0.014 0.000 2.311 94 D HA -0.095 4.545 4.640 0.000 0.000 0.212 94 D C 0.173 176.470 176.300 -0.006 0.000 0.972 94 D CA 0.614 54.609 54.000 -0.008 0.000 0.887 94 D CB -0.519 40.277 40.800 -0.007 0.000 0.915 94 D HN -0.068 nan 8.370 nan 0.000 0.497 95 T N 0.638 115.184 114.554 -0.013 0.000 2.906 95 T HA 0.125 4.475 4.350 0.000 0.000 0.329 95 T C 0.678 175.381 174.700 0.005 0.000 1.091 95 T CA 0.327 62.421 62.100 -0.009 0.000 1.127 95 T CB 0.669 69.519 68.868 -0.030 0.000 1.035 95 T HN 0.381 nan 8.240 nan 0.000 0.547 96 S N 1.623 117.338 115.700 0.024 0.000 2.707 96 S HA 0.501 4.971 4.470 0.000 0.000 0.276 96 S C 0.330 174.961 174.600 0.051 0.000 1.179 96 S CA -1.043 57.182 58.200 0.041 0.000 0.992 96 S CB 0.779 64.014 63.200 0.059 0.000 1.030 96 S HN 0.641 nan 8.310 nan 0.000 0.554 97 M N 1.578 121.215 119.600 0.061 0.000 2.989 97 M HA 0.265 4.745 4.480 0.000 0.000 0.307 97 M C -1.151 175.217 176.300 0.113 0.000 1.224 97 M CA -0.305 55.037 55.300 0.070 0.000 0.984 97 M CB 0.328 32.959 32.600 0.050 0.000 1.264 97 M HN 0.393 nan 8.290 nan 0.000 0.525 98 V N 1.351 121.364 119.914 0.166 0.000 2.567 98 V HA 0.390 4.510 4.120 0.000 0.000 0.289 98 V C 0.247 176.533 176.094 0.320 0.000 1.049 98 V CA -0.851 61.571 62.300 0.204 0.000 0.969 98 V CB 1.195 33.123 31.823 0.175 0.000 0.995 98 V HN 0.389 nan 8.190 nan 0.000 0.471 99 L N 3.123 124.494 121.223 0.245 0.000 2.334 99 L HA 0.540 4.880 4.340 0.000 0.000 0.277 99 L C -0.915 176.086 176.870 0.218 0.000 1.075 99 L CA -0.223 54.723 54.840 0.177 0.000 0.804 99 L CB 0.446 42.385 42.059 -0.200 0.000 1.174 99 L HN 0.407 nan 8.230 nan 0.000 0.438 100 F N 2.336 122.198 119.950 -0.147 0.000 2.347 100 F HA 0.507 5.034 4.527 0.000 0.000 0.366 100 F C -0.071 175.458 175.800 -0.452 0.000 1.107 100 F CA -0.829 57.121 58.000 -0.084 0.000 1.058 100 F CB 0.695 39.848 39.000 0.256 0.000 1.236 100 F HN 0.146 nan 8.300 nan 0.000 0.456 101 F N 1.775 121.445 119.950 -0.467 0.000 2.408 101 F HA 0.742 5.269 4.527 0.000 0.000 0.325 101 F C 0.037 175.633 175.800 -0.340 0.000 1.082 101 F CA -1.482 56.171 58.000 -0.577 0.000 1.032 101 F CB 0.873 39.214 39.000 -1.099 0.000 1.259 101 F HN -0.039 nan 8.300 nan 0.000 0.503 102 V N 0.901 120.865 119.914 0.083 0.000 2.623 102 V HA 0.198 4.318 4.120 0.000 0.000 0.304 102 V C -0.782 175.462 176.094 0.251 0.000 1.054 102 V CA -1.147 61.252 62.300 0.164 0.000 0.882 102 V CB 1.795 33.638 31.823 0.034 0.000 1.002 102 V HN 1.002 nan 8.190 nan 0.000 0.424 103 c N 5.965 124.736 118.600 0.285 0.000 2.629 103 c HA 0.307 4.877 4.570 0.000 0.000 0.410 103 c C 1.796 175.961 174.090 0.125 0.000 1.339 103 c CA -0.231 56.213 56.329 0.192 0.000 1.810 103 c CB -0.944 41.640 42.510 0.122 0.000 2.549 103 c HN 0.899 nan 8.230 nan 0.000 0.589 104 L N 4.530 125.814 121.223 0.101 0.000 2.552 104 L HA 0.088 4.428 4.340 0.000 0.000 0.227 104 L C 1.336 178.241 176.870 0.058 0.000 1.146 104 L CA 0.686 55.571 54.840 0.074 0.000 0.858 104 L CB -0.448 41.652 42.059 0.067 0.000 0.969 104 L HN 0.703 nan 8.230 nan 0.000 0.451 105 S N -0.533 115.200 115.700 0.054 0.000 2.256 105 S HA 0.282 4.752 4.470 0.000 0.000 0.210 105 S C 0.354 174.971 174.600 0.028 0.000 1.329 105 S CA -0.092 58.129 58.200 0.035 0.000 1.267 105 S CB 0.481 63.697 63.200 0.026 0.000 1.086 105 S HN 0.596 nan 8.310 nan 0.000 0.468 106 C N -1.762 117.562 119.300 0.041 0.000 6.170 106 C HA 0.074 4.534 4.460 0.000 0.000 0.216 106 C C 0.325 175.357 174.990 0.069 0.000 0.605 106 C CA 0.293 59.333 59.018 0.037 0.000 2.348 106 C CB -0.977 26.769 27.740 0.010 0.000 1.326 106 C HN 0.649 nan 8.230 nan 0.000 0.329 107 S N 1.112 116.873 115.700 0.101 0.000 3.931 107 S HA -0.075 4.395 4.470 0.000 0.000 0.318 107 S C -0.475 174.235 174.600 0.184 0.000 1.098 107 S CA 1.101 59.375 58.200 0.123 0.000 0.900 107 S CB -2.006 61.249 63.200 0.092 0.000 0.886 107 S HN 1.359 nan 8.310 nan 0.000 0.513 108 H N 0.385 119.512 119.070 0.094 0.000 2.525 108 H HA 0.723 5.279 4.556 0.000 0.000 0.340 108 H C 0.189 175.646 175.328 0.214 0.000 1.168 108 H CA -0.616 55.501 56.048 0.115 0.000 1.247 108 H CB 0.607 30.402 29.762 0.055 0.000 1.568 108 H HN 0.341 nan 8.280 nan 0.000 0.536 109 I N 5.878 126.192 120.570 -0.428 0.000 2.620 109 I HA 0.152 4.322 4.170 0.000 0.000 0.280 109 I C -0.706 175.295 176.117 -0.192 0.000 1.143 109 I CA -0.424 60.779 61.300 -0.163 0.000 1.163 109 I CB -0.415 37.557 38.000 -0.048 0.000 1.461 109 I HN 0.325 nan 8.210 nan 0.000 0.530 110 F N 1.605 121.423 119.950 -0.220 0.000 2.379 110 F HA 0.725 5.252 4.527 0.000 0.000 0.332 110 F C 0.306 176.078 175.800 -0.046 0.000 1.096 110 F CA -0.454 57.461 58.000 -0.142 0.000 1.105 110 F CB 0.657 39.613 39.000 -0.072 0.000 1.189 110 F HN -0.003 nan 8.300 nan 0.000 0.515 111 T N 0.721 115.190 114.554 -0.141 0.000 2.937 111 T HA 0.218 4.568 4.350 0.000 0.000 0.283 111 T C 0.224 174.887 174.700 -0.062 0.000 1.012 111 T CA -0.670 61.315 62.100 -0.192 0.000 0.997 111 T CB 1.584 70.189 68.868 -0.437 0.000 1.136 111 T HN 0.712 nan 8.240 nan 0.000 0.551 112 S N 0.301 116.056 115.700 0.092 0.000 2.561 112 S HA 0.102 4.572 4.470 0.000 0.000 0.245 112 S C -0.152 174.473 174.600 0.042 0.000 1.001 112 S CA -0.501 57.752 58.200 0.088 0.000 1.002 112 S CB -0.501 62.862 63.200 0.271 0.000 0.805 112 S HN 0.473 nan 8.310 nan 0.000 0.458 113 D N 2.722 123.117 120.400 -0.009 0.000 2.479 113 D HA 0.016 4.656 4.640 0.000 0.000 0.253 113 D C 1.071 177.371 176.300 0.000 0.000 1.278 113 D CA 0.301 54.297 54.000 -0.008 0.000 1.145 113 D CB 0.466 41.242 40.800 -0.039 0.000 1.118 113 D HN 0.577 nan 8.370 nan 0.000 0.513 114 Q N 0.690 120.498 119.800 0.013 0.000 2.443 114 Q HA -0.151 4.189 4.340 0.000 0.000 0.213 114 Q C 1.395 177.398 176.000 0.006 0.000 0.982 114 Q CA 0.931 56.739 55.803 0.009 0.000 0.894 114 Q CB 0.238 28.985 28.738 0.015 0.000 0.947 114 Q HN 0.316 nan 8.270 nan 0.000 0.480 115 K N 0.006 120.411 120.400 0.007 0.000 2.361 115 K HA 0.032 4.352 4.320 0.000 0.000 0.196 115 K C 0.092 176.693 176.600 0.002 0.000 1.039 115 K CA 0.097 56.388 56.287 0.006 0.000 1.001 115 K CB 0.434 32.940 32.500 0.009 0.000 0.795 115 K HN 0.130 nan 8.250 nan 0.000 0.495 116 N N 1.685 120.384 118.700 -0.002 0.000 2.780 116 N HA -0.161 4.579 4.740 0.000 0.000 0.248 116 N C -0.774 174.733 175.510 -0.004 0.000 1.102 116 N CA 1.014 54.061 53.050 -0.006 0.000 0.697 116 N CB -1.091 37.394 38.487 -0.004 0.000 1.028 116 N HN 0.308 nan 8.380 nan 0.000 0.554 117 K N 0.000 120.398 120.400 -0.003 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.288 56.287 0.001 0.000 0.838 117 K CB 0.000 32.504 32.500 0.006 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543