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 1m5q_1_D DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 -0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.007 39.000 0.011 0.000 1.145 13 V N 1.018 120.985 119.914 0.087 0.000 2.295 13 V HA -0.261 3.859 4.120 0.000 0.000 0.246 13 V C 2.723 178.871 176.094 0.089 0.000 1.049 13 V CA 2.709 65.057 62.300 0.080 0.000 1.024 13 V CB -0.851 30.971 31.823 -0.001 0.000 0.648 13 V HN 0.651 nan 8.190 nan 0.000 0.447 14 A N 0.037 122.897 122.820 0.066 0.000 1.865 14 A HA -0.278 4.042 4.320 0.000 0.000 0.217 14 A C 2.107 179.729 177.584 0.064 0.000 1.191 14 A CA 2.208 54.273 52.037 0.048 0.000 0.623 14 A CB -0.597 18.417 19.000 0.024 0.000 0.826 14 A HN 0.572 nan 8.150 nan 0.000 0.444 15 E N 0.063 120.323 120.200 0.099 0.000 2.110 15 E HA -0.115 4.235 4.350 0.000 0.000 0.193 15 E C 1.872 178.511 176.600 0.065 0.000 0.988 15 E CA 1.061 57.508 56.400 0.078 0.000 0.804 15 E CB -0.347 29.403 29.700 0.083 0.000 0.745 15 E HN 0.636 nan 8.360 nan 0.000 0.458 16 L N 0.453 121.738 121.223 0.102 0.000 2.141 16 L HA -0.127 4.213 4.340 0.000 0.000 0.209 16 L C 2.057 178.960 176.870 0.056 0.000 1.094 16 L CA 0.813 55.698 54.840 0.076 0.000 0.763 16 L CB -0.275 41.861 42.059 0.127 0.000 0.908 16 L HN 0.163 nan 8.230 nan 0.000 0.437 17 N N 0.316 119.050 118.700 0.056 0.000 2.289 17 N HA -0.235 4.505 4.740 0.000 0.000 0.184 17 N C 1.656 177.187 175.510 0.035 0.000 1.016 17 N CA 1.003 54.076 53.050 0.039 0.000 0.872 17 N CB -0.098 38.409 38.487 0.033 0.000 0.973 17 N HN 0.247 nan 8.380 nan 0.000 0.433 18 N N -0.095 118.626 118.700 0.036 0.000 2.396 18 N HA -0.068 4.672 4.740 0.000 0.000 0.180 18 N C 0.758 176.288 175.510 0.034 0.000 1.028 18 N CA 0.540 53.612 53.050 0.037 0.000 0.893 18 N CB 0.088 38.598 38.487 0.038 0.000 0.967 18 N HN 0.314 nan 8.380 nan 0.000 0.440 19 L N 1.220 122.460 121.223 0.029 0.000 2.611 19 L HA 0.235 4.575 4.340 0.000 0.000 0.229 19 L C 0.277 177.165 176.870 0.030 0.000 1.137 19 L CA -0.235 54.620 54.840 0.024 0.000 0.901 19 L CB 0.062 42.130 42.059 0.014 0.000 1.098 19 L HN 0.107 nan 8.230 nan 0.000 0.456 20 L N 0.592 121.834 121.223 0.032 0.000 2.540 20 L HA 0.076 4.416 4.340 0.000 0.000 0.276 20 L C 1.420 178.315 176.870 0.042 0.000 1.212 20 L CA 1.007 55.867 54.840 0.033 0.000 0.893 20 L CB 0.411 42.482 42.059 0.019 0.000 1.138 20 L HN 0.392 nan 8.230 nan 0.000 0.491 21 G N 1.948 110.782 108.800 0.055 0.000 2.217 21 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 21 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 21 G C 0.294 175.220 174.900 0.043 0.000 0.990 21 G CA -0.455 44.679 45.100 0.056 0.000 0.627 21 G HN 0.458 nan 8.290 nan 0.000 0.522 22 R N 0.927 121.449 120.500 0.036 0.000 2.643 22 R HA 0.596 4.936 4.340 0.000 0.000 0.272 22 R C 0.118 176.433 176.300 0.026 0.000 0.995 22 R CA -0.871 55.244 56.100 0.026 0.000 1.032 22 R CB 0.786 31.097 30.300 0.019 0.000 1.126 22 R HN 0.516 nan 8.270 nan 0.000 0.505 23 E N 1.265 121.477 120.200 0.020 0.000 2.338 23 E HA 0.296 4.646 4.350 0.000 0.000 0.272 23 E C -0.513 176.098 176.600 0.018 0.000 1.029 23 E CA -0.536 55.876 56.400 0.020 0.000 0.872 23 E CB 0.857 30.566 29.700 0.015 0.000 1.015 23 E HN 0.407 nan 8.360 nan 0.000 0.417 24 V N 0.868 120.796 119.914 0.023 0.000 3.182 24 V HA 0.518 4.638 4.120 0.000 0.000 0.308 24 V C -1.280 174.830 176.094 0.027 0.000 1.240 24 V CA -1.029 61.282 62.300 0.020 0.000 1.063 24 V CB 1.704 33.537 31.823 0.016 0.000 1.076 24 V HN 0.820 nan 8.190 nan 0.000 0.446 25 Q N 0.760 120.574 119.800 0.023 0.000 2.353 25 Q HA 0.780 5.120 4.340 0.000 0.000 0.268 25 Q C -2.088 173.916 176.000 0.007 0.000 1.045 25 Q CA -0.697 55.120 55.803 0.024 0.000 0.811 25 Q CB 2.421 31.170 28.738 0.019 0.000 1.305 25 Q HN 0.824 nan 8.270 nan 0.000 0.447 26 V N 4.123 124.048 119.914 0.018 0.000 2.444 26 V HA 0.390 4.510 4.120 0.000 0.000 0.294 26 V C -0.505 175.562 176.094 -0.044 0.000 1.022 26 V CA -0.754 61.537 62.300 -0.015 0.000 0.850 26 V CB 1.768 33.614 31.823 0.038 0.000 0.992 26 V HN 0.659 nan 8.190 nan 0.000 0.426 27 V N 6.539 126.323 119.914 -0.217 0.000 2.439 27 V HA 0.491 4.612 4.120 0.000 0.000 0.282 27 V C -0.011 176.020 176.094 -0.105 0.000 1.039 27 V CA -0.414 61.754 62.300 -0.220 0.000 0.913 27 V CB 1.445 32.956 31.823 -0.520 0.000 0.983 27 V HN 0.622 nan 8.190 nan 0.000 0.460 28 L N 3.464 124.693 121.223 0.011 0.000 2.334 28 L HA 0.428 4.769 4.340 0.000 0.000 0.272 28 L C 1.478 178.402 176.870 0.089 0.000 1.020 28 L CA -0.491 54.394 54.840 0.075 0.000 0.812 28 L CB 1.926 44.053 42.059 0.113 0.000 1.264 28 L HN 0.757 nan 8.230 nan 0.000 0.439 29 S N -0.252 115.530 115.700 0.138 0.000 2.500 29 S HA -0.153 4.317 4.470 0.000 0.000 0.239 29 S C 1.146 175.825 174.600 0.131 0.000 0.989 29 S CA 1.052 59.333 58.200 0.134 0.000 0.951 29 S CB -0.548 62.737 63.200 0.141 0.000 0.759 29 S HN 0.867 nan 8.310 nan 0.000 0.523 30 N N 1.143 119.917 118.700 0.123 0.000 2.398 30 N HA 0.196 4.936 4.740 0.000 0.000 0.188 30 N C 1.247 176.790 175.510 0.054 0.000 1.122 30 N CA 0.756 53.852 53.050 0.076 0.000 0.866 30 N CB -0.332 38.172 38.487 0.028 0.000 0.970 30 N HN 0.595 nan 8.380 nan 0.000 0.462 31 G N -0.302 108.532 108.800 0.057 0.000 2.213 31 G HA2 -0.265 3.696 3.960 0.000 0.000 0.236 31 G HA3 -0.265 3.696 3.960 0.000 0.000 0.236 31 G C -0.243 174.672 174.900 0.025 0.000 0.991 31 G CA 0.059 45.182 45.100 0.039 0.000 0.629 31 G HN 0.486 nan 8.290 nan 0.000 0.517 32 E N -0.304 119.921 120.200 0.043 0.000 2.374 32 E HA 0.523 4.873 4.350 0.000 0.000 0.260 32 E C -0.398 176.209 176.600 0.012 0.000 1.101 32 E CA -0.132 56.279 56.400 0.018 0.000 0.907 32 E CB 1.964 31.740 29.700 0.126 0.000 1.014 32 E HN 0.166 nan 8.360 nan 0.000 0.427 33 V N 2.668 122.519 119.914 -0.106 0.000 2.569 33 V HA 0.229 4.349 4.120 0.000 0.000 0.301 33 V C -1.426 174.547 176.094 -0.201 0.000 1.044 33 V CA -0.747 61.512 62.300 -0.069 0.000 0.874 33 V CB 0.752 32.536 31.823 -0.065 0.000 1.002 33 V HN 0.552 nan 8.190 nan 0.000 0.424 34 Y N 3.084 123.377 120.300 -0.011 0.000 2.360 34 Y HA 0.619 5.169 4.550 0.000 0.000 0.337 34 Y C 0.250 176.151 175.900 0.002 0.000 1.039 34 Y CA -0.469 57.635 58.100 0.007 0.000 1.109 34 Y CB 1.993 40.452 38.460 -0.002 0.000 1.201 34 Y HN 0.456 nan 8.280 nan 0.000 0.458 35 K N 1.882 122.347 120.400 0.109 0.000 2.324 35 K HA 0.806 5.126 4.320 0.000 0.000 0.253 35 K C -0.608 176.042 176.600 0.084 0.000 0.932 35 K CA -0.487 55.841 56.287 0.068 0.000 0.799 35 K CB 1.623 34.137 32.500 0.023 0.000 1.154 35 K HN 0.920 nan 8.250 nan 0.000 0.425 36 G N 0.839 109.677 108.800 0.064 0.000 2.340 36 G HA2 0.202 4.162 3.960 0.000 0.000 0.299 36 G HA3 0.202 4.162 3.960 0.000 0.000 0.299 36 G C -1.645 173.278 174.900 0.039 0.000 1.291 36 G CA -0.779 44.353 45.100 0.054 0.000 0.841 36 G HN 0.372 nan 8.290 nan 0.000 0.500 37 V N 1.438 121.370 119.914 0.031 0.000 2.488 37 V HA 0.277 4.397 4.120 0.000 0.000 0.277 37 V C 0.975 177.102 176.094 0.055 0.000 1.046 37 V CA -0.519 61.803 62.300 0.038 0.000 0.986 37 V CB 1.349 33.193 31.823 0.034 0.000 0.989 37 V HN 0.602 nan 8.190 nan 0.000 0.475 38 L N 4.899 126.157 121.223 0.059 0.000 2.565 38 L HA 0.097 4.437 4.340 0.000 0.000 0.275 38 L C 1.151 178.086 176.870 0.108 0.000 1.137 38 L CA 0.122 55.002 54.840 0.067 0.000 0.915 38 L CB 0.198 42.285 42.059 0.048 0.000 1.232 38 L HN 0.860 nan 8.230 nan 0.000 0.473 39 H N 4.132 123.198 119.070 -0.008 0.000 2.418 39 H HA 0.380 4.936 4.556 0.000 0.000 0.300 39 H C -0.038 175.298 175.328 0.015 0.000 1.041 39 H CA 0.913 56.959 56.048 -0.004 0.000 1.364 39 H CB 0.628 30.371 29.762 -0.032 0.000 1.439 39 H HN 0.629 nan 8.280 nan 0.000 0.540 40 A N 0.104 122.901 122.820 -0.039 0.000 2.574 40 A HA 0.616 4.936 4.320 0.000 0.000 0.297 40 A C -1.681 175.911 177.584 0.012 0.000 1.062 40 A CA -0.452 51.539 52.037 -0.076 0.000 0.686 40 A CB 1.450 20.400 19.000 -0.084 0.000 1.285 40 A HN 0.066 nan 8.150 nan 0.000 0.403 41 V N 2.158 122.080 119.914 0.015 0.000 2.709 41 V HA 0.658 4.778 4.120 0.000 0.000 0.308 41 V C -0.949 175.163 176.094 0.030 0.000 1.062 41 V CA -0.625 61.701 62.300 0.042 0.000 0.901 41 V CB 1.944 33.799 31.823 0.053 0.000 1.003 41 V HN 1.127 nan 8.190 nan 0.000 0.425 42 D N 1.724 122.143 120.400 0.030 0.000 2.553 42 D HA 0.341 4.981 4.640 0.000 0.000 0.249 42 D C 0.515 176.801 176.300 -0.023 0.000 1.062 42 D CA -0.848 53.157 54.000 0.007 0.000 1.085 42 D CB 0.639 41.448 40.800 0.015 0.000 1.350 42 D HN 0.137 nan 8.370 nan 0.000 0.575 43 N N -0.561 118.112 118.700 -0.045 0.000 2.289 43 N HA -0.127 4.613 4.740 0.000 0.000 0.184 43 N C 1.034 176.457 175.510 -0.146 0.000 1.016 43 N CA 0.975 53.978 53.050 -0.080 0.000 0.872 43 N CB -0.197 38.247 38.487 -0.073 0.000 0.973 43 N HN 0.519 nan 8.380 nan 0.000 0.433 44 Q N 0.271 119.962 119.800 -0.180 0.000 2.365 44 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 44 Q C -0.178 175.593 176.000 -0.382 0.000 0.929 44 Q CA -0.187 55.383 55.803 -0.389 0.000 0.948 44 Q CB 0.439 28.896 28.738 -0.469 0.000 1.043 44 Q HN 0.064 nan 8.270 nan 0.000 0.505 45 L N 0.351 121.493 121.223 -0.136 0.000 4.089 45 L HA -0.223 4.117 4.340 0.000 0.000 0.408 45 L C -0.552 176.396 176.870 0.129 0.000 1.184 45 L CA 0.641 55.483 54.840 0.004 0.000 0.947 45 L CB -2.562 39.501 42.059 0.006 0.000 2.066 45 L HN 0.399 nan 8.230 nan 0.000 0.851 46 N N 0.317 119.101 118.700 0.139 0.000 2.453 46 N HA 0.513 5.253 4.740 0.000 0.000 0.253 46 N C 0.341 175.935 175.510 0.140 0.000 1.252 46 N CA 0.087 53.262 53.050 0.207 0.000 0.917 46 N CB 1.259 39.866 38.487 0.200 0.000 1.117 46 N HN 0.302 nan 8.380 nan 0.000 0.442 47 I N 0.734 121.380 120.570 0.127 0.000 2.647 47 I HA 0.269 4.440 4.170 0.000 0.000 0.295 47 I C -0.685 175.463 176.117 0.052 0.000 1.078 47 I CA -0.839 60.513 61.300 0.087 0.000 1.048 47 I CB 2.306 40.352 38.000 0.077 0.000 1.239 47 I HN 0.003 nan 8.210 nan 0.000 0.421 48 V N 6.521 126.458 119.914 0.039 0.000 2.448 48 V HA 0.486 4.606 4.120 0.000 0.000 0.295 48 V C -0.189 175.889 176.094 -0.026 0.000 1.025 48 V CA -0.544 61.729 62.300 -0.045 0.000 0.859 48 V CB 1.751 33.598 31.823 0.041 0.000 0.988 48 V HN 0.440 nan 8.190 nan 0.000 0.431 49 L N 3.866 125.013 121.223 -0.128 0.000 2.331 49 L HA 0.884 5.225 4.340 0.000 0.000 0.275 49 L C 0.227 177.020 176.870 -0.128 0.000 1.022 49 L CA -0.583 54.218 54.840 -0.065 0.000 0.812 49 L CB 1.917 43.951 42.059 -0.042 0.000 1.257 49 L HN 0.718 nan 8.230 nan 0.000 0.435 50 A N 1.713 124.484 122.820 -0.081 0.000 2.337 50 A HA 0.495 4.815 4.320 0.000 0.000 0.329 50 A C -0.121 177.432 177.584 -0.051 0.000 1.146 50 A CA -0.597 51.355 52.037 -0.141 0.000 0.800 50 A CB 0.662 19.523 19.000 -0.230 0.000 1.220 50 A HN 0.870 nan 8.150 nan 0.000 0.472 51 N N -0.577 118.101 118.700 -0.038 0.000 2.669 51 N HA -0.188 4.552 4.740 0.000 0.000 0.266 51 N C 0.063 175.596 175.510 0.039 0.000 1.024 51 N CA 1.106 54.157 53.050 0.000 0.000 0.766 51 N CB -1.060 37.418 38.487 -0.015 0.000 0.898 51 N HN 1.139 nan 8.380 nan 0.000 0.548 52 A N 0.178 123.058 122.820 0.101 0.000 2.288 52 A HA 0.857 5.178 4.320 0.000 0.000 0.328 52 A C 0.501 178.229 177.584 0.241 0.000 1.123 52 A CA 0.128 52.266 52.037 0.167 0.000 0.861 52 A CB 1.491 20.617 19.000 0.210 0.000 1.272 52 A HN 0.635 nan 8.150 nan 0.000 0.490 53 S N -0.209 115.623 115.700 0.221 0.000 2.579 53 S HA 0.676 5.146 4.470 0.000 0.000 0.272 53 S C -0.841 173.734 174.600 -0.041 0.000 1.141 53 S CA -0.689 57.595 58.200 0.139 0.000 0.843 53 S CB 1.327 64.535 63.200 0.014 0.000 1.122 53 S HN 1.176 nan 8.310 nan 0.000 0.468 54 N N 0.591 119.172 118.700 -0.198 0.000 2.592 54 N HA 0.515 5.255 4.740 0.000 0.000 0.292 54 N C 0.455 175.829 175.510 -0.227 0.000 1.260 54 N CA -0.997 51.755 53.050 -0.497 0.000 0.910 54 N CB 0.223 38.252 38.487 -0.762 0.000 1.257 54 N HN 0.402 nan 8.380 nan 0.000 0.569 55 K N -0.334 119.942 120.400 -0.206 0.000 2.097 55 K HA 0.013 4.333 4.320 0.000 0.000 0.206 55 K C 1.510 178.062 176.600 -0.079 0.000 1.049 55 K CA 1.387 57.607 56.287 -0.111 0.000 0.933 55 K CB -1.006 31.442 32.500 -0.086 0.000 0.717 55 K HN 0.720 nan 8.250 nan 0.000 0.442 56 A N 0.307 123.081 122.820 -0.076 0.000 2.259 56 A HA 0.095 4.415 4.320 0.000 0.000 0.212 56 A C 1.418 178.976 177.584 -0.043 0.000 1.178 56 A CA 1.356 53.368 52.037 -0.042 0.000 0.734 56 A CB -0.626 18.363 19.000 -0.018 0.000 0.774 56 A HN 0.418 nan 8.150 nan 0.000 0.481 57 G N -0.992 107.773 108.800 -0.059 0.000 2.143 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 57 G C -0.085 174.768 174.900 -0.078 0.000 0.981 57 G CA 0.379 45.443 45.100 -0.060 0.000 0.665 57 G HN 0.650 nan 8.290 nan 0.000 0.528 58 E N 0.306 120.467 120.200 -0.066 0.000 2.383 58 E HA 0.481 4.831 4.350 0.000 0.000 0.264 58 E C 0.356 176.775 176.600 -0.302 0.000 1.050 58 E CA 0.197 56.499 56.400 -0.164 0.000 0.896 58 E CB 0.580 30.293 29.700 0.021 0.000 0.982 58 E HN 0.322 nan 8.360 nan 0.000 0.424 59 K N 2.306 122.342 120.400 -0.607 0.000 2.324 59 K HA 0.497 4.817 4.320 0.000 0.000 0.253 59 K C -1.234 174.831 176.600 -0.892 0.000 0.932 59 K CA -0.588 55.399 56.287 -0.500 0.000 0.799 59 K CB 1.242 33.592 32.500 -0.249 0.000 1.154 59 K HN 0.285 nan 8.250 nan 0.000 0.425 60 F N 0.543 120.513 119.950 0.034 0.000 2.578 60 F HA 0.257 4.784 4.527 0.000 0.000 0.311 60 F C 1.350 177.135 175.800 -0.025 0.000 1.094 60 F CA -0.971 57.035 58.000 0.011 0.000 0.923 60 F CB 1.466 40.474 39.000 0.013 0.000 1.230 60 F HN 0.566 nan 8.300 nan 0.000 0.450 61 N N 0.881 119.651 118.700 0.117 0.000 2.120 61 N HA -0.071 4.669 4.740 0.000 0.000 0.188 61 N C -0.077 175.417 175.510 -0.027 0.000 1.024 61 N CA 1.092 54.159 53.050 0.029 0.000 0.852 61 N CB 0.256 38.758 38.487 0.025 0.000 1.003 61 N HN 0.388 nan 8.380 nan 0.000 0.424 62 R N 0.310 120.796 120.500 -0.023 0.000 2.651 62 R HA 0.425 4.765 4.340 0.000 0.000 0.278 62 R C -1.437 174.663 176.300 -0.333 0.000 1.010 62 R CA -0.633 55.312 56.100 -0.259 0.000 0.896 62 R CB 2.242 32.299 30.300 -0.405 0.000 1.211 62 R HN -0.168 nan 8.270 nan 0.000 0.456 63 V N 3.724 123.331 119.914 -0.511 0.000 2.483 63 V HA 0.471 4.591 4.120 0.000 0.000 0.297 63 V C -0.949 174.768 176.094 -0.627 0.000 1.027 63 V CA -0.727 61.264 62.300 -0.516 0.000 0.855 63 V CB 1.518 33.045 31.823 -0.494 0.000 0.995 63 V HN 0.513 nan 8.190 nan 0.000 0.424 64 F N 5.492 125.350 119.950 -0.152 0.000 2.385 64 F HA 0.616 5.143 4.527 0.000 0.000 0.360 64 F C 0.428 176.158 175.800 -0.116 0.000 1.122 64 F CA -0.270 57.679 58.000 -0.086 0.000 1.090 64 F CB 0.817 39.783 39.000 -0.056 0.000 1.150 64 F HN 0.250 nan 8.300 nan 0.000 0.472 68 R N 0.105 120.192 120.500 -0.689 0.000 2.193 68 R HA -0.003 4.337 4.340 0.000 0.000 0.229 68 R C 0.364 176.385 176.300 -0.465 0.000 1.110 68 R CA 2.095 57.863 56.100 -0.553 0.000 0.988 68 R CB -0.252 29.645 30.300 -0.672 0.000 0.871 68 R HN 0.553 nan 8.270 nan 0.000 0.458 69 Y N -0.803 119.437 120.300 -0.100 0.000 2.507 69 Y HA 0.258 4.809 4.550 0.000 0.000 0.254 69 Y C 0.176 176.077 175.900 0.002 0.000 1.171 69 Y CA -0.347 57.729 58.100 -0.040 0.000 1.238 69 Y CB 0.627 39.057 38.460 -0.050 0.000 1.148 69 Y HN -0.121 nan 8.280 nan 0.000 0.525 70 I N 0.412 121.050 120.570 0.113 0.000 2.337 70 I HA 0.050 4.220 4.170 0.000 0.000 0.291 70 I C 0.747 176.924 176.117 0.100 0.000 1.046 70 I CA -0.175 61.191 61.300 0.109 0.000 1.324 70 I CB 1.285 39.368 38.000 0.138 0.000 1.409 70 I HN -0.031 nan 8.210 nan 0.000 0.494 71 V N 5.597 125.551 119.914 0.066 0.000 2.331 71 V HA -0.037 4.084 4.120 0.000 0.000 0.242 71 V C 0.541 176.759 176.094 0.206 0.000 1.034 71 V CA 1.116 63.488 62.300 0.121 0.000 1.027 71 V CB -0.675 31.231 31.823 0.138 0.000 0.667 71 V HN 0.865 nan 8.190 nan 0.000 0.457 72 H N -2.061 117.060 119.070 0.086 0.000 3.003 72 H HA 0.574 5.130 4.556 0.000 0.000 0.327 72 H C -1.680 173.667 175.328 0.032 0.000 1.353 72 H CA -1.158 54.927 56.048 0.061 0.000 1.142 72 H CB 1.591 31.370 29.762 0.028 0.000 1.864 72 H HN 0.153 nan 8.280 nan 0.000 0.529 73 I N 1.904 122.522 120.570 0.079 0.000 2.498 73 I HA 0.234 4.404 4.170 0.000 0.000 0.290 73 I C -1.018 175.119 176.117 0.033 0.000 1.032 73 I CA -0.633 60.671 61.300 0.006 0.000 1.073 73 I CB 2.003 39.985 38.000 -0.029 0.000 1.251 73 I HN 0.422 nan 8.210 nan 0.000 0.426 74 D N 4.231 124.663 120.400 0.053 0.000 2.350 74 D HA 0.406 5.046 4.640 0.000 0.000 0.245 74 D C -0.844 175.461 176.300 0.008 0.000 1.036 74 D CA -0.360 53.668 54.000 0.047 0.000 0.848 74 D CB 2.493 43.348 40.800 0.092 0.000 1.307 74 D HN 0.329 nan 8.370 nan 0.000 0.469 75 S N -0.312 115.382 115.700 -0.010 0.000 2.557 75 S HA 0.387 4.857 4.470 0.000 0.000 0.291 75 S C 0.285 174.876 174.600 -0.014 0.000 1.116 75 S CA -0.648 57.544 58.200 -0.013 0.000 0.992 75 S CB 0.955 64.139 63.200 -0.026 0.000 1.028 75 S HN 0.403 nan 8.310 nan 0.000 0.484 76 T N 0.920 115.468 114.554 -0.010 0.000 3.223 76 T HA 0.402 4.752 4.350 0.000 0.000 0.259 76 T C -0.051 174.639 174.700 -0.018 0.000 1.015 76 T CA -0.311 61.781 62.100 -0.013 0.000 0.908 76 T CB -0.324 68.539 68.868 -0.008 0.000 1.054 76 T HN 0.610 nan 8.240 nan 0.000 0.567 77 E N 2.143 122.331 120.200 -0.020 0.000 2.176 77 E HA 0.379 4.729 4.350 0.000 0.000 0.267 77 E C -0.617 175.963 176.600 -0.034 0.000 0.893 77 E CA -0.956 55.430 56.400 -0.023 0.000 0.761 77 E CB 1.731 31.423 29.700 -0.014 0.000 1.133 77 E HN 0.496 nan 8.360 nan 0.000 0.409 78 R N 2.884 123.357 120.500 -0.044 0.000 2.202 78 R HA 0.451 4.791 4.340 0.000 0.000 0.334 78 R C 0.064 176.328 176.300 -0.061 0.000 1.036 78 R CA -0.615 55.446 56.100 -0.065 0.000 0.878 78 R CB 1.121 31.371 30.300 -0.083 0.000 1.067 78 R HN 0.207 nan 8.270 nan 0.000 0.457 79 R N 2.820 123.286 120.500 -0.056 0.000 2.923 79 R HA 0.514 4.855 4.340 0.000 0.000 0.252 79 R C -0.279 175.987 176.300 -0.057 0.000 1.130 79 R CA -1.138 54.941 56.100 -0.036 0.000 1.043 79 R CB 1.593 31.889 30.300 -0.007 0.000 1.205 79 R HN 0.537 nan 8.270 nan 0.000 0.495 80 I N 0.929 121.488 120.570 -0.019 0.000 2.378 80 I HA 0.172 4.342 4.170 0.000 0.000 0.291 80 I C -0.022 176.173 176.117 0.128 0.000 0.992 80 I CA -0.413 60.888 61.300 0.001 0.000 1.154 80 I CB 1.599 39.619 38.000 0.034 0.000 1.315 80 I HN 0.400 nan 8.210 nan 0.000 0.448 84 E N 0.922 121.097 120.200 -0.041 0.000 2.077 84 E HA -0.162 4.188 4.350 0.000 0.000 0.193 84 E C 1.326 177.808 176.600 -0.197 0.000 0.989 84 E CA 1.592 57.978 56.400 -0.022 0.000 0.800 84 E CB -0.057 29.734 29.700 0.152 0.000 0.746 84 E HN 0.135 nan 8.360 nan 0.000 0.452 85 F N 1.642 121.276 119.950 -0.527 0.000 2.134 85 F HA -0.187 4.340 4.527 0.000 0.000 0.299 85 F C 2.213 177.819 175.800 -0.323 0.000 1.097 85 F CA 1.471 58.942 58.000 -0.882 0.000 1.264 85 F CB -0.300 38.124 39.000 -0.960 0.000 1.001 85 F HN -0.072 nan 8.300 nan 0.000 0.479 86 A N 0.267 122.985 122.820 -0.171 0.000 1.933 86 A HA -0.210 4.110 4.320 0.000 0.000 0.218 86 A C 2.242 179.711 177.584 -0.191 0.000 1.175 86 A CA 1.885 53.846 52.037 -0.128 0.000 0.628 86 A CB -0.695 18.349 19.000 0.074 0.000 0.814 86 A HN 0.494 nan 8.150 nan 0.000 0.444 87 K N -0.608 119.686 120.400 -0.177 0.000 2.026 87 K HA -0.172 4.149 4.320 0.000 0.000 0.208 87 K C 2.354 178.850 176.600 -0.173 0.000 1.048 87 K CA 1.730 57.937 56.287 -0.132 0.000 0.929 87 K CB -0.209 32.235 32.500 -0.093 0.000 0.713 87 K HN 0.616 nan 8.250 nan 0.000 0.439 88 Q N -0.041 119.598 119.800 -0.269 0.000 2.124 88 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 88 Q C 2.143 177.962 176.000 -0.302 0.000 0.977 88 Q CA 1.371 57.011 55.803 -0.271 0.000 0.850 88 Q CB -0.130 28.424 28.738 -0.308 0.000 0.901 88 Q HN 0.338 nan 8.270 nan 0.000 0.429 89 A N 0.968 123.511 122.820 -0.461 0.000 1.969 89 A HA -0.182 4.138 4.320 0.000 0.000 0.218 89 A C 1.924 179.509 177.584 0.002 0.000 1.169 89 A CA 1.067 52.966 52.037 -0.231 0.000 0.635 89 A CB -0.227 18.567 19.000 -0.344 0.000 0.810 89 A HN 0.170 nan 8.150 nan 0.000 0.445 90 E N 0.271 120.434 120.200 -0.061 0.000 2.204 90 E HA -0.126 4.224 4.350 0.000 0.000 0.194 90 E C 1.634 178.212 176.600 -0.037 0.000 0.989 90 E CA 0.733 57.127 56.400 -0.009 0.000 0.824 90 E CB -0.095 29.590 29.700 -0.024 0.000 0.756 90 E HN 0.471 nan 8.360 nan 0.000 0.477 91 K N 0.084 120.435 120.400 -0.082 0.000 2.217 91 K HA -0.006 4.314 4.320 0.000 0.000 0.202 91 K C 2.164 178.675 176.600 -0.148 0.000 1.051 91 K CA 0.564 56.794 56.287 -0.095 0.000 0.952 91 K CB 0.101 32.544 32.500 -0.095 0.000 0.736 91 K HN 0.253 nan 8.250 nan 0.000 0.453 92 I N -0.883 119.549 120.570 -0.229 0.000 2.731 92 I HA -0.050 4.120 4.170 0.000 0.000 0.260 92 I C 0.252 175.950 176.117 -0.698 0.000 1.138 92 I CA 0.532 61.531 61.300 -0.501 0.000 1.461 92 I CB 0.245 37.821 38.000 -0.706 0.000 1.128 92 I HN -0.118 nan 8.210 nan 0.000 0.438 93 F N 2.786 122.708 119.950 -0.046 0.000 2.530 93 F HA 0.344 4.872 4.527 0.000 0.000 0.318 93 F C -2.190 173.592 175.800 -0.030 0.000 1.356 93 F CA -2.570 55.413 58.000 -0.028 0.000 1.135 93 F CB -0.262 38.726 39.000 -0.020 0.000 1.315 93 F HN -0.157 nan 8.300 nan 0.000 0.549 94 P HA 0.111 nan 4.420 nan 0.000 0.264 94 P C 0.659 177.995 177.300 0.060 0.000 1.179 94 P CA 0.949 64.072 63.100 0.039 0.000 0.763 94 P CB 0.990 32.692 31.700 0.002 0.000 0.806 98 K N 3.079 123.509 120.400 0.050 0.000 2.471 98 K HA 0.596 4.916 4.320 0.000 0.000 0.252 98 K C -1.606 175.060 176.600 0.110 0.000 0.938 98 K CA -0.839 55.487 56.287 0.065 0.000 0.796 98 K CB 2.737 35.251 32.500 0.023 0.000 1.161 98 K HN 0.695 nan 8.250 nan 0.000 0.425 99 Y N 3.313 123.628 120.300 0.026 0.000 2.308 99 Y HA 0.389 4.939 4.550 0.000 0.000 0.329 99 Y C -0.791 175.127 175.900 0.029 0.000 1.111 99 Y CA -0.770 57.354 58.100 0.040 0.000 1.179 99 Y CB 0.595 39.081 38.460 0.043 0.000 1.201 99 Y HN 0.419 nan 8.280 nan 0.000 0.483 100 I N 6.715 126.855 120.570 -0.717 0.000 2.371 100 I HA 0.154 4.324 4.170 0.000 0.000 0.282 100 I C 0.898 176.522 176.117 -0.823 0.000 1.031 100 I CA -0.287 60.700 61.300 -0.523 0.000 1.180 100 I CB 1.275 39.104 38.000 -0.285 0.000 1.336 100 I HN 0.771 nan 8.210 nan 0.000 0.467 101 E N 3.509 123.359 120.200 -0.582 0.000 2.204 101 E HA -0.220 4.130 4.350 0.000 0.000 0.194 101 E C 0.825 177.345 176.600 -0.134 0.000 0.989 101 E CA 1.174 57.420 56.400 -0.256 0.000 0.824 101 E CB 0.101 29.867 29.700 0.109 0.000 0.756 101 E HN 0.586 nan 8.360 nan 0.000 0.477 102 E N 0.709 120.827 120.200 -0.136 0.000 2.110 102 E HA -0.138 4.212 4.350 0.000 0.000 0.193 102 E C 1.853 178.411 176.600 -0.071 0.000 0.988 102 E CA 2.131 58.486 56.400 -0.075 0.000 0.804 102 E CB -0.045 29.617 29.700 -0.064 0.000 0.745 102 E HN 0.580 nan 8.360 nan 0.000 0.458 103 T N -3.201 111.286 114.554 -0.112 0.000 3.040 103 T HA 0.109 4.459 4.350 0.000 0.000 0.266 103 T C 0.475 175.131 174.700 -0.073 0.000 1.005 103 T CA 0.051 62.105 62.100 -0.078 0.000 0.906 103 T CB -0.241 68.581 68.868 -0.076 0.000 1.082 103 T HN 0.255 nan 8.240 nan 0.000 0.531 104 N N 0.676 119.299 118.700 -0.128 0.000 2.738 104 N HA -0.161 4.579 4.740 0.000 0.000 0.249 104 N C -0.807 174.701 175.510 -0.003 0.000 1.047 104 N CA 0.156 53.184 53.050 -0.035 0.000 0.707 104 N CB -1.098 37.462 38.487 0.122 0.000 0.937 104 N HN 0.395 nan 8.380 nan 0.000 0.545 105 V N 0.350 120.174 119.914 -0.149 0.000 3.019 105 V HA 0.655 4.775 4.120 0.000 0.000 0.317 105 V C 0.409 176.490 176.094 -0.021 0.000 1.094 105 V CA -0.800 61.469 62.300 -0.051 0.000 1.000 105 V CB 2.160 33.936 31.823 -0.079 0.000 1.060 105 V HN -0.005 nan 8.190 nan 0.000 0.443 106 V N 3.164 123.132 119.914 0.091 0.000 2.444 106 V HA 0.453 4.573 4.120 0.000 0.000 0.294 106 V C -0.369 175.772 176.094 0.078 0.000 1.022 106 V CA -0.396 62.009 62.300 0.176 0.000 0.850 106 V CB 1.511 33.583 31.823 0.413 0.000 0.992 106 V HN 0.582 nan 8.190 nan 0.000 0.426 107 L N 5.922 127.162 121.223 0.029 0.000 2.307 107 L HA 0.604 4.944 4.340 0.000 0.000 0.282 107 L C -0.511 176.335 176.870 -0.039 0.000 1.051 107 L CA -0.412 54.416 54.840 -0.020 0.000 0.804 107 L CB 1.545 43.584 42.059 -0.034 0.000 1.197 107 L HN 0.490 nan 8.230 nan 0.000 0.431 108 I N 2.894 123.400 120.570 -0.108 0.000 2.464 108 I HA 0.448 4.618 4.170 0.000 0.000 0.277 108 I C 0.715 176.717 176.117 -0.191 0.000 1.040 108 I CA -0.224 60.942 61.300 -0.223 0.000 1.153 108 I CB 1.197 38.911 38.000 -0.477 0.000 1.274 108 I HN 0.888 nan 8.210 nan 0.000 0.469 109 G N 5.620 114.354 108.800 -0.111 0.000 2.598 109 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 109 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 109 G C 0.100 174.965 174.900 -0.059 0.000 1.302 109 G CA 0.263 45.321 45.100 -0.070 0.000 0.903 109 G HN 0.798 nan 8.290 nan 0.000 0.575 110 D N -0.698 119.674 120.400 -0.046 0.000 2.440 110 D HA 0.184 4.824 4.640 0.000 0.000 0.216 110 D C 1.211 177.484 176.300 -0.045 0.000 1.150 110 D CA 0.277 54.252 54.000 -0.041 0.000 0.832 110 D CB 0.292 41.075 40.800 -0.029 0.000 0.992 110 D HN 0.586 nan 8.370 nan 0.000 0.502 111 K N -0.113 120.254 120.400 -0.054 0.000 2.402 111 K HA 0.207 4.527 4.320 0.000 0.000 0.203 111 K C -0.094 176.467 176.600 -0.065 0.000 1.077 111 K CA -0.004 56.252 56.287 -0.051 0.000 1.051 111 K CB 2.332 34.808 32.500 -0.041 0.000 0.907 111 K HN -0.043 nan 8.250 nan 0.000 0.554 112 V N 1.949 121.810 119.914 -0.088 0.000 2.459 112 V HA 0.395 4.515 4.120 0.000 0.000 0.295 112 V C -0.517 175.521 176.094 -0.093 0.000 1.029 112 V CA -0.966 61.273 62.300 -0.101 0.000 0.874 112 V CB 1.798 33.533 31.823 -0.147 0.000 0.985 112 V HN 0.111 nan 8.190 nan 0.000 0.438 113 R N 3.149 123.595 120.500 -0.090 0.000 2.476 113 R HA 0.753 5.093 4.340 0.000 0.000 0.305 113 R C -1.987 174.240 176.300 -0.121 0.000 0.965 113 R CA -0.390 55.658 56.100 -0.086 0.000 0.867 113 R CB 2.042 32.294 30.300 -0.079 0.000 1.176 113 R HN 0.563 nan 8.270 nan 0.000 0.447 114 V N 3.891 123.739 119.914 -0.111 0.000 2.409 114 V HA 0.422 4.542 4.120 0.000 0.000 0.291 114 V C 0.085 176.068 176.094 -0.186 0.000 1.020 114 V CA -0.583 61.577 62.300 -0.234 0.000 0.848 114 V CB 1.345 33.002 31.823 -0.277 0.000 0.990 114 V HN 0.964 nan 8.190 nan 0.000 0.430 115 S N 2.611 118.167 115.700 -0.240 0.000 2.798 115 S HA 0.432 4.902 4.470 0.000 0.000 0.312 115 S C 0.779 175.349 174.600 -0.050 0.000 1.122 115 S CA -0.200 57.940 58.200 -0.101 0.000 0.949 115 S CB 1.545 64.694 63.200 -0.087 0.000 1.235 115 S HN 0.832 nan 8.310 nan 0.000 0.552 116 E N -0.281 119.970 120.200 0.085 0.000 2.478 116 E HA 0.004 4.354 4.350 0.000 0.000 0.198 116 E C 0.939 177.674 176.600 0.226 0.000 1.046 116 E CA 0.349 56.887 56.400 0.230 0.000 0.870 116 E CB -0.296 29.511 29.700 0.178 0.000 0.818 116 E HN 0.526 nan 8.360 nan 0.000 0.527 117 I N 0.793 121.381 120.570 0.030 0.000 3.228 117 I HA 0.228 4.398 4.170 0.000 0.000 0.279 117 I C 1.255 177.269 176.117 -0.172 0.000 1.221 117 I CA 1.111 62.408 61.300 -0.005 0.000 1.458 117 I CB -0.145 37.833 38.000 -0.036 0.000 1.105 117 I HN 0.290 nan 8.210 nan 0.000 0.445 118 G N 0.150 108.615 108.800 -0.558 0.000 2.357 118 G HA2 0.096 4.056 3.960 0.000 0.000 0.289 118 G HA3 0.096 4.056 3.960 0.000 0.000 0.289 118 G C -1.255 173.190 174.900 -0.759 0.000 1.302 118 G CA -0.725 43.756 45.100 -1.032 0.000 0.936 118 G HN -0.200 nan 8.290 nan 0.000 0.513 119 V N 0.813 120.379 119.914 -0.579 0.000 2.530 119 V HA 0.565 4.686 4.120 0.000 0.000 0.282 119 V C 0.456 176.437 176.094 -0.188 0.000 1.048 119 V CA 0.085 62.194 62.300 -0.318 0.000 0.997 119 V CB 1.401 33.116 31.823 -0.181 0.000 0.987 119 V HN 0.804 nan 8.190 nan 0.000 0.477 120 E N 3.037 123.148 120.200 -0.148 0.000 2.191 120 E HA 0.664 5.014 4.350 0.000 0.000 0.263 120 E C -0.192 176.360 176.600 -0.080 0.000 0.881 120 E CA -0.044 56.295 56.400 -0.101 0.000 0.757 120 E CB 1.703 31.346 29.700 -0.094 0.000 1.147 120 E HN 0.999 nan 8.360 nan 0.000 0.414 121 G N 1.267 110.031 108.800 -0.060 0.000 2.361 121 G HA2 0.282 4.242 3.960 0.000 0.000 0.305 121 G HA3 0.282 4.242 3.960 0.000 0.000 0.305 121 G C -1.190 173.691 174.900 -0.032 0.000 1.367 121 G CA -0.341 44.730 45.100 -0.048 0.000 0.951 121 G HN 0.915 nan 8.290 nan 0.000 0.615 122 V N -2.126 117.774 119.914 -0.023 0.000 3.074 122 V HA 1.070 5.190 4.120 0.000 0.000 0.314 122 V C 0.920 177.013 176.094 -0.001 0.000 1.117 122 V CA 0.334 62.628 62.300 -0.010 0.000 1.014 122 V CB 1.126 32.944 31.823 -0.008 0.000 1.057 122 V HN 3.072 nan 8.190 nan 0.000 0.438 123 G N 2.386 111.192 108.800 0.010 0.000 2.685 123 G HA2 -0.042 3.918 3.960 0.000 0.000 0.387 123 G HA3 -0.042 3.918 3.960 0.000 0.000 0.387 123 G C -1.907 173.015 174.900 0.036 0.000 1.324 123 G CA -0.052 45.060 45.100 0.019 0.000 0.878 123 G HN 0.829 nan 8.290 nan 0.000 0.527 124 P HA -0.081 nan 4.420 nan 0.000 0.215 124 P C 2.174 179.541 177.300 0.112 0.000 1.157 124 P CA 2.219 65.362 63.100 0.071 0.000 0.874 124 P CB -0.107 31.633 31.700 0.067 0.000 0.790 125 V N 0.587 120.566 119.914 0.108 0.000 2.233 125 V HA -0.292 3.828 4.120 0.000 0.000 0.247 125 V C 2.613 178.764 176.094 0.094 0.000 1.050 125 V CA 2.485 64.868 62.300 0.139 0.000 1.010 125 V CB -1.941 29.887 31.823 0.007 0.000 0.637 125 V HN 0.129 nan 8.190 nan 0.000 0.444 126 A N -0.565 122.271 122.820 0.027 0.000 1.986 126 A HA -0.280 4.040 4.320 0.000 0.000 0.220 126 A C 2.130 179.757 177.584 0.071 0.000 1.171 126 A CA 2.245 54.293 52.037 0.018 0.000 0.640 126 A CB -0.516 18.481 19.000 -0.006 0.000 0.811 126 A HN 0.557 nan 8.150 nan 0.000 0.451 127 E N -0.943 119.310 120.200 0.088 0.000 2.158 127 E HA -0.060 4.291 4.350 0.000 0.000 0.191 127 E C 2.131 178.818 176.600 0.144 0.000 0.982 127 E CA 0.949 57.408 56.400 0.097 0.000 0.823 127 E CB -0.128 29.616 29.700 0.074 0.000 0.766 127 E HN 0.508 nan 8.360 nan 0.000 0.468 128 R N 0.422 121.040 120.500 0.197 0.000 2.092 128 R HA 0.044 4.384 4.340 0.000 0.000 0.231 128 R C 1.916 178.419 176.300 0.338 0.000 1.119 128 R CA 1.593 57.837 56.100 0.241 0.000 0.970 128 R CB -0.685 29.788 30.300 0.290 0.000 0.864 128 R HN 0.142 nan 8.270 nan 0.000 0.440 129 A N 0.772 123.832 122.820 0.400 0.000 1.877 129 A HA -0.160 4.160 4.320 0.000 0.000 0.216 129 A C 2.007 179.797 177.584 0.344 0.000 1.186 129 A CA 1.759 54.037 52.037 0.402 0.000 0.620 129 A CB -0.442 18.672 19.000 0.190 0.000 0.822 129 A HN 0.395 nan 8.150 nan 0.000 0.443 130 K N -0.963 119.568 120.400 0.219 0.000 2.063 130 K HA -0.175 4.145 4.320 0.000 0.000 0.208 130 K C 2.348 179.102 176.600 0.256 0.000 1.048 130 K CA 1.705 58.108 56.287 0.193 0.000 0.928 130 K CB -0.163 32.404 32.500 0.112 0.000 0.713 130 K HN 0.293 nan 8.250 nan 0.000 0.442 131 R N 0.811 121.441 120.500 0.218 0.000 2.081 131 R HA -0.121 4.219 4.340 0.000 0.000 0.235 131 R C 2.168 178.611 176.300 0.238 0.000 1.131 131 R CA 0.993 57.207 56.100 0.191 0.000 0.960 131 R CB -0.443 29.942 30.300 0.142 0.000 0.856 131 R HN 0.104 nan 8.270 nan 0.000 0.436 132 L N -0.507 120.901 121.223 0.307 0.000 1.994 132 L HA -0.082 4.258 4.340 0.000 0.000 0.208 132 L C 1.874 179.043 176.870 0.498 0.000 1.071 132 L CA 1.700 56.748 54.840 0.347 0.000 0.745 132 L CB -0.814 41.462 42.059 0.363 0.000 0.892 132 L HN 0.169 nan 8.230 nan 0.000 0.431 133 F N 0.651 120.874 119.950 0.455 0.000 2.091 133 F HA -0.288 4.239 4.527 0.000 0.000 0.299 133 F C 2.531 178.509 175.800 0.295 0.000 1.103 133 F CA 2.127 60.353 58.000 0.376 0.000 1.228 133 F CB -0.272 38.782 39.000 0.089 0.000 0.984 133 F HN 0.282 nan 8.300 nan 0.000 0.477 134 E N 0.557 120.942 120.200 0.308 0.000 2.077 134 E HA -0.188 4.162 4.350 0.000 0.000 0.193 134 E C 2.060 178.706 176.600 0.076 0.000 0.989 134 E CA 1.665 58.155 56.400 0.150 0.000 0.800 134 E CB -0.326 29.470 29.700 0.159 0.000 0.746 134 E HN 0.403 nan 8.360 nan 0.000 0.452 135 E N 0.119 120.399 120.200 0.135 0.000 2.023 135 E HA -0.196 4.154 4.350 0.000 0.000 0.196 135 E C 1.986 178.645 176.600 0.097 0.000 1.003 135 E CA 1.058 57.520 56.400 0.104 0.000 0.809 135 E CB -0.970 28.806 29.700 0.127 0.000 0.755 135 E HN 0.351 nan 8.360 nan 0.000 0.449 136 F N 1.847 121.794 119.950 -0.005 0.000 2.085 136 F HA -0.248 4.279 4.527 0.000 0.000 0.299 136 F C 2.208 177.914 175.800 -0.157 0.000 1.096 136 F CA 1.416 59.390 58.000 -0.044 0.000 1.227 136 F CB -0.545 38.490 39.000 0.058 0.000 0.983 136 F HN -0.051 nan 8.300 nan 0.000 0.482 137 L N -0.374 120.577 121.223 -0.453 0.000 2.265 137 L HA -0.174 4.166 4.340 0.000 0.000 0.215 137 L C 1.448 178.129 176.870 -0.316 0.000 1.117 137 L CA 0.814 55.340 54.840 -0.523 0.000 0.782 137 L CB -0.633 41.201 42.059 -0.376 0.000 0.914 137 L HN -0.002 nan 8.230 nan 0.000 0.441 138 K N 0.000 120.287 120.400 -0.189 0.000 2.780 138 K HA 0.000 4.320 4.320 0.000 0.000 0.191 138 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 138 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543