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_C 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 0.000 175.802 175.800 0.003 0.000 0.967 12 F CA 0.000 58.002 58.000 0.004 0.000 1.383 12 F CB 0.000 39.008 39.000 0.013 0.000 1.145 13 V N 1.041 121.010 119.914 0.093 0.000 2.324 13 V HA -0.324 3.796 4.120 0.000 0.000 0.250 13 V C 2.734 178.886 176.094 0.096 0.000 1.060 13 V CA 2.783 65.137 62.300 0.089 0.000 1.042 13 V CB -0.936 30.891 31.823 0.006 0.000 0.650 13 V HN 0.655 nan 8.190 nan 0.000 0.450 14 A N 0.172 123.037 122.820 0.075 0.000 1.865 14 A HA -0.220 4.100 4.320 0.000 0.000 0.217 14 A C 2.190 179.816 177.584 0.069 0.000 1.191 14 A CA 1.835 53.904 52.037 0.054 0.000 0.623 14 A CB -0.465 18.555 19.000 0.033 0.000 0.826 14 A HN 0.621 nan 8.150 nan 0.000 0.444 15 E N 0.415 120.677 120.200 0.103 0.000 2.058 15 E HA -0.184 4.166 4.350 0.000 0.000 0.194 15 E C 2.070 178.709 176.600 0.065 0.000 0.997 15 E CA 1.195 57.644 56.400 0.081 0.000 0.801 15 E CB -0.675 29.079 29.700 0.089 0.000 0.746 15 E HN 0.674 nan 8.360 nan 0.000 0.450 16 L N 0.963 122.246 121.223 0.100 0.000 2.141 16 L HA -0.149 4.191 4.340 0.000 0.000 0.209 16 L C 2.345 179.249 176.870 0.058 0.000 1.094 16 L CA 1.013 55.898 54.840 0.075 0.000 0.763 16 L CB -0.506 41.627 42.059 0.123 0.000 0.908 16 L HN 0.131 nan 8.230 nan 0.000 0.437 17 N N 0.464 119.200 118.700 0.059 0.000 2.223 17 N HA -0.244 4.496 4.740 0.000 0.000 0.185 17 N C 1.630 177.162 175.510 0.037 0.000 1.016 17 N CA 1.035 54.109 53.050 0.041 0.000 0.863 17 N CB -0.142 38.366 38.487 0.035 0.000 0.983 17 N HN 0.245 nan 8.380 nan 0.000 0.429 18 N N -0.099 118.624 118.700 0.039 0.000 2.459 18 N HA -0.066 4.674 4.740 0.000 0.000 0.181 18 N C 0.605 176.136 175.510 0.036 0.000 1.046 18 N CA 0.460 53.534 53.050 0.040 0.000 0.904 18 N CB 0.111 38.624 38.487 0.044 0.000 0.964 18 N HN 0.333 nan 8.380 nan 0.000 0.444 19 L N 1.020 122.261 121.223 0.030 0.000 2.667 19 L HA 0.272 4.612 4.340 0.000 0.000 0.232 19 L C 0.238 177.126 176.870 0.030 0.000 1.138 19 L CA -0.226 54.629 54.840 0.025 0.000 0.921 19 L CB 0.184 42.252 42.059 0.014 0.000 1.180 19 L HN 0.068 nan 8.230 nan 0.000 0.487 20 L N 0.638 121.879 121.223 0.030 0.000 2.499 20 L HA 0.138 4.478 4.340 0.000 0.000 0.273 20 L C 1.403 178.295 176.870 0.035 0.000 1.195 20 L CA 0.921 55.778 54.840 0.028 0.000 0.882 20 L CB 0.495 42.561 42.059 0.011 0.000 1.133 20 L HN 0.381 nan 8.230 nan 0.000 0.483 21 G N 1.833 110.662 108.800 0.049 0.000 2.176 21 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 21 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 21 G C 0.267 175.195 174.900 0.046 0.000 0.979 21 G CA -0.427 44.706 45.100 0.056 0.000 0.641 21 G HN 0.449 nan 8.290 nan 0.000 0.530 22 R N 0.594 121.118 120.500 0.039 0.000 2.758 22 R HA 0.618 4.958 4.340 0.000 0.000 0.265 22 R C 0.063 176.381 176.300 0.030 0.000 1.016 22 R CA -0.973 55.145 56.100 0.030 0.000 1.040 22 R CB 0.775 31.089 30.300 0.022 0.000 1.152 22 R HN 0.478 nan 8.270 nan 0.000 0.503 23 E N 1.155 121.370 120.200 0.023 0.000 2.313 23 E HA 0.322 4.672 4.350 0.000 0.000 0.276 23 E C -0.540 176.072 176.600 0.020 0.000 1.031 23 E CA -0.546 55.868 56.400 0.024 0.000 0.857 23 E CB 0.832 30.543 29.700 0.018 0.000 1.040 23 E HN 0.395 nan 8.360 nan 0.000 0.408 24 V N 0.819 120.748 119.914 0.026 0.000 3.167 24 V HA 0.533 4.653 4.120 0.000 0.000 0.310 24 V C -1.134 174.979 176.094 0.031 0.000 1.207 24 V CA -1.074 61.240 62.300 0.022 0.000 1.059 24 V CB 1.709 33.545 31.823 0.021 0.000 1.079 24 V HN 0.801 nan 8.190 nan 0.000 0.446 25 Q N 0.598 120.415 119.800 0.028 0.000 2.337 25 Q HA 0.767 5.107 4.340 0.000 0.000 0.270 25 Q C -2.050 173.963 176.000 0.022 0.000 1.043 25 Q CA -0.687 55.135 55.803 0.031 0.000 0.794 25 Q CB 2.447 31.200 28.738 0.025 0.000 1.281 25 Q HN 0.828 nan 8.270 nan 0.000 0.446 26 V N 3.949 123.882 119.914 0.032 0.000 2.407 26 V HA 0.386 4.506 4.120 0.000 0.000 0.291 26 V C -0.447 175.631 176.094 -0.027 0.000 1.018 26 V CA -0.803 61.501 62.300 0.006 0.000 0.842 26 V CB 1.601 33.460 31.823 0.060 0.000 0.996 26 V HN 0.614 nan 8.190 nan 0.000 0.426 27 V N 6.591 126.387 119.914 -0.196 0.000 2.407 27 V HA 0.455 4.575 4.120 0.000 0.000 0.278 27 V C 0.096 176.124 176.094 -0.109 0.000 1.037 27 V CA -0.324 61.846 62.300 -0.216 0.000 0.900 27 V CB 1.329 32.835 31.823 -0.529 0.000 0.983 27 V HN 0.637 nan 8.190 nan 0.000 0.459 28 L N 3.607 124.836 121.223 0.010 0.000 2.352 28 L HA 0.434 4.774 4.340 0.000 0.000 0.269 28 L C 1.474 178.397 176.870 0.087 0.000 1.034 28 L CA -0.481 54.407 54.840 0.080 0.000 0.806 28 L CB 1.692 43.827 42.059 0.126 0.000 1.244 28 L HN 0.732 nan 8.230 nan 0.000 0.447 29 S N -0.601 115.185 115.700 0.144 0.000 2.515 29 S HA -0.122 4.348 4.470 0.000 0.000 0.231 29 S C 1.109 175.789 174.600 0.133 0.000 0.987 29 S CA 0.708 58.988 58.200 0.134 0.000 0.936 29 S CB -0.574 62.708 63.200 0.136 0.000 0.766 29 S HN 0.845 nan 8.310 nan 0.000 0.528 30 N N 1.336 120.112 118.700 0.127 0.000 2.383 30 N HA 0.194 4.934 4.740 0.000 0.000 0.192 30 N C 1.194 176.734 175.510 0.050 0.000 1.141 30 N CA 0.665 53.758 53.050 0.072 0.000 0.851 30 N CB -0.432 38.067 38.487 0.020 0.000 0.976 30 N HN 0.557 nan 8.380 nan 0.000 0.465 31 G N -0.455 108.376 108.800 0.052 0.000 2.195 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 31 G C -0.313 174.598 174.900 0.018 0.000 0.984 31 G CA 0.105 45.224 45.100 0.033 0.000 0.633 31 G HN 0.506 nan 8.290 nan 0.000 0.525 32 E N -0.392 119.828 120.200 0.034 0.000 2.318 32 E HA 0.564 4.914 4.350 0.000 0.000 0.265 32 E C -0.396 176.198 176.600 -0.010 0.000 1.069 32 E CA -0.478 55.925 56.400 0.005 0.000 0.893 32 E CB 2.187 31.945 29.700 0.095 0.000 1.076 32 E HN 0.147 nan 8.360 nan 0.000 0.414 33 V N 2.717 122.551 119.914 -0.134 0.000 2.525 33 V HA 0.253 4.373 4.120 0.000 0.000 0.299 33 V C -1.350 174.569 176.094 -0.292 0.000 1.034 33 V CA -0.796 61.436 62.300 -0.115 0.000 0.863 33 V CB 0.666 32.436 31.823 -0.087 0.000 0.999 33 V HN 0.559 nan 8.190 nan 0.000 0.423 34 Y N 3.150 123.446 120.300 -0.007 0.000 2.377 34 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 34 Y C 0.196 176.099 175.900 0.005 0.000 1.011 34 Y CA -0.508 57.598 58.100 0.009 0.000 1.093 34 Y CB 2.030 40.490 38.460 0.001 0.000 1.201 34 Y HN 0.527 nan 8.280 nan 0.000 0.455 35 K N 1.905 122.371 120.400 0.110 0.000 2.443 35 K HA 0.820 5.140 4.320 0.000 0.000 0.252 35 K C -0.750 175.904 176.600 0.089 0.000 0.933 35 K CA -0.477 55.853 56.287 0.072 0.000 0.792 35 K CB 1.714 34.228 32.500 0.024 0.000 1.185 35 K HN 0.884 nan 8.250 nan 0.000 0.425 36 G N 0.929 109.771 108.800 0.070 0.000 2.430 36 G HA2 0.231 4.191 3.960 0.000 0.000 0.300 36 G HA3 0.231 4.191 3.960 0.000 0.000 0.300 36 G C -1.669 173.257 174.900 0.044 0.000 1.330 36 G CA -0.769 44.366 45.100 0.058 0.000 0.813 36 G HN 0.376 nan 8.290 nan 0.000 0.487 37 V N 1.057 120.993 119.914 0.037 0.000 2.455 37 V HA 0.280 4.400 4.120 0.000 0.000 0.273 37 V C 0.568 176.703 176.094 0.067 0.000 1.045 37 V CA -0.400 61.929 62.300 0.047 0.000 0.976 37 V CB 1.113 32.965 31.823 0.048 0.000 0.993 37 V HN 0.662 nan 8.190 nan 0.000 0.475 38 L N 5.465 126.728 121.223 0.066 0.000 2.597 38 L HA 0.100 4.441 4.340 0.000 0.000 0.271 38 L C 0.922 177.858 176.870 0.110 0.000 1.157 38 L CA 0.820 55.704 54.840 0.073 0.000 0.928 38 L CB -0.161 41.929 42.059 0.052 0.000 1.216 38 L HN 0.744 nan 8.230 nan 0.000 0.481 39 H N 4.096 123.166 119.070 0.001 0.000 2.557 39 H HA 0.627 5.183 4.556 0.000 0.000 0.281 39 H C -0.132 175.210 175.328 0.024 0.000 0.990 39 H CA 0.608 56.660 56.048 0.005 0.000 1.278 39 H CB 0.631 30.381 29.762 -0.021 0.000 1.451 39 H HN 0.665 nan 8.280 nan 0.000 0.516 40 A N 0.038 122.855 122.820 -0.005 0.000 2.589 40 A HA 0.597 4.917 4.320 0.000 0.000 0.296 40 A C -1.793 175.812 177.584 0.036 0.000 1.062 40 A CA -0.358 51.658 52.037 -0.035 0.000 0.686 40 A CB 1.284 20.269 19.000 -0.024 0.000 1.282 40 A HN 0.080 nan 8.150 nan 0.000 0.404 41 V N 1.961 121.895 119.914 0.032 0.000 2.686 41 V HA 0.642 4.762 4.120 0.000 0.000 0.306 41 V C -0.993 175.125 176.094 0.039 0.000 1.065 41 V CA -0.705 61.628 62.300 0.055 0.000 0.894 41 V CB 1.849 33.711 31.823 0.065 0.000 1.004 41 V HN 1.121 nan 8.190 nan 0.000 0.424 42 D N 1.884 122.307 120.400 0.038 0.000 2.592 42 D HA 0.343 4.983 4.640 0.000 0.000 0.259 42 D C 0.585 176.874 176.300 -0.018 0.000 1.144 42 D CA -0.881 53.127 54.000 0.012 0.000 1.080 42 D CB 0.590 41.401 40.800 0.018 0.000 1.225 42 D HN 0.157 nan 8.370 nan 0.000 0.619 43 N N -0.598 118.077 118.700 -0.042 0.000 2.289 43 N HA -0.125 4.615 4.740 0.000 0.000 0.184 43 N C 1.078 176.502 175.510 -0.144 0.000 1.016 43 N CA 0.913 53.917 53.050 -0.077 0.000 0.872 43 N CB -0.150 38.294 38.487 -0.071 0.000 0.973 43 N HN 0.525 nan 8.380 nan 0.000 0.433 44 Q N 0.117 119.812 119.800 -0.176 0.000 2.403 44 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 44 Q C -0.219 175.568 176.000 -0.354 0.000 0.932 44 Q CA -0.202 55.375 55.803 -0.377 0.000 0.945 44 Q CB 0.514 28.979 28.738 -0.456 0.000 1.045 44 Q HN 0.037 nan 8.270 nan 0.000 0.511 45 L N 0.742 121.893 121.223 -0.119 0.000 3.898 45 L HA -0.207 4.133 4.340 0.000 0.000 0.407 45 L C -0.685 176.264 176.870 0.132 0.000 1.207 45 L CA 0.582 55.432 54.840 0.016 0.000 0.931 45 L CB -2.519 39.550 42.059 0.015 0.000 2.014 45 L HN 0.376 nan 8.230 nan 0.000 0.858 46 N N 0.692 119.478 118.700 0.142 0.000 2.508 46 N HA 0.436 5.176 4.740 0.000 0.000 0.264 46 N C 0.357 175.957 175.510 0.150 0.000 1.216 46 N CA -0.105 53.070 53.050 0.208 0.000 0.943 46 N CB 1.260 39.865 38.487 0.197 0.000 1.113 46 N HN 0.110 nan 8.380 nan 0.000 0.447 47 I N 1.435 122.089 120.570 0.141 0.000 2.569 47 I HA 0.337 4.507 4.170 0.000 0.000 0.296 47 I C -0.251 175.915 176.117 0.082 0.000 1.028 47 I CA -0.823 60.541 61.300 0.106 0.000 1.082 47 I CB 1.751 39.805 38.000 0.089 0.000 1.264 47 I HN 0.037 nan 8.210 nan 0.000 0.429 48 V N 6.396 126.351 119.914 0.069 0.000 2.407 48 V HA 0.480 4.600 4.120 0.000 0.000 0.291 48 V C 0.002 176.088 176.094 -0.012 0.000 1.018 48 V CA -0.571 61.723 62.300 -0.010 0.000 0.842 48 V CB 1.966 33.852 31.823 0.107 0.000 0.996 48 V HN 0.431 nan 8.190 nan 0.000 0.426 49 L N 3.937 125.090 121.223 -0.117 0.000 2.334 49 L HA 0.881 5.221 4.340 0.000 0.000 0.275 49 L C 0.382 177.175 176.870 -0.128 0.000 1.036 49 L CA -0.523 54.283 54.840 -0.056 0.000 0.807 49 L CB 1.799 43.837 42.059 -0.034 0.000 1.231 49 L HN 0.710 nan 8.230 nan 0.000 0.438 50 A N 1.744 124.516 122.820 -0.080 0.000 2.324 50 A HA 0.503 4.823 4.320 0.000 0.000 0.330 50 A C 0.004 177.553 177.584 -0.058 0.000 1.165 50 A CA -0.576 51.370 52.037 -0.152 0.000 0.813 50 A CB 0.572 19.441 19.000 -0.218 0.000 1.197 50 A HN 0.853 nan 8.150 nan 0.000 0.484 51 N N -0.819 117.853 118.700 -0.047 0.000 2.688 51 N HA -0.181 4.559 4.740 0.000 0.000 0.258 51 N C -0.033 175.498 175.510 0.035 0.000 1.016 51 N CA 1.189 54.237 53.050 -0.004 0.000 0.747 51 N CB -1.183 37.295 38.487 -0.014 0.000 0.895 51 N HN 1.151 nan 8.380 nan 0.000 0.543 52 A N -0.112 122.761 122.820 0.089 0.000 2.299 52 A HA 0.847 5.167 4.320 0.000 0.000 0.332 52 A C 0.482 178.203 177.584 0.230 0.000 1.131 52 A CA 0.076 52.207 52.037 0.156 0.000 0.844 52 A CB 1.413 20.531 19.000 0.196 0.000 1.251 52 A HN 0.547 nan 8.150 nan 0.000 0.486 53 S N 0.096 115.914 115.700 0.197 0.000 2.595 53 S HA 0.705 5.175 4.470 0.000 0.000 0.281 53 S C -0.641 173.941 174.600 -0.031 0.000 1.117 53 S CA -0.756 57.517 58.200 0.122 0.000 0.873 53 S CB 1.424 64.628 63.200 0.008 0.000 1.108 53 S HN 1.028 nan 8.310 nan 0.000 0.477 54 N N 0.763 119.366 118.700 -0.161 0.000 2.725 54 N HA 0.446 5.186 4.740 0.000 0.000 0.312 54 N C 0.195 175.575 175.510 -0.216 0.000 1.295 54 N CA -1.103 51.664 53.050 -0.472 0.000 0.914 54 N CB 0.122 38.230 38.487 -0.632 0.000 1.177 54 N HN 0.654 nan 8.380 nan 0.000 0.601 55 K N -1.207 119.074 120.400 -0.197 0.000 2.365 55 K HA 0.114 4.434 4.320 0.000 0.000 0.199 55 K C 0.914 177.471 176.600 -0.072 0.000 1.045 55 K CA 0.894 57.116 56.287 -0.108 0.000 0.962 55 K CB -0.175 32.272 32.500 -0.089 0.000 0.759 55 K HN 0.624 nan 8.250 nan 0.000 0.469 56 A N 0.239 123.020 122.820 -0.066 0.000 2.278 56 A HA 0.223 4.543 4.320 0.000 0.000 0.212 56 A C 1.366 178.926 177.584 -0.039 0.000 1.213 56 A CA 0.695 52.710 52.037 -0.037 0.000 0.840 56 A CB -0.380 18.611 19.000 -0.014 0.000 0.866 56 A HN 0.388 nan 8.150 nan 0.000 0.489 57 G N -0.519 108.250 108.800 -0.053 0.000 2.234 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 57 G C 0.043 174.892 174.900 -0.085 0.000 0.987 57 G CA 0.416 45.481 45.100 -0.059 0.000 0.625 57 G HN 0.645 nan 8.290 nan 0.000 0.532 58 E N 0.859 121.010 120.200 -0.082 0.000 2.413 58 E HA 0.458 4.808 4.350 0.000 0.000 0.263 58 E C 0.309 176.710 176.600 -0.331 0.000 1.015 58 E CA 0.414 56.689 56.400 -0.209 0.000 0.916 58 E CB 0.526 30.161 29.700 -0.108 0.000 0.947 58 E HN 0.392 nan 8.360 nan 0.000 0.440 59 K N 2.107 122.151 120.400 -0.593 0.000 2.318 59 K HA 0.539 4.859 4.320 0.000 0.000 0.249 59 K C -1.112 175.004 176.600 -0.807 0.000 0.942 59 K CA -0.650 55.364 56.287 -0.456 0.000 0.808 59 K CB 1.307 33.671 32.500 -0.226 0.000 1.189 59 K HN 0.289 nan 8.250 nan 0.000 0.428 60 F N 0.481 120.446 119.950 0.025 0.000 2.578 60 F HA 0.253 4.780 4.527 0.000 0.000 0.311 60 F C 1.332 177.107 175.800 -0.041 0.000 1.094 60 F CA -0.958 57.040 58.000 -0.004 0.000 0.923 60 F CB 1.493 40.488 39.000 -0.008 0.000 1.230 60 F HN 0.575 nan 8.300 nan 0.000 0.450 61 N N 1.010 119.783 118.700 0.122 0.000 2.166 61 N HA -0.063 4.677 4.740 0.000 0.000 0.186 61 N C -0.125 175.353 175.510 -0.053 0.000 1.019 61 N CA 1.099 54.160 53.050 0.020 0.000 0.856 61 N CB 0.272 38.768 38.487 0.015 0.000 0.993 61 N HN 0.411 nan 8.380 nan 0.000 0.426 62 R N 0.395 120.854 120.500 -0.068 0.000 2.584 62 R HA 0.387 4.727 4.340 0.000 0.000 0.276 62 R C -1.458 174.586 176.300 -0.426 0.000 1.046 62 R CA -0.597 55.303 56.100 -0.333 0.000 0.906 62 R CB 2.223 32.245 30.300 -0.463 0.000 1.215 62 R HN -0.177 nan 8.270 nan 0.000 0.449 63 V N 3.955 123.532 119.914 -0.562 0.000 2.444 63 V HA 0.490 4.610 4.120 0.000 0.000 0.294 63 V C -0.843 174.875 176.094 -0.626 0.000 1.022 63 V CA -0.710 61.259 62.300 -0.551 0.000 0.850 63 V CB 1.486 33.002 31.823 -0.513 0.000 0.992 63 V HN 0.515 nan 8.190 nan 0.000 0.426 64 F N 5.430 125.284 119.950 -0.160 0.000 2.334 64 F HA 0.593 5.120 4.527 0.000 0.000 0.367 64 F C 0.439 176.174 175.800 -0.108 0.000 1.115 64 F CA -0.296 57.651 58.000 -0.088 0.000 1.116 64 F CB 0.697 39.662 39.000 -0.058 0.000 1.230 64 F HN 0.260 nan 8.300 nan 0.000 0.484 68 R N 0.172 120.238 120.500 -0.723 0.000 2.152 68 R HA -0.013 4.327 4.340 0.000 0.000 0.232 68 R C 0.483 176.485 176.300 -0.498 0.000 1.117 68 R CA 2.176 57.916 56.100 -0.599 0.000 0.981 68 R CB -0.290 29.578 30.300 -0.720 0.000 0.870 68 R HN 0.508 nan 8.270 nan 0.000 0.451 69 Y N -0.365 119.873 120.300 -0.103 0.000 2.458 69 Y HA 0.243 4.793 4.550 0.000 0.000 0.256 69 Y C 0.393 176.294 175.900 0.002 0.000 1.159 69 Y CA -0.317 57.759 58.100 -0.040 0.000 1.261 69 Y CB 0.513 38.946 38.460 -0.045 0.000 1.119 69 Y HN -0.119 nan 8.280 nan 0.000 0.524 70 I N 0.292 120.924 120.570 0.104 0.000 2.352 70 I HA 0.036 4.206 4.170 0.000 0.000 0.290 70 I C 0.738 176.912 176.117 0.095 0.000 1.036 70 I CA -0.150 61.213 61.300 0.104 0.000 1.336 70 I CB 1.251 39.334 38.000 0.139 0.000 1.407 70 I HN -0.045 nan 8.210 nan 0.000 0.497 71 V N 5.561 125.509 119.914 0.056 0.000 2.331 71 V HA -0.025 4.095 4.120 0.000 0.000 0.242 71 V C 0.525 176.738 176.094 0.198 0.000 1.034 71 V CA 1.114 63.477 62.300 0.104 0.000 1.027 71 V CB -0.585 31.293 31.823 0.091 0.000 0.667 71 V HN 0.863 nan 8.190 nan 0.000 0.457 72 H N -2.042 117.082 119.070 0.091 0.000 3.003 72 H HA 0.592 5.148 4.556 0.000 0.000 0.327 72 H C -1.660 173.687 175.328 0.032 0.000 1.353 72 H CA -1.143 54.943 56.048 0.063 0.000 1.142 72 H CB 1.763 31.540 29.762 0.026 0.000 1.864 72 H HN 0.153 nan 8.280 nan 0.000 0.529 73 I N 1.908 122.533 120.570 0.091 0.000 2.465 73 I HA 0.234 4.404 4.170 0.000 0.000 0.291 73 I C -1.054 175.080 176.117 0.028 0.000 1.014 73 I CA -0.610 60.700 61.300 0.017 0.000 1.093 73 I CB 1.976 39.961 38.000 -0.025 0.000 1.267 73 I HN 0.431 nan 8.210 nan 0.000 0.431 74 D N 4.065 124.497 120.400 0.053 0.000 2.481 74 D HA 0.461 5.101 4.640 0.000 0.000 0.244 74 D C -0.838 175.463 176.300 0.003 0.000 1.057 74 D CA -0.395 53.628 54.000 0.037 0.000 0.848 74 D CB 2.372 43.229 40.800 0.094 0.000 1.388 74 D HN 0.341 nan 8.370 nan 0.000 0.475 75 S N -0.516 115.173 115.700 -0.019 0.000 2.536 75 S HA 0.497 4.967 4.470 0.000 0.000 0.287 75 S C 0.131 174.719 174.600 -0.021 0.000 1.101 75 S CA -0.625 57.564 58.200 -0.019 0.000 0.950 75 S CB 1.113 64.294 63.200 -0.031 0.000 1.056 75 S HN 0.409 nan 8.310 nan 0.000 0.481 76 T N 0.650 115.195 114.554 -0.015 0.000 3.215 76 T HA 0.429 4.779 4.350 0.000 0.000 0.271 76 T C -0.128 174.560 174.700 -0.021 0.000 1.012 76 T CA -0.423 61.666 62.100 -0.018 0.000 0.899 76 T CB -0.322 68.539 68.868 -0.011 0.000 1.089 76 T HN 0.625 nan 8.240 nan 0.000 0.552 77 E N 0.868 121.054 120.200 -0.023 0.000 2.227 77 E HA 0.488 4.839 4.350 0.000 0.000 0.268 77 E C 0.358 176.936 176.600 -0.038 0.000 0.907 77 E CA -1.072 55.313 56.400 -0.024 0.000 0.786 77 E CB 2.175 31.867 29.700 -0.014 0.000 1.191 77 E HN 0.144 nan 8.360 nan 0.000 0.411 78 R N 1.237 121.711 120.500 -0.043 0.000 2.127 78 R HA 0.024 4.364 4.340 0.000 0.000 0.219 78 R C -0.300 175.963 176.300 -0.062 0.000 1.133 78 R CA 0.407 56.467 56.100 -0.066 0.000 0.890 78 R CB -0.178 30.081 30.300 -0.068 0.000 0.804 78 R HN 0.398 nan 8.270 nan 0.000 0.443 79 R N 1.032 121.508 120.500 -0.040 0.000 1.654 79 R HA -0.114 4.226 4.340 0.000 0.000 0.396 79 R C -0.348 175.943 176.300 -0.015 0.000 1.258 79 R CA 0.526 56.618 56.100 -0.014 0.000 1.036 79 R CB -2.056 28.241 30.300 -0.004 0.000 3.126 79 R HN 0.640 nan 8.270 nan 0.000 0.490 80 I N -0.769 119.816 120.570 0.025 0.000 2.496 80 I HA 0.428 4.598 4.170 0.000 0.000 0.285 80 I C 0.347 176.578 176.117 0.190 0.000 1.080 80 I CA -0.092 61.261 61.300 0.089 0.000 1.404 80 I CB 1.197 39.291 38.000 0.157 0.000 1.403 80 I HN 0.359 nan 8.210 nan 0.000 0.539 84 E N 0.804 121.025 120.200 0.035 0.000 2.077 84 E HA -0.159 4.191 4.350 0.000 0.000 0.193 84 E C 1.312 177.919 176.600 0.012 0.000 0.989 84 E CA 1.595 58.064 56.400 0.114 0.000 0.800 84 E CB -0.018 29.862 29.700 0.301 0.000 0.746 84 E HN 0.173 nan 8.360 nan 0.000 0.452 85 F N 1.015 120.791 119.950 -0.291 0.000 2.126 85 F HA -0.192 4.335 4.527 0.000 0.000 0.299 85 F C 1.995 177.658 175.800 -0.228 0.000 1.096 85 F CA 1.550 59.129 58.000 -0.702 0.000 1.255 85 F CB -0.492 37.900 39.000 -1.012 0.000 0.997 85 F HN 0.040 nan 8.300 nan 0.000 0.479 86 A N 0.573 123.301 122.820 -0.154 0.000 1.883 86 A HA -0.247 4.073 4.320 0.000 0.000 0.217 86 A C 2.293 179.773 177.584 -0.173 0.000 1.186 86 A CA 2.078 54.043 52.037 -0.119 0.000 0.624 86 A CB -0.788 18.248 19.000 0.060 0.000 0.822 86 A HN 0.479 nan 8.150 nan 0.000 0.444 87 K N -0.666 119.655 120.400 -0.131 0.000 2.063 87 K HA -0.209 4.111 4.320 0.000 0.000 0.208 87 K C 2.337 178.861 176.600 -0.127 0.000 1.048 87 K CA 1.824 58.055 56.287 -0.093 0.000 0.928 87 K CB -0.239 32.232 32.500 -0.049 0.000 0.713 87 K HN 0.653 nan 8.250 nan 0.000 0.442 88 Q N -0.032 119.650 119.800 -0.197 0.000 2.119 88 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 88 Q C 2.145 177.985 176.000 -0.266 0.000 0.972 88 Q CA 1.201 56.885 55.803 -0.199 0.000 0.847 88 Q CB -0.105 28.533 28.738 -0.168 0.000 0.903 88 Q HN 0.325 nan 8.270 nan 0.000 0.433 89 A N 1.161 123.715 122.820 -0.443 0.000 1.972 89 A HA -0.233 4.087 4.320 0.000 0.000 0.219 89 A C 1.931 179.513 177.584 -0.004 0.000 1.169 89 A CA 1.624 53.519 52.037 -0.238 0.000 0.635 89 A CB -0.392 18.407 19.000 -0.336 0.000 0.810 89 A HN 0.308 nan 8.150 nan 0.000 0.446 90 E N 0.613 120.780 120.200 -0.054 0.000 2.160 90 E HA -0.179 4.171 4.350 0.000 0.000 0.195 90 E C 1.774 178.359 176.600 -0.025 0.000 0.991 90 E CA 1.801 58.198 56.400 -0.005 0.000 0.810 90 E CB -0.263 29.425 29.700 -0.020 0.000 0.742 90 E HN 0.635 nan 8.360 nan 0.000 0.466 91 K N -0.409 119.950 120.400 -0.068 0.000 2.288 91 K HA -0.017 4.303 4.320 0.000 0.000 0.201 91 K C 1.495 178.012 176.600 -0.139 0.000 1.048 91 K CA 0.772 57.009 56.287 -0.083 0.000 0.956 91 K CB 0.164 32.616 32.500 -0.080 0.000 0.746 91 K HN 0.216 nan 8.250 nan 0.000 0.461 92 I N -0.522 119.914 120.570 -0.223 0.000 2.927 92 I HA -0.012 4.158 4.170 0.000 0.000 0.268 92 I C 0.553 176.292 176.117 -0.629 0.000 1.153 92 I CA 0.943 61.948 61.300 -0.492 0.000 1.459 92 I CB -0.150 37.425 38.000 -0.709 0.000 1.149 92 I HN -0.063 nan 8.210 nan 0.000 0.443 93 F N 3.553 123.479 119.950 -0.041 0.000 2.530 93 F HA 0.358 4.885 4.527 0.000 0.000 0.318 93 F C -2.080 173.704 175.800 -0.027 0.000 1.356 93 F CA -2.227 55.757 58.000 -0.026 0.000 1.135 93 F CB -0.147 38.840 39.000 -0.021 0.000 1.315 93 F HN -0.110 nan 8.300 nan 0.000 0.549 94 P HA 0.107 nan 4.420 nan 0.000 0.263 94 P C 0.670 178.007 177.300 0.062 0.000 1.175 94 P CA 0.967 64.095 63.100 0.046 0.000 0.761 94 P CB 0.873 32.579 31.700 0.010 0.000 0.794 98 K N 2.966 123.388 120.400 0.036 0.000 2.507 98 K HA 0.607 4.927 4.320 0.000 0.000 0.251 98 K C -1.843 174.811 176.600 0.090 0.000 0.943 98 K CA -0.729 55.589 56.287 0.053 0.000 0.794 98 K CB 2.079 34.587 32.500 0.013 0.000 1.188 98 K HN 0.706 nan 8.250 nan 0.000 0.428 99 Y N 4.548 124.856 120.300 0.013 0.000 2.316 99 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 99 Y C -0.912 174.998 175.900 0.017 0.000 1.083 99 Y CA -0.490 57.625 58.100 0.025 0.000 1.206 99 Y CB 0.662 39.141 38.460 0.031 0.000 1.195 99 Y HN 0.496 nan 8.280 nan 0.000 0.497 100 I N 6.925 126.999 120.570 -0.826 0.000 2.405 100 I HA 0.150 4.320 4.170 0.000 0.000 0.280 100 I C 0.867 176.437 176.117 -0.912 0.000 1.027 100 I CA -0.135 60.793 61.300 -0.620 0.000 1.161 100 I CB 1.312 39.121 38.000 -0.317 0.000 1.300 100 I HN 0.785 nan 8.210 nan 0.000 0.463 101 E N 3.645 123.457 120.200 -0.647 0.000 2.153 101 E HA -0.244 4.106 4.350 0.000 0.000 0.194 101 E C 0.916 177.441 176.600 -0.125 0.000 0.988 101 E CA 1.259 57.526 56.400 -0.222 0.000 0.811 101 E CB 0.045 29.830 29.700 0.142 0.000 0.746 101 E HN 0.587 nan 8.360 nan 0.000 0.466 102 E N 0.721 120.845 120.200 -0.126 0.000 2.085 102 E HA -0.164 4.186 4.350 0.000 0.000 0.194 102 E C 1.946 178.503 176.600 -0.072 0.000 0.994 102 E CA 2.270 58.627 56.400 -0.072 0.000 0.801 102 E CB -0.158 29.503 29.700 -0.065 0.000 0.743 102 E HN 0.604 nan 8.360 nan 0.000 0.453 103 T N -3.299 111.186 114.554 -0.115 0.000 3.044 103 T HA 0.120 4.470 4.350 0.000 0.000 0.260 103 T C 0.480 175.129 174.700 -0.085 0.000 1.019 103 T CA 0.069 62.118 62.100 -0.085 0.000 0.921 103 T CB -0.194 68.621 68.868 -0.088 0.000 1.053 103 T HN 0.265 nan 8.240 nan 0.000 0.533 104 N N 0.324 118.943 118.700 -0.134 0.000 2.738 104 N HA -0.157 4.583 4.740 0.000 0.000 0.249 104 N C -0.906 174.585 175.510 -0.032 0.000 1.047 104 N CA 0.003 53.023 53.050 -0.051 0.000 0.707 104 N CB -0.993 37.542 38.487 0.080 0.000 0.937 104 N HN 0.358 nan 8.380 nan 0.000 0.545 105 V N 0.712 120.526 119.914 -0.167 0.000 3.074 105 V HA 0.617 4.737 4.120 0.000 0.000 0.314 105 V C 0.013 176.070 176.094 -0.063 0.000 1.117 105 V CA -0.718 61.529 62.300 -0.089 0.000 1.014 105 V CB 2.316 34.074 31.823 -0.110 0.000 1.057 105 V HN -0.009 nan 8.190 nan 0.000 0.438 106 V N 3.841 123.775 119.914 0.034 0.000 2.409 106 V HA 0.461 4.581 4.120 0.000 0.000 0.291 106 V C -0.383 175.728 176.094 0.028 0.000 1.020 106 V CA -0.489 61.880 62.300 0.116 0.000 0.848 106 V CB 1.530 33.555 31.823 0.337 0.000 0.990 106 V HN 0.552 nan 8.190 nan 0.000 0.430 107 L N 6.137 127.355 121.223 -0.008 0.000 2.276 107 L HA 0.582 4.922 4.340 0.000 0.000 0.286 107 L C -0.506 176.326 176.870 -0.064 0.000 1.061 107 L CA -0.285 54.527 54.840 -0.047 0.000 0.807 107 L CB 1.239 43.266 42.059 -0.054 0.000 1.177 107 L HN 0.481 nan 8.230 nan 0.000 0.429 108 I N 3.011 123.503 120.570 -0.130 0.000 2.382 108 I HA 0.481 4.651 4.170 0.000 0.000 0.285 108 I C 0.870 176.865 176.117 -0.203 0.000 1.007 108 I CA -0.219 60.936 61.300 -0.241 0.000 1.142 108 I CB 1.363 39.057 38.000 -0.510 0.000 1.289 108 I HN 0.870 nan 8.210 nan 0.000 0.453 109 G N 5.249 113.969 108.800 -0.133 0.000 2.641 109 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 109 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 109 G C 0.281 175.138 174.900 -0.071 0.000 1.315 109 G CA 0.456 45.504 45.100 -0.086 0.000 0.907 109 G HN 0.701 nan 8.290 nan 0.000 0.572 110 D N -0.417 119.950 120.400 -0.055 0.000 2.354 110 D HA 0.151 4.791 4.640 0.000 0.000 0.209 110 D C 1.914 178.183 176.300 -0.052 0.000 1.015 110 D CA 1.081 55.053 54.000 -0.047 0.000 0.867 110 D CB 0.020 40.800 40.800 -0.033 0.000 0.933 110 D HN 0.461 nan 8.370 nan 0.000 0.520 111 K N -0.727 119.635 120.400 -0.062 0.000 2.447 111 K HA 0.255 4.575 4.320 0.000 0.000 0.205 111 K C -0.687 175.867 176.600 -0.076 0.000 1.059 111 K CA -0.106 56.145 56.287 -0.061 0.000 1.065 111 K CB 2.562 35.034 32.500 -0.047 0.000 0.885 111 K HN -0.128 nan 8.250 nan 0.000 0.545 112 V N 1.680 121.532 119.914 -0.102 0.000 2.540 112 V HA 0.411 4.531 4.120 0.000 0.000 0.302 112 V C -0.696 175.327 176.094 -0.118 0.000 1.035 112 V CA -0.913 61.316 62.300 -0.120 0.000 0.873 112 V CB 1.828 33.550 31.823 -0.169 0.000 0.992 112 V HN 0.132 nan 8.190 nan 0.000 0.428 113 R N 3.349 123.779 120.500 -0.116 0.000 2.575 113 R HA 0.787 5.127 4.340 0.000 0.000 0.293 113 R C -2.095 174.106 176.300 -0.166 0.000 0.983 113 R CA -0.417 55.612 56.100 -0.118 0.000 0.887 113 R CB 2.167 32.405 30.300 -0.104 0.000 1.184 113 R HN 0.521 nan 8.270 nan 0.000 0.445 114 V N 3.967 123.772 119.914 -0.181 0.000 2.407 114 V HA 0.354 4.474 4.120 0.000 0.000 0.291 114 V C 0.070 175.972 176.094 -0.320 0.000 1.018 114 V CA -0.625 61.464 62.300 -0.352 0.000 0.842 114 V CB 1.198 32.755 31.823 -0.443 0.000 0.996 114 V HN 0.960 nan 8.190 nan 0.000 0.426 115 S N 2.813 118.304 115.700 -0.347 0.000 2.768 115 S HA 0.413 4.883 4.470 0.000 0.000 0.300 115 S C 0.940 175.425 174.600 -0.191 0.000 1.122 115 S CA -0.143 57.941 58.200 -0.193 0.000 0.995 115 S CB 1.385 64.509 63.200 -0.127 0.000 1.195 115 S HN 0.821 nan 8.310 nan 0.000 0.547 116 E N -0.221 119.978 120.200 -0.001 0.000 2.409 116 E HA -0.007 4.343 4.350 0.000 0.000 0.198 116 E C 1.206 177.925 176.600 0.199 0.000 1.024 116 E CA 0.719 57.213 56.400 0.157 0.000 0.861 116 E CB -0.459 29.337 29.700 0.160 0.000 0.788 116 E HN 0.659 nan 8.360 nan 0.000 0.521 117 I N 0.739 121.327 120.570 0.029 0.000 3.728 117 I HA 0.197 4.368 4.170 0.000 0.000 0.307 117 I C 0.991 177.084 176.117 -0.041 0.000 1.276 117 I CA 0.561 61.889 61.300 0.047 0.000 1.285 117 I CB 0.275 38.276 38.000 0.003 0.000 1.038 117 I HN 0.286 nan 8.210 nan 0.000 0.445 118 G N 0.422 108.962 108.800 -0.434 0.000 2.334 118 G HA2 -0.038 3.922 3.960 0.000 0.000 0.315 118 G HA3 -0.038 3.922 3.960 0.000 0.000 0.315 118 G C -1.001 173.469 174.900 -0.717 0.000 1.284 118 G CA -0.919 43.694 45.100 -0.812 0.000 0.985 118 G HN -0.211 nan 8.290 nan 0.000 0.504 119 V N 0.567 120.163 119.914 -0.529 0.000 2.583 119 V HA 0.582 4.702 4.120 0.000 0.000 0.287 119 V C 0.534 176.515 176.094 -0.188 0.000 1.051 119 V CA 0.120 62.224 62.300 -0.327 0.000 1.010 119 V CB 1.498 33.215 31.823 -0.178 0.000 0.988 119 V HN 0.780 nan 8.190 nan 0.000 0.478 120 E N 2.277 122.381 120.200 -0.161 0.000 2.191 120 E HA 0.654 5.004 4.350 0.000 0.000 0.263 120 E C -0.115 176.432 176.600 -0.087 0.000 0.881 120 E CA 0.048 56.382 56.400 -0.108 0.000 0.757 120 E CB 1.716 31.352 29.700 -0.108 0.000 1.147 120 E HN 1.002 nan 8.360 nan 0.000 0.414 121 G N 1.142 109.905 108.800 -0.062 0.000 2.368 121 G HA2 0.291 4.251 3.960 0.000 0.000 0.302 121 G HA3 0.291 4.251 3.960 0.000 0.000 0.302 121 G C -1.244 173.638 174.900 -0.031 0.000 1.329 121 G CA -0.300 44.770 45.100 -0.050 0.000 0.935 121 G HN 0.864 nan 8.290 nan 0.000 0.590 122 V N -2.829 117.071 119.914 -0.023 0.000 3.160 122 V HA 1.074 5.194 4.120 0.000 0.000 0.310 122 V C 0.898 176.991 176.094 -0.001 0.000 1.181 122 V CA 0.208 62.503 62.300 -0.008 0.000 1.047 122 V CB 1.051 32.870 31.823 -0.008 0.000 1.068 122 V HN 3.071 nan 8.190 nan 0.000 0.441 123 G N 1.506 110.313 108.800 0.010 0.000 0.000 123 G HA2 -0.037 3.924 3.960 0.000 0.000 0.000 123 G HA3 -0.037 3.924 3.960 0.000 0.000 0.000 123 G C -2.057 172.865 174.900 0.036 0.000 0.000 123 G CA -0.019 45.093 45.100 0.019 0.000 0.000 123 G HN 0.793 nan 8.290 nan 0.000 0.000 124 P HA -0.045 nan 4.420 nan 0.000 0.216 124 P C 2.188 179.555 177.300 0.113 0.000 1.153 124 P CA 1.845 64.987 63.100 0.071 0.000 0.858 124 P CB 0.006 31.745 31.700 0.066 0.000 0.789 125 V N 0.286 120.261 119.914 0.102 0.000 2.261 125 V HA -0.269 3.851 4.120 0.000 0.000 0.246 125 V C 2.503 178.648 176.094 0.086 0.000 1.047 125 V CA 2.358 64.733 62.300 0.125 0.000 1.015 125 V CB -1.786 30.033 31.823 -0.007 0.000 0.642 125 V HN 0.106 nan 8.190 nan 0.000 0.446 126 A N -0.572 122.264 122.820 0.027 0.000 1.940 126 A HA -0.209 4.111 4.320 0.000 0.000 0.219 126 A C 2.196 179.826 177.584 0.077 0.000 1.176 126 A CA 1.708 53.757 52.037 0.019 0.000 0.631 126 A CB -0.398 18.598 19.000 -0.006 0.000 0.814 126 A HN 0.555 nan 8.150 nan 0.000 0.446 127 E N -0.486 119.767 120.200 0.090 0.000 2.072 127 E HA -0.180 4.170 4.350 0.000 0.000 0.191 127 E C 2.188 178.877 176.600 0.149 0.000 0.985 127 E CA 1.332 57.792 56.400 0.100 0.000 0.801 127 E CB -0.331 29.416 29.700 0.079 0.000 0.750 127 E HN 0.535 nan 8.360 nan 0.000 0.452 128 R N 1.355 121.973 120.500 0.198 0.000 2.081 128 R HA -0.057 4.283 4.340 0.000 0.000 0.235 128 R C 2.101 178.617 176.300 0.359 0.000 1.131 128 R CA 1.712 57.959 56.100 0.246 0.000 0.960 128 R CB -0.757 29.707 30.300 0.274 0.000 0.856 128 R HN 0.133 nan 8.270 nan 0.000 0.436 129 A N 0.671 123.760 122.820 0.449 0.000 1.902 129 A HA -0.170 4.150 4.320 0.000 0.000 0.217 129 A C 2.143 179.941 177.584 0.358 0.000 1.181 129 A CA 1.676 53.982 52.037 0.449 0.000 0.623 129 A CB -0.572 18.554 19.000 0.210 0.000 0.818 129 A HN 0.386 nan 8.150 nan 0.000 0.443 130 K N -0.559 119.980 120.400 0.231 0.000 2.032 130 K HA -0.168 4.152 4.320 0.000 0.000 0.209 130 K C 2.369 179.120 176.600 0.252 0.000 1.048 130 K CA 1.563 57.978 56.287 0.213 0.000 0.927 130 K CB -0.191 32.388 32.500 0.133 0.000 0.712 130 K HN 0.428 nan 8.250 nan 0.000 0.441 131 R N 0.345 120.970 120.500 0.208 0.000 2.083 131 R HA -0.170 4.170 4.340 0.000 0.000 0.237 131 R C 2.416 178.847 176.300 0.217 0.000 1.137 131 R CA 1.478 57.683 56.100 0.174 0.000 0.951 131 R CB -0.406 29.971 30.300 0.128 0.000 0.851 131 R HN 0.161 nan 8.270 nan 0.000 0.434 132 L N 0.060 121.452 121.223 0.281 0.000 2.017 132 L HA -0.154 4.186 4.340 0.000 0.000 0.208 132 L C 1.997 179.167 176.870 0.500 0.000 1.073 132 L CA 1.614 56.655 54.840 0.335 0.000 0.745 132 L CB -0.573 41.694 42.059 0.346 0.000 0.894 132 L HN 0.064 nan 8.230 nan 0.000 0.432 133 F N 0.663 120.846 119.950 0.389 0.000 2.171 133 F HA -0.203 4.324 4.527 0.000 0.000 0.300 133 F C 2.295 178.249 175.800 0.256 0.000 1.090 133 F CA 1.957 60.116 58.000 0.265 0.000 1.293 133 F CB -0.256 38.706 39.000 -0.062 0.000 1.013 133 F HN 0.257 nan 8.300 nan 0.000 0.486 134 E N -0.129 120.178 120.200 0.180 0.000 2.077 134 E HA -0.214 4.136 4.350 0.000 0.000 0.193 134 E C 2.054 178.661 176.600 0.012 0.000 0.989 134 E CA 1.547 57.967 56.400 0.032 0.000 0.800 134 E CB -0.260 29.498 29.700 0.096 0.000 0.746 134 E HN 0.591 nan 8.360 nan 0.000 0.452 135 E N 0.123 120.382 120.200 0.097 0.000 2.152 135 E HA -0.138 4.212 4.350 0.000 0.000 0.192 135 E C 1.782 178.441 176.600 0.098 0.000 0.983 135 E CA 0.331 56.779 56.400 0.080 0.000 0.818 135 E CB -0.116 29.643 29.700 0.100 0.000 0.758 135 E HN 0.176 nan 8.360 nan 0.000 0.467 136 F N 1.658 121.605 119.950 -0.004 0.000 2.126 136 F HA -0.162 4.365 4.527 0.000 0.000 0.299 136 F C 1.680 177.415 175.800 -0.108 0.000 1.096 136 F CA 1.254 59.258 58.000 0.008 0.000 1.255 136 F CB -0.143 38.951 39.000 0.157 0.000 0.997 136 F HN -0.096 nan 8.300 nan 0.000 0.479 137 L N 0.570 121.603 121.223 -0.317 0.000 2.700 137 L HA -0.056 4.284 4.340 0.000 0.000 0.240 137 L C 0.847 177.558 176.870 -0.265 0.000 1.162 137 L CA 0.273 54.863 54.840 -0.417 0.000 0.874 137 L CB -1.347 40.492 42.059 -0.367 0.000 1.001 137 L HN 0.175 nan 8.230 nan 0.000 0.447 138 K N 0.000 120.286 120.400 -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 -0.117 0.000 0.838 138 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543