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 1gr7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESSVDIQGND QMQFNTNAIT VDKSXKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVPK DATA SEQUENCE LKEGEQYMFF CTFPGHSALM KGTLTLK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.771 176.600 0.286 0.000 1.382 2 E CA 0.000 56.490 56.400 0.150 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 S N -1.000 114.777 115.700 0.129 0.000 2.478 3 S HA 0.234 4.701 4.470 -0.004 0.000 0.222 3 S C 0.756 175.080 174.600 -0.461 0.000 1.008 3 S CA 1.534 59.741 58.200 0.012 0.000 0.928 3 S CB -0.323 62.838 63.200 -0.065 0.000 0.781 3 S HN 1.714 nan 8.310 nan 0.000 0.518 4 S N -0.522 114.886 115.700 -0.487 0.000 2.579 4 S HA 0.762 5.230 4.470 -0.004 0.000 0.272 4 S C -1.252 173.048 174.600 -0.501 0.000 1.141 4 S CA -0.646 57.102 58.200 -0.752 0.000 0.843 4 S CB 1.734 64.665 63.200 -0.448 0.000 1.122 4 S HN 0.276 nan 8.310 nan 0.000 0.468 5 V N 1.021 120.629 119.914 -0.510 0.000 2.888 5 V HA 0.559 4.677 4.120 -0.004 0.000 0.309 5 V C -1.984 173.942 176.094 -0.281 0.000 1.114 5 V CA -0.638 61.507 62.300 -0.260 0.000 0.940 5 V CB 2.182 33.938 31.823 -0.111 0.000 1.021 5 V HN 1.052 nan 8.190 nan 0.000 0.426 6 D N 6.265 126.550 120.400 -0.192 0.000 2.274 6 D HA 0.515 5.152 4.640 -0.004 0.000 0.239 6 D C -0.492 175.719 176.300 -0.149 0.000 1.104 6 D CA 0.010 53.909 54.000 -0.168 0.000 0.840 6 D CB 1.540 42.274 40.800 -0.109 0.000 1.100 6 D HN 0.300 nan 8.370 nan 0.000 0.477 7 I N 1.911 122.375 120.570 -0.176 0.000 2.509 7 I HA 0.255 4.422 4.170 -0.004 0.000 0.293 7 I C -0.016 176.096 176.117 -0.008 0.000 1.020 7 I CA -0.780 60.441 61.300 -0.132 0.000 1.088 7 I CB 1.734 39.543 38.000 -0.319 0.000 1.267 7 I HN 0.143 nan 8.210 nan 0.000 0.430 8 Q N 3.110 122.956 119.800 0.076 0.000 2.337 8 Q HA 0.715 5.053 4.340 -0.004 0.000 0.266 8 Q C 0.016 176.119 176.000 0.172 0.000 1.023 8 Q CA -0.532 55.334 55.803 0.106 0.000 0.829 8 Q CB 2.569 31.347 28.738 0.066 0.000 1.306 8 Q HN 0.839 nan 8.270 nan 0.000 0.449 9 G N 1.731 110.583 108.800 0.086 0.000 2.478 9 G HA2 0.523 4.481 3.960 -0.004 0.000 0.317 9 G HA3 0.523 4.481 3.960 -0.004 0.000 0.317 9 G C -0.905 173.804 174.900 -0.318 0.000 1.259 9 G CA -0.510 44.484 45.100 -0.176 0.000 0.933 9 G HN 0.627 nan 8.290 nan 0.000 0.478 10 N N 0.323 118.862 118.700 -0.268 0.000 2.813 10 N HA 0.329 5.066 4.740 -0.004 0.000 0.320 10 N C 0.038 175.555 175.510 0.013 0.000 1.315 10 N CA -0.980 52.003 53.050 -0.113 0.000 0.871 10 N CB 0.966 39.437 38.487 -0.026 0.000 1.241 10 N HN 0.118 nan 8.380 nan 0.000 0.602 11 D N -0.928 119.527 120.400 0.091 0.000 2.363 11 D HA -0.037 4.601 4.640 -0.004 0.000 0.226 11 D C 0.304 176.609 176.300 0.008 0.000 1.020 11 D CA 0.773 54.827 54.000 0.089 0.000 0.892 11 D CB -0.026 40.825 40.800 0.086 0.000 0.900 11 D HN 0.537 nan 8.370 nan 0.000 0.531 12 Q N -0.288 119.498 119.800 -0.025 0.000 2.247 12 Q HA 0.192 4.530 4.340 -0.004 0.000 0.205 12 Q C 0.393 176.323 176.000 -0.118 0.000 0.896 12 Q CA -0.273 55.497 55.803 -0.055 0.000 0.950 12 Q CB 0.132 28.846 28.738 -0.041 0.000 1.054 12 Q HN 0.155 nan 8.270 nan 0.000 0.482 13 M N 0.855 120.354 119.600 -0.168 0.000 2.360 13 M HA -0.289 4.189 4.480 -0.004 0.000 0.202 13 M C -1.398 174.688 176.300 -0.356 0.000 0.390 13 M CA 0.915 56.018 55.300 -0.329 0.000 0.470 13 M CB -0.625 31.773 32.600 -0.338 0.000 1.637 13 M HN 0.203 nan 8.290 nan 0.000 0.885 14 Q N -0.622 118.969 119.800 -0.349 0.000 2.416 14 Q HA 0.604 4.942 4.340 -0.004 0.000 0.281 14 Q C -0.945 174.869 176.000 -0.309 0.000 1.067 14 Q CA -0.821 54.807 55.803 -0.291 0.000 0.809 14 Q CB 1.764 30.437 28.738 -0.107 0.000 1.418 14 Q HN 0.340 nan 8.270 nan 0.000 0.411 15 F N 1.343 121.249 119.950 -0.073 0.000 2.375 15 F HA 0.104 4.629 4.527 -0.003 0.000 0.313 15 F C 1.916 177.734 175.800 0.030 0.000 1.176 15 F CA -0.457 57.543 58.000 -0.000 0.000 1.142 15 F CB 0.590 39.700 39.000 0.183 0.000 1.275 15 F HN 0.664 nan 8.300 nan 0.000 0.544 16 N N -0.571 118.284 118.700 0.258 0.000 2.396 16 N HA -0.088 4.649 4.740 -0.004 0.000 0.180 16 N C 0.351 175.955 175.510 0.156 0.000 1.028 16 N CA 0.749 53.886 53.050 0.146 0.000 0.893 16 N CB -0.086 38.457 38.487 0.093 0.000 0.967 16 N HN 0.529 nan 8.380 nan 0.000 0.440 17 T N -0.640 114.046 114.554 0.220 0.000 2.906 17 T HA 0.403 4.751 4.350 -0.004 0.000 0.295 17 T C -0.593 174.320 174.700 0.354 0.000 1.075 17 T CA -0.742 61.490 62.100 0.221 0.000 1.005 17 T CB 1.373 70.335 68.868 0.156 0.000 1.136 17 T HN 0.119 nan 8.240 nan 0.000 0.498 18 N N 0.977 119.847 118.700 0.284 0.000 2.187 18 N HA 0.521 5.258 4.740 -0.004 0.000 0.212 18 N C -0.613 175.066 175.510 0.281 0.000 1.152 18 N CA -0.359 52.845 53.050 0.256 0.000 0.872 18 N CB 1.101 39.658 38.487 0.116 0.000 1.025 18 N HN 0.662 nan 8.380 nan 0.000 0.514 19 A N 0.856 123.886 122.820 0.350 0.000 2.517 19 A HA 0.656 4.974 4.320 -0.004 0.000 0.297 19 A C -1.435 176.309 177.584 0.267 0.000 1.050 19 A CA -0.439 51.785 52.037 0.312 0.000 0.694 19 A CB 1.156 20.258 19.000 0.170 0.000 1.277 19 A HN 0.066 nan 8.150 nan 0.000 0.400 20 I N 1.403 122.130 120.570 0.262 0.000 2.545 20 I HA 0.474 4.641 4.170 -0.004 0.000 0.292 20 I C -0.406 175.754 176.117 0.072 0.000 1.040 20 I CA -0.402 60.971 61.300 0.122 0.000 1.068 20 I CB 2.795 40.825 38.000 0.050 0.000 1.251 20 I HN 0.594 nan 8.210 nan 0.000 0.424 21 T N 5.128 119.694 114.554 0.020 0.000 2.792 21 T HA 0.483 4.831 4.350 -0.004 0.000 0.280 21 T C -0.396 174.230 174.700 -0.123 0.000 0.990 21 T CA -0.447 61.641 62.100 -0.020 0.000 0.960 21 T CB 1.802 70.681 68.868 0.018 0.000 0.939 21 T HN 0.143 nan 8.240 nan 0.000 0.439 22 V N 3.325 123.110 119.914 -0.215 0.000 2.435 22 V HA 0.295 4.413 4.120 -0.004 0.000 0.290 22 V C 0.160 176.181 176.094 -0.122 0.000 1.030 22 V CA -0.913 61.172 62.300 -0.359 0.000 0.881 22 V CB 1.710 33.206 31.823 -0.546 0.000 0.983 22 V HN 0.815 nan 8.190 nan 0.000 0.445 23 D N 4.115 124.491 120.400 -0.041 0.000 2.358 23 D HA 0.106 4.744 4.640 -0.004 0.000 0.258 23 D C 1.187 177.483 176.300 -0.007 0.000 1.223 23 D CA -0.030 53.969 54.000 -0.002 0.000 0.886 23 D CB 1.092 41.909 40.800 0.029 0.000 1.120 23 D HN 0.520 nan 8.370 nan 0.000 0.482 24 K N 1.653 122.050 120.400 -0.004 0.000 2.286 24 K HA -0.099 4.218 4.320 -0.004 0.000 0.203 24 K C 1.240 177.844 176.600 0.007 0.000 1.045 24 K CA 0.508 56.797 56.287 0.003 0.000 0.935 24 K CB -0.215 32.292 32.500 0.012 0.000 0.737 24 K HN 0.464 nan 8.250 nan 0.000 0.460 28 Q N -0.306 119.456 119.800 -0.063 0.000 2.456 28 Q HA 0.557 4.895 4.340 -0.004 0.000 0.283 28 Q C -1.800 174.108 176.000 -0.153 0.000 1.084 28 Q CA -0.830 54.896 55.803 -0.129 0.000 0.801 28 Q CB 2.833 31.492 28.738 -0.131 0.000 1.434 28 Q HN 0.040 nan 8.270 nan 0.000 0.419 29 F N 0.091 119.718 119.950 -0.539 0.000 2.556 29 F HA 0.543 5.067 4.527 -0.004 0.000 0.314 29 F C -1.092 174.347 175.800 -0.603 0.000 1.106 29 F CA -0.275 57.380 58.000 -0.576 0.000 0.911 29 F CB 2.145 40.727 39.000 -0.697 0.000 1.190 29 F HN 0.348 nan 8.300 nan 0.000 0.448 30 T N 5.213 119.162 114.554 -1.009 0.000 2.824 30 T HA 0.537 4.885 4.350 -0.004 0.000 0.282 30 T C -1.149 173.067 174.700 -0.806 0.000 0.993 30 T CA -0.539 61.150 62.100 -0.684 0.000 0.967 30 T CB 1.622 70.207 68.868 -0.471 0.000 0.960 30 T HN 0.319 nan 8.240 nan 0.000 0.441 31 V N 5.016 124.594 119.914 -0.560 0.000 2.370 31 V HA 0.408 4.526 4.120 -0.004 0.000 0.283 31 V C -0.258 175.564 176.094 -0.454 0.000 1.023 31 V CA -1.007 60.908 62.300 -0.640 0.000 0.857 31 V CB 1.313 32.493 31.823 -1.071 0.000 0.985 31 V HN 0.765 nan 8.190 nan 0.000 0.443 32 N N 4.561 123.032 118.700 -0.382 0.000 2.437 32 N HA 0.471 5.208 4.740 -0.004 0.000 0.259 32 N C -0.908 174.478 175.510 -0.206 0.000 0.983 32 N CA -0.420 52.484 53.050 -0.243 0.000 0.937 32 N CB 2.387 40.761 38.487 -0.188 0.000 1.122 32 N HN 0.519 nan 8.380 nan 0.000 0.499 33 L N 2.102 123.249 121.223 -0.127 0.000 2.307 33 L HA 0.550 4.888 4.340 -0.004 0.000 0.284 33 L C -0.033 176.863 176.870 0.044 0.000 1.023 33 L CA -0.257 54.561 54.840 -0.037 0.000 0.810 33 L CB 1.200 43.282 42.059 0.038 0.000 1.231 33 L HN 0.567 nan 8.230 nan 0.000 0.423 34 S N 2.625 118.371 115.700 0.077 0.000 2.671 34 S HA 0.580 5.048 4.470 -0.004 0.000 0.299 34 S C -0.897 173.821 174.600 0.196 0.000 1.116 34 S CA -0.672 57.598 58.200 0.117 0.000 0.912 34 S CB 1.498 64.741 63.200 0.072 0.000 1.130 34 S HN 0.767 nan 8.310 nan 0.000 0.501 35 H N 1.761 120.895 119.070 0.106 0.000 2.716 35 H HA 0.504 5.058 4.556 -0.004 0.000 0.260 35 H C -3.012 172.364 175.328 0.080 0.000 1.280 35 H CA -2.013 54.112 56.048 0.129 0.000 1.506 35 H CB 0.859 30.697 29.762 0.127 0.000 1.514 35 H HN 0.420 nan 8.280 nan 0.000 0.502 36 P HA 0.350 nan 4.420 nan 0.000 0.273 36 P C 0.519 177.983 177.300 0.273 0.000 1.250 36 P CA 0.730 63.947 63.100 0.195 0.000 0.793 36 P CB 1.016 32.782 31.700 0.111 0.000 1.011 37 G N 0.988 109.878 108.800 0.149 0.000 2.466 37 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.316 37 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.316 37 G C -0.130 174.800 174.900 0.051 0.000 1.270 37 G CA -0.026 45.150 45.100 0.126 0.000 0.982 37 G HN 0.504 nan 8.290 nan 0.000 0.506 38 N N -0.952 117.760 118.700 0.020 0.000 2.145 38 N HA 0.301 5.038 4.740 -0.004 0.000 0.219 38 N C 0.378 175.849 175.510 -0.065 0.000 1.266 38 N CA -0.265 52.769 53.050 -0.026 0.000 0.902 38 N CB 0.831 39.314 38.487 -0.006 0.000 1.078 38 N HN 0.446 nan 8.380 nan 0.000 0.513 39 L N 2.260 123.436 121.223 -0.077 0.000 2.350 39 L HA 0.470 4.807 4.340 -0.004 0.000 0.275 39 L C -2.086 174.669 176.870 -0.191 0.000 1.099 39 L CA -1.810 52.973 54.840 -0.095 0.000 0.808 39 L CB 0.721 42.748 42.059 -0.053 0.000 1.149 39 L HN -0.118 nan 8.230 nan 0.000 0.442 40 P HA 0.108 nan 4.420 nan 0.000 0.276 40 P C -0.259 176.967 177.300 -0.123 0.000 1.261 40 P CA -0.723 62.301 63.100 -0.127 0.000 0.800 40 P CB 0.545 32.213 31.700 -0.053 0.000 1.066 41 K N 1.155 121.511 120.400 -0.073 0.000 2.280 41 K HA -0.165 4.152 4.320 -0.004 0.000 0.202 41 K C 0.905 177.568 176.600 0.105 0.000 1.047 41 K CA 1.780 58.061 56.287 -0.010 0.000 0.942 41 K CB -0.769 31.766 32.500 0.059 0.000 0.739 41 K HN 0.273 nan 8.250 nan 0.000 0.457 42 N N 0.528 119.303 118.700 0.125 0.000 2.467 42 N HA -0.062 4.675 4.740 -0.004 0.000 0.184 42 N C 1.143 176.828 175.510 0.292 0.000 1.106 42 N CA 0.651 53.848 53.050 0.246 0.000 0.892 42 N CB 0.351 38.929 38.487 0.151 0.000 0.969 42 N HN 0.149 nan 8.380 nan 0.000 0.454 43 V N -1.010 118.961 119.914 0.095 0.000 3.219 43 V HA 0.300 4.418 4.120 -0.004 0.000 0.240 43 V C 0.488 176.428 176.094 -0.257 0.000 1.222 43 V CA 0.536 62.858 62.300 0.037 0.000 1.181 43 V CB 0.069 31.901 31.823 0.015 0.000 0.941 43 V HN 0.308 nan 8.190 nan 0.000 0.471 44 M N 1.234 120.595 119.600 -0.399 0.000 3.731 44 M HA 0.555 5.032 4.480 -0.004 0.000 0.442 44 M C 0.145 176.079 176.300 -0.611 0.000 1.776 44 M CA -0.461 54.558 55.300 -0.468 0.000 0.646 44 M CB 0.282 32.783 32.600 -0.166 0.000 1.439 44 M HN 0.139 nan 8.290 nan 0.000 0.523 45 G N 0.890 109.197 108.800 -0.822 0.000 2.442 45 G HA2 0.447 4.404 3.960 -0.004 0.000 0.249 45 G HA3 0.447 4.404 3.960 -0.004 0.000 0.249 45 G C -0.916 173.810 174.900 -0.291 0.000 1.263 45 G CA -0.065 44.825 45.100 -0.351 0.000 0.846 45 G HN 0.626 nan 8.290 nan 0.000 0.555 46 H N 0.757 119.969 119.070 0.238 0.000 2.679 46 H HA 0.366 4.919 4.556 -0.004 0.000 0.360 46 H C -0.207 175.319 175.328 0.331 0.000 1.105 46 H CA -0.896 55.306 56.048 0.256 0.000 1.196 46 H CB 2.249 32.095 29.762 0.140 0.000 1.636 46 H HN 0.691 nan 8.280 nan 0.000 0.531 47 N N 0.525 119.534 118.700 0.514 0.000 2.469 47 N HA 0.258 4.996 4.740 -0.004 0.000 0.286 47 N C -1.406 174.444 175.510 0.567 0.000 1.275 47 N CA -0.972 52.358 53.050 0.465 0.000 0.790 47 N CB 1.758 40.469 38.487 0.374 0.000 1.446 47 N HN 0.611 nan 8.380 nan 0.000 0.501 48 W N 0.814 122.267 121.300 0.255 0.000 2.538 48 W HA 0.692 5.350 4.660 -0.003 0.000 0.322 48 W C -1.870 174.673 176.519 0.039 0.000 1.028 48 W CA -0.545 56.884 57.345 0.140 0.000 1.228 48 W CB 1.121 30.567 29.460 -0.023 0.000 1.356 48 W HN 0.335 nan 8.180 nan 0.000 0.452 49 V N 7.627 127.207 119.914 -0.558 0.000 2.638 49 V HA 0.496 4.613 4.120 -0.004 0.000 0.306 49 V C -1.147 174.227 176.094 -1.200 0.000 1.052 49 V CA -1.004 60.886 62.300 -0.683 0.000 0.885 49 V CB 1.518 32.961 31.823 -0.634 0.000 0.999 49 V HN 0.426 nan 8.190 nan 0.000 0.424 50 L N 4.725 125.465 121.223 -0.805 0.000 2.362 50 L HA 0.946 5.284 4.340 -0.004 0.000 0.275 50 L C -0.060 176.672 176.870 -0.230 0.000 0.998 50 L CA 0.450 54.923 54.840 -0.613 0.000 0.820 50 L CB 1.960 43.653 42.059 -0.610 0.000 1.270 50 L HN 0.929 nan 8.230 nan 0.000 0.415 51 S N 1.032 116.746 115.700 0.024 0.000 2.625 51 S HA 0.699 5.167 4.470 -0.004 0.000 0.271 51 S C -0.359 174.406 174.600 0.274 0.000 1.161 51 S CA -0.187 58.115 58.200 0.170 0.000 0.820 51 S CB 1.046 64.398 63.200 0.254 0.000 1.137 51 S HN 0.906 nan 8.310 nan 0.000 0.470 52 T N -0.903 113.789 114.554 0.231 0.000 2.856 52 T HA 0.531 4.879 4.350 -0.004 0.000 0.306 52 T C 1.691 176.414 174.700 0.038 0.000 1.062 52 T CA -0.140 62.014 62.100 0.090 0.000 1.083 52 T CB 0.318 69.168 68.868 -0.029 0.000 0.984 52 T HN 1.395 nan 8.240 nan 0.000 0.542 53 A N 2.031 124.822 122.820 -0.048 0.000 1.908 53 A HA 0.082 4.399 4.320 -0.004 0.000 0.218 53 A C 2.707 180.254 177.584 -0.062 0.000 1.181 53 A CA 2.042 54.048 52.037 -0.052 0.000 0.627 53 A CB -1.587 17.365 19.000 -0.080 0.000 0.818 53 A HN 1.347 nan 8.150 nan 0.000 0.445 54 A N -0.567 122.215 122.820 -0.063 0.000 1.978 54 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 54 A C 1.644 179.203 177.584 -0.042 0.000 1.170 54 A CA 1.941 53.946 52.037 -0.053 0.000 0.636 54 A CB -0.409 18.563 19.000 -0.047 0.000 0.810 54 A HN 0.454 nan 8.150 nan 0.000 0.448 55 D N -1.460 118.929 120.400 -0.020 0.000 2.354 55 D HA 0.039 4.676 4.640 -0.004 0.000 0.209 55 D C 1.705 177.989 176.300 -0.028 0.000 1.015 55 D CA 0.505 54.502 54.000 -0.004 0.000 0.867 55 D CB -0.094 40.730 40.800 0.040 0.000 0.933 55 D HN 0.571 nan 8.370 nan 0.000 0.520 56 M N 0.441 119.989 119.600 -0.087 0.000 2.082 56 M HA -0.308 4.170 4.480 -0.004 0.000 0.258 56 M C 2.092 178.202 176.300 -0.317 0.000 1.069 56 M CA 1.676 56.797 55.300 -0.298 0.000 1.102 56 M CB 0.142 32.465 32.600 -0.462 0.000 1.336 56 M HN -0.186 nan 8.290 nan 0.000 0.404 57 Q N 0.263 119.938 119.800 -0.208 0.000 2.061 57 Q HA -0.102 4.235 4.340 -0.004 0.000 0.204 57 Q C 1.926 177.859 176.000 -0.111 0.000 0.984 57 Q CA 2.572 58.278 55.803 -0.162 0.000 0.846 57 Q CB -1.118 27.552 28.738 -0.113 0.000 0.902 57 Q HN 0.669 nan 8.270 nan 0.000 0.421 58 G N -0.673 108.083 108.800 -0.073 0.000 2.418 58 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.217 58 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.217 58 G C 1.456 176.346 174.900 -0.017 0.000 1.158 58 G CA 1.050 46.128 45.100 -0.037 0.000 0.771 58 G HN 0.315 nan 8.290 nan 0.000 0.545 59 V N 0.463 120.376 119.914 -0.001 0.000 2.343 59 V HA -0.159 3.959 4.120 -0.004 0.000 0.247 59 V C 2.996 179.126 176.094 0.059 0.000 1.051 59 V CA 1.444 63.784 62.300 0.066 0.000 1.036 59 V CB -0.369 31.573 31.823 0.199 0.000 0.654 59 V HN 0.247 nan 8.190 nan 0.000 0.451 60 V N -0.221 119.676 119.914 -0.027 0.000 2.307 60 V HA -0.245 3.872 4.120 -0.004 0.000 0.245 60 V C 2.580 178.664 176.094 -0.018 0.000 1.045 60 V CA 2.584 64.868 62.300 -0.028 0.000 1.024 60 V CB -0.893 30.841 31.823 -0.148 0.000 0.651 60 V HN 0.596 nan 8.190 nan 0.000 0.449 61 T N -0.303 114.229 114.554 -0.036 0.000 2.708 61 T HA -0.191 4.157 4.350 -0.004 0.000 0.266 61 T C 1.670 176.367 174.700 -0.006 0.000 1.037 61 T CA 1.775 63.858 62.100 -0.027 0.000 1.146 61 T CB -0.363 68.485 68.868 -0.034 0.000 0.865 61 T HN 0.452 nan 8.240 nan 0.000 0.435 62 D N 0.658 121.060 120.400 0.003 0.000 2.144 62 D HA 0.012 4.649 4.640 -0.004 0.000 0.200 62 D C 2.349 178.665 176.300 0.028 0.000 0.978 62 D CA 1.024 55.031 54.000 0.011 0.000 0.833 62 D CB -0.726 40.080 40.800 0.009 0.000 0.961 62 D HN 0.468 nan 8.370 nan 0.000 0.470 63 G N 1.076 109.906 108.800 0.050 0.000 2.418 63 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.217 63 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.217 63 G C 1.563 176.552 174.900 0.149 0.000 1.158 63 G CA 0.758 45.912 45.100 0.090 0.000 0.771 63 G HN 0.238 nan 8.290 nan 0.000 0.545 64 M N 1.026 120.680 119.600 0.090 0.000 2.149 64 M HA -0.017 4.461 4.480 -0.004 0.000 0.261 64 M C 2.499 178.866 176.300 0.111 0.000 1.064 64 M CA 1.896 57.235 55.300 0.065 0.000 1.102 64 M CB -0.082 32.495 32.600 -0.039 0.000 1.369 64 M HN 0.250 nan 8.290 nan 0.000 0.408 65 A N -1.059 121.795 122.820 0.056 0.000 2.206 65 A HA 0.028 4.346 4.320 -0.004 0.000 0.211 65 A C 1.939 179.531 177.584 0.013 0.000 1.158 65 A CA 1.259 53.313 52.037 0.028 0.000 0.761 65 A CB -0.407 18.598 19.000 0.007 0.000 0.801 65 A HN 0.590 nan 8.150 nan 0.000 0.473 66 S N -0.961 114.748 115.700 0.015 0.000 2.501 66 S HA 0.410 4.878 4.470 -0.004 0.000 0.220 66 S C 1.091 175.596 174.600 -0.158 0.000 0.997 66 S CA 0.692 58.860 58.200 -0.054 0.000 0.919 66 S CB -0.171 62.999 63.200 -0.049 0.000 0.778 66 S HN 1.603 nan 8.310 nan 0.000 0.523 67 G N 1.065 109.708 108.800 -0.262 0.000 2.746 67 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.685 67 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.685 67 G C 0.132 174.396 174.900 -1.060 0.000 1.350 67 G CA -0.247 44.539 45.100 -0.524 0.000 0.837 67 G HN 0.295 nan 8.290 nan 0.000 0.564 68 L N 0.387 121.077 121.223 -0.888 0.000 2.042 68 L HA 0.011 4.348 4.340 -0.004 0.000 0.210 68 L C 2.665 179.344 176.870 -0.318 0.000 1.076 68 L CA 3.168 57.630 54.840 -0.631 0.000 0.749 68 L CB -0.509 41.445 42.059 -0.175 0.000 0.893 68 L HN 0.859 nan 8.230 nan 0.000 0.432 69 D N -1.366 118.899 120.400 -0.225 0.000 2.310 69 D HA -0.187 4.450 4.640 -0.004 0.000 0.212 69 D C 1.107 177.342 176.300 -0.109 0.000 0.965 69 D CA 0.881 54.809 54.000 -0.120 0.000 0.879 69 D CB -0.278 40.473 40.800 -0.081 0.000 0.921 69 D HN 0.308 nan 8.370 nan 0.000 0.510 70 K N 0.648 120.948 120.400 -0.167 0.000 2.446 70 K HA 0.053 4.371 4.320 -0.004 0.000 0.203 70 K C -0.167 176.372 176.600 -0.102 0.000 1.027 70 K CA -0.207 56.012 56.287 -0.113 0.000 1.166 70 K CB 0.161 32.593 32.500 -0.112 0.000 0.869 70 K HN 0.014 nan 8.250 nan 0.000 0.504 71 D N 0.446 120.779 120.400 -0.111 0.000 2.837 71 D HA -0.218 4.419 4.640 -0.004 0.000 0.230 71 D C -0.712 175.639 176.300 0.085 0.000 1.152 71 D CA 0.589 54.600 54.000 0.017 0.000 0.736 71 D CB -1.590 39.266 40.800 0.094 0.000 1.084 71 D HN 0.334 nan 8.370 nan 0.000 0.429 72 Y N -2.514 117.785 120.300 -0.001 0.000 3.305 72 Y HA -0.271 4.276 4.550 -0.004 0.000 0.212 72 Y C 0.473 176.362 175.900 -0.018 0.000 1.248 72 Y CA 0.630 58.714 58.100 -0.027 0.000 1.359 72 Y CB -1.550 36.884 38.460 -0.043 0.000 1.407 72 Y HN 0.339 nan 8.280 nan 0.000 0.572 73 L N 0.113 121.352 121.223 0.025 0.000 2.436 73 L HA 0.344 4.681 4.340 -0.004 0.000 0.268 73 L C 0.211 177.055 176.870 -0.043 0.000 0.974 73 L CA -1.132 53.693 54.840 -0.026 0.000 0.826 73 L CB 2.056 44.021 42.059 -0.157 0.000 1.291 73 L HN 0.028 nan 8.230 nan 0.000 0.406 74 K N 4.138 124.525 120.400 -0.021 0.000 2.436 74 K HA 0.162 4.479 4.320 -0.004 0.000 0.282 74 K C -2.281 174.300 176.600 -0.031 0.000 1.044 74 K CA -1.149 55.127 56.287 -0.020 0.000 1.028 74 K CB 0.646 33.143 32.500 -0.005 0.000 0.919 74 K HN 0.168 nan 8.250 nan 0.000 0.474 75 P HA -0.031 nan 4.420 nan 0.000 0.265 75 P C -1.130 176.171 177.300 0.001 0.000 1.193 75 P CA 0.389 63.480 63.100 -0.013 0.000 0.765 75 P CB 0.412 32.108 31.700 -0.007 0.000 0.823 76 D N -0.587 119.822 120.400 0.015 0.000 2.870 76 D HA -0.169 4.469 4.640 -0.004 0.000 0.228 76 D C -0.141 176.171 176.300 0.020 0.000 1.147 76 D CA 0.914 54.930 54.000 0.026 0.000 0.757 76 D CB -1.206 39.607 40.800 0.023 0.000 1.091 76 D HN 0.450 nan 8.370 nan 0.000 0.429 77 D N 0.674 121.081 120.400 0.011 0.000 2.358 77 D HA 0.088 4.725 4.640 -0.004 0.000 0.258 77 D C 1.326 177.642 176.300 0.028 0.000 1.223 77 D CA 0.428 54.437 54.000 0.015 0.000 0.886 77 D CB 0.844 41.648 40.800 0.007 0.000 1.120 77 D HN 0.151 nan 8.370 nan 0.000 0.482 78 S N 3.716 119.433 115.700 0.028 0.000 2.515 78 S HA -0.064 4.403 4.470 -0.004 0.000 0.231 78 S C 1.504 176.126 174.600 0.037 0.000 0.987 78 S CA 0.254 58.473 58.200 0.032 0.000 0.936 78 S CB 0.069 63.285 63.200 0.028 0.000 0.766 78 S HN 0.493 nan 8.310 nan 0.000 0.528 79 R N 0.671 121.194 120.500 0.039 0.000 2.275 79 R HA 0.218 4.556 4.340 -0.004 0.000 0.199 79 R C -0.246 176.088 176.300 0.055 0.000 0.989 79 R CA 0.189 56.319 56.100 0.050 0.000 1.016 79 R CB -0.108 30.223 30.300 0.053 0.000 0.918 79 R HN 0.273 nan 8.270 nan 0.000 0.473 80 V N 1.928 121.869 119.914 0.045 0.000 2.408 80 V HA 0.064 4.181 4.120 -0.004 0.000 0.267 80 V C 1.393 177.497 176.094 0.016 0.000 1.047 80 V CA 0.060 62.380 62.300 0.032 0.000 0.937 80 V CB 1.195 33.040 31.823 0.037 0.000 0.999 80 V HN 0.186 nan 8.190 nan 0.000 0.472 81 I N 3.594 124.135 120.570 -0.048 0.000 2.333 81 I HA 0.184 4.352 4.170 -0.004 0.000 0.246 81 I C 1.078 177.106 176.117 -0.148 0.000 1.106 81 I CA 1.229 62.460 61.300 -0.116 0.000 1.411 81 I CB 0.121 37.989 38.000 -0.221 0.000 1.082 81 I HN 0.720 nan 8.210 nan 0.000 0.420 82 A N -0.242 122.491 122.820 -0.145 0.000 2.608 82 A HA 0.679 4.997 4.320 -0.004 0.000 0.292 82 A C -1.396 176.253 177.584 0.109 0.000 1.066 82 A CA -0.468 51.543 52.037 -0.043 0.000 0.676 82 A CB 0.940 19.840 19.000 -0.167 0.000 1.277 82 A HN 0.464 nan 8.150 nan 0.000 0.413 83 H N -1.602 117.536 119.070 0.114 0.000 3.042 83 H HA 0.774 5.328 4.556 -0.004 0.000 0.346 83 H C -0.218 175.232 175.328 0.204 0.000 1.294 83 H CA -0.124 56.018 56.048 0.156 0.000 1.141 83 H CB 0.846 30.645 29.762 0.060 0.000 1.872 83 H HN 0.945 nan 8.280 nan 0.000 0.541 84 T N -1.151 113.574 114.554 0.285 0.000 2.852 84 T HA 0.376 4.723 4.350 -0.004 0.000 0.281 84 T C 0.224 175.116 174.700 0.320 0.000 0.993 84 T CA -0.935 61.280 62.100 0.192 0.000 0.933 84 T CB 0.982 69.988 68.868 0.230 0.000 1.187 84 T HN 0.901 nan 8.240 nan 0.000 0.559 85 K N -0.217 120.319 120.400 0.227 0.000 2.117 85 K HA 0.468 4.786 4.320 -0.004 0.000 0.240 85 K C -0.504 176.249 176.600 0.256 0.000 1.031 85 K CA -0.961 55.473 56.287 0.245 0.000 0.909 85 K CB 0.365 32.962 32.500 0.163 0.000 1.097 85 K HN 0.448 nan 8.250 nan 0.000 0.492 86 L N 2.564 123.932 121.223 0.241 0.000 2.361 86 L HA 0.275 4.613 4.340 -0.004 0.000 0.278 86 L C -0.347 176.651 176.870 0.213 0.000 1.113 86 L CA 0.023 55.022 54.840 0.264 0.000 0.849 86 L CB 0.183 42.413 42.059 0.285 0.000 1.155 86 L HN 0.665 nan 8.230 nan 0.000 0.452 87 I N 1.670 122.379 120.570 0.232 0.000 2.846 87 I HA 0.967 5.135 4.170 -0.004 0.000 0.307 87 I C 0.173 176.382 176.117 0.154 0.000 1.053 87 I CA -0.634 60.775 61.300 0.182 0.000 1.050 87 I CB 1.978 40.097 38.000 0.200 0.000 1.239 87 I HN 0.577 nan 8.210 nan 0.000 0.439 88 G N 1.527 110.329 108.800 0.004 0.000 3.016 88 G HA2 0.534 4.492 3.960 -0.004 0.000 0.270 88 G HA3 0.534 4.492 3.960 -0.004 0.000 0.270 88 G C -0.663 173.910 174.900 -0.546 0.000 1.352 88 G CA -0.583 44.357 45.100 -0.267 0.000 1.060 88 G HN 0.937 nan 8.290 nan 0.000 0.538 89 S N -1.349 113.865 115.700 -0.809 0.000 2.558 89 S HA 0.388 4.855 4.470 -0.004 0.000 0.288 89 S C 1.444 175.942 174.600 -0.170 0.000 1.318 89 S CA 0.843 58.727 58.200 -0.527 0.000 1.056 89 S CB 0.784 63.796 63.200 -0.314 0.000 0.853 89 S HN 2.541 nan 8.310 nan 0.000 0.505 90 G N 1.665 110.440 108.800 -0.042 0.000 2.205 90 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.261 90 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.261 90 G C -0.141 174.770 174.900 0.018 0.000 0.980 90 G CA 0.390 45.490 45.100 -0.000 0.000 0.632 90 G HN 0.829 nan 8.290 nan 0.000 0.533 91 E N -0.004 120.213 120.200 0.029 0.000 2.254 91 E HA 0.738 5.085 4.350 -0.004 0.000 0.261 91 E C 0.023 176.672 176.600 0.081 0.000 1.051 91 E CA -0.512 55.916 56.400 0.048 0.000 0.902 91 E CB 1.059 30.785 29.700 0.044 0.000 1.168 91 E HN 0.235 nan 8.360 nan 0.000 0.423 92 K N 0.675 121.114 120.400 0.065 0.000 2.532 92 K HA 0.392 4.709 4.320 -0.004 0.000 0.265 92 K C -1.597 175.034 176.600 0.051 0.000 0.948 92 K CA -0.771 55.551 56.287 0.059 0.000 0.842 92 K CB 2.131 34.647 32.500 0.028 0.000 1.392 92 K HN 0.373 nan 8.250 nan 0.000 0.436 93 D N -0.272 120.154 120.400 0.043 0.000 2.609 93 D HA 0.411 5.049 4.640 -0.004 0.000 0.239 93 D C -1.758 174.534 176.300 -0.014 0.000 1.229 93 D CA -0.119 53.899 54.000 0.030 0.000 0.808 93 D CB 2.431 43.273 40.800 0.071 0.000 1.448 93 D HN 0.289 nan 8.370 nan 0.000 0.433 94 S N 0.834 116.513 115.700 -0.035 0.000 2.549 94 S HA 0.770 5.238 4.470 -0.004 0.000 0.280 94 S C -1.856 172.700 174.600 -0.073 0.000 1.109 94 S CA -0.589 57.559 58.200 -0.087 0.000 0.905 94 S CB 1.364 64.505 63.200 -0.098 0.000 1.081 94 S HN 0.399 nan 8.310 nan 0.000 0.477 95 V N 3.563 123.420 119.914 -0.096 0.000 2.760 95 V HA 0.793 4.911 4.120 -0.004 0.000 0.309 95 V C -1.017 175.057 176.094 -0.034 0.000 1.077 95 V CA -0.068 62.215 62.300 -0.029 0.000 0.910 95 V CB 2.245 34.096 31.823 0.047 0.000 1.008 95 V HN 0.952 nan 8.190 nan 0.000 0.424 96 T N 7.596 122.146 114.554 -0.005 0.000 2.824 96 T HA 0.767 5.115 4.350 -0.004 0.000 0.282 96 T C -0.924 173.817 174.700 0.069 0.000 0.993 96 T CA -0.125 61.934 62.100 -0.068 0.000 0.967 96 T CB 1.027 69.830 68.868 -0.109 0.000 0.960 96 T HN 0.742 nan 8.240 nan 0.000 0.441 97 F N -0.535 119.425 119.950 0.018 0.000 2.629 97 F HA 0.746 5.271 4.527 -0.003 0.000 0.316 97 F C -0.818 175.007 175.800 0.042 0.000 1.081 97 F CA -1.504 56.517 58.000 0.035 0.000 0.954 97 F CB 0.726 39.762 39.000 0.060 0.000 1.337 97 F HN 0.186 nan 8.300 nan 0.000 0.474 98 D N 1.536 122.062 120.400 0.211 0.000 2.383 98 D HA 0.192 4.829 4.640 -0.004 0.000 0.252 98 D C 1.211 177.613 176.300 0.169 0.000 1.166 98 D CA -0.054 54.012 54.000 0.110 0.000 0.879 98 D CB 1.986 42.847 40.800 0.101 0.000 1.164 98 D HN 0.477 nan 8.370 nan 0.000 0.462 99 V N 4.874 124.817 119.914 0.049 0.000 2.407 99 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 99 V C -0.890 175.249 176.094 0.075 0.000 1.055 99 V CA 1.343 63.679 62.300 0.060 0.000 1.049 99 V CB -1.048 30.775 31.823 -0.001 0.000 0.662 99 V HN 0.553 nan 8.190 nan 0.000 0.455 100 P HA -0.119 nan 4.420 nan 0.000 0.234 100 P C 1.301 178.640 177.300 0.065 0.000 1.162 100 P CA 1.051 64.185 63.100 0.056 0.000 0.759 100 P CB -0.131 31.596 31.700 0.046 0.000 0.813 101 K N -1.122 119.329 120.400 0.086 0.000 2.365 101 K HA 0.030 4.348 4.320 -0.004 0.000 0.199 101 K C 0.727 177.336 176.600 0.015 0.000 1.045 101 K CA 0.492 56.815 56.287 0.059 0.000 0.962 101 K CB -0.104 32.436 32.500 0.067 0.000 0.759 101 K HN 0.264 nan 8.250 nan 0.000 0.469 102 L N 1.126 122.349 121.223 -0.000 0.000 2.332 102 L HA 0.374 4.712 4.340 -0.004 0.000 0.269 102 L C -0.271 176.659 176.870 0.100 0.000 1.016 102 L CA -1.038 53.775 54.840 -0.045 0.000 0.809 102 L CB 1.444 43.382 42.059 -0.203 0.000 1.280 102 L HN -0.051 nan 8.230 nan 0.000 0.447 103 K N -0.374 120.162 120.400 0.227 0.000 2.482 103 K HA 0.513 4.831 4.320 -0.004 0.000 0.257 103 K C -1.124 175.586 176.600 0.183 0.000 0.969 103 K CA -0.935 55.451 56.287 0.166 0.000 0.842 103 K CB 2.140 34.718 32.500 0.130 0.000 1.359 103 K HN 0.402 nan 8.250 nan 0.000 0.441 104 E N -0.022 120.243 120.200 0.108 0.000 2.383 104 E HA 0.167 4.515 4.350 -0.004 0.000 0.264 104 E C 0.547 177.184 176.600 0.062 0.000 1.050 104 E CA 1.052 57.503 56.400 0.086 0.000 0.896 104 E CB 0.755 30.487 29.700 0.054 0.000 0.982 104 E HN 0.925 nan 8.360 nan 0.000 0.424 105 G N 2.573 111.398 108.800 0.042 0.000 2.199 105 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.254 105 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.254 105 G C 0.211 175.088 174.900 -0.038 0.000 0.982 105 G CA 0.548 45.651 45.100 0.005 0.000 0.632 105 G HN 0.558 nan 8.290 nan 0.000 0.529 106 E N 0.286 120.449 120.200 -0.062 0.000 2.204 106 E HA 0.604 4.952 4.350 -0.004 0.000 0.276 106 E C -0.016 176.327 176.600 -0.428 0.000 0.974 106 E CA -0.808 55.448 56.400 -0.241 0.000 0.815 106 E CB 0.759 30.304 29.700 -0.258 0.000 1.119 106 E HN 0.184 nan 8.360 nan 0.000 0.393 107 Q N 3.251 122.789 119.800 -0.437 0.000 2.274 107 Q HA 0.238 4.576 4.340 -0.004 0.000 0.256 107 Q C -2.032 173.659 176.000 -0.514 0.000 0.927 107 Q CA -0.119 55.485 55.803 -0.331 0.000 0.939 107 Q CB 0.559 29.197 28.738 -0.166 0.000 1.201 107 Q HN 0.445 nan 8.270 nan 0.000 0.426 108 Y N 2.770 123.089 120.300 0.032 0.000 2.487 108 Y HA 0.629 5.177 4.550 -0.003 0.000 0.337 108 Y C -0.042 175.891 175.900 0.056 0.000 1.076 108 Y CA -0.992 57.133 58.100 0.041 0.000 1.115 108 Y CB 1.601 40.086 38.460 0.042 0.000 1.235 108 Y HN 0.438 nan 8.280 nan 0.000 0.468 109 M N 3.480 123.217 119.600 0.229 0.000 2.464 109 M HA 0.399 4.877 4.480 -0.004 0.000 0.308 109 M C -1.169 175.239 176.300 0.180 0.000 1.127 109 M CA -0.828 54.568 55.300 0.161 0.000 0.913 109 M CB 1.828 34.511 32.600 0.139 0.000 1.689 109 M HN 0.663 nan 8.290 nan 0.000 0.445 110 F N 1.554 121.490 119.950 -0.023 0.000 2.492 110 F HA 0.971 5.496 4.527 -0.003 0.000 0.327 110 F C -1.087 174.648 175.800 -0.109 0.000 1.079 110 F CA -1.061 56.653 58.000 -0.477 0.000 0.967 110 F CB 1.206 39.727 39.000 -0.800 0.000 1.169 110 F HN 0.530 nan 8.300 nan 0.000 0.472 111 F N 0.203 120.129 119.950 -0.041 0.000 2.773 111 F HA 0.558 5.083 4.527 -0.004 0.000 0.314 111 F C -1.581 174.406 175.800 0.313 0.000 1.160 111 F CA -1.952 56.150 58.000 0.169 0.000 0.920 111 F CB 0.454 39.465 39.000 0.020 0.000 1.323 111 F HN 0.842 nan 8.300 nan 0.000 0.457 112 C N 1.640 121.262 119.300 0.536 0.000 2.319 112 C HA 0.627 5.085 4.460 -0.004 0.000 0.335 112 C C 1.375 176.611 174.990 0.409 0.000 1.274 112 C CA 0.607 59.886 59.018 0.436 0.000 1.806 112 C CB 0.435 28.367 27.740 0.321 0.000 2.329 112 C HN 1.037 nan 8.230 nan 0.000 0.524 113 T N 2.184 116.949 114.554 0.351 0.000 3.086 113 T HA 0.152 4.499 4.350 -0.004 0.000 0.250 113 T C 0.317 175.042 174.700 0.042 0.000 1.074 113 T CA -0.206 62.040 62.100 0.244 0.000 0.988 113 T CB -0.362 68.659 68.868 0.254 0.000 0.988 113 T HN 0.651 nan 8.240 nan 0.000 0.530 114 F N 3.811 123.665 119.950 -0.160 0.000 2.608 114 F HA 0.278 4.802 4.527 -0.004 0.000 0.380 114 F C -2.237 173.166 175.800 -0.662 0.000 1.083 114 F CA -2.288 55.333 58.000 -0.631 0.000 1.266 114 F CB 0.326 38.906 39.000 -0.700 0.000 1.076 114 F HN -0.020 nan 8.300 nan 0.000 0.574 115 P HA 0.050 nan 4.420 nan 0.000 0.257 115 P C 0.479 177.690 177.300 -0.148 0.000 1.162 115 P CA 1.907 64.690 63.100 -0.527 0.000 0.762 115 P CB 0.180 31.500 31.700 -0.633 0.000 0.753 116 G N 2.582 111.367 108.800 -0.026 0.000 2.299 116 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.237 116 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.237 116 G C 1.161 176.190 174.900 0.216 0.000 1.027 116 G CA 0.257 45.417 45.100 0.100 0.000 0.619 116 G HN 0.652 nan 8.290 nan 0.000 0.513 117 H N 1.182 120.309 119.070 0.094 0.000 2.423 117 H HA -0.021 4.532 4.556 -0.004 0.000 0.297 117 H C 2.941 178.283 175.328 0.024 0.000 1.075 117 H CA 1.437 57.527 56.048 0.071 0.000 1.342 117 H CB 0.122 29.966 29.762 0.136 0.000 1.395 117 H HN 0.653 nan 8.280 nan 0.000 0.530 118 S N 0.850 116.648 115.700 0.163 0.000 2.469 118 S HA -0.096 4.371 4.470 -0.004 0.000 0.238 118 S C 2.318 176.927 174.600 0.016 0.000 0.998 118 S CA 0.551 58.803 58.200 0.087 0.000 0.957 118 S CB -0.155 63.054 63.200 0.015 0.000 0.764 118 S HN 0.437 nan 8.310 nan 0.000 0.514 119 A N 2.169 124.998 122.820 0.015 0.000 1.908 119 A HA 0.085 4.403 4.320 -0.004 0.000 0.218 119 A C 2.243 179.816 177.584 -0.019 0.000 1.181 119 A CA 1.683 53.714 52.037 -0.011 0.000 0.627 119 A CB -0.603 18.396 19.000 -0.002 0.000 0.818 119 A HN 0.619 nan 8.150 nan 0.000 0.445 120 L N -2.318 118.891 121.223 -0.024 0.000 2.642 120 L HA 0.280 4.618 4.340 -0.004 0.000 0.233 120 L C 0.788 177.631 176.870 -0.045 0.000 1.077 120 L CA -0.064 54.751 54.840 -0.041 0.000 0.879 120 L CB -0.146 41.876 42.059 -0.063 0.000 1.151 120 L HN 0.240 nan 8.230 nan 0.000 0.495 121 M N 3.007 122.571 119.600 -0.059 0.000 3.396 121 M HA 0.216 4.693 4.480 -0.004 0.000 0.255 121 M C -0.482 175.917 176.300 0.166 0.000 1.398 121 M CA 0.367 55.612 55.300 -0.091 0.000 1.554 121 M CB -0.168 32.193 32.600 -0.397 0.000 1.070 121 M HN 0.133 nan 8.290 nan 0.000 0.587 122 K N 0.034 120.495 120.400 0.103 0.000 2.551 122 K HA 0.917 5.234 4.320 -0.004 0.000 0.269 122 K C -0.976 175.422 176.600 -0.337 0.000 0.949 122 K CA -1.008 55.242 56.287 -0.062 0.000 0.849 122 K CB 2.231 34.705 32.500 -0.044 0.000 1.411 122 K HN 0.343 nan 8.250 nan 0.000 0.432 123 G N 0.312 108.603 108.800 -0.849 0.000 2.600 123 G HA2 0.556 4.514 3.960 -0.004 0.000 0.293 123 G HA3 0.556 4.514 3.960 -0.004 0.000 0.293 123 G C -1.353 173.176 174.900 -0.618 0.000 1.408 123 G CA -0.660 43.948 45.100 -0.820 0.000 0.782 123 G HN 0.788 nan 8.290 nan 0.000 0.482 124 T N -1.749 112.737 114.554 -0.114 0.000 2.895 124 T HA 0.740 5.088 4.350 -0.004 0.000 0.283 124 T C -0.508 174.385 174.700 0.322 0.000 1.014 124 T CA -0.680 61.471 62.100 0.086 0.000 1.037 124 T CB 1.925 70.836 68.868 0.072 0.000 1.006 124 T HN 0.861 nan 8.240 nan 0.000 0.468 125 L N 2.471 123.887 121.223 0.322 0.000 2.385 125 L HA 0.765 5.102 4.340 -0.004 0.000 0.273 125 L C -0.594 176.426 176.870 0.249 0.000 0.990 125 L CA -0.384 54.642 54.840 0.311 0.000 0.821 125 L CB 2.088 44.352 42.059 0.342 0.000 1.279 125 L HN 1.146 nan 8.230 nan 0.000 0.412 126 T N 1.962 116.611 114.554 0.157 0.000 2.893 126 T HA 0.522 4.870 4.350 -0.004 0.000 0.293 126 T C -0.929 173.812 174.700 0.068 0.000 1.027 126 T CA -0.719 61.467 62.100 0.143 0.000 0.988 126 T CB 1.741 70.668 68.868 0.099 0.000 1.043 126 T HN 0.440 nan 8.240 nan 0.000 0.461 127 L N 2.805 124.081 121.223 0.088 0.000 2.265 127 L HA 0.612 4.949 4.340 -0.004 0.000 0.288 127 L C -0.190 176.701 176.870 0.034 0.000 1.058 127 L CA 0.115 54.976 54.840 0.035 0.000 0.809 127 L CB 0.279 42.378 42.059 0.067 0.000 1.179 127 L HN 0.634 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 128 K CA 0.000 56.297 56.287 0.018 0.000 0.838 128 K CB 0.000 32.510 32.500 0.017 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543