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 2wri_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.139 113.414 114.554 -0.001 0.000 2.903 6 T HA 0.121 4.471 4.350 0.000 0.000 0.314 6 T C 1.332 176.032 174.700 -0.001 0.000 1.078 6 T CA -0.218 61.882 62.100 -0.001 0.000 1.114 6 T CB 0.570 69.438 68.868 -0.001 0.000 0.987 6 T HN 0.316 nan 8.240 nan 0.000 0.548 7 I N 2.013 122.582 120.570 -0.001 0.000 2.194 7 I HA -0.195 3.975 4.170 0.000 0.000 0.246 7 I C 2.674 178.790 176.117 -0.001 0.000 1.093 7 I CA 1.493 62.792 61.300 -0.001 0.000 1.355 7 I CB -0.557 37.443 38.000 -0.001 0.000 1.046 7 I HN 0.867 nan 8.210 nan 0.000 0.413 8 N N 0.272 118.971 118.700 -0.001 0.000 2.272 8 N HA -0.243 4.497 4.740 0.000 0.000 0.185 8 N C 1.762 177.272 175.510 -0.001 0.000 1.014 8 N CA 1.571 54.621 53.050 -0.001 0.000 0.870 8 N CB 0.011 38.497 38.487 -0.001 0.000 0.975 8 N HN 0.572 nan 8.380 nan 0.000 0.433 9 Q N 0.051 119.850 119.800 -0.001 0.000 2.083 9 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 9 Q C 2.375 178.374 176.000 -0.001 0.000 0.969 9 Q CA 0.930 56.732 55.803 -0.001 0.000 0.838 9 Q CB -0.027 28.710 28.738 -0.001 0.000 0.900 9 Q HN 0.378 nan 8.270 nan 0.000 0.436 10 L N 0.219 121.441 121.223 -0.001 0.000 2.079 10 L HA -0.190 4.150 4.340 0.000 0.000 0.210 10 L C 2.365 179.234 176.870 -0.001 0.000 1.081 10 L CA 0.729 55.568 54.840 -0.001 0.000 0.752 10 L CB -0.633 41.425 42.059 -0.002 0.000 0.896 10 L HN 0.071 nan 8.230 nan 0.000 0.433 11 V N -0.139 119.775 119.914 -0.001 0.000 2.287 11 V HA -0.293 3.827 4.120 0.000 0.000 0.248 11 V C 2.626 178.720 176.094 -0.001 0.000 1.053 11 V CA 1.878 64.177 62.300 -0.001 0.000 1.027 11 V CB -0.723 31.099 31.823 -0.001 0.000 0.646 11 V HN 0.435 nan 8.190 nan 0.000 0.447 12 R N -0.159 120.341 120.500 -0.001 0.000 2.062 12 R HA -0.082 4.258 4.340 0.000 0.000 0.229 12 R C 2.315 178.614 176.300 -0.001 0.000 1.128 12 R CA 1.320 57.420 56.100 -0.001 0.000 0.960 12 R CB -0.181 30.118 30.300 -0.001 0.000 0.855 12 R HN 0.399 nan 8.270 nan 0.000 0.432 13 K N -0.933 119.467 120.400 -0.001 0.000 2.214 13 K HA 0.190 4.510 4.320 0.000 0.000 0.210 13 K C 0.432 177.031 176.600 -0.001 0.000 1.036 13 K CA 0.852 57.138 56.287 -0.001 0.000 0.958 13 K CB 0.470 32.969 32.500 -0.001 0.000 0.973 13 K HN 0.310 nan 8.250 nan 0.000 0.466 14 G N 0.519 109.319 108.800 -0.001 0.000 2.661 14 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 14 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 14 G C -1.376 173.523 174.900 -0.002 0.000 1.298 14 G CA -0.916 44.183 45.100 -0.002 0.000 0.855 14 G HN 0.030 nan 8.290 nan 0.000 0.560 15 R N 0.533 121.032 120.500 -0.002 0.000 2.390 15 R HA 0.357 4.697 4.340 0.000 0.000 0.291 15 R C 0.572 176.870 176.300 -0.002 0.000 1.070 15 R CA -0.527 55.572 56.100 -0.002 0.000 1.014 15 R CB 0.993 31.291 30.300 -0.003 0.000 1.007 15 R HN 0.719 nan 8.270 nan 0.000 0.466 16 E N 2.672 122.870 120.200 -0.002 0.000 2.223 16 E HA 0.003 4.353 4.350 0.000 0.000 0.282 16 E C -0.247 176.351 176.600 -0.003 0.000 1.046 16 E CA -0.378 56.021 56.400 -0.002 0.000 0.857 16 E CB 0.747 30.446 29.700 -0.002 0.000 1.055 16 E HN 0.057 nan 8.360 nan 0.000 0.409 17 K N 3.323 123.722 120.400 -0.003 0.000 2.414 17 K HA -0.021 4.299 4.320 0.000 0.000 0.272 17 K C 1.177 177.775 176.600 -0.004 0.000 0.993 17 K CA 0.101 56.386 56.287 -0.004 0.000 0.964 17 K CB 1.010 33.508 32.500 -0.003 0.000 0.925 17 K HN 0.479 nan 8.250 nan 0.000 0.487 18 V N 2.340 122.251 119.914 -0.005 0.000 2.266 18 V HA -0.150 3.970 4.120 0.000 0.000 0.234 18 V C 0.671 176.762 176.094 -0.005 0.000 1.008 18 V CA 1.400 63.697 62.300 -0.006 0.000 0.999 18 V CB -0.899 30.920 31.823 -0.007 0.000 0.650 18 V HN 1.123 nan 8.190 nan 0.000 0.477 19 R N 0.404 120.900 120.500 -0.006 0.000 1.063 19 R HA -0.066 4.274 4.340 0.000 0.000 0.428 19 R C -0.863 175.433 176.300 -0.007 0.000 1.336 19 R CA 0.528 56.625 56.100 -0.006 0.000 0.920 19 R CB -0.541 29.757 30.300 -0.003 0.000 2.969 19 R HN 1.028 nan 8.270 nan 0.000 0.513 20 K N 4.543 124.937 120.400 -0.008 0.000 2.259 20 K HA 0.477 4.798 4.320 0.000 0.000 0.249 20 K C -0.843 175.751 176.600 -0.009 0.000 0.942 20 K CA -0.864 55.416 56.287 -0.010 0.000 0.816 20 K CB 1.640 34.131 32.500 -0.015 0.000 1.155 20 K HN 0.473 nan 8.250 nan 0.000 0.428 21 K N 0.711 121.106 120.400 -0.008 0.000 2.218 21 K HA 0.129 4.449 4.320 0.000 0.000 0.276 21 K C -0.034 176.560 176.600 -0.010 0.000 1.022 21 K CA -0.487 55.798 56.287 -0.004 0.000 0.946 21 K CB 1.106 33.606 32.500 0.000 0.000 1.000 21 K HN 0.602 nan 8.250 nan 0.000 0.468 22 S N 2.049 117.745 115.700 -0.006 0.000 2.429 22 S HA 0.003 4.474 4.470 0.000 0.000 0.292 22 S C 0.990 175.577 174.600 -0.022 0.000 1.183 22 S CA -0.222 57.968 58.200 -0.017 0.000 1.088 22 S CB 0.064 63.259 63.200 -0.009 0.000 1.018 22 S HN 0.585 nan 8.310 nan 0.000 0.511 23 K N 3.481 123.854 120.400 -0.045 0.000 2.520 23 K HA -0.020 4.300 4.320 0.000 0.000 0.197 23 K C -0.395 176.147 176.600 -0.097 0.000 1.044 23 K CA 0.737 56.985 56.287 -0.064 0.000 0.938 23 K CB 0.083 32.534 32.500 -0.082 0.000 0.767 23 K HN 0.495 nan 8.250 nan 0.000 0.481 24 V N 1.727 121.590 119.914 -0.085 0.000 2.719 24 V HA 0.127 4.247 4.120 0.000 0.000 0.289 24 V C -2.588 173.516 176.094 0.017 0.000 1.167 24 V CA -1.133 61.102 62.300 -0.107 0.000 0.929 24 V CB 2.010 33.649 31.823 -0.306 0.000 1.050 24 V HN 0.095 nan 8.190 nan 0.000 0.448 25 P HA 0.276 nan 4.420 nan 0.000 0.214 25 P C 0.361 177.614 177.300 -0.079 0.000 1.826 25 P CA -0.151 62.968 63.100 0.033 0.000 0.977 25 P CB 0.824 32.592 31.700 0.112 0.000 1.930 26 A N 2.682 125.532 122.820 0.050 0.000 2.324 26 A HA 0.161 4.481 4.320 0.000 0.000 0.240 26 A C 0.896 178.417 177.584 -0.105 0.000 1.347 26 A CA -0.114 51.946 52.037 0.039 0.000 1.036 26 A CB -0.759 18.331 19.000 0.149 0.000 0.917 26 A HN 0.336 nan 8.150 nan 0.000 0.519 27 L N -1.817 119.268 121.223 -0.230 0.000 0.728 27 L HA -0.284 4.056 4.340 0.000 0.000 0.357 27 L C 1.113 177.926 176.870 -0.095 0.000 1.089 27 L CA 1.801 56.517 54.840 -0.208 0.000 1.221 27 L CB -0.634 41.278 42.059 -0.245 0.000 0.123 27 L HN 0.807 nan 8.230 nan 0.000 0.126 28 K N -0.215 120.144 120.400 -0.067 0.000 2.905 28 K HA -0.273 4.047 4.320 0.000 0.000 0.238 28 K C 0.996 177.576 176.600 -0.034 0.000 0.866 28 K CA 1.052 57.318 56.287 -0.035 0.000 0.637 28 K CB -1.866 30.621 32.500 -0.020 0.000 1.309 28 K HN 1.101 nan 8.250 nan 0.000 0.488 29 G N 0.351 109.125 108.800 -0.044 0.000 2.451 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.296 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.296 29 G C 0.231 175.102 174.900 -0.048 0.000 0.922 29 G CA 0.446 45.518 45.100 -0.046 0.000 1.074 29 G HN 0.743 nan 8.290 nan 0.000 0.509 30 A N 0.162 122.958 122.820 -0.040 0.000 2.354 30 A HA 0.737 5.057 4.320 0.000 0.000 0.269 30 A C -0.062 177.473 177.584 -0.081 0.000 1.109 30 A CA -0.857 51.163 52.037 -0.027 0.000 0.800 30 A CB 0.785 19.794 19.000 0.014 0.000 1.045 30 A HN 0.170 nan 8.150 nan 0.000 0.489 31 P HA -0.062 nan 4.420 nan 0.000 0.217 31 P C -0.398 176.464 177.300 -0.731 0.000 1.148 31 P CA 1.502 64.354 63.100 -0.413 0.000 0.828 31 P CB -0.016 31.514 31.700 -0.284 0.000 0.783 32 F N -3.846 116.106 119.950 0.004 0.000 2.745 32 F HA 0.621 5.148 4.527 0.000 0.000 0.316 32 F C -0.019 175.790 175.800 0.015 0.000 1.155 32 F CA -1.137 56.869 58.000 0.010 0.000 0.937 32 F CB 1.174 40.166 39.000 -0.013 0.000 1.361 32 F HN -0.569 nan 8.300 nan 0.000 0.472 33 R N 1.095 121.743 120.500 0.246 0.000 2.548 33 R HA 0.431 4.771 4.340 0.000 0.000 0.280 33 R C -1.490 174.881 176.300 0.118 0.000 1.061 33 R CA -0.762 55.419 56.100 0.135 0.000 0.915 33 R CB 1.849 32.192 30.300 0.071 0.000 1.210 33 R HN 0.722 nan 8.270 nan 0.000 0.442 34 R N 1.811 122.388 120.500 0.129 0.000 2.410 34 R HA 0.704 5.044 4.340 0.000 0.000 0.288 34 R C -0.693 175.678 176.300 0.118 0.000 1.051 34 R CA 0.029 56.238 56.100 0.182 0.000 1.021 34 R CB 1.009 31.463 30.300 0.256 0.000 1.032 34 R HN 0.809 nan 8.270 nan 0.000 0.481 35 G N 1.548 110.421 108.800 0.123 0.000 2.677 35 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 35 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 35 G C -1.593 173.347 174.900 0.067 0.000 1.435 35 G CA -0.605 44.535 45.100 0.068 0.000 0.826 35 G HN 0.470 nan 8.290 nan 0.000 0.491 36 V N -0.205 119.729 119.914 0.034 0.000 2.716 36 V HA 0.422 4.542 4.120 0.000 0.000 0.304 36 V C 0.764 176.859 176.094 0.001 0.000 1.053 36 V CA -0.669 61.644 62.300 0.022 0.000 0.984 36 V CB 1.404 33.229 31.823 0.004 0.000 1.021 36 V HN 0.993 nan 8.190 nan 0.000 0.467 37 C N 1.439 120.736 119.300 -0.004 0.000 2.749 37 C HA 0.486 4.946 4.460 0.000 0.000 0.296 37 C C 1.798 176.745 174.990 -0.072 0.000 2.037 37 C CA 0.920 59.926 59.018 -0.020 0.000 1.942 37 C CB 1.155 28.897 27.740 0.003 0.000 1.929 37 C HN 1.141 nan 8.230 nan 0.000 0.552 38 T N -2.542 111.969 114.554 -0.072 0.000 3.492 38 T HA 0.082 4.432 4.350 0.000 0.000 0.274 38 T C -0.983 173.683 174.700 -0.057 0.000 0.885 38 T CA 0.514 62.554 62.100 -0.100 0.000 0.776 38 T CB -0.467 68.356 68.868 -0.075 0.000 1.197 38 T HN 0.566 nan 8.240 nan 0.000 0.832 39 V N 1.737 121.637 119.914 -0.023 0.000 2.852 39 V HA 0.653 4.773 4.120 0.000 0.000 0.300 39 V C -0.952 175.154 176.094 0.020 0.000 1.205 39 V CA -0.815 61.484 62.300 -0.002 0.000 0.940 39 V CB 2.108 33.930 31.823 -0.001 0.000 1.047 39 V HN 0.118 nan 8.190 nan 0.000 0.429 40 V N 4.434 124.371 119.914 0.037 0.000 2.467 40 V HA 0.418 4.538 4.120 0.000 0.000 0.260 40 V C 0.343 176.480 176.094 0.071 0.000 0.963 40 V CA -0.317 62.022 62.300 0.065 0.000 0.856 40 V CB 0.933 32.818 31.823 0.103 0.000 1.087 40 V HN 0.882 nan 8.190 nan 0.000 0.467 41 R N 0.950 121.481 120.500 0.051 0.000 2.523 41 R HA 0.645 4.985 4.340 0.000 0.000 0.216 41 R C -0.265 176.066 176.300 0.051 0.000 1.279 41 R CA -0.168 55.961 56.100 0.048 0.000 1.015 41 R CB 1.477 31.798 30.300 0.034 0.000 1.756 41 R HN 0.458 nan 8.270 nan 0.000 0.528 42 T N 1.108 115.689 114.554 0.045 0.000 3.143 42 T HA 0.363 4.713 4.350 0.000 0.000 0.312 42 T C -0.973 173.750 174.700 0.039 0.000 0.986 42 T CA -0.678 61.450 62.100 0.046 0.000 1.024 42 T CB 0.584 69.482 68.868 0.050 0.000 1.030 42 T HN 0.399 nan 8.240 nan 0.000 0.448 43 V N 3.062 122.999 119.914 0.039 0.000 2.966 43 V HA 0.942 5.063 4.120 0.000 0.000 0.317 43 V C 0.286 176.392 176.094 0.021 0.000 1.070 43 V CA -0.660 61.656 62.300 0.026 0.000 1.008 43 V CB 1.482 33.317 31.823 0.020 0.000 1.070 43 V HN 0.968 nan 8.190 nan 0.000 0.457 44 T N 1.013 115.574 114.554 0.012 0.000 2.744 44 T HA 0.615 4.965 4.350 0.000 0.000 0.291 44 T C -2.202 172.496 174.700 -0.003 0.000 0.957 44 T CA -1.501 60.604 62.100 0.007 0.000 1.002 44 T CB 0.605 69.477 68.868 0.008 0.000 0.919 44 T HN 0.790 nan 8.240 nan 0.000 0.468 45 P HA -0.004 nan 4.420 nan 0.000 0.275 45 P C 0.787 178.076 177.300 -0.018 0.000 1.239 45 P CA -0.338 62.749 63.100 -0.021 0.000 0.820 45 P CB 0.618 32.309 31.700 -0.015 0.000 0.909 46 K N 0.609 120.995 120.400 -0.023 0.000 2.696 46 K HA -0.024 4.296 4.320 0.000 0.000 0.169 46 K C 1.594 178.187 176.600 -0.012 0.000 1.126 46 K CA 0.443 56.720 56.287 -0.018 0.000 1.251 46 K CB -0.246 32.241 32.500 -0.022 0.000 1.753 46 K HN 0.216 nan 8.250 nan 0.000 0.480 47 K N 0.153 120.546 120.400 -0.011 0.000 2.079 47 K HA 0.055 4.375 4.320 0.000 0.000 0.214 47 K C -1.067 175.530 176.600 -0.006 0.000 1.024 47 K CA 0.501 56.784 56.287 -0.007 0.000 0.948 47 K CB -0.959 31.537 32.500 -0.007 0.000 0.830 47 K HN 0.286 nan 8.250 nan 0.000 0.452 48 P HA -0.054 nan 4.420 nan 0.000 0.236 48 P C -0.780 176.519 177.300 -0.002 0.000 1.172 48 P CA 0.805 63.903 63.100 -0.003 0.000 0.759 48 P CB -0.181 31.517 31.700 -0.003 0.000 0.843 49 N N -0.401 118.296 118.700 -0.005 0.000 2.417 49 N HA 0.368 5.108 4.740 0.000 0.000 0.300 49 N C -0.873 174.636 175.510 -0.001 0.000 1.102 49 N CA -0.505 52.543 53.050 -0.003 0.000 0.886 49 N CB 1.325 39.807 38.487 -0.008 0.000 1.203 49 N HN -0.168 nan 8.380 nan 0.000 0.496 50 S N 0.687 116.390 115.700 0.004 0.000 2.571 50 S HA 0.849 5.319 4.470 0.000 0.000 0.284 50 S C -1.198 173.408 174.600 0.012 0.000 1.128 50 S CA -0.208 57.996 58.200 0.006 0.000 0.970 50 S CB 1.088 64.293 63.200 0.007 0.000 1.039 50 S HN 0.814 nan 8.310 nan 0.000 0.485 51 A N 3.618 126.447 122.820 0.014 0.000 2.696 51 A HA 0.568 4.888 4.320 0.000 0.000 0.296 51 A C -2.306 175.294 177.584 0.026 0.000 1.043 51 A CA -0.677 51.373 52.037 0.023 0.000 0.574 51 A CB 0.168 19.185 19.000 0.029 0.000 1.509 51 A HN 0.814 nan 8.150 nan 0.000 0.670 52 L N 0.763 122.009 121.223 0.038 0.000 2.490 52 L HA 0.422 4.762 4.340 0.000 0.000 0.256 52 L C -0.499 176.410 176.870 0.066 0.000 1.089 52 L CA -0.650 54.216 54.840 0.044 0.000 0.916 52 L CB 1.323 43.407 42.059 0.041 0.000 1.188 52 L HN 0.622 nan 8.230 nan 0.000 0.476 53 R N 1.435 121.981 120.500 0.077 0.000 2.491 53 R HA 0.248 4.588 4.340 0.000 0.000 0.283 53 R C -0.339 176.057 176.300 0.160 0.000 1.072 53 R CA -0.271 55.925 56.100 0.160 0.000 1.048 53 R CB 0.382 30.736 30.300 0.090 0.000 0.983 53 R HN 0.127 nan 8.270 nan 0.000 0.450 54 K N 2.148 122.646 120.400 0.164 0.000 2.285 54 K HA 0.278 4.598 4.320 0.000 0.000 0.286 54 K C -0.451 176.148 176.600 -0.001 0.000 1.072 54 K CA -0.347 55.926 56.287 -0.024 0.000 0.913 54 K CB 0.829 33.164 32.500 -0.274 0.000 1.067 54 K HN 0.455 nan 8.250 nan 0.000 0.479 55 V N -0.807 119.123 119.914 0.026 0.000 3.164 55 V HA 0.990 5.110 4.120 0.000 0.000 0.313 55 V C -0.776 175.324 176.094 0.010 0.000 1.188 55 V CA -1.361 60.968 62.300 0.049 0.000 1.058 55 V CB 1.903 33.776 31.823 0.083 0.000 1.110 55 V HN 0.611 nan 8.190 nan 0.000 0.453 56 A N 0.463 123.296 122.820 0.021 0.000 2.540 56 A HA 0.681 5.001 4.320 0.000 0.000 0.297 56 A C -0.805 176.789 177.584 0.015 0.000 1.056 56 A CA -0.763 51.286 52.037 0.020 0.000 0.700 56 A CB 1.522 20.533 19.000 0.018 0.000 1.280 56 A HN 0.828 nan 8.150 nan 0.000 0.398 57 K N 0.688 121.093 120.400 0.008 0.000 2.144 57 K HA 0.672 4.992 4.320 0.000 0.000 0.270 57 K C -0.906 175.686 176.600 -0.013 0.000 1.005 57 K CA -0.316 55.969 56.287 -0.005 0.000 0.932 57 K CB 1.532 34.027 32.500 -0.009 0.000 1.021 57 K HN 0.459 nan 8.250 nan 0.000 0.462 58 V N 2.278 122.176 119.914 -0.025 0.000 2.841 58 V HA 0.311 4.431 4.120 0.000 0.000 0.310 58 V C -0.960 175.118 176.094 -0.026 0.000 1.090 58 V CA -0.986 61.299 62.300 -0.025 0.000 0.930 58 V CB 1.994 33.799 31.823 -0.029 0.000 1.014 58 V HN 0.656 nan 8.190 nan 0.000 0.425 59 R N 4.261 124.752 120.500 -0.015 0.000 2.229 59 R HA 0.555 4.895 4.340 0.000 0.000 0.332 59 R C -1.173 175.133 176.300 0.010 0.000 0.989 59 R CA -0.302 55.795 56.100 -0.004 0.000 0.842 59 R CB 0.328 30.622 30.300 -0.010 0.000 1.119 59 R HN 0.532 nan 8.270 nan 0.000 0.456 60 L N 3.899 125.135 121.223 0.021 0.000 2.379 60 L HA 0.267 4.607 4.340 0.000 0.000 0.269 60 L C 1.723 178.616 176.870 0.038 0.000 1.084 60 L CA 0.090 54.944 54.840 0.023 0.000 0.802 60 L CB 1.282 43.343 42.059 0.005 0.000 1.175 60 L HN 0.970 nan 8.230 nan 0.000 0.448 61 T N -2.280 112.294 114.554 0.033 0.000 2.881 61 T HA -0.144 4.206 4.350 0.000 0.000 0.270 61 T C 1.485 176.206 174.700 0.034 0.000 1.068 61 T CA 1.246 63.366 62.100 0.034 0.000 1.131 61 T CB -0.269 68.621 68.868 0.035 0.000 0.871 61 T HN 0.640 nan 8.240 nan 0.000 0.479 62 S N 0.597 116.308 115.700 0.018 0.000 2.723 62 S HA 0.331 4.801 4.470 0.000 0.000 0.231 62 S C 1.989 176.657 174.600 0.113 0.000 0.967 62 S CA 0.463 58.661 58.200 -0.004 0.000 0.958 62 S CB -1.281 61.833 63.200 -0.144 0.000 0.778 62 S HN 1.292 nan 8.310 nan 0.000 0.537 63 G N -0.279 108.601 108.800 0.133 0.000 2.328 63 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 63 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 63 G C 0.075 175.114 174.900 0.232 0.000 1.014 63 G CA 0.525 45.728 45.100 0.171 0.000 0.620 63 G HN 0.540 nan 8.290 nan 0.000 0.530 64 Y N 0.456 120.745 120.300 -0.020 0.000 2.240 64 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 64 Y C 1.131 177.000 175.900 -0.051 0.000 1.326 64 Y CA -0.558 57.522 58.100 -0.033 0.000 1.569 64 Y CB 0.540 38.973 38.460 -0.045 0.000 1.426 64 Y HN 0.222 nan 8.280 nan 0.000 0.587 65 E N 1.077 121.324 120.200 0.079 0.000 2.874 65 E HA 0.431 4.781 4.350 0.000 0.000 0.320 65 E C -1.823 174.764 176.600 -0.021 0.000 1.141 65 E CA -0.243 56.161 56.400 0.006 0.000 0.774 65 E CB 0.321 30.011 29.700 -0.016 0.000 1.542 65 E HN 0.452 nan 8.360 nan 0.000 0.380 66 V N 0.011 119.883 119.914 -0.070 0.000 3.234 66 V HA 0.697 4.817 4.120 0.000 0.000 0.317 66 V C 0.469 176.515 176.094 -0.080 0.000 1.081 66 V CA -0.449 61.787 62.300 -0.107 0.000 1.037 66 V CB 1.300 32.918 31.823 -0.341 0.000 1.148 66 V HN 0.501 nan 8.190 nan 0.000 0.453 67 T N -0.734 113.809 114.554 -0.019 0.000 2.867 67 T HA 0.880 5.230 4.350 0.000 0.000 0.282 67 T C -0.252 174.486 174.700 0.064 0.000 1.000 67 T CA 0.029 62.141 62.100 0.020 0.000 1.042 67 T CB 1.383 70.276 68.868 0.041 0.000 0.973 67 T HN 1.716 nan 8.240 nan 0.000 0.465 68 A N 1.803 124.663 122.820 0.067 0.000 2.485 68 A HA 0.743 5.063 4.320 0.000 0.000 0.292 68 A C -1.772 175.880 177.584 0.113 0.000 1.147 68 A CA -1.006 51.103 52.037 0.119 0.000 0.750 68 A CB 1.258 20.317 19.000 0.100 0.000 1.331 68 A HN 0.898 nan 8.150 nan 0.000 0.419 69 Y N 0.940 121.174 120.300 -0.109 0.000 2.360 69 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 69 Y C -0.100 175.654 175.900 -0.243 0.000 1.039 69 Y CA -1.450 56.514 58.100 -0.226 0.000 1.109 69 Y CB 1.191 39.409 38.460 -0.404 0.000 1.201 69 Y HN 0.575 nan 8.280 nan 0.000 0.458 70 I N 6.504 126.684 120.570 -0.651 0.000 2.347 70 I HA 0.464 4.634 4.170 0.000 0.000 0.283 70 I C -2.681 172.900 176.117 -0.894 0.000 1.058 70 I CA -2.107 58.826 61.300 -0.612 0.000 1.202 70 I CB 0.479 38.164 38.000 -0.526 0.000 1.386 70 I HN 0.389 nan 8.210 nan 0.000 0.475 71 P HA 0.069 nan 4.420 nan 0.000 0.273 71 P C 0.706 177.883 177.300 -0.205 0.000 1.248 71 P CA 0.702 63.511 63.100 -0.485 0.000 0.817 71 P CB 0.263 31.771 31.700 -0.319 0.000 0.995 72 G N -0.458 108.408 108.800 0.111 0.000 2.992 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.340 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.340 72 G C -0.838 174.115 174.900 0.087 0.000 1.539 72 G CA -0.562 44.702 45.100 0.272 0.000 0.997 72 G HN 0.568 nan 8.290 nan 0.000 0.561 73 E N 0.829 121.079 120.200 0.084 0.000 2.129 73 E HA 0.483 4.833 4.350 0.000 0.000 0.283 73 E C 0.768 177.406 176.600 0.063 0.000 1.080 73 E CA 0.527 56.958 56.400 0.052 0.000 0.867 73 E CB 0.650 30.369 29.700 0.031 0.000 1.056 73 E HN 1.971 nan 8.360 nan 0.000 0.404 74 G N 3.305 112.155 108.800 0.084 0.000 2.862 74 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 74 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 74 G C -0.768 174.243 174.900 0.185 0.000 1.134 74 G CA -0.386 44.788 45.100 0.123 0.000 0.791 74 G HN 0.772 nan 8.290 nan 0.000 0.592 75 H N 0.106 119.167 119.070 -0.014 0.000 2.981 75 H HA 0.704 5.260 4.556 0.000 0.000 0.327 75 H C -0.915 174.408 175.328 -0.009 0.000 1.342 75 H CA -0.730 55.308 56.048 -0.017 0.000 1.123 75 H CB 1.303 31.040 29.762 -0.042 0.000 1.851 75 H HN 1.043 nan 8.280 nan 0.000 0.531 76 N N 1.900 120.484 118.700 -0.194 0.000 2.573 76 N HA 0.410 5.150 4.740 0.000 0.000 0.262 76 N C -1.359 174.070 175.510 -0.135 0.000 1.029 76 N CA -0.487 52.430 53.050 -0.222 0.000 0.882 76 N CB 1.515 39.953 38.487 -0.083 0.000 1.204 76 N HN 0.551 nan 8.380 nan 0.000 0.519 77 L N 0.639 121.747 121.223 -0.192 0.000 2.513 77 L HA 0.431 4.771 4.340 0.000 0.000 0.261 77 L C -0.595 176.278 176.870 0.004 0.000 0.945 77 L CA -0.509 54.330 54.840 -0.001 0.000 0.848 77 L CB 2.611 44.770 42.059 0.166 0.000 1.334 77 L HN 0.422 nan 8.230 nan 0.000 0.407 78 Q N 0.566 120.388 119.800 0.036 0.000 2.587 78 Q HA 0.300 4.640 4.340 0.000 0.000 0.293 78 Q C 0.164 176.205 176.000 0.067 0.000 1.083 78 Q CA -0.853 54.980 55.803 0.049 0.000 0.792 78 Q CB 2.706 31.474 28.738 0.051 0.000 1.484 78 Q HN 0.609 nan 8.270 nan 0.000 0.446 79 E N 0.232 120.476 120.200 0.073 0.000 2.119 79 E HA -0.256 4.094 4.350 0.000 0.000 0.221 79 E C -0.303 176.268 176.600 -0.048 0.000 1.062 79 E CA 1.701 58.112 56.400 0.018 0.000 0.894 79 E CB -0.002 29.731 29.700 0.055 0.000 0.785 79 E HN 0.390 nan 8.360 nan 0.000 0.472 80 H N -1.469 117.607 119.070 0.010 0.000 2.511 80 H HA 0.471 5.027 4.556 0.000 0.000 0.346 80 H C -0.806 174.530 175.328 0.014 0.000 1.128 80 H CA 0.104 56.157 56.048 0.009 0.000 1.342 80 H CB 1.904 31.667 29.762 0.003 0.000 1.470 80 H HN -0.071 nan 8.280 nan 0.000 0.546 81 S N 0.912 116.683 115.700 0.118 0.000 2.670 81 S HA 0.065 4.535 4.470 0.000 0.000 0.328 81 S C -1.158 173.489 174.600 0.079 0.000 0.673 81 S CA -0.699 57.553 58.200 0.087 0.000 0.693 81 S CB -0.243 63.002 63.200 0.076 0.000 0.988 81 S HN 0.426 nan 8.310 nan 0.000 0.560 82 V N 4.699 124.661 119.914 0.081 0.000 2.740 82 V HA 0.606 4.726 4.120 0.000 0.000 0.303 82 V C 0.443 176.652 176.094 0.193 0.000 1.054 82 V CA 0.038 62.403 62.300 0.108 0.000 1.106 82 V CB 1.201 33.044 31.823 0.033 0.000 0.957 82 V HN 0.673 nan 8.190 nan 0.000 0.486 83 V N 4.165 124.214 119.914 0.225 0.000 3.216 83 V HA 0.470 4.590 4.120 0.000 0.000 0.302 83 V C -0.966 175.197 176.094 0.115 0.000 1.286 83 V CA -0.755 61.640 62.300 0.158 0.000 1.048 83 V CB 2.126 33.995 31.823 0.076 0.000 1.081 83 V HN 0.652 nan 8.190 nan 0.000 0.442 84 L N 2.348 123.531 121.223 -0.068 0.000 2.313 84 L HA 0.692 5.032 4.340 0.000 0.000 0.283 84 L C -0.747 176.117 176.870 -0.009 0.000 1.013 84 L CA -0.051 54.716 54.840 -0.122 0.000 0.816 84 L CB 1.192 42.996 42.059 -0.424 0.000 1.236 84 L HN 0.521 nan 8.230 nan 0.000 0.419 85 I N 4.436 125.053 120.570 0.079 0.000 2.532 85 I HA 0.350 4.520 4.170 0.000 0.000 0.292 85 I C 1.098 177.385 176.117 0.283 0.000 1.014 85 I CA 0.336 61.728 61.300 0.154 0.000 1.340 85 I CB 1.305 39.371 38.000 0.110 0.000 1.422 85 I HN 0.693 nan 8.210 nan 0.000 0.528 86 R N 3.213 123.895 120.500 0.304 0.000 2.453 86 R HA 0.295 4.635 4.340 0.000 0.000 0.233 86 R C 0.215 176.599 176.300 0.139 0.000 0.895 86 R CA 0.520 56.800 56.100 0.301 0.000 1.028 86 R CB 0.452 30.923 30.300 0.285 0.000 1.255 86 R HN 0.882 nan 8.270 nan 0.000 0.571 87 G N -0.058 108.874 108.800 0.220 0.000 3.276 87 G HA2 0.051 4.011 3.960 0.000 0.000 0.679 87 G HA3 0.051 4.011 3.960 0.000 0.000 0.679 87 G C -0.113 174.716 174.900 -0.118 0.000 0.911 87 G CA -0.073 45.009 45.100 -0.031 0.000 0.797 87 G HN 0.654 nan 8.290 nan 0.000 0.503 88 G N 2.667 111.377 108.800 -0.149 0.000 1.853 88 G HA2 0.633 4.593 3.960 0.000 0.000 0.225 88 G HA3 0.633 4.593 3.960 0.000 0.000 0.225 88 G C 0.065 174.948 174.900 -0.029 0.000 1.960 88 G CA 0.254 45.258 45.100 -0.160 0.000 0.909 88 G HN 1.620 nan 8.290 nan 0.000 0.599 89 R N -0.260 120.199 120.500 -0.069 0.000 3.026 89 R HA 0.391 4.731 4.340 0.000 0.000 0.284 89 R C -0.639 175.697 176.300 0.061 0.000 1.013 89 R CA -0.170 55.925 56.100 -0.009 0.000 1.188 89 R CB 0.410 30.681 30.300 -0.049 0.000 1.151 89 R HN 0.398 nan 8.270 nan 0.000 0.514 90 V N 1.276 121.197 119.914 0.013 0.000 2.454 90 V HA 0.082 4.202 4.120 0.000 0.000 0.267 90 V C -0.256 175.799 176.094 -0.065 0.000 0.993 90 V CA -0.878 61.400 62.300 -0.038 0.000 0.836 90 V CB 1.032 32.736 31.823 -0.198 0.000 1.055 90 V HN 0.738 nan 8.190 nan 0.000 0.452 91 K N 2.574 122.949 120.400 -0.042 0.000 3.053 91 K HA -0.104 4.216 4.320 0.000 0.000 0.234 91 K C 0.409 176.979 176.600 -0.050 0.000 0.848 91 K CA 1.342 57.605 56.287 -0.039 0.000 1.081 91 K CB -0.829 31.654 32.500 -0.029 0.000 1.020 91 K HN 0.811 nan 8.250 nan 0.000 0.293 92 D N -0.807 119.554 120.400 -0.065 0.000 1.521 92 D HA 0.046 4.687 4.640 0.000 0.000 0.712 92 D C -0.886 175.370 176.300 -0.072 0.000 0.743 92 D CA -0.212 53.746 54.000 -0.070 0.000 1.202 92 D CB 0.050 40.792 40.800 -0.097 0.000 1.434 92 D HN 0.212 nan 8.370 nan 0.000 0.482 93 L N 2.740 123.904 121.223 -0.097 0.000 2.270 93 L HA 0.516 4.856 4.340 0.000 0.000 0.286 93 L C -2.297 174.549 176.870 -0.040 0.000 1.059 93 L CA -1.661 53.133 54.840 -0.077 0.000 0.839 93 L CB 0.963 42.951 42.059 -0.117 0.000 1.221 93 L HN -0.071 nan 8.230 nan 0.000 0.431 94 P HA 0.101 nan 4.420 nan 0.000 0.263 94 P C 0.900 178.203 177.300 0.005 0.000 1.195 94 P CA 0.546 63.641 63.100 -0.008 0.000 0.762 94 P CB 1.002 32.698 31.700 -0.006 0.000 0.799 95 G N 1.567 110.379 108.800 0.020 0.000 2.195 95 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 95 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 95 G C -0.104 174.837 174.900 0.068 0.000 0.990 95 G CA -0.282 44.842 45.100 0.041 0.000 0.639 95 G HN 0.503 nan 8.290 nan 0.000 0.514 96 V N 1.755 121.701 119.914 0.054 0.000 2.333 96 V HA 0.549 4.669 4.120 0.000 0.000 0.274 96 V C 0.989 177.149 176.094 0.110 0.000 1.028 96 V CA -0.419 61.935 62.300 0.090 0.000 0.851 96 V CB 1.199 33.038 31.823 0.027 0.000 1.000 96 V HN 0.345 nan 8.190 nan 0.000 0.456 97 R N 3.113 123.749 120.500 0.227 0.000 2.565 97 R HA 0.330 4.670 4.340 0.000 0.000 0.347 97 R C -1.120 175.087 176.300 -0.155 0.000 1.010 97 R CA -0.027 56.097 56.100 0.040 0.000 1.126 97 R CB 0.742 31.019 30.300 -0.038 0.000 1.331 97 R HN 0.638 nan 8.270 nan 0.000 0.552 98 Y N -1.283 119.087 120.300 0.115 0.000 2.571 98 Y HA 0.385 4.935 4.550 0.000 0.000 0.341 98 Y C -0.134 175.908 175.900 0.236 0.000 1.076 98 Y CA -1.352 56.840 58.100 0.152 0.000 1.029 98 Y CB 1.022 39.542 38.460 0.101 0.000 1.308 98 Y HN -0.085 nan 8.280 nan 0.000 0.461 99 H N 0.910 120.106 119.070 0.210 0.000 2.567 99 H HA 0.613 5.169 4.556 0.000 0.000 0.345 99 H C -0.678 174.716 175.328 0.111 0.000 1.169 99 H CA -0.739 55.401 56.048 0.154 0.000 1.227 99 H CB 1.379 31.199 29.762 0.097 0.000 1.607 99 H HN 0.538 nan 8.280 nan 0.000 0.534 100 I N 2.112 122.751 120.570 0.114 0.000 2.385 100 I HA 0.135 4.305 4.170 0.000 0.000 0.294 100 I C -0.276 175.851 176.117 0.016 0.000 0.988 100 I CA -0.843 60.484 61.300 0.044 0.000 1.265 100 I CB 1.396 39.381 38.000 -0.025 0.000 1.388 100 I HN 0.163 nan 8.210 nan 0.000 0.480 101 V N 7.053 126.961 119.914 -0.010 0.000 2.555 101 V HA 0.210 4.330 4.120 0.000 0.000 0.286 101 V C 0.411 176.451 176.094 -0.090 0.000 1.044 101 V CA -0.566 61.694 62.300 -0.065 0.000 1.026 101 V CB 0.705 32.432 31.823 -0.160 0.000 0.981 101 V HN 0.566 nan 8.190 nan 0.000 0.480 102 R N 3.300 123.750 120.500 -0.084 0.000 2.254 102 R HA 0.524 4.864 4.340 0.000 0.000 0.318 102 R C 0.992 177.264 176.300 -0.048 0.000 1.031 102 R CA 0.254 56.322 56.100 -0.053 0.000 0.905 102 R CB 0.782 31.063 30.300 -0.031 0.000 1.050 102 R HN 1.130 nan 8.270 nan 0.000 0.456 103 G N 0.805 109.583 108.800 -0.036 0.000 2.131 103 G HA2 -0.211 3.749 3.960 0.000 0.000 0.201 103 G HA3 -0.211 3.749 3.960 0.000 0.000 0.201 103 G C -0.518 174.342 174.900 -0.068 0.000 1.000 103 G CA -0.152 44.929 45.100 -0.032 0.000 0.680 103 G HN 0.403 nan 8.290 nan 0.000 0.514 104 V N 0.578 120.428 119.914 -0.108 0.000 2.623 104 V HA 0.719 4.839 4.120 0.000 0.000 0.304 104 V C 0.689 176.728 176.094 -0.091 0.000 1.054 104 V CA -0.555 61.622 62.300 -0.206 0.000 0.882 104 V CB 0.884 32.422 31.823 -0.475 0.000 1.002 104 V HN 0.667 nan 8.190 nan 0.000 0.424 105 Y N 1.430 121.713 120.300 -0.029 0.000 2.920 105 Y HA -0.319 4.231 4.550 0.000 0.000 0.465 105 Y C 1.132 177.027 175.900 -0.008 0.000 1.213 105 Y CA 0.186 58.276 58.100 -0.017 0.000 2.445 105 Y CB -0.623 37.828 38.460 -0.016 0.000 1.249 105 Y HN 0.656 nan 8.280 nan 0.000 0.635 106 D N 1.186 121.706 120.400 0.201 0.000 2.400 106 D HA 0.148 4.788 4.640 0.000 0.000 0.242 106 D C 0.292 176.640 176.300 0.080 0.000 1.077 106 D CA 1.188 55.250 54.000 0.103 0.000 0.943 106 D CB -0.413 40.434 40.800 0.080 0.000 0.882 106 D HN 0.503 nan 8.370 nan 0.000 0.529 107 A N 0.823 123.691 122.820 0.080 0.000 2.444 107 A HA 0.585 4.905 4.320 0.000 0.000 0.332 107 A C 0.678 178.282 177.584 0.033 0.000 1.430 107 A CA -0.600 51.466 52.037 0.048 0.000 0.975 107 A CB 0.394 19.407 19.000 0.022 0.000 1.147 107 A HN 0.139 nan 8.150 nan 0.000 0.524 108 A N 2.228 125.069 122.820 0.035 0.000 2.455 108 A HA 0.533 4.853 4.320 0.000 0.000 0.244 108 A C 1.077 178.680 177.584 0.032 0.000 1.099 108 A CA 0.491 52.546 52.037 0.029 0.000 0.786 108 A CB -0.211 18.804 19.000 0.025 0.000 1.051 108 A HN 1.442 nan 8.150 nan 0.000 0.508 109 G N -1.728 107.091 108.800 0.033 0.000 2.525 109 G HA2 0.472 4.432 3.960 0.000 0.000 0.287 109 G HA3 0.472 4.432 3.960 0.000 0.000 0.287 109 G C -0.520 174.418 174.900 0.064 0.000 1.350 109 G CA -0.358 44.770 45.100 0.046 0.000 1.039 109 G HN 0.881 nan 8.290 nan 0.000 0.513 110 V N 0.865 120.835 119.914 0.092 0.000 2.368 110 V HA 0.215 4.335 4.120 0.000 0.000 0.266 110 V C 0.657 176.779 176.094 0.047 0.000 1.045 110 V CA -0.685 61.671 62.300 0.093 0.000 0.899 110 V CB 0.938 32.855 31.823 0.156 0.000 1.006 110 V HN 0.703 nan 8.190 nan 0.000 0.470 111 K N 4.662 125.083 120.400 0.034 0.000 2.436 111 K HA 0.047 4.367 4.320 0.000 0.000 0.282 111 K C 0.184 176.786 176.600 0.003 0.000 1.044 111 K CA 0.330 56.627 56.287 0.016 0.000 1.028 111 K CB 0.070 32.578 32.500 0.014 0.000 0.919 111 K HN 0.797 nan 8.250 nan 0.000 0.474 112 D N 0.530 120.929 120.400 -0.003 0.000 2.748 112 D HA -0.160 4.480 4.640 0.000 0.000 0.189 112 D C -0.418 175.866 176.300 -0.028 0.000 0.982 112 D CA 0.816 54.809 54.000 -0.012 0.000 1.017 112 D CB -0.719 40.074 40.800 -0.012 0.000 1.076 112 D HN 0.568 nan 8.370 nan 0.000 0.446 113 R N 1.783 122.261 120.500 -0.037 0.000 2.502 113 R HA 0.111 4.451 4.340 0.000 0.000 0.292 113 R C 0.811 177.078 176.300 -0.056 0.000 0.998 113 R CA 0.841 56.895 56.100 -0.077 0.000 1.056 113 R CB 0.167 30.403 30.300 -0.107 0.000 0.939 113 R HN 0.219 nan 8.270 nan 0.000 0.411 114 K N 3.080 123.442 120.400 -0.063 0.000 2.483 114 K HA 0.166 4.486 4.320 0.000 0.000 0.206 114 K C 0.281 176.856 176.600 -0.042 0.000 1.086 114 K CA -0.376 55.886 56.287 -0.041 0.000 1.052 114 K CB 0.761 33.243 32.500 -0.030 0.000 0.904 114 K HN 0.364 nan 8.250 nan 0.000 0.557 115 K N 0.825 121.184 120.400 -0.067 0.000 4.564 115 K HA 0.252 4.572 4.320 0.000 0.000 0.234 115 K C 0.310 176.886 176.600 -0.040 0.000 1.062 115 K CA -0.147 56.107 56.287 -0.055 0.000 1.948 115 K CB -0.295 32.163 32.500 -0.071 0.000 2.935 115 K HN -0.261 nan 8.250 nan 0.000 0.681 116 S N 3.249 118.922 115.700 -0.045 0.000 3.232 116 S HA 0.064 4.534 4.470 0.000 0.000 0.298 116 S C 1.053 175.688 174.600 0.058 0.000 1.159 116 S CA 0.126 58.341 58.200 0.025 0.000 1.240 116 S CB -0.373 62.876 63.200 0.080 0.000 1.584 116 S HN 0.230 nan 8.310 nan 0.000 0.558 117 R N 1.169 121.700 120.500 0.051 0.000 2.210 117 R HA 0.025 4.365 4.340 0.000 0.000 0.203 117 R C 2.497 178.865 176.300 0.114 0.000 1.010 117 R CA 0.687 56.833 56.100 0.077 0.000 1.008 117 R CB -0.351 29.970 30.300 0.035 0.000 0.923 117 R HN 0.565 nan 8.270 nan 0.000 0.469 118 S N 1.370 117.126 115.700 0.092 0.000 2.374 118 S HA -0.150 4.320 4.470 0.000 0.000 0.227 118 S C 0.684 175.341 174.600 0.094 0.000 1.037 118 S CA 1.276 59.520 58.200 0.074 0.000 1.024 118 S CB 0.043 63.279 63.200 0.060 0.000 0.861 118 S HN 0.197 nan 8.310 nan 0.000 0.456 119 K N -0.645 119.853 120.400 0.163 0.000 2.098 119 K HA 0.338 4.658 4.320 0.000 0.000 0.257 119 K C -0.102 176.686 176.600 0.312 0.000 0.999 119 K CA -0.165 56.212 56.287 0.151 0.000 0.924 119 K CB 0.295 32.915 32.500 0.200 0.000 1.028 119 K HN 0.335 nan 8.250 nan 0.000 0.466 120 Y N -0.645 119.668 120.300 0.020 0.000 4.779 120 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 120 Y C 0.781 176.681 175.900 -0.000 0.000 0.973 120 Y CA 1.032 59.138 58.100 0.010 0.000 1.792 120 Y CB -2.147 36.320 38.460 0.011 0.000 1.120 120 Y HN 1.038 nan 8.280 nan 0.000 0.450 121 G N 1.407 110.276 108.800 0.114 0.000 2.269 121 G HA2 0.012 3.972 3.960 0.000 0.000 0.237 121 G HA3 0.012 3.972 3.960 0.000 0.000 0.237 121 G C -0.236 174.703 174.900 0.064 0.000 0.761 121 G CA 0.864 45.999 45.100 0.058 0.000 1.141 121 G HN 0.652 nan 8.290 nan 0.000 0.319 122 T N 3.463 118.052 114.554 0.059 0.000 3.032 122 T HA 0.421 4.771 4.350 0.000 0.000 0.312 122 T C 0.020 174.737 174.700 0.027 0.000 1.078 122 T CA -1.037 61.088 62.100 0.042 0.000 1.028 122 T CB 1.562 70.456 68.868 0.043 0.000 1.091 122 T HN 0.488 nan 8.240 nan 0.000 0.457 123 K N 2.012 122.423 120.400 0.019 0.000 2.326 123 K HA 0.172 4.492 4.320 0.000 0.000 0.275 123 K C 0.361 176.967 176.600 0.010 0.000 1.018 123 K CA -0.524 55.771 56.287 0.013 0.000 0.962 123 K CB 0.858 33.364 32.500 0.010 0.000 0.953 123 K HN 0.524 nan 8.250 nan 0.000 0.475 124 K N 4.876 125.281 120.400 0.009 0.000 2.315 124 K HA 0.011 4.331 4.320 0.000 0.000 0.281 124 K C -1.808 174.794 176.600 0.004 0.000 1.086 124 K CA -0.889 55.401 56.287 0.006 0.000 1.042 124 K CB 0.007 32.511 32.500 0.006 0.000 0.949 124 K HN 0.311 nan 8.250 nan 0.000 0.450 125 P HA -0.020 nan 4.420 nan 0.000 0.268 125 P C -1.022 176.279 177.300 0.001 0.000 1.205 125 P CA -0.232 62.868 63.100 0.001 0.000 0.771 125 P CB 0.854 32.554 31.700 -0.001 0.000 0.858 126 K N 2.335 122.736 120.400 0.001 0.000 2.297 126 K HA 0.067 4.387 4.320 0.000 0.000 0.286 126 K C 0.966 177.566 176.600 -0.000 0.000 1.053 126 K CA 0.233 56.520 56.287 0.001 0.000 0.940 126 K CB 0.147 32.647 32.500 0.001 0.000 1.019 126 K HN 0.337 nan 8.250 nan 0.000 0.475 127 E N 3.347 123.547 120.200 -0.000 0.000 2.478 127 E HA -0.014 4.336 4.350 0.000 0.000 0.198 127 E C -0.183 176.417 176.600 -0.001 0.000 1.046 127 E CA 0.598 56.998 56.400 -0.001 0.000 0.870 127 E CB -0.076 29.624 29.700 -0.001 0.000 0.818 127 E HN 0.755 nan 8.360 nan 0.000 0.527 128 A N 0.281 123.101 122.820 -0.000 0.000 2.546 128 A HA -0.001 4.319 4.320 0.000 0.000 0.295 128 A C 0.145 177.729 177.584 -0.000 0.000 1.455 128 A CA 0.599 52.636 52.037 -0.000 0.000 0.730 128 A CB -1.798 17.202 19.000 -0.000 0.000 1.111 128 A HN 0.472 nan 8.150 nan 0.000 0.411 129 A N 0.000 122.820 122.820 0.000 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486