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 3ohc_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 0.000 177.300 177.300 -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 31.700 31.700 -0.001 0.000 0.726 6 T N -0.368 114.186 114.554 -0.001 0.000 2.903 6 T HA 0.161 4.511 4.350 -0.000 0.000 0.314 6 T C 1.674 176.373 174.700 -0.001 0.000 1.078 6 T CA -0.687 61.412 62.100 -0.001 0.000 1.114 6 T CB 0.759 69.627 68.868 -0.001 0.000 0.987 6 T HN 0.235 nan 8.240 nan 0.000 0.548 7 I N 1.668 122.238 120.570 -0.001 0.000 2.151 7 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 7 I C 2.679 178.795 176.117 -0.001 0.000 1.080 7 I CA 1.626 62.925 61.300 -0.001 0.000 1.339 7 I CB -1.652 36.348 38.000 -0.001 0.000 1.039 7 I HN 0.872 nan 8.210 nan 0.000 0.409 8 N N 0.757 119.456 118.700 -0.001 0.000 2.037 8 N HA -0.271 4.469 4.740 -0.000 0.000 0.196 8 N C 1.838 177.348 175.510 -0.000 0.000 1.034 8 N CA 1.710 54.760 53.050 -0.000 0.000 0.861 8 N CB 0.005 38.492 38.487 -0.000 0.000 1.039 8 N HN 0.499 nan 8.380 nan 0.000 0.427 9 Q N -0.007 119.792 119.800 -0.001 0.000 2.112 9 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 9 Q C 2.218 178.218 176.000 -0.001 0.000 0.987 9 Q CA 1.380 57.183 55.803 -0.001 0.000 0.858 9 Q CB -0.107 28.631 28.738 -0.001 0.000 0.905 9 Q HN 0.379 nan 8.270 nan 0.000 0.420 10 L N -0.539 120.684 121.223 -0.001 0.000 2.141 10 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 10 L C 2.205 179.075 176.870 -0.001 0.000 1.094 10 L CA 0.927 55.766 54.840 -0.001 0.000 0.763 10 L CB -0.435 41.624 42.059 -0.001 0.000 0.908 10 L HN 0.038 nan 8.230 nan 0.000 0.437 11 V N -0.727 119.187 119.914 -0.000 0.000 2.594 11 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 11 V C 2.420 178.514 176.094 -0.000 0.000 1.069 11 V CA 1.464 63.764 62.300 -0.000 0.000 1.082 11 V CB -0.714 31.108 31.823 -0.000 0.000 0.680 11 V HN 0.398 nan 8.190 nan 0.000 0.469 12 R N 0.348 120.847 120.500 -0.000 0.000 2.013 12 R HA 0.060 4.400 4.340 -0.000 0.000 0.201 12 R C 2.380 178.679 176.300 -0.000 0.000 1.312 12 R CA 0.605 56.705 56.100 -0.000 0.000 1.076 12 R CB -0.536 29.764 30.300 -0.000 0.000 0.817 12 R HN 0.175 nan 8.270 nan 0.000 0.494 13 K N 0.141 120.540 120.400 -0.000 0.000 2.034 13 K HA -0.096 4.224 4.320 -0.000 0.000 0.214 13 K C 0.719 177.319 176.600 -0.000 0.000 1.051 13 K CA 1.470 57.757 56.287 -0.000 0.000 0.931 13 K CB -0.784 31.716 32.500 -0.001 0.000 0.715 13 K HN 0.648 nan 8.250 nan 0.000 0.446 14 G N 0.195 108.995 108.800 -0.001 0.000 2.785 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.685 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.685 14 G C -1.056 173.843 174.900 -0.001 0.000 1.480 14 G CA -0.547 44.553 45.100 -0.001 0.000 0.915 14 G HN 0.096 nan 8.290 nan 0.000 0.576 15 R N 0.509 121.009 120.500 -0.001 0.000 2.539 15 R HA 0.372 4.712 4.340 -0.000 0.000 0.275 15 R C 0.617 176.916 176.300 -0.001 0.000 1.077 15 R CA -0.364 55.735 56.100 -0.001 0.000 1.097 15 R CB 0.995 31.294 30.300 -0.001 0.000 1.018 15 R HN 0.792 nan 8.270 nan 0.000 0.483 16 E N 2.163 122.362 120.200 -0.001 0.000 2.156 16 E HA 0.089 4.439 4.350 -0.000 0.000 0.279 16 E C -0.596 176.003 176.600 -0.001 0.000 0.965 16 E CA -0.691 55.708 56.400 -0.001 0.000 0.789 16 E CB 0.987 30.686 29.700 -0.001 0.000 1.098 16 E HN 0.053 nan 8.360 nan 0.000 0.397 17 K N 3.472 123.871 120.400 -0.001 0.000 2.382 17 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 17 K C 1.146 177.744 176.600 -0.002 0.000 1.009 17 K CA 0.160 56.446 56.287 -0.002 0.000 0.970 17 K CB 1.247 33.746 32.500 -0.002 0.000 0.934 17 K HN 0.535 nan 8.250 nan 0.000 0.479 18 V N 2.279 122.191 119.914 -0.003 0.000 2.222 18 V HA -0.064 4.056 4.120 -0.000 0.000 0.240 18 V C 0.742 176.835 176.094 -0.003 0.000 1.040 18 V CA 1.079 63.377 62.300 -0.003 0.000 0.988 18 V CB -0.826 30.995 31.823 -0.004 0.000 0.633 18 V HN 1.100 nan 8.190 nan 0.000 0.452 19 R N 0.879 121.377 120.500 -0.003 0.000 1.181 19 R HA -0.108 4.232 4.340 -0.000 0.000 0.422 19 R C -0.657 175.641 176.300 -0.004 0.000 1.335 19 R CA 0.631 56.730 56.100 -0.003 0.000 1.047 19 R CB -0.463 29.836 30.300 -0.002 0.000 3.189 19 R HN 0.955 nan 8.270 nan 0.000 0.504 20 K N 3.510 123.907 120.400 -0.005 0.000 2.295 20 K HA 0.510 4.830 4.320 -0.000 0.000 0.239 20 K C -1.025 175.571 176.600 -0.006 0.000 0.991 20 K CA -0.922 55.361 56.287 -0.007 0.000 0.845 20 K CB 1.301 33.795 32.500 -0.010 0.000 1.197 20 K HN 0.337 nan 8.250 nan 0.000 0.441 21 K N 0.667 121.063 120.400 -0.007 0.000 2.258 21 K HA 0.143 4.463 4.320 -0.000 0.000 0.284 21 K C -0.185 176.408 176.600 -0.011 0.000 1.051 21 K CA -0.250 56.033 56.287 -0.006 0.000 0.923 21 K CB 1.327 33.824 32.500 -0.005 0.000 1.046 21 K HN 0.618 nan 8.250 nan 0.000 0.474 22 S N 2.953 118.648 115.700 -0.007 0.000 2.560 22 S HA -0.037 4.433 4.470 -0.000 0.000 0.323 22 S C 0.808 175.395 174.600 -0.022 0.000 1.191 22 S CA -0.107 58.085 58.200 -0.013 0.000 1.231 22 S CB -0.227 62.970 63.200 -0.005 0.000 1.224 22 S HN 0.561 nan 8.310 nan 0.000 0.545 23 K N 3.074 123.451 120.400 -0.038 0.000 2.589 23 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 23 K C -0.350 176.189 176.600 -0.101 0.000 1.042 23 K CA 0.620 56.869 56.287 -0.063 0.000 0.940 23 K CB 0.040 32.500 32.500 -0.068 0.000 0.776 23 K HN 0.483 nan 8.250 nan 0.000 0.487 24 V N 1.836 121.713 119.914 -0.062 0.000 2.674 24 V HA 0.104 4.224 4.120 -0.000 0.000 0.279 24 V C -2.593 173.543 176.094 0.071 0.000 1.051 24 V CA -1.162 61.115 62.300 -0.039 0.000 0.912 24 V CB 1.891 33.682 31.823 -0.054 0.000 1.044 24 V HN 0.022 nan 8.190 nan 0.000 0.464 25 P HA 0.244 nan 4.420 nan 0.000 0.225 25 P C 0.668 177.912 177.300 -0.094 0.000 1.813 25 P CA -0.065 63.038 63.100 0.005 0.000 1.013 25 P CB 0.785 32.471 31.700 -0.024 0.000 1.961 26 A N 1.994 124.824 122.820 0.017 0.000 2.252 26 A HA 0.145 4.465 4.320 -0.000 0.000 0.207 26 A C 0.922 178.425 177.584 -0.135 0.000 1.194 26 A CA 0.522 52.498 52.037 -0.102 0.000 0.809 26 A CB -0.534 18.481 19.000 0.024 0.000 0.814 26 A HN 0.357 nan 8.150 nan 0.000 0.482 27 L N -2.898 118.249 121.223 -0.127 0.000 8.004 27 L HA -0.170 4.170 4.340 -0.000 0.000 0.053 27 L C 0.237 177.087 176.870 -0.033 0.000 1.592 27 L CA 1.113 55.900 54.840 -0.089 0.000 1.259 27 L CB -1.405 40.601 42.059 -0.088 0.000 3.057 27 L HN 0.410 nan 8.230 nan 0.000 1.251 28 K N 2.311 122.702 120.400 -0.015 0.000 2.979 28 K HA 0.218 4.538 4.320 -0.000 0.000 0.250 28 K C 1.024 177.616 176.600 -0.012 0.000 1.038 28 K CA 0.813 57.099 56.287 -0.003 0.000 1.121 28 K CB -1.128 31.376 32.500 0.007 0.000 1.173 28 K HN 0.805 nan 8.250 nan 0.000 0.271 29 G N 0.898 109.686 108.800 -0.020 0.000 2.379 29 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.297 29 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.297 29 G C 0.228 175.100 174.900 -0.045 0.000 1.004 29 G CA 0.315 45.396 45.100 -0.030 0.000 0.921 29 G HN 0.625 nan 8.290 nan 0.000 0.511 30 A N -0.197 122.593 122.820 -0.049 0.000 2.388 30 A HA 0.710 5.030 4.320 -0.000 0.000 0.257 30 A C 0.169 177.670 177.584 -0.138 0.000 1.095 30 A CA -0.413 51.592 52.037 -0.054 0.000 0.791 30 A CB 0.563 19.551 19.000 -0.021 0.000 1.029 30 A HN 0.181 nan 8.150 nan 0.000 0.489 31 P HA -0.053 nan 4.420 nan 0.000 0.214 31 P C -0.250 176.487 177.300 -0.939 0.000 1.163 31 P CA 1.449 64.234 63.100 -0.525 0.000 0.889 31 P CB -0.009 31.536 31.700 -0.258 0.000 0.790 32 F N -3.879 116.079 119.950 0.014 0.000 2.715 32 F HA 0.634 5.161 4.527 -0.000 0.000 0.318 32 F C 0.188 175.989 175.800 0.003 0.000 1.141 32 F CA -1.127 56.882 58.000 0.015 0.000 0.950 32 F CB 1.178 40.188 39.000 0.016 0.000 1.374 32 F HN -0.514 nan 8.300 nan 0.000 0.477 33 R N 0.536 121.159 120.500 0.204 0.000 2.725 33 R HA 0.547 4.887 4.340 -0.000 0.000 0.277 33 R C -1.261 175.099 176.300 0.100 0.000 0.987 33 R CA -0.793 55.362 56.100 0.091 0.000 0.901 33 R CB 2.194 32.478 30.300 -0.026 0.000 1.207 33 R HN 0.745 nan 8.270 nan 0.000 0.463 34 R N 1.253 121.806 120.500 0.088 0.000 2.500 34 R HA 0.763 5.103 4.340 -0.000 0.000 0.277 34 R C -0.768 175.540 176.300 0.013 0.000 1.026 34 R CA -0.194 55.961 56.100 0.092 0.000 1.058 34 R CB 1.368 31.702 30.300 0.056 0.000 1.078 34 R HN 0.805 nan 8.270 nan 0.000 0.509 35 G N 0.712 109.513 108.800 0.002 0.000 2.495 35 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 35 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 35 G C -1.886 172.995 174.900 -0.031 0.000 1.397 35 G CA -0.580 44.505 45.100 -0.026 0.000 0.790 35 G HN 0.480 nan 8.290 nan 0.000 0.486 36 V N -0.723 119.166 119.914 -0.042 0.000 2.864 36 V HA 0.466 4.586 4.120 -0.000 0.000 0.314 36 V C 0.003 176.065 176.094 -0.053 0.000 1.073 36 V CA -0.731 61.541 62.300 -0.047 0.000 0.956 36 V CB 1.846 33.629 31.823 -0.066 0.000 1.023 36 V HN 0.990 nan 8.190 nan 0.000 0.435 37 C N 2.177 121.447 119.300 -0.049 0.000 2.499 37 C HA 0.310 4.770 4.460 -0.000 0.000 0.386 37 C C 1.996 176.938 174.990 -0.079 0.000 1.293 37 C CA 0.294 59.283 59.018 -0.049 0.000 1.884 37 C CB 0.276 27.997 27.740 -0.032 0.000 2.509 37 C HN 1.078 nan 8.230 nan 0.000 0.566 38 T N 2.223 116.739 114.554 -0.065 0.000 2.814 38 T HA 0.061 4.411 4.350 -0.000 0.000 0.254 38 T C 0.562 175.236 174.700 -0.043 0.000 1.037 38 T CA 1.239 63.296 62.100 -0.073 0.000 1.143 38 T CB 0.187 69.025 68.868 -0.049 0.000 0.866 38 T HN 0.515 nan 8.240 nan 0.000 0.431 39 V N 1.162 121.064 119.914 -0.019 0.000 3.001 39 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 39 V C -0.948 175.149 176.094 0.005 0.000 1.099 39 V CA -0.913 61.388 62.300 0.002 0.000 0.989 39 V CB 2.263 34.092 31.823 0.010 0.000 1.040 39 V HN 0.051 nan 8.190 nan 0.000 0.434 40 V N 3.582 123.510 119.914 0.023 0.000 2.398 40 V HA 0.553 4.673 4.120 -0.000 0.000 0.282 40 V C 0.053 176.179 176.094 0.055 0.000 1.014 40 V CA -0.399 61.917 62.300 0.027 0.000 0.838 40 V CB 1.231 33.077 31.823 0.038 0.000 1.018 40 V HN 0.893 nan 8.190 nan 0.000 0.432 41 R N 2.156 122.687 120.500 0.052 0.000 3.307 41 R HA 0.746 5.086 4.340 -0.000 0.000 0.227 41 R C -0.694 175.652 176.300 0.077 0.000 1.645 41 R CA -0.341 55.795 56.100 0.060 0.000 1.015 41 R CB 2.127 32.454 30.300 0.046 0.000 1.832 41 R HN 0.531 nan 8.270 nan 0.000 0.533 42 T N 1.369 115.965 114.554 0.070 0.000 3.262 42 T HA 0.286 4.636 4.350 -0.000 0.000 0.336 42 T C -0.298 174.442 174.700 0.066 0.000 0.911 42 T CA -0.594 61.554 62.100 0.079 0.000 1.154 42 T CB -0.173 68.739 68.868 0.073 0.000 1.007 42 T HN 0.405 nan 8.240 nan 0.000 0.488 43 V N 2.531 122.489 119.914 0.072 0.000 3.653 43 V HA 0.966 5.085 4.120 -0.000 0.000 0.282 43 V C 0.418 176.543 176.094 0.051 0.000 0.993 43 V CA -0.065 62.268 62.300 0.055 0.000 0.986 43 V CB 0.990 32.843 31.823 0.051 0.000 1.249 43 V HN 0.979 nan 8.190 nan 0.000 0.423 44 T N -1.929 112.646 114.554 0.035 0.000 2.886 44 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 44 T C -2.782 171.927 174.700 0.016 0.000 1.012 44 T CA -1.649 60.468 62.100 0.029 0.000 0.982 44 T CB 1.383 70.266 68.868 0.024 0.000 1.018 44 T HN 0.745 nan 8.240 nan 0.000 0.451 45 P HA 0.252 nan 4.420 nan 0.000 0.271 45 P C 0.196 177.494 177.300 -0.004 0.000 1.238 45 P CA -0.564 62.534 63.100 -0.003 0.000 0.794 45 P CB 0.637 32.337 31.700 0.001 0.000 0.959 46 K N 0.698 121.091 120.400 -0.012 0.000 3.336 46 K HA 0.133 4.453 4.320 -0.000 0.000 0.252 46 K C 1.569 178.164 176.600 -0.007 0.000 1.031 46 K CA -0.432 55.849 56.287 -0.010 0.000 1.690 46 K CB -0.158 32.331 32.500 -0.017 0.000 2.591 46 K HN 0.133 nan 8.250 nan 0.000 0.798 47 K N 0.163 120.558 120.400 -0.009 0.000 2.200 47 K HA -0.198 4.122 4.320 -0.000 0.000 0.232 47 K C -1.185 175.413 176.600 -0.004 0.000 0.841 47 K CA 2.552 58.835 56.287 -0.006 0.000 1.002 47 K CB -0.917 31.579 32.500 -0.008 0.000 0.576 47 K HN 0.409 nan 8.250 nan 0.000 0.748 48 P HA 0.158 nan 4.420 nan 0.000 0.274 48 P C -0.896 176.404 177.300 0.001 0.000 1.352 48 P CA 0.182 63.281 63.100 -0.001 0.000 0.947 48 P CB 0.192 31.891 31.700 -0.001 0.000 1.437 49 N N -0.351 118.349 118.700 -0.000 0.000 2.448 49 N HA 0.425 5.165 4.740 -0.000 0.000 0.274 49 N C -0.591 174.922 175.510 0.006 0.000 1.239 49 N CA -0.337 52.715 53.050 0.003 0.000 0.982 49 N CB 0.578 39.065 38.487 0.000 0.000 1.199 49 N HN -0.162 nan 8.380 nan 0.000 0.576 50 S N -0.596 115.110 115.700 0.011 0.000 2.563 50 S HA 0.713 5.183 4.470 -0.000 0.000 0.279 50 S C -1.662 172.951 174.600 0.022 0.000 1.155 50 S CA -0.241 57.968 58.200 0.015 0.000 0.928 50 S CB 0.972 64.180 63.200 0.013 0.000 1.107 50 S HN 0.822 nan 8.310 nan 0.000 0.462 51 A N 3.380 126.216 122.820 0.027 0.000 2.696 51 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 51 A C -2.339 175.272 177.584 0.045 0.000 1.043 51 A CA -0.637 51.423 52.037 0.038 0.000 0.574 51 A CB 0.241 19.270 19.000 0.047 0.000 1.509 51 A HN 0.817 nan 8.150 nan 0.000 0.670 52 L N 1.021 122.280 121.223 0.059 0.000 2.470 52 L HA 0.381 4.721 4.340 -0.000 0.000 0.253 52 L C -0.578 176.353 176.870 0.101 0.000 1.163 52 L CA -0.593 54.288 54.840 0.067 0.000 0.932 52 L CB 1.125 43.217 42.059 0.054 0.000 1.213 52 L HN 0.683 nan 8.230 nan 0.000 0.485 53 R N 1.467 122.043 120.500 0.128 0.000 2.401 53 R HA 0.159 4.499 4.340 -0.000 0.000 0.299 53 R C -0.214 176.211 176.300 0.209 0.000 1.064 53 R CA -0.303 55.929 56.100 0.221 0.000 1.000 53 R CB 0.270 30.729 30.300 0.265 0.000 0.973 53 R HN 0.119 nan 8.270 nan 0.000 0.438 54 K N 1.807 122.323 120.400 0.193 0.000 2.363 54 K HA 0.234 4.554 4.320 -0.000 0.000 0.289 54 K C -0.591 176.038 176.600 0.049 0.000 1.063 54 K CA 0.072 56.440 56.287 0.135 0.000 0.967 54 K CB 0.650 33.267 32.500 0.195 0.000 0.987 54 K HN 0.221 nan 8.250 nan 0.000 0.473 55 V N 1.350 121.305 119.914 0.069 0.000 3.040 55 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 55 V C -1.015 175.076 176.094 -0.004 0.000 1.115 55 V CA -1.096 61.231 62.300 0.046 0.000 0.998 55 V CB 2.225 34.119 31.823 0.118 0.000 1.042 55 V HN 0.724 nan 8.190 nan 0.000 0.433 56 A N 2.591 125.398 122.820 -0.022 0.000 2.381 56 A HA 0.670 4.990 4.320 -0.000 0.000 0.299 56 A C -0.684 176.897 177.584 -0.005 0.000 1.049 56 A CA -0.755 51.265 52.037 -0.028 0.000 0.715 56 A CB 1.055 20.009 19.000 -0.076 0.000 1.222 56 A HN 0.751 nan 8.150 nan 0.000 0.428 57 K N 1.270 121.672 120.400 0.003 0.000 2.368 57 K HA 0.417 4.737 4.320 -0.000 0.000 0.282 57 K C -0.631 175.962 176.600 -0.013 0.000 1.035 57 K CA 0.002 56.293 56.287 0.006 0.000 0.973 57 K CB 0.974 33.479 32.500 0.009 0.000 0.957 57 K HN 0.411 nan 8.250 nan 0.000 0.474 58 V N 3.346 123.250 119.914 -0.016 0.000 2.495 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 58 V C -0.134 175.942 176.094 -0.029 0.000 1.031 58 V CA -0.994 61.288 62.300 -0.031 0.000 0.871 58 V CB 1.485 33.284 31.823 -0.040 0.000 0.988 58 V HN 0.611 nan 8.190 nan 0.000 0.432 59 R N 4.437 124.917 120.500 -0.033 0.000 2.248 59 R HA 0.362 4.702 4.340 -0.000 0.000 0.337 59 R C -0.359 175.929 176.300 -0.020 0.000 1.106 59 R CA -0.187 55.900 56.100 -0.023 0.000 0.959 59 R CB -0.303 29.973 30.300 -0.040 0.000 1.075 59 R HN 0.540 nan 8.270 nan 0.000 0.480 60 L N 2.203 123.425 121.223 -0.002 0.000 2.470 60 L HA 0.112 4.452 4.340 -0.000 0.000 0.243 60 L C 1.933 178.809 176.870 0.010 0.000 1.227 60 L CA 0.658 55.492 54.840 -0.010 0.000 0.824 60 L CB 0.366 42.405 42.059 -0.032 0.000 1.175 60 L HN 0.855 nan 8.230 nan 0.000 0.503 61 T N -3.291 111.266 114.554 0.005 0.000 2.857 61 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 61 T C 1.121 175.846 174.700 0.041 0.000 1.048 61 T CA 0.991 63.097 62.100 0.010 0.000 1.139 61 T CB -0.410 68.461 68.868 0.005 0.000 0.874 61 T HN 0.530 nan 8.240 nan 0.000 0.455 62 S N 1.191 116.943 115.700 0.088 0.000 3.033 62 S HA 0.461 4.931 4.470 -0.000 0.000 0.258 62 S C 1.793 176.500 174.600 0.178 0.000 1.207 62 S CA -0.130 58.173 58.200 0.172 0.000 1.248 62 S CB -1.093 62.275 63.200 0.281 0.000 0.932 62 S HN 0.993 nan 8.310 nan 0.000 0.472 63 G N 0.112 108.953 108.800 0.068 0.000 2.230 63 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.270 63 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.270 63 G C 0.330 175.222 174.900 -0.013 0.000 0.987 63 G CA 1.040 46.140 45.100 -0.001 0.000 0.664 63 G HN 0.604 nan 8.290 nan 0.000 0.539 64 Y N 0.032 120.308 120.300 -0.039 0.000 2.837 64 Y HA 0.446 4.996 4.550 -0.000 0.000 0.498 64 Y C 1.240 177.112 175.900 -0.046 0.000 1.430 64 Y CA 1.135 59.210 58.100 -0.042 0.000 2.159 64 Y CB 0.256 38.681 38.460 -0.059 0.000 1.806 64 Y HN 0.437 nan 8.280 nan 0.000 0.672 65 E N -0.292 120.034 120.200 0.211 0.000 4.021 65 E HA 0.423 4.773 4.350 -0.000 0.000 0.369 65 E C -2.368 174.280 176.600 0.079 0.000 1.087 65 E CA -0.342 56.107 56.400 0.081 0.000 0.852 65 E CB 0.033 29.761 29.700 0.046 0.000 1.204 65 E HN 0.378 nan 8.360 nan 0.000 0.536 66 V N 0.304 120.233 119.914 0.024 0.000 3.087 66 V HA 0.742 4.862 4.120 -0.000 0.000 0.306 66 V C 0.100 176.229 176.094 0.059 0.000 1.187 66 V CA -0.462 61.874 62.300 0.059 0.000 0.999 66 V CB 1.488 33.339 31.823 0.047 0.000 1.049 66 V HN 0.715 nan 8.190 nan 0.000 0.431 67 T N 0.819 115.429 114.554 0.092 0.000 2.870 67 T HA 0.746 5.096 4.350 -0.000 0.000 0.300 67 T C 0.105 174.871 174.700 0.111 0.000 0.989 67 T CA 0.367 62.514 62.100 0.078 0.000 1.139 67 T CB 0.934 69.843 68.868 0.069 0.000 0.920 67 T HN 1.840 nan 8.240 nan 0.000 0.537 68 A N 2.633 125.501 122.820 0.080 0.000 2.454 68 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 68 A C -1.285 176.344 177.584 0.075 0.000 1.079 68 A CA -1.019 51.072 52.037 0.090 0.000 0.731 68 A CB 1.223 20.268 19.000 0.076 0.000 1.299 68 A HN 0.823 nan 8.150 nan 0.000 0.413 69 Y N 0.767 120.986 120.300 -0.135 0.000 2.310 69 Y HA 0.588 5.138 4.550 -0.000 0.000 0.326 69 Y C -0.640 175.247 175.900 -0.022 0.000 1.151 69 Y CA -0.822 57.192 58.100 -0.144 0.000 1.195 69 Y CB 0.962 39.195 38.460 -0.379 0.000 1.210 69 Y HN 0.438 nan 8.280 nan 0.000 0.483 70 I N 8.706 128.780 120.570 -0.827 0.000 2.330 70 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 70 I C -2.188 173.420 176.117 -0.849 0.000 1.025 70 I CA -2.406 58.524 61.300 -0.617 0.000 1.197 70 I CB 0.889 38.647 38.000 -0.404 0.000 1.358 70 I HN 0.523 nan 8.210 nan 0.000 0.467 71 P HA 0.390 nan 4.420 nan 0.000 0.274 71 P C 0.542 177.870 177.300 0.046 0.000 1.260 71 P CA 0.168 63.187 63.100 -0.134 0.000 0.793 71 P CB 0.523 32.087 31.700 -0.227 0.000 1.048 72 G N 0.102 109.111 108.800 0.347 0.000 2.593 72 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 72 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 72 G C -1.176 173.837 174.900 0.188 0.000 1.312 72 G CA -0.457 44.890 45.100 0.411 0.000 0.896 72 G HN 0.564 nan 8.290 nan 0.000 0.574 73 E N 0.520 120.793 120.200 0.121 0.000 2.216 73 E HA 0.531 4.881 4.350 -0.000 0.000 0.260 73 E C 0.389 177.014 176.600 0.041 0.000 0.880 73 E CA -0.049 56.391 56.400 0.066 0.000 0.765 73 E CB 1.283 31.003 29.700 0.033 0.000 1.174 73 E HN 2.165 nan 8.360 nan 0.000 0.417 74 G N 3.093 111.902 108.800 0.014 0.000 2.785 74 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 74 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 74 G C -0.417 174.483 174.900 0.001 0.000 1.480 74 G CA 0.035 45.097 45.100 -0.064 0.000 0.915 74 G HN 0.833 nan 8.290 nan 0.000 0.576 75 H N -0.913 118.158 119.070 0.001 0.000 3.234 75 H HA 0.679 5.235 4.556 -0.000 0.000 0.280 75 H C -0.205 175.124 175.328 0.002 0.000 1.601 75 H CA -0.214 55.833 56.048 -0.002 0.000 1.198 75 H CB 1.105 30.857 29.762 -0.017 0.000 1.840 75 H HN 1.154 nan 8.280 nan 0.000 0.681 76 N N 0.893 119.798 118.700 0.340 0.000 2.639 76 N HA 0.206 4.946 4.740 -0.000 0.000 0.265 76 N C -1.553 174.075 175.510 0.197 0.000 1.689 76 N CA -0.297 52.878 53.050 0.208 0.000 0.813 76 N CB 0.107 38.654 38.487 0.099 0.000 1.353 76 N HN 0.479 nan 8.380 nan 0.000 0.510 77 L N 0.725 122.121 121.223 0.289 0.000 2.343 77 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 77 L C -0.086 176.834 176.870 0.083 0.000 0.996 77 L CA -0.397 54.482 54.840 0.065 0.000 0.831 77 L CB 1.995 43.952 42.059 -0.169 0.000 1.232 77 L HN 0.145 nan 8.230 nan 0.000 0.413 78 Q N 0.749 120.593 119.800 0.074 0.000 2.486 78 Q HA 0.237 4.577 4.340 -0.000 0.000 0.274 78 Q C 0.386 176.445 176.000 0.097 0.000 1.076 78 Q CA -0.752 55.104 55.803 0.088 0.000 0.872 78 Q CB 2.018 30.807 28.738 0.086 0.000 1.383 78 Q HN 0.488 nan 8.270 nan 0.000 0.478 79 E N -0.353 119.934 120.200 0.144 0.000 2.396 79 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 79 E C 0.087 176.771 176.600 0.141 0.000 1.023 79 E CA 1.103 57.602 56.400 0.164 0.000 0.857 79 E CB 0.199 30.043 29.700 0.240 0.000 0.775 79 E HN 0.408 nan 8.360 nan 0.000 0.525 80 H N -1.994 117.078 119.070 0.003 0.000 3.052 80 H HA 0.259 4.815 4.556 -0.000 0.000 0.257 80 H C -0.540 174.785 175.328 -0.004 0.000 1.193 80 H CA -0.326 55.720 56.048 -0.003 0.000 1.072 80 H CB 0.865 30.625 29.762 -0.003 0.000 1.685 80 H HN -0.139 nan 8.280 nan 0.000 0.630 81 S N 1.190 116.945 115.700 0.091 0.000 2.533 81 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 81 S C 0.846 175.464 174.600 0.030 0.000 1.304 81 S CA -0.378 57.856 58.200 0.057 0.000 1.063 81 S CB 1.071 64.298 63.200 0.045 0.000 0.881 81 S HN 0.056 nan 8.310 nan 0.000 0.493 82 V N 3.425 123.356 119.914 0.028 0.000 3.766 82 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 82 V C 0.597 176.745 176.094 0.091 0.000 1.055 82 V CA -0.107 62.197 62.300 0.007 0.000 1.060 82 V CB 0.912 32.685 31.823 -0.083 0.000 1.210 82 V HN 0.709 nan 8.190 nan 0.000 0.457 83 V N 0.358 120.385 119.914 0.189 0.000 2.901 83 V HA 0.316 4.436 4.120 -0.000 0.000 0.260 83 V C -1.880 174.396 176.094 0.303 0.000 1.836 83 V CA -0.510 61.931 62.300 0.236 0.000 0.909 83 V CB 1.722 33.589 31.823 0.074 0.000 1.378 83 V HN 0.778 nan 8.190 nan 0.000 0.442 84 L N 4.853 126.179 121.223 0.172 0.000 2.334 84 L HA 0.835 5.175 4.340 -0.000 0.000 0.273 84 L C -1.088 175.813 176.870 0.051 0.000 1.013 84 L CA -0.529 54.376 54.840 0.109 0.000 0.816 84 L CB 1.693 43.708 42.059 -0.074 0.000 1.278 84 L HN 0.690 nan 8.230 nan 0.000 0.431 85 I N 3.724 124.361 120.570 0.113 0.000 2.474 85 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 85 I C 0.548 176.852 176.117 0.312 0.000 1.005 85 I CA -0.011 61.376 61.300 0.145 0.000 1.113 85 I CB 1.713 39.739 38.000 0.044 0.000 1.289 85 I HN 0.653 nan 8.210 nan 0.000 0.436 86 R N 3.690 124.395 120.500 0.342 0.000 2.140 86 R HA 0.375 4.715 4.340 -0.000 0.000 0.200 86 R C 0.193 176.667 176.300 0.290 0.000 1.069 86 R CA 0.744 57.124 56.100 0.468 0.000 1.088 86 R CB 0.412 30.945 30.300 0.389 0.000 1.012 86 R HN 0.860 nan 8.270 nan 0.000 0.500 87 G N 0.235 109.226 108.800 0.319 0.000 2.894 87 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.263 87 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.263 87 G C -0.436 174.534 174.900 0.117 0.000 1.013 87 G CA -0.181 45.065 45.100 0.244 0.000 1.226 87 G HN 0.638 nan 8.290 nan 0.000 0.563 88 G N 0.618 109.526 108.800 0.180 0.000 2.667 88 G HA2 0.897 4.857 3.960 -0.000 0.000 0.298 88 G HA3 0.897 4.857 3.960 -0.000 0.000 0.298 88 G C 0.137 175.086 174.900 0.083 0.000 1.377 88 G CA -0.187 44.989 45.100 0.127 0.000 0.964 88 G HN 0.890 nan 8.290 nan 0.000 0.493 89 R N -0.597 119.879 120.500 -0.041 0.000 2.983 89 R HA 0.683 5.023 4.340 -0.000 0.000 0.241 89 R C -0.612 175.644 176.300 -0.073 0.000 1.202 89 R CA -0.574 55.460 56.100 -0.111 0.000 1.080 89 R CB 0.139 30.364 30.300 -0.125 0.000 1.019 89 R HN 0.279 nan 8.270 nan 0.000 0.527 90 V N 0.387 120.226 119.914 -0.124 0.000 2.568 90 V HA 0.124 4.244 4.120 -0.000 0.000 0.276 90 V C -0.428 175.597 176.094 -0.115 0.000 1.002 90 V CA -0.879 61.332 62.300 -0.147 0.000 0.879 90 V CB 1.287 32.925 31.823 -0.308 0.000 1.040 90 V HN 0.751 nan 8.190 nan 0.000 0.457 91 K N 2.125 122.480 120.400 -0.076 0.000 3.218 91 K HA -0.075 4.245 4.320 -0.000 0.000 0.267 91 K C 0.463 177.028 176.600 -0.059 0.000 0.733 91 K CA 1.396 57.648 56.287 -0.058 0.000 1.001 91 K CB -0.515 31.962 32.500 -0.039 0.000 0.930 91 K HN 0.700 nan 8.250 nan 0.000 0.431 92 D N -1.440 118.914 120.400 -0.076 0.000 2.006 92 D HA 0.112 4.751 4.640 -0.000 0.000 0.470 92 D C -0.815 175.447 176.300 -0.064 0.000 0.943 92 D CA -0.000 53.960 54.000 -0.066 0.000 0.970 92 D CB 0.467 41.220 40.800 -0.078 0.000 1.599 92 D HN 0.204 nan 8.370 nan 0.000 0.516 93 L N 2.128 123.301 121.223 -0.084 0.000 2.445 93 L HA 0.513 4.853 4.340 -0.000 0.000 0.252 93 L C -2.388 174.451 176.870 -0.051 0.000 1.105 93 L CA -1.691 53.113 54.840 -0.061 0.000 0.943 93 L CB 1.144 43.161 42.059 -0.071 0.000 1.277 93 L HN -0.246 nan 8.230 nan 0.000 0.465 94 P HA 0.007 nan 4.420 nan 0.000 0.261 94 P C 0.976 178.264 177.300 -0.020 0.000 1.165 94 P CA 1.137 64.219 63.100 -0.029 0.000 0.759 94 P CB 0.900 32.589 31.700 -0.018 0.000 0.772 95 G N 1.341 110.129 108.800 -0.020 0.000 2.799 95 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.200 95 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.200 95 G C -0.183 174.715 174.900 -0.002 0.000 1.206 95 G CA -0.214 44.886 45.100 -0.000 0.000 0.827 95 G HN 0.531 nan 8.290 nan 0.000 0.511 96 V N 1.920 121.818 119.914 -0.028 0.000 2.530 96 V HA 0.622 4.742 4.120 -0.000 0.000 0.282 96 V C 1.116 177.142 176.094 -0.114 0.000 1.048 96 V CA 0.380 62.659 62.300 -0.035 0.000 0.997 96 V CB 1.281 33.075 31.823 -0.049 0.000 0.987 96 V HN 0.485 nan 8.190 nan 0.000 0.477 97 R N 2.575 122.983 120.500 -0.153 0.000 2.538 97 R HA 0.307 4.647 4.340 -0.000 0.000 0.372 97 R C -1.185 174.685 176.300 -0.717 0.000 0.950 97 R CA -0.080 55.761 56.100 -0.432 0.000 1.168 97 R CB 0.809 30.774 30.300 -0.558 0.000 1.542 97 R HN 0.721 nan 8.270 nan 0.000 0.536 98 Y N -1.206 119.062 120.300 -0.054 0.000 2.562 98 Y HA 0.409 4.959 4.550 -0.000 0.000 0.345 98 Y C -0.231 175.646 175.900 -0.038 0.000 1.045 98 Y CA -1.134 56.964 58.100 -0.005 0.000 1.028 98 Y CB 1.349 39.813 38.460 0.006 0.000 1.297 98 Y HN -0.092 nan 8.280 nan 0.000 0.463 99 H N 0.925 120.126 119.070 0.218 0.000 2.533 99 H HA 0.571 5.127 4.556 -0.000 0.000 0.343 99 H C -0.728 174.666 175.328 0.109 0.000 1.160 99 H CA -0.667 55.479 56.048 0.164 0.000 1.218 99 H CB 1.452 31.289 29.762 0.125 0.000 1.566 99 H HN 0.514 nan 8.280 nan 0.000 0.522 100 I N 2.741 123.411 120.570 0.166 0.000 2.416 100 I HA 0.043 4.213 4.170 -0.000 0.000 0.288 100 I C -0.279 175.850 176.117 0.020 0.000 1.051 100 I CA -0.525 60.810 61.300 0.058 0.000 1.375 100 I CB 0.929 38.915 38.000 -0.024 0.000 1.407 100 I HN 0.250 nan 8.210 nan 0.000 0.516 101 V N 7.505 127.407 119.914 -0.020 0.000 2.415 101 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 101 V C 0.719 176.737 176.094 -0.128 0.000 1.042 101 V CA -0.536 61.701 62.300 -0.106 0.000 1.000 101 V CB -0.057 31.635 31.823 -0.218 0.000 1.015 101 V HN 0.562 nan 8.190 nan 0.000 0.478 102 R N 3.602 124.031 120.500 -0.119 0.000 2.442 102 R HA 0.380 4.720 4.340 -0.000 0.000 0.291 102 R C 1.243 177.483 176.300 -0.099 0.000 1.069 102 R CA 0.775 56.821 56.100 -0.091 0.000 1.022 102 R CB 0.515 30.776 30.300 -0.064 0.000 0.976 102 R HN 1.144 nan 8.270 nan 0.000 0.443 103 G N 1.104 109.851 108.800 -0.088 0.000 2.134 103 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.209 103 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.209 103 G C -0.407 174.398 174.900 -0.158 0.000 0.993 103 G CA -0.002 45.042 45.100 -0.093 0.000 0.669 103 G HN 0.426 nan 8.290 nan 0.000 0.519 104 V N 0.011 119.789 119.914 -0.227 0.000 2.656 104 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 104 V C 0.834 176.732 176.094 -0.327 0.000 1.051 104 V CA -0.747 61.294 62.300 -0.432 0.000 0.893 104 V CB 0.847 32.227 31.823 -0.738 0.000 0.999 104 V HN 0.703 nan 8.190 nan 0.000 0.426 105 Y N 1.150 121.428 120.300 -0.036 0.000 2.896 105 Y HA -0.328 4.222 4.550 -0.000 0.000 0.464 105 Y C 1.109 176.998 175.900 -0.017 0.000 1.198 105 Y CA 0.556 58.641 58.100 -0.024 0.000 2.486 105 Y CB -0.857 37.587 38.460 -0.026 0.000 1.234 105 Y HN 0.650 nan 8.280 nan 0.000 0.634 106 D N 1.318 121.832 120.400 0.190 0.000 2.370 106 D HA 0.260 4.900 4.640 -0.000 0.000 0.256 106 D C 0.029 176.366 176.300 0.062 0.000 1.197 106 D CA 1.217 55.274 54.000 0.095 0.000 0.922 106 D CB -0.609 40.237 40.800 0.076 0.000 0.911 106 D HN 0.596 nan 8.370 nan 0.000 0.517 107 A N 0.528 123.375 122.820 0.045 0.000 2.316 107 A HA 0.644 4.964 4.320 -0.000 0.000 0.324 107 A C 0.607 178.193 177.584 0.004 0.000 1.375 107 A CA -0.665 51.379 52.037 0.011 0.000 0.882 107 A CB 0.552 19.541 19.000 -0.018 0.000 1.152 107 A HN 0.154 nan 8.150 nan 0.000 0.512 108 A N 2.096 124.930 122.820 0.024 0.000 2.455 108 A HA 0.536 4.856 4.320 -0.000 0.000 0.244 108 A C 1.129 178.725 177.584 0.019 0.000 1.099 108 A CA 0.506 52.557 52.037 0.023 0.000 0.786 108 A CB -0.216 18.806 19.000 0.037 0.000 1.051 108 A HN 1.509 nan 8.150 nan 0.000 0.508 109 G N -1.471 107.340 108.800 0.018 0.000 2.489 109 G HA2 0.455 4.415 3.960 -0.000 0.000 0.271 109 G HA3 0.455 4.415 3.960 -0.000 0.000 0.271 109 G C -0.316 174.617 174.900 0.055 0.000 1.427 109 G CA -0.066 45.052 45.100 0.030 0.000 1.057 109 G HN 0.994 nan 8.290 nan 0.000 0.532 110 V N 0.334 120.293 119.914 0.076 0.000 2.407 110 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 110 V C 0.488 176.604 176.094 0.036 0.000 1.037 110 V CA -0.841 61.505 62.300 0.077 0.000 0.900 110 V CB 1.141 33.035 31.823 0.117 0.000 0.983 110 V HN 0.690 nan 8.190 nan 0.000 0.459 111 K N 3.295 123.710 120.400 0.025 0.000 2.412 111 K HA 0.101 4.421 4.320 -0.000 0.000 0.281 111 K C 0.274 176.873 176.600 -0.002 0.000 1.027 111 K CA 0.168 56.461 56.287 0.010 0.000 0.989 111 K CB 0.110 32.614 32.500 0.006 0.000 0.935 111 K HN 0.800 nan 8.250 nan 0.000 0.475 112 D N 0.900 121.296 120.400 -0.005 0.000 3.077 112 D HA -0.205 4.435 4.640 -0.000 0.000 0.217 112 D C -0.504 175.782 176.300 -0.023 0.000 1.162 112 D CA 0.982 54.974 54.000 -0.012 0.000 0.943 112 D CB -0.627 40.166 40.800 -0.013 0.000 1.122 112 D HN 0.585 nan 8.370 nan 0.000 0.413 113 R N 0.385 120.869 120.500 -0.027 0.000 2.410 113 R HA 0.355 4.695 4.340 -0.000 0.000 0.288 113 R C 1.030 177.303 176.300 -0.045 0.000 1.051 113 R CA 0.037 56.105 56.100 -0.053 0.000 1.021 113 R CB 0.623 30.876 30.300 -0.079 0.000 1.032 113 R HN -0.000 nan 8.270 nan 0.000 0.481 114 K N 1.457 121.823 120.400 -0.056 0.000 2.511 114 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 114 K C 0.688 177.262 176.600 -0.043 0.000 1.333 114 K CA -0.344 55.919 56.287 -0.039 0.000 0.957 114 K CB 0.447 32.928 32.500 -0.031 0.000 1.172 114 K HN 0.305 nan 8.250 nan 0.000 0.547 115 K N 1.739 122.099 120.400 -0.067 0.000 3.045 115 K HA 0.092 4.412 4.320 -0.000 0.000 0.355 115 K C 0.388 176.960 176.600 -0.048 0.000 1.033 115 K CA 0.562 56.812 56.287 -0.062 0.000 1.253 115 K CB -0.447 32.003 32.500 -0.083 0.000 1.198 115 K HN 0.047 nan 8.250 nan 0.000 0.487 116 S N 1.464 117.137 115.700 -0.044 0.000 2.515 116 S HA 0.132 4.602 4.470 -0.000 0.000 0.285 116 S C 0.756 175.384 174.600 0.045 0.000 1.265 116 S CA -0.024 58.183 58.200 0.012 0.000 1.079 116 S CB 0.556 63.785 63.200 0.048 0.000 0.877 116 S HN 0.326 nan 8.310 nan 0.000 0.493 117 R N 1.302 121.841 120.500 0.065 0.000 2.469 117 R HA 0.137 4.477 4.340 -0.000 0.000 0.250 117 R C 2.270 178.627 176.300 0.095 0.000 0.909 117 R CA 0.481 56.633 56.100 0.087 0.000 1.050 117 R CB -0.177 30.145 30.300 0.037 0.000 1.256 117 R HN 0.668 nan 8.270 nan 0.000 0.550 118 S N 1.906 117.648 115.700 0.070 0.000 2.392 118 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 118 S C 0.524 175.153 174.600 0.048 0.000 1.041 118 S CA 1.299 59.525 58.200 0.042 0.000 1.100 118 S CB -0.090 63.130 63.200 0.033 0.000 1.029 118 S HN 0.165 nan 8.310 nan 0.000 0.424 119 K N 0.329 120.777 120.400 0.080 0.000 2.524 119 K HA 0.023 4.343 4.320 -0.000 0.000 0.279 119 K C -0.118 176.604 176.600 0.204 0.000 0.993 119 K CA 0.685 56.991 56.287 0.031 0.000 1.030 119 K CB -0.163 32.401 32.500 0.106 0.000 0.891 119 K HN 0.625 nan 8.250 nan 0.000 0.488 120 Y N -0.604 119.683 120.300 -0.022 0.000 4.936 120 Y HA -0.227 4.323 4.550 -0.000 0.000 0.266 120 Y C 1.062 176.947 175.900 -0.026 0.000 0.909 120 Y CA 0.735 58.825 58.100 -0.018 0.000 1.828 120 Y CB -2.144 36.311 38.460 -0.008 0.000 1.283 120 Y HN 1.064 nan 8.280 nan 0.000 0.511 121 G N 1.465 110.307 108.800 0.071 0.000 2.424 121 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 121 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 121 G C 0.059 174.976 174.900 0.029 0.000 0.939 121 G CA 1.007 46.117 45.100 0.018 0.000 1.143 121 G HN 0.524 nan 8.290 nan 0.000 0.507 122 T N 1.517 116.100 114.554 0.048 0.000 2.829 122 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 122 T C 0.697 175.405 174.700 0.013 0.000 0.990 122 T CA -0.750 61.367 62.100 0.028 0.000 1.028 122 T CB 1.490 70.375 68.868 0.029 0.000 0.951 122 T HN 0.247 nan 8.240 nan 0.000 0.460 123 K N 1.952 122.355 120.400 0.005 0.000 2.319 123 K HA 0.136 4.456 4.320 -0.000 0.000 0.265 123 K C 0.327 176.927 176.600 0.000 0.000 1.000 123 K CA -0.480 55.807 56.287 -0.000 0.000 0.943 123 K CB 0.563 33.061 32.500 -0.003 0.000 0.950 123 K HN 0.396 nan 8.250 nan 0.000 0.485 124 K N 3.859 124.258 120.400 -0.001 0.000 2.378 124 K HA 0.080 4.400 4.320 -0.000 0.000 0.288 124 K C -2.042 174.556 176.600 -0.003 0.000 1.057 124 K CA -0.942 55.344 56.287 -0.002 0.000 0.971 124 K CB 0.067 32.566 32.500 -0.002 0.000 0.975 124 K HN 0.300 nan 8.250 nan 0.000 0.475 125 P HA 0.216 nan 4.420 nan 0.000 0.279 125 P C -1.209 176.089 177.300 -0.004 0.000 1.252 125 P CA -0.664 62.434 63.100 -0.004 0.000 0.811 125 P CB 0.952 32.649 31.700 -0.005 0.000 1.035 126 K N 1.128 121.526 120.400 -0.003 0.000 2.218 126 K HA 0.109 4.429 4.320 -0.000 0.000 0.276 126 K C 1.019 177.617 176.600 -0.004 0.000 1.022 126 K CA 0.195 56.480 56.287 -0.003 0.000 0.946 126 K CB 0.425 32.924 32.500 -0.003 0.000 1.000 126 K HN 0.244 nan 8.250 nan 0.000 0.468 127 E N 2.753 122.951 120.200 -0.004 0.000 2.170 127 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 127 E C -0.194 176.404 176.600 -0.003 0.000 0.981 127 E CA 0.910 57.308 56.400 -0.004 0.000 0.830 127 E CB -0.149 29.548 29.700 -0.004 0.000 0.775 127 E HN 0.718 nan 8.360 nan 0.000 0.470 128 A N 0.750 123.568 122.820 -0.003 0.000 2.301 128 A HA 0.041 4.361 4.320 -0.000 0.000 0.283 128 A C 0.298 177.881 177.584 -0.003 0.000 1.419 128 A CA 0.729 52.764 52.037 -0.003 0.000 0.730 128 A CB -1.719 17.279 19.000 -0.003 0.000 1.161 128 A HN 0.490 nan 8.150 nan 0.000 0.356 129 A N 0.000 122.819 122.820 -0.002 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