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 3lwv_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPSYVKFEVP KELAEKALQA VEIARDTGKI RKGTNETTKA VERGQAKLVI DATA SEQUENCE IAEDVDPEEI VAHLPPLCEE KEIPYIYVPS KKELGAAAGI EVAAASVAII DATA SEQUENCE EPGKARDLVE EIAMKVKELM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.470 176.600 -0.217 0.000 0.988 4 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 4 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 5 P HA 0.028 nan 4.420 nan 0.000 0.269 5 P C 0.561 177.623 177.300 -0.396 0.000 1.217 5 P CA -0.186 62.699 63.100 -0.359 0.000 0.783 5 P CB 0.793 32.127 31.700 -0.611 0.000 0.898 6 S N 0.321 115.890 115.700 -0.218 0.000 2.461 6 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 6 S C 1.637 176.173 174.600 -0.106 0.000 1.005 6 S CA 0.550 58.674 58.200 -0.127 0.000 0.942 6 S CB -1.075 62.110 63.200 -0.026 0.000 0.776 6 S HN 0.610 nan 8.310 nan 0.000 0.514 7 Y N 1.188 121.459 120.300 -0.050 0.000 2.578 7 Y HA 0.547 5.096 4.550 -0.000 0.000 0.297 7 Y C 0.195 176.062 175.900 -0.055 0.000 1.176 7 Y CA -0.823 57.259 58.100 -0.030 0.000 1.315 7 Y CB -0.674 37.778 38.460 -0.014 0.000 1.031 7 Y HN 0.068 nan 8.280 nan 0.000 0.524 8 V N 3.361 122.918 119.914 -0.594 0.000 2.334 8 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 8 V C 0.521 176.301 176.094 -0.523 0.000 1.040 8 V CA -0.523 61.275 62.300 -0.836 0.000 0.866 8 V CB 1.082 32.293 31.823 -1.019 0.000 1.019 8 V HN 0.335 nan 8.190 nan 0.000 0.468 9 K N 4.593 124.790 120.400 -0.339 0.000 2.374 9 K HA 0.296 4.616 4.320 -0.000 0.000 0.196 9 K C -0.218 176.441 176.600 0.098 0.000 1.023 9 K CA 0.414 56.691 56.287 -0.017 0.000 1.103 9 K CB 0.346 32.982 32.500 0.227 0.000 0.848 9 K HN 0.683 nan 8.250 nan 0.000 0.528 10 F N -1.482 118.450 119.950 -0.030 0.000 2.773 10 F HA 0.427 4.954 4.527 -0.000 0.000 0.314 10 F C -1.314 174.448 175.800 -0.062 0.000 1.160 10 F CA -1.465 56.529 58.000 -0.011 0.000 0.920 10 F CB 0.813 39.849 39.000 0.061 0.000 1.323 10 F HN -0.356 nan 8.300 nan 0.000 0.457 11 E N 1.543 121.904 120.200 0.268 0.000 2.200 11 E HA 0.502 4.852 4.350 -0.000 0.000 0.283 11 E C -1.121 175.630 176.600 0.251 0.000 1.015 11 E CA -0.602 55.883 56.400 0.141 0.000 0.819 11 E CB 2.337 32.080 29.700 0.072 0.000 1.081 11 E HN 0.517 nan 8.360 nan 0.000 0.397 12 V N 5.599 125.625 119.914 0.187 0.000 2.350 12 V HA 0.223 4.343 4.120 -0.000 0.000 0.285 12 V C -2.114 174.048 176.094 0.113 0.000 1.014 12 V CA -1.908 60.518 62.300 0.210 0.000 0.831 12 V CB 1.390 33.376 31.823 0.272 0.000 1.000 12 V HN 0.502 nan 8.190 nan 0.000 0.433 13 P HA 0.137 nan 4.420 nan 0.000 0.265 13 P C 0.879 178.210 177.300 0.051 0.000 1.187 13 P CA -0.071 63.062 63.100 0.054 0.000 0.766 13 P CB 0.640 32.365 31.700 0.042 0.000 0.820 14 K N 1.536 121.959 120.400 0.037 0.000 2.097 14 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 14 K C 1.647 178.267 176.600 0.034 0.000 1.052 14 K CA 1.793 58.100 56.287 0.033 0.000 0.932 14 K CB -0.157 32.358 32.500 0.024 0.000 0.716 14 K HN 0.434 nan 8.250 nan 0.000 0.455 15 E N 0.634 120.851 120.200 0.029 0.000 2.077 15 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 15 E C 1.800 178.419 176.600 0.031 0.000 0.989 15 E CA 0.674 57.089 56.400 0.025 0.000 0.800 15 E CB -0.261 29.450 29.700 0.019 0.000 0.746 15 E HN 0.117 nan 8.360 nan 0.000 0.452 16 L N 0.337 121.584 121.223 0.039 0.000 2.017 16 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 16 L C 1.989 178.894 176.870 0.058 0.000 1.073 16 L CA 2.221 57.089 54.840 0.047 0.000 0.745 16 L CB -0.875 41.221 42.059 0.062 0.000 0.894 16 L HN 0.113 nan 8.230 nan 0.000 0.432 17 A N -1.583 121.279 122.820 0.069 0.000 2.066 17 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 17 A C 2.144 179.759 177.584 0.051 0.000 1.157 17 A CA 1.047 53.128 52.037 0.073 0.000 0.670 17 A CB -0.440 18.610 19.000 0.084 0.000 0.804 17 A HN 0.456 nan 8.150 nan 0.000 0.453 18 E N 0.607 120.832 120.200 0.041 0.000 2.072 18 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 18 E C 1.860 178.476 176.600 0.027 0.000 0.985 18 E CA 1.069 57.488 56.400 0.031 0.000 0.801 18 E CB -0.224 29.491 29.700 0.025 0.000 0.750 18 E HN 0.647 nan 8.360 nan 0.000 0.452 19 K N 0.324 120.740 120.400 0.026 0.000 2.097 19 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 19 K C 2.107 178.721 176.600 0.023 0.000 1.049 19 K CA 1.102 57.402 56.287 0.021 0.000 0.933 19 K CB -0.123 32.389 32.500 0.019 0.000 0.717 19 K HN 0.034 nan 8.250 nan 0.000 0.442 20 A N 1.361 124.199 122.820 0.030 0.000 1.940 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 20 A C 2.084 179.684 177.584 0.026 0.000 1.176 20 A CA 1.330 53.385 52.037 0.031 0.000 0.631 20 A CB -0.569 18.457 19.000 0.044 0.000 0.814 20 A HN 0.169 nan 8.150 nan 0.000 0.446 21 L N -0.727 120.513 121.223 0.027 0.000 2.156 21 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 21 L C 2.733 179.614 176.870 0.017 0.000 1.095 21 L CA 0.803 55.656 54.840 0.023 0.000 0.770 21 L CB -0.410 41.663 42.059 0.024 0.000 0.914 21 L HN 0.344 nan 8.230 nan 0.000 0.439 22 Q N 0.044 119.854 119.800 0.017 0.000 2.119 22 Q HA -0.105 4.234 4.340 -0.000 0.000 0.201 22 Q C 2.440 178.447 176.000 0.011 0.000 0.972 22 Q CA 1.596 57.407 55.803 0.013 0.000 0.847 22 Q CB -0.592 28.153 28.738 0.012 0.000 0.903 22 Q HN 0.500 nan 8.270 nan 0.000 0.433 23 A N 0.832 123.660 122.820 0.012 0.000 1.851 23 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 23 A C 2.446 180.036 177.584 0.010 0.000 1.195 23 A CA 1.901 53.944 52.037 0.010 0.000 0.622 23 A CB -0.870 18.137 19.000 0.011 0.000 0.831 23 A HN 0.206 nan 8.150 nan 0.000 0.444 24 V N -0.117 119.804 119.914 0.011 0.000 2.490 24 V HA -0.252 3.867 4.120 -0.000 0.000 0.250 24 V C 2.433 178.532 176.094 0.009 0.000 1.061 24 V CA 2.363 64.669 62.300 0.010 0.000 1.064 24 V CB -0.893 30.937 31.823 0.011 0.000 0.670 24 V HN 0.654 nan 8.190 nan 0.000 0.461 25 E N 0.513 120.719 120.200 0.010 0.000 2.012 25 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 25 E C 2.029 178.633 176.600 0.007 0.000 1.007 25 E CA 1.803 58.208 56.400 0.009 0.000 0.816 25 E CB -0.256 29.450 29.700 0.009 0.000 0.762 25 E HN 0.596 nan 8.360 nan 0.000 0.451 26 I N 0.220 120.794 120.570 0.007 0.000 2.394 26 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 26 I C 2.255 178.375 176.117 0.005 0.000 1.136 26 I CA 0.825 62.129 61.300 0.006 0.000 1.425 26 I CB -0.276 37.727 38.000 0.005 0.000 1.079 26 I HN 0.132 nan 8.210 nan 0.000 0.425 27 A N 0.869 123.692 122.820 0.005 0.000 2.067 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 27 A C 2.460 180.046 177.584 0.004 0.000 1.158 27 A CA 1.261 53.301 52.037 0.005 0.000 0.661 27 A CB -0.591 18.412 19.000 0.005 0.000 0.801 27 A HN 0.366 nan 8.150 nan 0.000 0.452 28 R N 0.507 121.009 120.500 0.005 0.000 2.062 28 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 28 R C 1.284 177.586 176.300 0.004 0.000 1.136 28 R CA 2.104 58.206 56.100 0.004 0.000 0.948 28 R CB -0.319 29.984 30.300 0.005 0.000 0.845 28 R HN 0.658 nan 8.270 nan 0.000 0.430 29 D N -1.853 118.550 120.400 0.004 0.000 2.350 29 D HA -0.054 4.586 4.640 -0.000 0.000 0.213 29 D C 1.108 177.410 176.300 0.003 0.000 1.031 29 D CA 0.783 54.785 54.000 0.003 0.000 0.861 29 D CB 0.708 41.511 40.800 0.003 0.000 0.926 29 D HN 0.352 nan 8.370 nan 0.000 0.520 30 T N -4.738 109.817 114.554 0.003 0.000 2.986 30 T HA 0.430 4.779 4.350 -0.000 0.000 0.264 30 T C 1.057 175.758 174.700 0.003 0.000 0.964 30 T CA 0.056 62.157 62.100 0.003 0.000 0.895 30 T CB 0.638 69.508 68.868 0.003 0.000 1.163 30 T HN 0.152 nan 8.240 nan 0.000 0.517 31 G N 0.640 109.442 108.800 0.003 0.000 3.356 31 G HA2 0.645 4.604 3.960 -0.000 0.000 0.178 31 G HA3 0.645 4.604 3.960 -0.000 0.000 0.178 31 G C -1.415 173.487 174.900 0.003 0.000 1.175 31 G CA -0.760 44.342 45.100 0.003 0.000 0.840 31 G HN 0.441 nan 8.290 nan 0.000 0.658 32 K N 0.102 120.504 120.400 0.003 0.000 2.588 32 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 32 K C -1.297 175.304 176.600 0.003 0.000 0.972 32 K CA -0.577 55.711 56.287 0.003 0.000 0.821 32 K CB 1.585 34.086 32.500 0.003 0.000 1.249 32 K HN 0.627 nan 8.250 nan 0.000 0.442 33 I N -0.261 120.311 120.570 0.003 0.000 3.108 33 I HA 0.661 4.831 4.170 -0.000 0.000 0.312 33 I C -1.075 175.043 176.117 0.002 0.000 1.095 33 I CA -1.269 60.033 61.300 0.003 0.000 1.000 33 I CB 2.245 40.247 38.000 0.003 0.000 1.229 33 I HN 0.472 nan 8.210 nan 0.000 0.454 34 R N 2.048 122.548 120.500 0.001 0.000 2.744 34 R HA 0.619 4.959 4.340 -0.000 0.000 0.279 34 R C -1.565 174.734 176.300 -0.001 0.000 0.977 34 R CA -1.076 55.024 56.100 0.000 0.000 0.906 34 R CB 2.673 32.973 30.300 0.000 0.000 1.197 34 R HN 0.692 nan 8.270 nan 0.000 0.463 35 K N 0.182 120.581 120.400 -0.001 0.000 2.422 35 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 35 K C -0.433 176.165 176.600 -0.003 0.000 0.933 35 K CA -0.918 55.368 56.287 -0.002 0.000 0.798 35 K CB 2.271 34.771 32.500 0.000 0.000 1.238 35 K HN 0.760 nan 8.250 nan 0.000 0.428 36 G N 0.819 109.616 108.800 -0.005 0.000 2.712 36 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.686 36 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.686 36 G C 0.246 175.143 174.900 -0.005 0.000 1.181 36 G CA -0.345 44.752 45.100 -0.005 0.000 0.762 36 G HN 0.525 nan 8.290 nan 0.000 0.641 37 T N 1.180 115.731 114.554 -0.004 0.000 2.915 37 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 37 T C 2.170 176.887 174.700 0.029 0.000 1.071 37 T CA 1.514 63.617 62.100 0.005 0.000 1.132 37 T CB -0.157 68.720 68.868 0.015 0.000 0.878 37 T HN 0.573 nan 8.240 nan 0.000 0.479 38 N N 0.875 119.585 118.700 0.018 0.000 2.135 38 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 38 N C 1.812 177.330 175.510 0.013 0.000 1.027 38 N CA 1.069 54.128 53.050 0.015 0.000 0.849 38 N CB 0.115 38.602 38.487 0.002 0.000 1.002 38 N HN 0.534 nan 8.380 nan 0.000 0.425 39 E N -0.270 119.934 120.200 0.006 0.000 2.110 39 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 39 E C 1.749 178.351 176.600 0.004 0.000 0.988 39 E CA 1.092 57.494 56.400 0.004 0.000 0.804 39 E CB -0.135 29.565 29.700 0.001 0.000 0.745 39 E HN 0.351 nan 8.360 nan 0.000 0.458 40 T N 0.745 115.300 114.554 0.002 0.000 2.777 40 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 40 T C 2.058 176.757 174.700 -0.001 0.000 1.040 40 T CA 1.629 63.725 62.100 -0.007 0.000 1.141 40 T CB -0.310 68.544 68.868 -0.023 0.000 0.868 40 T HN 0.169 nan 8.240 nan 0.000 0.444 41 T N 2.049 116.616 114.554 0.022 0.000 2.821 41 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 41 T C 2.042 176.763 174.700 0.035 0.000 1.046 41 T CA 0.734 62.866 62.100 0.053 0.000 1.139 41 T CB -0.065 68.901 68.868 0.163 0.000 0.871 41 T HN 0.175 nan 8.240 nan 0.000 0.454 42 K N 1.874 122.287 120.400 0.022 0.000 2.057 42 K HA 0.142 4.462 4.320 -0.000 0.000 0.207 42 K C 2.540 179.146 176.600 0.010 0.000 1.049 42 K CA 1.280 57.575 56.287 0.013 0.000 0.931 42 K CB -1.007 31.497 32.500 0.007 0.000 0.714 42 K HN 0.376 nan 8.250 nan 0.000 0.440 43 A N 0.912 123.737 122.820 0.008 0.000 1.933 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 43 A C 2.487 180.076 177.584 0.007 0.000 1.175 43 A CA 1.664 53.705 52.037 0.006 0.000 0.628 43 A CB -0.578 18.424 19.000 0.003 0.000 0.814 43 A HN 0.068 nan 8.150 nan 0.000 0.444 44 V N -0.214 119.704 119.914 0.007 0.000 2.379 44 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 44 V C 2.268 178.370 176.094 0.013 0.000 1.044 44 V CA 1.897 64.202 62.300 0.008 0.000 1.036 44 V CB -0.669 31.154 31.823 -0.001 0.000 0.664 44 V HN 0.588 nan 8.190 nan 0.000 0.453 45 E N -0.178 120.031 120.200 0.016 0.000 2.418 45 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 45 E C 2.079 178.686 176.600 0.012 0.000 1.026 45 E CA 0.398 56.807 56.400 0.016 0.000 0.862 45 E CB 0.082 29.793 29.700 0.018 0.000 0.799 45 E HN 0.522 nan 8.360 nan 0.000 0.518 46 R N -0.871 119.635 120.500 0.010 0.000 2.362 46 R HA 0.101 4.441 4.340 -0.000 0.000 0.227 46 R C 0.922 177.227 176.300 0.008 0.000 0.905 46 R CA 0.451 56.556 56.100 0.008 0.000 1.067 46 R CB 0.801 31.105 30.300 0.006 0.000 1.078 46 R HN 0.091 nan 8.270 nan 0.000 0.516 47 G N 1.574 110.380 108.800 0.010 0.000 2.273 47 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 47 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 47 G C 0.618 175.524 174.900 0.009 0.000 1.047 47 G CA 0.183 45.290 45.100 0.011 0.000 0.869 47 G HN 0.249 nan 8.290 nan 0.000 0.502 48 Q N -1.111 118.694 119.800 0.008 0.000 2.378 48 Q HA 0.404 4.744 4.340 -0.000 0.000 0.216 48 Q C 1.535 177.540 176.000 0.007 0.000 0.892 48 Q CA 0.912 56.719 55.803 0.007 0.000 0.931 48 Q CB 0.635 29.377 28.738 0.006 0.000 1.086 48 Q HN 1.030 nan 8.270 nan 0.000 0.528 49 A N 1.504 124.330 122.820 0.009 0.000 2.328 49 A HA 0.290 4.610 4.320 -0.000 0.000 0.284 49 A C 0.892 178.484 177.584 0.013 0.000 1.160 49 A CA -0.293 51.750 52.037 0.010 0.000 0.818 49 A CB 0.590 19.595 19.000 0.009 0.000 1.087 49 A HN -0.065 nan 8.150 nan 0.000 0.504 50 K N 1.045 121.452 120.400 0.011 0.000 2.168 50 K HA 0.166 4.485 4.320 -0.000 0.000 0.201 50 K C -0.376 176.233 176.600 0.015 0.000 1.049 50 K CA 0.634 56.928 56.287 0.011 0.000 0.974 50 K CB -0.118 32.386 32.500 0.007 0.000 0.792 50 K HN 0.526 nan 8.250 nan 0.000 0.463 51 L N 0.980 122.213 121.223 0.016 0.000 2.470 51 L HA 0.321 4.661 4.340 -0.000 0.000 0.268 51 L C -1.412 175.473 176.870 0.024 0.000 0.964 51 L CA -0.678 54.175 54.840 0.022 0.000 0.839 51 L CB 2.216 44.284 42.059 0.014 0.000 1.276 51 L HN -0.272 nan 8.230 nan 0.000 0.403 52 V N 6.233 126.172 119.914 0.043 0.000 2.407 52 V HA 0.463 4.582 4.120 -0.000 0.000 0.278 52 V C -0.254 175.848 176.094 0.013 0.000 1.037 52 V CA -0.247 62.066 62.300 0.021 0.000 0.900 52 V CB 1.468 33.297 31.823 0.011 0.000 0.983 52 V HN 0.555 nan 8.190 nan 0.000 0.459 53 I N 6.638 127.199 120.570 -0.014 0.000 2.362 53 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 53 I C -0.139 175.953 176.117 -0.042 0.000 0.994 53 I CA 0.100 61.387 61.300 -0.021 0.000 1.158 53 I CB 1.356 39.358 38.000 0.003 0.000 1.315 53 I HN 0.373 nan 8.210 nan 0.000 0.451 54 I N 5.161 125.687 120.570 -0.073 0.000 2.433 54 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 54 I C 0.222 176.413 176.117 0.123 0.000 1.001 54 I CA -0.952 60.330 61.300 -0.030 0.000 1.119 54 I CB 1.835 39.762 38.000 -0.121 0.000 1.289 54 I HN 0.590 nan 8.210 nan 0.000 0.438 55 A N 4.515 127.412 122.820 0.128 0.000 2.340 55 A HA 0.329 4.649 4.320 -0.000 0.000 0.268 55 A C 0.715 178.457 177.584 0.263 0.000 1.100 55 A CA -0.302 51.831 52.037 0.159 0.000 0.803 55 A CB 0.413 19.469 19.000 0.093 0.000 1.043 55 A HN 0.880 nan 8.150 nan 0.000 0.488 56 E N 0.359 120.679 120.200 0.200 0.000 2.371 56 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 56 E C -0.267 176.403 176.600 0.117 0.000 1.012 56 E CA 0.771 57.248 56.400 0.129 0.000 0.860 56 E CB 0.168 29.863 29.700 -0.010 0.000 0.811 56 E HN 0.809 nan 8.360 nan 0.000 0.502 57 D N 0.496 120.971 120.400 0.125 0.000 2.722 57 D HA 0.036 4.676 4.640 -0.000 0.000 0.239 57 D C -0.192 176.178 176.300 0.117 0.000 1.249 57 D CA -0.244 53.813 54.000 0.094 0.000 0.830 57 D CB 0.006 40.838 40.800 0.052 0.000 1.025 57 D HN -0.184 nan 8.370 nan 0.000 0.486 58 V N 0.979 121.011 119.914 0.196 0.000 2.461 58 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 58 V C -0.223 175.939 176.094 0.114 0.000 1.047 58 V CA -0.477 61.890 62.300 0.112 0.000 0.955 58 V CB 1.189 33.016 31.823 0.006 0.000 0.988 58 V HN 0.278 nan 8.190 nan 0.000 0.471 59 D N 5.337 125.772 120.400 0.058 0.000 2.602 59 D HA 0.558 5.198 4.640 -0.000 0.000 0.245 59 D C -2.578 173.736 176.300 0.024 0.000 1.325 59 D CA -1.010 53.020 54.000 0.050 0.000 0.952 59 D CB 1.866 42.693 40.800 0.045 0.000 1.317 59 D HN 0.360 nan 8.370 nan 0.000 0.577 60 P HA 0.233 nan 4.420 nan 0.000 0.275 60 P C 0.536 177.847 177.300 0.018 0.000 1.228 60 P CA -0.407 62.708 63.100 0.024 0.000 0.786 60 P CB 1.062 32.769 31.700 0.011 0.000 0.927 61 E N 0.716 120.952 120.200 0.060 0.000 2.086 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 61 E C 1.403 177.965 176.600 -0.065 0.000 1.012 61 E CA 1.522 57.957 56.400 0.060 0.000 0.812 61 E CB -0.081 29.742 29.700 0.205 0.000 0.743 61 E HN 0.560 nan 8.360 nan 0.000 0.453 62 E N 0.220 120.415 120.200 -0.009 0.000 2.284 62 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 62 E C 1.743 178.337 176.600 -0.010 0.000 1.008 62 E CA 0.776 57.173 56.400 -0.006 0.000 0.829 62 E CB -0.117 29.582 29.700 -0.001 0.000 0.744 62 E HN 0.235 nan 8.360 nan 0.000 0.491 63 I N -0.712 119.832 120.570 -0.044 0.000 2.208 63 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 63 I C 1.979 178.087 176.117 -0.016 0.000 1.097 63 I CA 1.233 62.513 61.300 -0.032 0.000 1.363 63 I CB -0.046 37.923 38.000 -0.051 0.000 1.051 63 I HN 0.148 nan 8.210 nan 0.000 0.413 64 V N -3.910 115.891 119.914 -0.188 0.000 3.432 64 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 64 V C 1.925 177.787 176.094 -0.388 0.000 1.464 64 V CA 0.281 62.386 62.300 -0.325 0.000 1.046 64 V CB -0.456 31.087 31.823 -0.468 0.000 0.887 64 V HN 0.139 nan 8.190 nan 0.000 0.441 65 A N 1.834 124.509 122.820 -0.241 0.000 2.076 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 65 A C 2.090 179.646 177.584 -0.046 0.000 1.160 65 A CA 1.992 53.966 52.037 -0.105 0.000 0.653 65 A CB -1.019 17.993 19.000 0.020 0.000 0.801 65 A HN 0.970 nan 8.150 nan 0.000 0.455 66 H N -1.159 117.851 119.070 -0.100 0.000 2.547 66 H HA 0.150 4.706 4.556 -0.000 0.000 0.272 66 H C 1.696 176.962 175.328 -0.103 0.000 0.989 66 H CA 0.907 56.908 56.048 -0.078 0.000 1.214 66 H CB -0.539 29.183 29.762 -0.066 0.000 1.389 66 H HN 0.438 nan 8.280 nan 0.000 0.577 67 L N 0.695 121.497 121.223 -0.702 0.000 2.027 67 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 67 L C -0.328 176.270 176.870 -0.453 0.000 1.074 67 L CA 0.907 55.387 54.840 -0.600 0.000 0.745 67 L CB -1.040 40.671 42.059 -0.580 0.000 0.898 67 L HN 0.283 nan 8.230 nan 0.000 0.433 68 P HA -0.109 nan 4.420 nan 0.000 0.214 68 P C -1.396 175.768 177.300 -0.226 0.000 1.163 68 P CA 1.539 64.273 63.100 -0.610 0.000 0.883 68 P CB -1.107 30.384 31.700 -0.348 0.000 0.788 69 P HA -0.146 nan 4.420 nan 0.000 0.216 69 P C 1.795 179.092 177.300 -0.004 0.000 1.150 69 P CA 1.150 64.248 63.100 -0.004 0.000 0.837 69 P CB -0.464 31.246 31.700 0.016 0.000 0.786 70 L N -0.883 120.316 121.223 -0.041 0.000 2.017 70 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 70 L C 2.082 178.949 176.870 -0.005 0.000 1.073 70 L CA 1.986 56.818 54.840 -0.014 0.000 0.745 70 L CB -0.841 41.205 42.059 -0.022 0.000 0.894 70 L HN 0.073 nan 8.230 nan 0.000 0.432 71 C N 0.077 119.355 119.300 -0.035 0.000 2.413 71 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 71 C C 2.497 177.557 174.990 0.117 0.000 1.265 71 C CA 0.755 59.803 59.018 0.049 0.000 1.752 71 C CB -0.865 26.931 27.740 0.095 0.000 1.998 71 C HN 0.548 nan 8.230 nan 0.000 0.489 72 E N 0.639 120.919 120.200 0.133 0.000 2.047 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 72 E C 2.038 178.685 176.600 0.078 0.000 0.987 72 E CA 1.197 57.677 56.400 0.134 0.000 0.799 72 E CB -0.232 29.556 29.700 0.148 0.000 0.752 72 E HN 0.592 nan 8.360 nan 0.000 0.449 73 E N 1.219 121.454 120.200 0.059 0.000 2.086 73 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 73 E C 1.444 178.067 176.600 0.039 0.000 1.012 73 E CA 1.525 57.951 56.400 0.042 0.000 0.812 73 E CB 0.174 29.895 29.700 0.034 0.000 0.743 73 E HN -0.064 nan 8.360 nan 0.000 0.453 74 K N 0.273 120.698 120.400 0.041 0.000 2.404 74 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 74 K C -0.283 176.340 176.600 0.038 0.000 1.023 74 K CA 0.438 56.745 56.287 0.034 0.000 1.094 74 K CB 0.375 32.894 32.500 0.030 0.000 0.841 74 K HN 0.251 nan 8.250 nan 0.000 0.523 75 E N 0.596 120.826 120.200 0.050 0.000 2.340 75 E HA -0.214 4.136 4.350 -0.000 0.000 0.240 75 E C -0.629 175.999 176.600 0.047 0.000 1.154 75 E CA 0.428 56.856 56.400 0.047 0.000 0.717 75 E CB -1.768 27.950 29.700 0.030 0.000 1.250 75 E HN 0.320 nan 8.360 nan 0.000 0.386 76 I N 0.885 121.498 120.570 0.071 0.000 2.404 76 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 76 I C -2.163 174.020 176.117 0.110 0.000 0.992 76 I CA -2.342 59.001 61.300 0.071 0.000 1.149 76 I CB 1.551 39.590 38.000 0.066 0.000 1.315 76 I HN -0.189 nan 8.210 nan 0.000 0.446 77 P HA 0.161 nan 4.420 nan 0.000 0.271 77 P C -1.592 175.750 177.300 0.070 0.000 1.216 77 P CA 0.158 63.258 63.100 -0.000 0.000 0.776 77 P CB 0.265 31.949 31.700 -0.027 0.000 0.881 78 Y N 1.292 121.595 120.300 0.005 0.000 2.588 78 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 78 Y C -1.271 174.606 175.900 -0.040 0.000 1.065 78 Y CA -1.482 56.582 58.100 -0.060 0.000 1.038 78 Y CB 1.423 39.802 38.460 -0.135 0.000 1.297 78 Y HN 0.304 nan 8.280 nan 0.000 0.467 79 I N 1.397 121.977 120.570 0.016 0.000 3.102 79 I HA 0.492 4.662 4.170 -0.000 0.000 0.310 79 I C -1.971 174.028 176.117 -0.197 0.000 1.246 79 I CA -1.334 59.959 61.300 -0.012 0.000 0.979 79 I CB 2.694 40.741 38.000 0.077 0.000 1.267 79 I HN 0.821 nan 8.210 nan 0.000 0.451 80 Y N 4.519 124.873 120.300 0.089 0.000 2.335 80 Y HA 0.509 5.058 4.550 -0.000 0.000 0.338 80 Y C 0.114 176.038 175.900 0.042 0.000 0.977 80 Y CA -0.714 57.403 58.100 0.029 0.000 1.114 80 Y CB 1.815 40.227 38.460 -0.080 0.000 1.182 80 Y HN 0.279 nan 8.280 nan 0.000 0.463 81 V N 1.393 121.413 119.914 0.176 0.000 2.732 81 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 81 V C -2.480 173.680 176.094 0.111 0.000 1.053 81 V CA -2.531 59.839 62.300 0.117 0.000 0.957 81 V CB 1.932 33.802 31.823 0.077 0.000 1.018 81 V HN 0.476 nan 8.190 nan 0.000 0.452 82 P HA 0.043 nan 4.420 nan 0.000 0.217 82 P C 0.577 177.907 177.300 0.050 0.000 1.154 82 P CA 1.093 64.225 63.100 0.053 0.000 0.841 82 P CB 0.242 31.964 31.700 0.036 0.000 0.788 83 S N -0.733 114.996 115.700 0.049 0.000 2.500 83 S HA 0.384 4.853 4.470 -0.000 0.000 0.301 83 S C 0.822 175.448 174.600 0.043 0.000 1.092 83 S CA -0.726 57.499 58.200 0.041 0.000 1.030 83 S CB 1.359 64.577 63.200 0.030 0.000 1.031 83 S HN -0.009 nan 8.310 nan 0.000 0.483 84 K N 2.934 123.359 120.400 0.042 0.000 2.361 84 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 84 K C 1.603 178.218 176.600 0.025 0.000 1.039 84 K CA 0.296 56.604 56.287 0.035 0.000 1.001 84 K CB -0.056 32.466 32.500 0.035 0.000 0.795 84 K HN 0.389 nan 8.250 nan 0.000 0.495 85 K N 2.617 123.030 120.400 0.023 0.000 2.031 85 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 85 K C 1.914 178.524 176.600 0.017 0.000 1.049 85 K CA 1.920 58.218 56.287 0.017 0.000 0.939 85 K CB -0.068 32.441 32.500 0.016 0.000 0.717 85 K HN 0.498 nan 8.250 nan 0.000 0.438 86 E N 0.095 120.307 120.200 0.019 0.000 2.285 86 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 86 E C 1.836 178.448 176.600 0.019 0.000 0.997 86 E CA 0.695 57.106 56.400 0.019 0.000 0.845 86 E CB -0.256 29.456 29.700 0.020 0.000 0.782 86 E HN 0.235 nan 8.360 nan 0.000 0.491 87 L N 1.533 122.770 121.223 0.022 0.000 2.179 87 L HA 0.159 4.499 4.340 -0.000 0.000 0.208 87 L C 2.183 179.062 176.870 0.015 0.000 1.096 87 L CA 1.976 56.829 54.840 0.021 0.000 0.779 87 L CB -0.572 41.503 42.059 0.026 0.000 0.922 87 L HN 0.184 nan 8.230 nan 0.000 0.443 88 G N -0.902 107.907 108.800 0.014 0.000 2.402 88 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 88 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 88 G C 1.604 176.510 174.900 0.009 0.000 1.162 88 G CA 0.652 45.758 45.100 0.010 0.000 0.777 88 G HN 0.577 nan 8.290 nan 0.000 0.539 89 A N 1.181 124.007 122.820 0.010 0.000 1.940 89 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 89 A C 2.756 180.346 177.584 0.009 0.000 1.176 89 A CA 2.254 54.296 52.037 0.009 0.000 0.631 89 A CB -0.679 18.327 19.000 0.010 0.000 0.814 89 A HN 0.773 nan 8.150 nan 0.000 0.446 90 A N -0.567 122.260 122.820 0.011 0.000 2.014 90 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 90 A C 2.211 179.800 177.584 0.009 0.000 1.163 90 A CA 1.556 53.599 52.037 0.011 0.000 0.652 90 A CB -0.620 18.388 19.000 0.013 0.000 0.808 90 A HN 1.052 nan 8.150 nan 0.000 0.449 91 A N -1.463 121.362 122.820 0.008 0.000 2.251 91 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 91 A C 1.508 179.095 177.584 0.005 0.000 1.187 91 A CA 0.990 53.031 52.037 0.006 0.000 0.823 91 A CB -0.912 18.091 19.000 0.005 0.000 0.846 91 A HN 1.869 nan 8.150 nan 0.000 0.486 92 G N 0.048 108.852 108.800 0.006 0.000 2.303 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 92 G C -0.122 174.780 174.900 0.004 0.000 1.106 92 G CA 0.242 45.344 45.100 0.005 0.000 0.900 92 G HN 1.435 nan 8.290 nan 0.000 0.495 93 I N -4.685 115.888 120.570 0.005 0.000 2.894 93 I HA 0.653 4.823 4.170 -0.000 0.000 0.302 93 I C 0.492 176.612 176.117 0.005 0.000 1.188 93 I CA -1.456 59.846 61.300 0.004 0.000 1.014 93 I CB 1.684 39.686 38.000 0.004 0.000 1.242 93 I HN -0.042 nan 8.210 nan 0.000 0.430 94 E N 2.032 122.235 120.200 0.004 0.000 2.476 94 E HA 0.200 4.550 4.350 -0.000 0.000 0.191 94 E C -0.267 176.336 176.600 0.005 0.000 1.064 94 E CA 0.123 56.526 56.400 0.005 0.000 0.866 94 E CB 0.719 30.422 29.700 0.004 0.000 0.952 94 E HN 0.418 nan 8.360 nan 0.000 0.492 95 V N 0.764 120.681 119.914 0.005 0.000 2.919 95 V HA 0.507 4.627 4.120 -0.000 0.000 0.316 95 V C 0.242 176.339 176.094 0.006 0.000 1.077 95 V CA -1.011 61.293 62.300 0.005 0.000 0.977 95 V CB 1.794 33.620 31.823 0.004 0.000 1.039 95 V HN 0.159 nan 8.190 nan 0.000 0.441 96 A N 1.736 124.560 122.820 0.007 0.000 2.409 96 A HA 0.731 5.050 4.320 -0.000 0.000 0.246 96 A C 0.216 177.804 177.584 0.007 0.000 1.099 96 A CA 0.421 52.463 52.037 0.009 0.000 0.789 96 A CB 0.195 19.201 19.000 0.011 0.000 1.053 96 A HN 1.702 nan 8.150 nan 0.000 0.503 97 A N -0.541 122.284 122.820 0.008 0.000 2.446 97 A HA 0.626 4.946 4.320 -0.000 0.000 0.282 97 A C 0.665 178.252 177.584 0.004 0.000 1.102 97 A CA 0.204 52.243 52.037 0.004 0.000 0.737 97 A CB 0.658 19.660 19.000 0.004 0.000 1.212 97 A HN 2.038 nan 8.150 nan 0.000 0.434 98 A N 1.876 124.693 122.820 -0.004 0.000 1.933 98 A HA 0.301 4.620 4.320 -0.000 0.000 0.218 98 A C 1.262 178.833 177.584 -0.022 0.000 1.175 98 A CA 1.961 53.990 52.037 -0.012 0.000 0.628 98 A CB -0.362 18.618 19.000 -0.032 0.000 0.814 98 A HN 1.988 nan 8.150 nan 0.000 0.444 99 S N -3.209 112.474 115.700 -0.027 0.000 2.570 99 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 99 S C -1.161 173.425 174.600 -0.024 0.000 1.149 99 S CA -0.600 57.578 58.200 -0.037 0.000 0.837 99 S CB 1.863 65.017 63.200 -0.076 0.000 1.124 99 S HN 0.541 nan 8.310 nan 0.000 0.465 100 V N 0.617 120.517 119.914 -0.023 0.000 2.777 100 V HA 0.814 4.934 4.120 -0.000 0.000 0.306 100 V C -0.392 175.695 176.094 -0.012 0.000 1.112 100 V CA -0.315 61.978 62.300 -0.012 0.000 0.917 100 V CB 1.817 33.638 31.823 -0.003 0.000 1.018 100 V HN 1.416 nan 8.190 nan 0.000 0.426 101 A N 5.536 128.351 122.820 -0.008 0.000 2.324 101 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 101 A C -0.681 176.904 177.584 0.001 0.000 1.165 101 A CA -0.550 51.485 52.037 -0.003 0.000 0.813 101 A CB 0.817 19.814 19.000 -0.004 0.000 1.197 101 A HN 0.759 nan 8.150 nan 0.000 0.484 102 I N 3.960 124.532 120.570 0.004 0.000 2.304 102 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 102 I C 0.307 176.427 176.117 0.005 0.000 1.018 102 I CA -0.382 60.921 61.300 0.005 0.000 1.260 102 I CB 1.051 39.055 38.000 0.006 0.000 1.390 102 I HN 0.619 nan 8.210 nan 0.000 0.475 103 I N 4.056 124.629 120.570 0.004 0.000 2.512 103 I HA 0.112 4.282 4.170 -0.000 0.000 0.247 103 I C 0.990 177.109 176.117 0.004 0.000 1.094 103 I CA 1.088 62.391 61.300 0.004 0.000 1.427 103 I CB -0.235 37.768 38.000 0.003 0.000 1.149 103 I HN 0.557 nan 8.210 nan 0.000 0.438 104 E N 1.669 121.871 120.200 0.004 0.000 2.220 104 E HA 0.222 4.572 4.350 -0.000 0.000 0.256 104 E C -1.969 174.633 176.600 0.003 0.000 0.881 104 E CA -1.895 54.507 56.400 0.003 0.000 0.766 104 E CB 2.532 32.234 29.700 0.003 0.000 1.187 104 E HN -0.105 nan 8.360 nan 0.000 0.419 105 P HA -0.180 nan 4.420 nan 0.000 0.217 105 P C 0.784 178.086 177.300 0.003 0.000 1.151 105 P CA 1.785 64.887 63.100 0.003 0.000 0.849 105 P CB 0.157 31.858 31.700 0.002 0.000 0.787 106 G N -0.441 108.360 108.800 0.002 0.000 2.583 106 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.292 106 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.292 106 G C 0.999 175.900 174.900 0.002 0.000 1.203 106 G CA 0.620 45.721 45.100 0.002 0.000 0.987 106 G HN 0.232 nan 8.290 nan 0.000 0.554 107 K N 1.074 121.476 120.400 0.002 0.000 2.296 107 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 107 K C 2.202 178.803 176.600 0.002 0.000 1.048 107 K CA 0.908 57.196 56.287 0.002 0.000 0.966 107 K CB -0.007 32.494 32.500 0.002 0.000 0.754 107 K HN 0.687 nan 8.250 nan 0.000 0.466 108 A N 1.705 124.527 122.820 0.003 0.000 2.543 108 A HA 0.049 4.369 4.320 -0.000 0.000 0.258 108 A C 1.519 179.104 177.584 0.002 0.000 1.391 108 A CA -0.028 52.011 52.037 0.003 0.000 1.066 108 A CB -0.422 18.581 19.000 0.005 0.000 0.972 108 A HN 0.138 nan 8.150 nan 0.000 0.560 109 R N -0.168 120.333 120.500 0.002 0.000 2.066 109 R HA -0.112 4.227 4.340 -0.000 0.000 0.232 109 R C 0.897 177.197 176.300 -0.000 0.000 1.131 109 R CA 1.728 57.828 56.100 0.001 0.000 0.955 109 R CB -0.025 30.276 30.300 0.000 0.000 0.851 109 R HN 0.514 nan 8.270 nan 0.000 0.432 110 D N 0.633 121.033 120.400 -0.001 0.000 2.103 110 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 110 D C 1.872 178.171 176.300 -0.002 0.000 0.978 110 D CA 0.598 54.597 54.000 -0.002 0.000 0.829 110 D CB -0.262 40.537 40.800 -0.002 0.000 0.981 110 D HN 0.074 nan 8.370 nan 0.000 0.464 111 L N 0.886 122.109 121.223 0.000 0.000 2.103 111 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 111 L C 2.054 178.925 176.870 0.001 0.000 1.080 111 L CA 1.509 56.349 54.840 0.001 0.000 0.764 111 L CB -0.520 41.541 42.059 0.004 0.000 0.890 111 L HN -0.099 nan 8.230 nan 0.000 0.435 112 V N -0.758 119.156 119.914 0.000 0.000 2.649 112 V HA -0.157 3.962 4.120 -0.000 0.000 0.248 112 V C 2.479 178.570 176.094 -0.005 0.000 1.054 112 V CA 1.359 63.658 62.300 -0.001 0.000 1.073 112 V CB -0.273 31.551 31.823 0.001 0.000 0.699 112 V HN 0.589 nan 8.190 nan 0.000 0.463 113 E N 0.505 120.701 120.200 -0.006 0.000 2.085 113 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 113 E C 2.220 178.811 176.600 -0.014 0.000 0.994 113 E CA 1.763 58.157 56.400 -0.010 0.000 0.801 113 E CB -0.108 29.587 29.700 -0.008 0.000 0.743 113 E HN 0.682 nan 8.360 nan 0.000 0.453 114 E N 0.598 120.791 120.200 -0.011 0.000 2.051 114 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 114 E C 2.278 178.868 176.600 -0.018 0.000 0.991 114 E CA 1.353 57.745 56.400 -0.014 0.000 0.799 114 E CB -0.192 29.503 29.700 -0.008 0.000 0.748 114 E HN 0.410 nan 8.360 nan 0.000 0.449 115 I N 1.071 121.634 120.570 -0.012 0.000 2.335 115 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 115 I C 2.619 178.719 176.117 -0.029 0.000 1.129 115 I CA 1.023 62.317 61.300 -0.011 0.000 1.402 115 I CB -0.430 37.571 38.000 0.002 0.000 1.069 115 I HN 0.137 nan 8.210 nan 0.000 0.424 116 A N 0.503 123.305 122.820 -0.031 0.000 1.930 116 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 116 A C 2.384 179.930 177.584 -0.063 0.000 1.175 116 A CA 1.132 53.140 52.037 -0.048 0.000 0.627 116 A CB -0.457 18.522 19.000 -0.035 0.000 0.815 116 A HN 0.307 nan 8.150 nan 0.000 0.443 117 M N 0.643 120.213 119.600 -0.050 0.000 2.065 117 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 117 M C 1.864 178.120 176.300 -0.074 0.000 1.071 117 M CA 2.137 57.404 55.300 -0.055 0.000 1.109 117 M CB -0.830 31.747 32.600 -0.039 0.000 1.313 117 M HN 0.468 nan 8.290 nan 0.000 0.408 118 K N -0.098 120.262 120.400 -0.067 0.000 2.152 118 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 118 K C 1.749 178.264 176.600 -0.142 0.000 1.048 118 K CA 1.840 58.080 56.287 -0.080 0.000 0.933 118 K CB -0.851 31.621 32.500 -0.047 0.000 0.721 118 K HN 0.524 nan 8.250 nan 0.000 0.447 119 V N -0.782 119.033 119.914 -0.164 0.000 2.719 119 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 119 V C 2.198 178.098 176.094 -0.324 0.000 1.065 119 V CA 1.050 63.167 62.300 -0.304 0.000 1.086 119 V CB -0.302 31.376 31.823 -0.242 0.000 0.700 119 V HN -0.000 nan 8.190 nan 0.000 0.467 120 K N 1.156 121.437 120.400 -0.200 0.000 2.044 120 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 120 K C 2.175 178.672 176.600 -0.171 0.000 1.049 120 K CA 2.336 58.527 56.287 -0.160 0.000 0.927 120 K CB -0.502 31.936 32.500 -0.103 0.000 0.713 120 K HN 0.703 nan 8.250 nan 0.000 0.443 121 E N 0.566 120.668 120.200 -0.164 0.000 2.047 121 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 121 E C 2.266 178.748 176.600 -0.197 0.000 0.987 121 E CA 0.704 57.018 56.400 -0.144 0.000 0.799 121 E CB -0.529 29.105 29.700 -0.111 0.000 0.752 121 E HN 0.303 nan 8.360 nan 0.000 0.449 122 L N 0.523 121.562 121.223 -0.308 0.000 2.447 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.225 122 L C 1.293 177.886 176.870 -0.462 0.000 1.148 122 L CA 0.406 54.982 54.840 -0.440 0.000 0.808 122 L CB -0.384 41.214 42.059 -0.768 0.000 0.928 122 L HN 0.107 nan 8.230 nan 0.000 0.448 123 M N 0.000 119.389 119.600 -0.351 0.000 2.572 123 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 123 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 123 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411