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 3jyw_1_U DATA FIRST_RESID 9 DATA SEQUENCE SSDRRKARKA YFTAPSSQRR VLLSAPLSKE LRAQYGIKAL PIRRDDEVLV DATA SEQUENCE VRGSKKGQEG KISSVYRLKF AVQVDKVTKE KVNGASVPIN LHPSKLVITK DATA SEQUENCE LHLDKDRKAL IQRKGG 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.583 174.600 -0.028 0.000 1.055 9 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 9 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 10 S N 1.819 117.508 115.700 -0.018 0.000 2.498 10 S HA 0.507 4.977 4.470 -0.000 0.000 0.314 10 S C -1.094 173.494 174.600 -0.019 0.000 1.141 10 S CA -0.018 58.173 58.200 -0.015 0.000 1.087 10 S CB -1.505 61.690 63.200 -0.009 0.000 1.178 10 S HN 0.596 nan 8.310 nan 0.000 0.533 11 D N 2.612 122.997 120.400 -0.024 0.000 2.734 11 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 11 D C 0.466 176.746 176.300 -0.033 0.000 1.222 11 D CA -0.477 53.506 54.000 -0.029 0.000 0.761 11 D CB 1.146 41.923 40.800 -0.038 0.000 1.569 11 D HN 0.445 nan 8.370 nan 0.000 0.477 12 R N 1.313 121.797 120.500 -0.027 0.000 2.048 12 R HA 0.045 4.385 4.340 -0.000 0.000 0.224 12 R C 2.236 178.515 176.300 -0.036 0.000 1.163 12 R CA 0.813 56.900 56.100 -0.021 0.000 0.956 12 R CB 0.010 30.302 30.300 -0.013 0.000 0.849 12 R HN 0.424 nan 8.270 nan 0.000 0.435 13 R N 1.222 121.697 120.500 -0.042 0.000 2.092 13 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 13 R C 1.817 178.074 176.300 -0.071 0.000 1.119 13 R CA 1.412 57.479 56.100 -0.055 0.000 0.970 13 R CB -0.206 30.061 30.300 -0.056 0.000 0.864 13 R HN 0.042 nan 8.270 nan 0.000 0.440 14 K N 0.193 120.551 120.400 -0.069 0.000 2.418 14 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 14 K C 1.742 178.272 176.600 -0.117 0.000 1.035 14 K CA 0.609 56.851 56.287 -0.075 0.000 1.003 14 K CB 0.234 32.701 32.500 -0.054 0.000 0.793 14 K HN 0.314 nan 8.250 nan 0.000 0.494 15 A N 0.723 123.451 122.820 -0.153 0.000 1.935 15 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 15 A C 1.839 179.117 177.584 -0.510 0.000 1.178 15 A CA 0.602 52.470 52.037 -0.282 0.000 0.640 15 A CB -0.116 18.761 19.000 -0.206 0.000 0.825 15 A HN 0.176 nan 8.150 nan 0.000 0.447 16 R N -0.236 120.101 120.500 -0.272 0.000 2.189 16 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 16 R C 2.101 178.378 176.300 -0.039 0.000 1.092 16 R CA 1.202 57.230 56.100 -0.121 0.000 0.989 16 R CB -0.166 30.152 30.300 0.030 0.000 0.876 16 R HN 0.549 nan 8.270 nan 0.000 0.457 17 K N 0.780 121.135 120.400 -0.076 0.000 2.032 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 17 K C 1.968 178.603 176.600 0.057 0.000 1.048 17 K CA 1.606 57.897 56.287 0.007 0.000 0.927 17 K CB -0.083 32.399 32.500 -0.030 0.000 0.712 17 K HN 0.168 nan 8.250 nan 0.000 0.441 18 A N 0.014 122.795 122.820 -0.065 0.000 1.969 18 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 18 A C 1.767 179.429 177.584 0.130 0.000 1.169 18 A CA 1.099 53.125 52.037 -0.018 0.000 0.635 18 A CB -0.598 18.330 19.000 -0.121 0.000 0.810 18 A HN 0.364 nan 8.150 nan 0.000 0.445 19 Y N -1.893 118.481 120.300 0.125 0.000 2.263 19 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 19 Y C 2.047 178.091 175.900 0.240 0.000 1.130 19 Y CA 0.200 58.377 58.100 0.129 0.000 1.179 19 Y CB -1.090 37.413 38.460 0.071 0.000 0.998 19 Y HN 0.402 nan 8.280 nan 0.000 0.532 20 F N 0.332 120.437 119.950 0.259 0.000 2.053 20 F HA -0.095 4.432 4.527 -0.000 0.000 0.292 20 F C 1.916 177.827 175.800 0.186 0.000 1.125 20 F CA 1.814 59.949 58.000 0.224 0.000 1.193 20 F CB -0.576 38.505 39.000 0.135 0.000 0.996 20 F HN -0.161 nan 8.300 nan 0.000 0.470 21 T N 1.769 116.464 114.554 0.235 0.000 3.285 21 T HA 0.562 4.912 4.350 -0.000 0.000 0.232 21 T C -0.128 174.630 174.700 0.096 0.000 0.973 21 T CA -0.243 61.913 62.100 0.093 0.000 1.023 21 T CB -1.433 67.525 68.868 0.150 0.000 1.158 21 T HN 0.389 nan 8.240 nan 0.000 0.590 22 A N 3.711 126.605 122.820 0.124 0.000 2.388 22 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 22 A C -1.920 175.711 177.584 0.080 0.000 1.095 22 A CA -1.252 50.868 52.037 0.137 0.000 0.791 22 A CB 0.222 19.357 19.000 0.225 0.000 1.029 22 A HN 0.514 nan 8.150 nan 0.000 0.489 23 P HA 0.128 nan 4.420 nan 0.000 0.275 23 P C 0.807 178.129 177.300 0.037 0.000 1.266 23 P CA 0.080 63.203 63.100 0.038 0.000 0.793 23 P CB 0.695 32.417 31.700 0.036 0.000 1.074 24 S N -0.910 114.800 115.700 0.016 0.000 2.453 24 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 24 S C 1.882 176.496 174.600 0.024 0.000 1.005 24 S CA 1.248 59.454 58.200 0.009 0.000 0.949 24 S CB -1.447 61.749 63.200 -0.007 0.000 0.774 24 S HN 0.599 nan 8.310 nan 0.000 0.510 25 S N 1.851 117.568 115.700 0.028 0.000 2.368 25 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 25 S C 2.077 176.704 174.600 0.044 0.000 1.030 25 S CA 1.106 59.324 58.200 0.030 0.000 0.999 25 S CB -0.726 62.490 63.200 0.026 0.000 0.844 25 S HN 0.645 nan 8.310 nan 0.000 0.459 26 Q N 0.867 120.704 119.800 0.062 0.000 2.187 26 Q HA 0.122 4.462 4.340 -0.000 0.000 0.199 26 Q C 2.218 178.285 176.000 0.113 0.000 0.957 26 Q CA 0.389 56.242 55.803 0.082 0.000 0.857 26 Q CB -0.003 28.795 28.738 0.100 0.000 0.929 26 Q HN 0.535 nan 8.270 nan 0.000 0.453 27 R N -0.221 120.360 120.500 0.134 0.000 2.285 27 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 27 R C 2.081 178.470 176.300 0.148 0.000 1.068 27 R CA 0.597 56.820 56.100 0.206 0.000 1.004 27 R CB 0.074 30.444 30.300 0.117 0.000 0.873 27 R HN 0.218 nan 8.270 nan 0.000 0.467 28 R N -0.119 120.430 120.500 0.081 0.000 2.066 28 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 28 R C 2.157 178.487 176.300 0.050 0.000 1.131 28 R CA 1.395 57.527 56.100 0.053 0.000 0.955 28 R CB -0.226 30.092 30.300 0.030 0.000 0.851 28 R HN 0.052 nan 8.270 nan 0.000 0.432 29 V N 0.781 120.723 119.914 0.048 0.000 2.407 29 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 29 V C 1.828 177.927 176.094 0.008 0.000 1.041 29 V CA 1.168 63.481 62.300 0.023 0.000 1.040 29 V CB -0.294 31.541 31.823 0.019 0.000 0.671 29 V HN 0.157 nan 8.190 nan 0.000 0.455 30 L N -0.125 121.113 121.223 0.025 0.000 2.622 30 L HA 0.089 4.429 4.340 -0.000 0.000 0.233 30 L C 1.058 177.897 176.870 -0.052 0.000 1.156 30 L CA 1.186 55.983 54.840 -0.072 0.000 0.866 30 L CB -0.883 41.105 42.059 -0.119 0.000 0.980 30 L HN 0.262 nan 8.230 nan 0.000 0.448 31 L N 0.140 121.411 121.223 0.081 0.000 2.423 31 L HA 0.157 4.497 4.340 -0.000 0.000 0.249 31 L C 0.574 177.434 176.870 -0.016 0.000 1.276 31 L CA -0.283 54.594 54.840 0.061 0.000 1.199 31 L CB -0.637 41.473 42.059 0.084 0.000 1.407 31 L HN 0.204 nan 8.230 nan 0.000 0.410 32 S N 0.596 116.258 115.700 -0.063 0.000 2.638 32 S HA 0.949 5.419 4.470 -0.000 0.000 0.298 32 S C -0.289 174.275 174.600 -0.059 0.000 1.111 32 S CA -0.566 57.600 58.200 -0.057 0.000 1.027 32 S CB 2.842 66.001 63.200 -0.068 0.000 1.064 32 S HN 0.399 nan 8.310 nan 0.000 0.525 33 A N 0.998 123.795 122.820 -0.038 0.000 2.597 33 A HA 0.816 5.136 4.320 -0.000 0.000 0.292 33 A C -3.205 174.370 177.584 -0.016 0.000 1.057 33 A CA -1.392 50.628 52.037 -0.029 0.000 0.674 33 A CB 0.458 19.442 19.000 -0.027 0.000 1.278 33 A HN 0.645 nan 8.150 nan 0.000 0.416 34 P HA 0.504 nan 4.420 nan 0.000 0.275 34 P C -0.650 176.655 177.300 0.008 0.000 1.266 34 P CA -0.182 62.918 63.100 -0.000 0.000 0.793 34 P CB 0.498 32.199 31.700 0.002 0.000 1.074 35 L N -0.110 121.123 121.223 0.017 0.000 2.352 35 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 35 L C 1.069 177.954 176.870 0.025 0.000 1.034 35 L CA -0.715 54.142 54.840 0.029 0.000 0.806 35 L CB 1.138 43.228 42.059 0.051 0.000 1.244 35 L HN 0.339 nan 8.230 nan 0.000 0.447 36 S N 0.073 115.789 115.700 0.026 0.000 2.624 36 S HA 0.145 4.615 4.470 -0.000 0.000 0.263 36 S C 0.971 175.581 174.600 0.016 0.000 1.287 36 S CA -0.655 57.556 58.200 0.017 0.000 0.990 36 S CB 1.102 64.310 63.200 0.013 0.000 0.950 36 S HN 0.505 nan 8.310 nan 0.000 0.561 37 K N 1.245 121.649 120.400 0.007 0.000 2.148 37 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 37 K C 1.665 178.262 176.600 -0.006 0.000 1.050 37 K CA 1.378 57.666 56.287 0.003 0.000 0.942 37 K CB -0.099 32.400 32.500 -0.001 0.000 0.724 37 K HN 0.764 nan 8.250 nan 0.000 0.446 38 E N 0.902 121.094 120.200 -0.014 0.000 2.489 38 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 38 E C 1.575 178.142 176.600 -0.055 0.000 1.057 38 E CA 0.139 56.518 56.400 -0.035 0.000 0.866 38 E CB -0.036 29.642 29.700 -0.036 0.000 0.916 38 E HN 0.230 nan 8.360 nan 0.000 0.500 39 L N 0.248 121.460 121.223 -0.018 0.000 2.253 39 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 39 L C 2.600 179.497 176.870 0.045 0.000 1.078 39 L CA 0.350 55.197 54.840 0.011 0.000 0.805 39 L CB -0.150 41.966 42.059 0.095 0.000 0.963 39 L HN 0.035 nan 8.230 nan 0.000 0.459 40 R N 0.536 121.062 120.500 0.043 0.000 2.081 40 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 40 R C 2.220 178.531 176.300 0.018 0.000 1.131 40 R CA 1.412 57.542 56.100 0.050 0.000 0.960 40 R CB -0.418 29.901 30.300 0.032 0.000 0.856 40 R HN 0.282 nan 8.270 nan 0.000 0.436 41 A N 0.476 123.285 122.820 -0.018 0.000 2.206 41 A HA -0.121 4.199 4.320 -0.000 0.000 0.211 41 A C 1.912 179.448 177.584 -0.080 0.000 1.158 41 A CA 0.683 52.698 52.037 -0.036 0.000 0.761 41 A CB -0.134 18.846 19.000 -0.034 0.000 0.801 41 A HN 0.361 nan 8.150 nan 0.000 0.473 42 Q N -1.995 117.713 119.800 -0.153 0.000 2.178 42 Q HA 0.002 4.342 4.340 -0.000 0.000 0.195 42 Q C 1.116 176.928 176.000 -0.313 0.000 0.960 42 Q CA 0.864 56.478 55.803 -0.315 0.000 0.843 42 Q CB -0.025 28.376 28.738 -0.561 0.000 0.927 42 Q HN 0.617 nan 8.270 nan 0.000 0.487 43 Y N -1.697 118.600 120.300 -0.006 0.000 2.612 43 Y HA 0.433 4.983 4.550 -0.000 0.000 0.221 43 Y C 1.722 177.619 175.900 -0.004 0.000 0.991 43 Y CA 0.675 58.772 58.100 -0.006 0.000 1.165 43 Y CB -0.157 38.300 38.460 -0.006 0.000 1.043 43 Y HN 0.238 nan 8.280 nan 0.000 0.474 44 G N -1.455 107.468 108.800 0.206 0.000 4.103 44 G HA2 0.040 4.000 3.960 -0.000 0.000 0.163 44 G HA3 0.040 4.000 3.960 -0.000 0.000 0.163 44 G C -0.204 174.744 174.900 0.081 0.000 0.840 44 G CA -0.360 44.801 45.100 0.101 0.000 0.905 44 G HN 0.085 nan 8.290 nan 0.000 0.377 45 I N 2.376 123.001 120.570 0.091 0.000 2.880 45 I HA 0.095 4.265 4.170 -0.000 0.000 0.296 45 I C 1.493 177.635 176.117 0.043 0.000 1.220 45 I CA 0.195 61.522 61.300 0.046 0.000 1.435 45 I CB 0.424 38.432 38.000 0.014 0.000 1.339 45 I HN 0.035 nan 8.210 nan 0.000 0.583 46 K N 4.330 124.744 120.400 0.023 0.000 1.964 46 K HA 0.065 4.385 4.320 -0.000 0.000 0.218 46 K C 0.542 177.151 176.600 0.015 0.000 1.043 46 K CA 1.378 57.676 56.287 0.017 0.000 0.966 46 K CB -0.079 32.426 32.500 0.009 0.000 0.739 46 K HN 0.815 nan 8.250 nan 0.000 0.443 47 A N 0.256 123.079 122.820 0.005 0.000 2.430 47 A HA 0.743 5.063 4.320 -0.000 0.000 0.300 47 A C -1.074 176.506 177.584 -0.006 0.000 1.124 47 A CA -0.658 51.379 52.037 0.000 0.000 0.766 47 A CB 1.453 20.447 19.000 -0.009 0.000 1.328 47 A HN 0.246 nan 8.150 nan 0.000 0.424 48 L N 0.903 122.121 121.223 -0.008 0.000 2.415 48 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 48 L C -2.417 174.446 176.870 -0.013 0.000 1.010 48 L CA -2.005 52.826 54.840 -0.016 0.000 0.826 48 L CB 3.031 45.076 42.059 -0.023 0.000 1.405 48 L HN 0.550 nan 8.230 nan 0.000 0.410 49 P HA 0.263 nan 4.420 nan 0.000 0.274 49 P C -1.283 176.010 177.300 -0.012 0.000 1.246 49 P CA -0.320 62.774 63.100 -0.010 0.000 0.795 49 P CB 1.009 32.707 31.700 -0.003 0.000 1.006 50 I N 1.800 122.361 120.570 -0.015 0.000 2.377 50 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 50 I C 0.969 177.068 176.117 -0.030 0.000 0.987 50 I CA -0.505 60.780 61.300 -0.024 0.000 1.185 50 I CB 1.085 39.065 38.000 -0.034 0.000 1.341 50 I HN 0.409 nan 8.210 nan 0.000 0.455 51 R N 3.752 124.231 120.500 -0.035 0.000 2.922 51 R HA 0.548 4.888 4.340 -0.000 0.000 0.256 51 R C 0.982 177.247 176.300 -0.060 0.000 1.138 51 R CA -0.864 55.209 56.100 -0.045 0.000 0.995 51 R CB 2.109 32.389 30.300 -0.033 0.000 1.226 51 R HN 0.408 nan 8.270 nan 0.000 0.481 52 R N 0.377 120.834 120.500 -0.072 0.000 2.064 52 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 52 R C 0.519 176.777 176.300 -0.070 0.000 1.144 52 R CA 1.730 57.779 56.100 -0.085 0.000 0.932 52 R CB -0.276 29.969 30.300 -0.091 0.000 0.833 52 R HN 0.500 nan 8.270 nan 0.000 0.429 53 D N 1.359 121.719 120.400 -0.067 0.000 2.676 53 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 53 D C -0.864 175.404 176.300 -0.053 0.000 1.213 53 D CA 0.064 54.026 54.000 -0.064 0.000 0.835 53 D CB -0.143 40.609 40.800 -0.081 0.000 1.009 53 D HN 0.048 nan 8.370 nan 0.000 0.479 54 D N 0.720 121.096 120.400 -0.040 0.000 2.210 54 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 54 D C 0.040 176.329 176.300 -0.018 0.000 1.062 54 D CA -0.242 53.745 54.000 -0.021 0.000 0.891 54 D CB 1.245 42.037 40.800 -0.013 0.000 1.186 54 D HN 0.138 nan 8.370 nan 0.000 0.432 55 E N 0.420 120.616 120.200 -0.007 0.000 2.316 55 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 55 E C -0.538 176.060 176.600 -0.003 0.000 1.029 55 E CA -0.217 56.180 56.400 -0.005 0.000 0.871 55 E CB 1.546 31.248 29.700 0.002 0.000 1.022 55 E HN 0.024 nan 8.360 nan 0.000 0.418 56 V N 3.979 123.890 119.914 -0.006 0.000 3.126 56 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 56 V C -1.284 174.808 176.094 -0.003 0.000 1.138 56 V CA -0.869 61.427 62.300 -0.006 0.000 1.034 56 V CB 1.961 33.776 31.823 -0.013 0.000 1.075 56 V HN 0.604 nan 8.190 nan 0.000 0.442 57 L N 2.117 123.340 121.223 -0.001 0.000 2.518 57 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 57 L C -1.515 175.356 176.870 0.002 0.000 0.980 57 L CA -0.457 54.384 54.840 0.001 0.000 0.837 57 L CB 2.392 44.452 42.059 0.002 0.000 1.410 57 L HN 0.440 nan 8.230 nan 0.000 0.410 58 V N 3.994 123.911 119.914 0.004 0.000 2.439 58 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 58 V C 0.871 176.969 176.094 0.007 0.000 1.039 58 V CA -0.025 62.279 62.300 0.007 0.000 0.913 58 V CB 1.257 33.086 31.823 0.009 0.000 0.983 58 V HN 0.716 nan 8.190 nan 0.000 0.460 59 V N 3.552 123.471 119.914 0.008 0.000 2.561 59 V HA 0.259 4.379 4.120 -0.000 0.000 0.206 59 V C 0.805 176.904 176.094 0.008 0.000 1.143 59 V CA -0.079 62.226 62.300 0.007 0.000 1.198 59 V CB -0.543 31.284 31.823 0.007 0.000 0.784 59 V HN 0.728 nan 8.190 nan 0.000 0.494 60 R N 1.723 122.228 120.500 0.010 0.000 2.316 60 R HA 0.586 4.926 4.340 -0.000 0.000 0.314 60 R C 0.113 176.420 176.300 0.012 0.000 1.069 60 R CA 0.805 56.911 56.100 0.010 0.000 0.959 60 R CB 0.290 30.596 30.300 0.009 0.000 0.987 60 R HN 1.022 nan 8.270 nan 0.000 0.446 61 G N 0.001 108.807 108.800 0.010 0.000 2.350 61 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.304 61 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.304 61 G C -0.093 174.813 174.900 0.010 0.000 1.421 61 G CA -0.473 44.634 45.100 0.011 0.000 0.934 61 G HN 0.346 nan 8.290 nan 0.000 0.632 62 S N -1.037 114.669 115.700 0.010 0.000 2.481 62 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 62 S C 1.452 176.058 174.600 0.008 0.000 0.996 62 S CA 1.502 59.707 58.200 0.009 0.000 0.942 62 S CB -0.315 62.890 63.200 0.009 0.000 0.768 62 S HN 0.449 nan 8.310 nan 0.000 0.520 63 K N 1.899 122.305 120.400 0.010 0.000 3.277 63 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 63 K C -0.185 176.419 176.600 0.007 0.000 1.182 63 K CA -0.020 56.272 56.287 0.009 0.000 1.219 63 K CB 0.084 32.590 32.500 0.011 0.000 1.373 63 K HN 0.152 nan 8.250 nan 0.000 0.392 64 K N 0.896 121.300 120.400 0.007 0.000 2.336 64 K HA 0.021 4.341 4.320 -0.000 0.000 0.290 64 K C 0.649 177.251 176.600 0.005 0.000 1.067 64 K CA 0.341 56.632 56.287 0.006 0.000 0.962 64 K CB 0.202 32.706 32.500 0.005 0.000 1.008 64 K HN 0.546 nan 8.250 nan 0.000 0.467 65 G N 3.075 111.877 108.800 0.005 0.000 2.221 65 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.265 65 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.265 65 G C -0.199 174.703 174.900 0.003 0.000 1.041 65 G CA 0.056 45.158 45.100 0.004 0.000 0.807 65 G HN 0.636 nan 8.290 nan 0.000 0.502 66 Q N -0.027 119.775 119.800 0.003 0.000 2.260 66 Q HA 0.458 4.798 4.340 -0.000 0.000 0.238 66 Q C 0.704 176.705 176.000 0.002 0.000 0.948 66 Q CA -0.337 55.467 55.803 0.003 0.000 0.895 66 Q CB 0.896 29.636 28.738 0.003 0.000 1.218 66 Q HN 0.767 nan 8.270 nan 0.000 0.470 67 E N -0.157 120.044 120.200 0.001 0.000 2.343 67 E HA 0.625 4.974 4.350 -0.000 0.000 0.269 67 E C -0.278 176.321 176.600 -0.001 0.000 1.047 67 E CA -0.691 55.709 56.400 -0.000 0.000 0.874 67 E CB 0.985 30.684 29.700 -0.000 0.000 1.033 67 E HN 0.652 nan 8.360 nan 0.000 0.409 68 G N 0.874 109.672 108.800 -0.003 0.000 2.600 68 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 68 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 68 G C -1.332 173.562 174.900 -0.009 0.000 1.408 68 G CA -0.859 44.238 45.100 -0.006 0.000 0.782 68 G HN 0.404 nan 8.290 nan 0.000 0.482 69 K N -1.060 119.331 120.400 -0.015 0.000 2.263 69 K HA 0.634 4.954 4.320 -0.000 0.000 0.249 69 K C -0.961 175.622 176.600 -0.029 0.000 1.076 69 K CA -0.896 55.379 56.287 -0.021 0.000 0.884 69 K CB 2.426 34.911 32.500 -0.024 0.000 1.394 69 K HN 0.340 nan 8.250 nan 0.000 0.476 70 I N 0.243 120.789 120.570 -0.041 0.000 2.525 70 I HA 0.110 4.280 4.170 -0.000 0.000 0.301 70 I C 1.000 177.076 176.117 -0.067 0.000 0.992 70 I CA 0.023 61.289 61.300 -0.057 0.000 1.162 70 I CB 2.026 39.986 38.000 -0.068 0.000 1.332 70 I HN 0.636 nan 8.210 nan 0.000 0.458 71 S N 2.763 118.413 115.700 -0.083 0.000 2.431 71 S HA 0.142 4.612 4.470 -0.000 0.000 0.210 71 S C 0.573 175.091 174.600 -0.137 0.000 1.013 71 S CA 0.408 58.556 58.200 -0.086 0.000 0.920 71 S CB 0.212 63.375 63.200 -0.062 0.000 0.882 71 S HN 0.752 nan 8.310 nan 0.000 0.567 72 S N 0.607 116.171 115.700 -0.226 0.000 2.568 72 S HA 0.784 5.254 4.470 -0.000 0.000 0.302 72 S C -0.898 173.410 174.600 -0.486 0.000 1.082 72 S CA -0.689 57.265 58.200 -0.409 0.000 1.009 72 S CB 1.695 64.486 63.200 -0.681 0.000 1.069 72 S HN 0.332 nan 8.310 nan 0.000 0.500 73 V N 2.299 121.928 119.914 -0.474 0.000 2.680 73 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 73 V C -2.048 173.811 176.094 -0.392 0.000 1.052 73 V CA -0.575 61.515 62.300 -0.350 0.000 0.908 73 V CB 1.508 33.236 31.823 -0.159 0.000 1.001 73 V HN 0.919 nan 8.190 nan 0.000 0.431 74 Y N 4.744 125.017 120.300 -0.044 0.000 2.536 74 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 74 Y C 0.994 176.821 175.900 -0.120 0.000 1.000 74 Y CA -1.080 56.977 58.100 -0.072 0.000 1.051 74 Y CB 2.278 40.699 38.460 -0.065 0.000 1.259 74 Y HN 0.546 nan 8.280 nan 0.000 0.468 75 R N 0.628 121.141 120.500 0.022 0.000 2.055 75 R HA 0.141 4.481 4.340 -0.000 0.000 0.221 75 R C 1.408 177.476 176.300 -0.387 0.000 1.154 75 R CA 0.894 56.913 56.100 -0.133 0.000 0.975 75 R CB -0.138 30.105 30.300 -0.096 0.000 0.869 75 R HN 0.591 nan 8.270 nan 0.000 0.437 76 L N 0.696 121.701 121.223 -0.364 0.000 2.162 76 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 76 L C 2.157 178.676 176.870 -0.585 0.000 1.086 76 L CA 0.991 55.521 54.840 -0.517 0.000 0.778 76 L CB -0.237 41.631 42.059 -0.318 0.000 0.928 76 L HN 0.092 nan 8.230 nan 0.000 0.446 77 K N -0.363 119.858 120.400 -0.298 0.000 2.097 77 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 77 K C 0.721 177.372 176.600 0.085 0.000 1.049 77 K CA 1.465 57.701 56.287 -0.085 0.000 0.933 77 K CB 0.021 32.513 32.500 -0.013 0.000 0.717 77 K HN 0.004 nan 8.250 nan 0.000 0.442 78 F N -1.886 118.112 119.950 0.080 0.000 2.548 78 F HA -0.312 4.215 4.527 -0.000 0.000 0.640 78 F C 0.728 176.496 175.800 -0.053 0.000 0.495 78 F CA 0.665 58.676 58.000 0.019 0.000 0.893 78 F CB -1.808 37.225 39.000 0.055 0.000 1.722 78 F HN 0.044 nan 8.300 nan 0.000 0.261 79 A N 1.239 124.193 122.820 0.223 0.000 2.445 79 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 79 A C 0.182 177.846 177.584 0.133 0.000 1.075 79 A CA 0.343 52.465 52.037 0.142 0.000 0.777 79 A CB 0.366 19.502 19.000 0.227 0.000 1.013 79 A HN 1.051 nan 8.150 nan 0.000 0.493 80 V N 0.378 120.311 119.914 0.032 0.000 2.769 80 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 80 V C -0.358 175.723 176.094 -0.022 0.000 1.061 80 V CA -0.947 61.321 62.300 -0.054 0.000 0.931 80 V CB 1.401 33.169 31.823 -0.091 0.000 1.010 80 V HN 0.911 nan 8.190 nan 0.000 0.433 81 Q N 1.611 121.366 119.800 -0.075 0.000 2.288 81 Q HA 0.628 4.968 4.340 -0.000 0.000 0.254 81 Q C -1.028 174.948 176.000 -0.039 0.000 0.932 81 Q CA -0.523 55.265 55.803 -0.024 0.000 0.902 81 Q CB 2.097 30.822 28.738 -0.021 0.000 1.203 81 Q HN 0.742 nan 8.270 nan 0.000 0.415 82 V N 2.530 122.436 119.914 -0.013 0.000 2.384 82 V HA 0.113 4.233 4.120 -0.000 0.000 0.287 82 V C -0.397 175.690 176.094 -0.010 0.000 1.020 82 V CA -0.795 61.496 62.300 -0.015 0.000 0.850 82 V CB 1.710 33.531 31.823 -0.004 0.000 0.987 82 V HN 0.747 nan 8.190 nan 0.000 0.436 83 D N 4.040 124.430 120.400 -0.016 0.000 2.345 83 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 83 D C 0.764 177.059 176.300 -0.007 0.000 1.108 83 D CA 0.167 54.160 54.000 -0.012 0.000 0.894 83 D CB 0.616 41.405 40.800 -0.018 0.000 1.203 83 D HN 0.635 nan 8.370 nan 0.000 0.430 84 K N 0.518 120.916 120.400 -0.003 0.000 3.578 84 K HA -0.133 4.187 4.320 -0.000 0.000 0.268 84 K C -0.222 176.380 176.600 0.002 0.000 0.986 84 K CA 0.895 57.181 56.287 -0.001 0.000 1.133 84 K CB -1.555 30.944 32.500 -0.002 0.000 1.317 84 K HN 0.278 nan 8.250 nan 0.000 0.517 85 V N 3.159 123.075 119.914 0.003 0.000 2.276 85 V HA 0.184 4.303 4.120 -0.000 0.000 0.249 85 V C 0.042 176.141 176.094 0.009 0.000 1.160 85 V CA 0.362 62.666 62.300 0.007 0.000 1.042 85 V CB 0.882 32.711 31.823 0.010 0.000 1.224 85 V HN 0.148 nan 8.190 nan 0.000 0.496 86 T N 5.414 119.973 114.554 0.008 0.000 2.881 86 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 86 T C -0.190 174.515 174.700 0.010 0.000 0.990 86 T CA -0.724 61.381 62.100 0.009 0.000 0.976 86 T CB 1.672 70.544 68.868 0.006 0.000 0.970 86 T HN 0.524 nan 8.240 nan 0.000 0.438 87 K N 1.562 121.969 120.400 0.012 0.000 2.354 87 K HA 0.609 4.929 4.320 -0.000 0.000 0.238 87 K C 0.336 176.942 176.600 0.011 0.000 1.068 87 K CA -1.094 55.200 56.287 0.011 0.000 0.925 87 K CB 1.317 33.825 32.500 0.013 0.000 1.286 87 K HN 0.388 nan 8.250 nan 0.000 0.500 88 E N 1.121 121.327 120.200 0.010 0.000 3.400 88 E HA 0.355 4.705 4.350 -0.000 0.000 0.416 88 E C -0.302 176.304 176.600 0.011 0.000 0.439 88 E CA -0.275 56.131 56.400 0.009 0.000 2.569 88 E CB 0.488 30.192 29.700 0.008 0.000 2.190 88 E HN 0.240 nan 8.360 nan 0.000 0.497 89 K N -0.374 120.031 120.400 0.009 0.000 2.533 89 K HA 0.207 4.527 4.320 -0.000 0.000 0.284 89 K C 0.546 177.150 176.600 0.008 0.000 1.025 89 K CA -0.529 55.764 56.287 0.010 0.000 0.900 89 K CB 1.163 33.669 32.500 0.009 0.000 1.519 89 K HN 0.178 nan 8.250 nan 0.000 0.432 90 V N 1.920 121.839 119.914 0.007 0.000 2.427 90 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 90 V C 1.622 177.719 176.094 0.006 0.000 1.051 90 V CA 2.559 64.862 62.300 0.006 0.000 1.048 90 V CB -0.379 31.448 31.823 0.006 0.000 0.666 90 V HN 0.752 nan 8.190 nan 0.000 0.456 91 N N 0.429 119.133 118.700 0.006 0.000 2.457 91 N HA 0.068 4.808 4.740 -0.000 0.000 0.180 91 N C 1.087 176.601 175.510 0.005 0.000 1.050 91 N CA 0.960 54.013 53.050 0.005 0.000 0.906 91 N CB 0.061 38.551 38.487 0.005 0.000 0.968 91 N HN 0.783 nan 8.380 nan 0.000 0.445 92 G N 0.421 109.225 108.800 0.006 0.000 2.799 92 G HA2 0.158 4.118 3.960 -0.000 0.000 0.271 92 G HA3 0.158 4.118 3.960 -0.000 0.000 0.271 92 G C -0.522 174.382 174.900 0.006 0.000 1.067 92 G CA -0.168 44.936 45.100 0.006 0.000 1.251 92 G HN 0.729 nan 8.290 nan 0.000 0.560 93 A N 1.032 123.856 122.820 0.007 0.000 2.408 93 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 93 A C 0.259 177.848 177.584 0.008 0.000 1.040 93 A CA 0.069 52.111 52.037 0.007 0.000 0.707 93 A CB 1.480 20.485 19.000 0.008 0.000 1.235 93 A HN 1.454 nan 8.150 nan 0.000 0.418 94 S N 1.798 117.502 115.700 0.007 0.000 2.494 94 S HA 0.402 4.872 4.470 -0.000 0.000 0.312 94 S C 0.360 174.965 174.600 0.009 0.000 1.121 94 S CA -0.303 57.901 58.200 0.007 0.000 1.068 94 S CB -0.291 62.912 63.200 0.005 0.000 1.141 94 S HN 1.289 nan 8.310 nan 0.000 0.527 95 V N 1.711 121.632 119.914 0.012 0.000 2.612 95 V HA 0.680 4.800 4.120 -0.000 0.000 0.301 95 V C -2.842 173.261 176.094 0.015 0.000 1.046 95 V CA -3.033 59.276 62.300 0.015 0.000 0.946 95 V CB 0.808 32.643 31.823 0.021 0.000 1.003 95 V HN 0.327 nan 8.190 nan 0.000 0.459 96 P HA 0.507 nan 4.420 nan 0.000 0.272 96 P C -0.683 176.632 177.300 0.024 0.000 1.223 96 P CA -0.001 63.106 63.100 0.012 0.000 0.784 96 P CB 0.718 32.419 31.700 0.001 0.000 0.923 97 I N 1.671 122.255 120.570 0.025 0.000 2.828 97 I HA 0.281 4.451 4.170 -0.000 0.000 0.302 97 I C -0.141 176.002 176.117 0.043 0.000 1.101 97 I CA -1.032 60.289 61.300 0.036 0.000 1.031 97 I CB 1.945 39.963 38.000 0.030 0.000 1.231 97 I HN 0.219 nan 8.210 nan 0.000 0.427 98 N N 5.396 124.132 118.700 0.061 0.000 2.467 98 N HA 0.587 5.327 4.740 -0.000 0.000 0.262 98 N C -1.131 174.419 175.510 0.068 0.000 1.234 98 N CA 0.004 53.100 53.050 0.077 0.000 0.952 98 N CB 1.403 39.953 38.487 0.105 0.000 1.158 98 N HN 0.355 nan 8.380 nan 0.000 0.463 99 L N 0.305 121.572 121.223 0.073 0.000 2.582 99 L HA 0.189 4.529 4.340 -0.000 0.000 0.257 99 L C -0.769 176.160 176.870 0.099 0.000 0.974 99 L CA -0.742 54.145 54.840 0.079 0.000 0.851 99 L CB 2.265 44.352 42.059 0.048 0.000 1.424 99 L HN 0.553 nan 8.230 nan 0.000 0.412 100 H N 3.446 122.542 119.070 0.045 0.000 2.582 100 H HA 0.266 4.822 4.556 -0.000 0.000 0.345 100 H C -1.830 173.514 175.328 0.026 0.000 1.104 100 H CA -1.207 54.869 56.048 0.048 0.000 1.390 100 H CB 1.529 31.313 29.762 0.036 0.000 1.461 100 H HN 0.189 nan 8.280 nan 0.000 0.551 101 P HA -0.011 nan 4.420 nan 0.000 0.245 101 P C 0.629 177.892 177.300 -0.061 0.000 1.212 101 P CA 0.498 63.509 63.100 -0.149 0.000 0.774 101 P CB 0.483 32.074 31.700 -0.182 0.000 0.999 102 S N 0.784 116.500 115.700 0.027 0.000 2.428 102 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 102 S C 1.557 176.183 174.600 0.044 0.000 1.014 102 S CA 0.996 59.231 58.200 0.058 0.000 0.957 102 S CB -0.436 62.836 63.200 0.120 0.000 0.784 102 S HN 0.348 nan 8.310 nan 0.000 0.499 103 K N 0.578 121.013 120.400 0.059 0.000 2.525 103 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 103 K C 0.129 176.741 176.600 0.021 0.000 1.029 103 K CA 0.340 56.652 56.287 0.041 0.000 1.029 103 K CB -0.075 32.457 32.500 0.054 0.000 0.814 103 K HN 0.306 nan 8.250 nan 0.000 0.503 104 L N -0.506 120.723 121.223 0.010 0.000 2.271 104 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 104 L C -0.809 176.060 176.870 -0.002 0.000 1.013 104 L CA -1.285 53.555 54.840 0.000 0.000 0.820 104 L CB 1.959 44.012 42.059 -0.011 0.000 1.352 104 L HN -0.291 nan 8.230 nan 0.000 0.443 105 V N 1.644 121.557 119.914 -0.002 0.000 2.891 105 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 105 V C -0.953 175.142 176.094 0.001 0.000 1.171 105 V CA -0.479 61.821 62.300 0.000 0.000 0.943 105 V CB 2.228 34.054 31.823 0.004 0.000 1.037 105 V HN 0.580 nan 8.190 nan 0.000 0.427 106 I N 3.378 123.950 120.570 0.004 0.000 2.499 106 I HA 0.653 4.822 4.170 -0.000 0.000 0.296 106 I C 0.960 177.087 176.117 0.018 0.000 0.992 106 I CA 0.214 61.519 61.300 0.008 0.000 1.297 106 I CB 1.861 39.866 38.000 0.008 0.000 1.410 106 I HN 0.744 nan 8.210 nan 0.000 0.507 107 T N 0.420 114.985 114.554 0.018 0.000 2.990 107 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 107 T C 0.624 175.345 174.700 0.035 0.000 1.039 107 T CA -0.057 62.057 62.100 0.023 0.000 1.036 107 T CB 0.052 68.928 68.868 0.014 0.000 0.994 107 T HN 0.693 nan 8.240 nan 0.000 0.489 108 K N 1.136 121.559 120.400 0.038 0.000 2.156 108 K HA 0.637 4.957 4.320 -0.000 0.000 0.271 108 K C -1.404 175.241 176.600 0.075 0.000 0.995 108 K CA -0.840 55.481 56.287 0.058 0.000 0.890 108 K CB 0.798 33.326 32.500 0.047 0.000 1.073 108 K HN 0.243 nan 8.250 nan 0.000 0.454 109 L N 3.233 124.523 121.223 0.111 0.000 2.408 109 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 109 L C -0.562 176.402 176.870 0.157 0.000 0.986 109 L CA -1.117 53.796 54.840 0.122 0.000 0.820 109 L CB 1.784 43.931 42.059 0.147 0.000 1.303 109 L HN 0.742 nan 8.230 nan 0.000 0.411 110 H N 0.687 119.775 119.070 0.029 0.000 2.500 110 H HA 0.405 4.961 4.556 -0.000 0.000 0.351 110 H C -0.054 175.290 175.328 0.026 0.000 1.281 110 H CA -0.130 55.934 56.048 0.025 0.000 1.368 110 H CB 1.784 31.551 29.762 0.008 0.000 1.616 110 H HN 0.463 nan 8.280 nan 0.000 0.591 111 L N 0.245 121.145 121.223 -0.539 0.000 2.453 111 L HA 0.256 4.596 4.340 -0.000 0.000 0.190 111 L C 0.369 177.122 176.870 -0.196 0.000 1.093 111 L CA 1.477 56.139 54.840 -0.296 0.000 0.834 111 L CB -0.428 41.456 42.059 -0.292 0.000 1.090 111 L HN 0.976 nan 8.230 nan 0.000 0.489 112 D N -1.428 118.827 120.400 -0.242 0.000 3.455 112 D HA -0.294 4.346 4.640 -0.000 0.000 0.216 112 D C 0.988 177.286 176.300 -0.002 0.000 1.510 112 D CA 2.041 56.053 54.000 0.020 0.000 1.128 112 D CB -0.615 40.272 40.800 0.145 0.000 0.680 112 D HN 0.368 nan 8.370 nan 0.000 0.828 113 K N -0.399 120.013 120.400 0.020 0.000 1.986 113 K HA 0.104 4.423 4.320 -0.000 0.000 0.215 113 K C 0.364 176.960 176.600 -0.007 0.000 1.033 113 K CA 1.356 57.647 56.287 0.007 0.000 0.962 113 K CB 0.022 32.529 32.500 0.011 0.000 0.755 113 K HN 0.342 nan 8.250 nan 0.000 0.444 114 D N -0.309 120.087 120.400 -0.007 0.000 2.908 114 D HA 0.115 4.755 4.640 -0.000 0.000 0.361 114 D C 0.453 176.740 176.300 -0.021 0.000 1.416 114 D CA -0.044 53.947 54.000 -0.015 0.000 0.796 114 D CB 0.895 41.688 40.800 -0.011 0.000 1.185 114 D HN 0.194 nan 8.370 nan 0.000 0.451 115 R N 1.104 121.590 120.500 -0.024 0.000 2.193 115 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 115 R C 2.032 178.290 176.300 -0.070 0.000 1.055 115 R CA 0.647 56.723 56.100 -0.041 0.000 0.995 115 R CB 0.290 30.574 30.300 -0.027 0.000 0.893 115 R HN -0.053 nan 8.270 nan 0.000 0.459 116 K N -0.048 120.317 120.400 -0.057 0.000 2.113 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 116 K C 1.369 177.941 176.600 -0.046 0.000 1.047 116 K CA 1.782 58.038 56.287 -0.052 0.000 0.928 116 K CB -0.097 32.381 32.500 -0.037 0.000 0.716 116 K HN 0.273 nan 8.250 nan 0.000 0.446 117 A N 0.272 123.069 122.820 -0.038 0.000 2.267 117 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 117 A C 1.646 179.207 177.584 -0.038 0.000 1.192 117 A CA -0.051 51.967 52.037 -0.031 0.000 0.851 117 A CB -0.039 18.949 19.000 -0.020 0.000 0.881 117 A HN 0.324 nan 8.150 nan 0.000 0.494 118 L N -0.276 120.916 121.223 -0.051 0.000 2.049 118 L HA 0.137 4.477 4.340 -0.000 0.000 0.203 118 L C 1.975 178.800 176.870 -0.074 0.000 1.074 118 L CA 1.805 56.613 54.840 -0.054 0.000 0.749 118 L CB -0.401 41.625 42.059 -0.055 0.000 0.907 118 L HN 0.384 nan 8.230 nan 0.000 0.439 119 I N -0.961 119.538 120.570 -0.119 0.000 2.830 119 I HA -0.114 4.056 4.170 -0.000 0.000 0.263 119 I C 0.632 176.680 176.117 -0.116 0.000 1.230 119 I CA 0.578 61.775 61.300 -0.172 0.000 1.480 119 I CB 0.084 37.875 38.000 -0.349 0.000 1.095 119 I HN 0.395 nan 8.210 nan 0.000 0.455 120 Q N 0.787 120.544 119.800 -0.071 0.000 3.244 120 Q HA 0.158 4.498 4.340 -0.000 0.000 0.249 120 Q C -0.110 175.875 176.000 -0.024 0.000 0.951 120 Q CA -0.213 55.571 55.803 -0.032 0.000 0.740 120 Q CB 1.176 29.909 28.738 -0.010 0.000 1.334 120 Q HN 0.317 nan 8.270 nan 0.000 0.448 121 R N 1.778 122.264 120.500 -0.024 0.000 1.806 121 R HA 0.208 4.548 4.340 -0.000 0.000 0.156 121 R C 1.708 178.002 176.300 -0.010 0.000 1.954 121 R CA 1.838 57.927 56.100 -0.018 0.000 1.548 121 R CB 0.224 30.512 30.300 -0.020 0.000 1.149 121 R HN 0.323 nan 8.270 nan 0.000 0.478 122 K N -2.109 118.286 120.400 -0.009 0.000 2.403 122 K HA 0.329 4.649 4.320 -0.000 0.000 0.199 122 K C 1.824 178.423 176.600 -0.003 0.000 1.199 122 K CA 0.502 56.786 56.287 -0.005 0.000 0.924 122 K CB 0.361 32.859 32.500 -0.004 0.000 1.137 122 K HN 0.289 nan 8.250 nan 0.000 0.510 123 G N 1.839 110.637 108.800 -0.004 0.000 2.404 123 G HA2 0.091 4.051 3.960 -0.000 0.000 0.213 123 G HA3 0.091 4.051 3.960 -0.000 0.000 0.213 123 G C 0.791 175.691 174.900 0.001 0.000 1.189 123 G CA 0.554 45.654 45.100 -0.001 0.000 0.796 123 G HN 0.400 nan 8.290 nan 0.000 0.532 124 G N 0.000 108.799 108.800 -0.002 0.000 5.446 124 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 124 G CA 0.000 45.102 45.100 0.004 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925