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 2qox_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 K N 3.036 123.441 120.400 0.009 0.000 2.211 3 K HA -0.193 4.127 4.320 0.000 0.000 0.204 3 K C 1.332 177.933 176.600 0.002 0.000 1.047 3 K CA 1.345 57.640 56.287 0.013 0.000 0.935 3 K CB -0.058 32.461 32.500 0.031 0.000 0.728 3 K HN 0.295 nan 8.250 nan 0.000 0.452 4 K N 1.431 121.833 120.400 0.003 0.000 1.975 4 K HA 0.039 4.359 4.320 0.000 0.000 0.210 4 K C 2.128 178.708 176.600 -0.033 0.000 1.041 4 K CA 2.033 58.316 56.287 -0.006 0.000 0.942 4 K CB -0.508 31.996 32.500 0.006 0.000 0.729 4 K HN 0.178 nan 8.250 nan 0.000 0.439 5 S N 1.082 116.766 115.700 -0.027 0.000 2.420 5 S HA -0.208 4.262 4.470 0.000 0.000 0.237 5 S C 1.825 176.396 174.600 -0.049 0.000 1.023 5 S CA 0.987 59.166 58.200 -0.036 0.000 0.991 5 S CB -0.703 62.483 63.200 -0.024 0.000 0.792 5 S HN 0.498 nan 8.310 nan 0.000 0.488 6 A N 2.864 125.656 122.820 -0.047 0.000 1.873 6 A HA -0.212 4.108 4.320 0.000 0.000 0.211 6 A C 2.053 179.582 177.584 -0.090 0.000 1.218 6 A CA 1.892 53.897 52.037 -0.053 0.000 0.659 6 A CB -1.085 17.893 19.000 -0.037 0.000 0.853 6 A HN 0.443 nan 8.150 nan 0.000 0.466 7 R N -0.018 120.397 120.500 -0.141 0.000 2.165 7 R HA -0.238 4.102 4.340 0.000 0.000 0.254 7 R C 1.927 178.101 176.300 -0.209 0.000 1.153 7 R CA 2.193 58.147 56.100 -0.243 0.000 0.971 7 R CB -0.831 29.174 30.300 -0.492 0.000 0.878 7 R HN 0.639 nan 8.270 nan 0.000 0.449 8 I N 0.913 121.384 120.570 -0.165 0.000 2.053 8 I HA -0.391 3.779 4.170 0.000 0.000 0.227 8 I C 2.546 178.606 176.117 -0.095 0.000 1.017 8 I CA 2.099 63.326 61.300 -0.122 0.000 1.315 8 I CB -0.708 37.242 38.000 -0.083 0.000 1.036 8 I HN 0.277 nan 8.210 nan 0.000 0.386 9 R N 1.637 122.094 120.500 -0.071 0.000 2.174 9 R HA -0.221 4.119 4.340 0.000 0.000 0.253 9 R C 2.018 178.284 176.300 -0.057 0.000 1.165 9 R CA 1.607 57.674 56.100 -0.055 0.000 0.984 9 R CB -0.988 29.287 30.300 -0.042 0.000 0.873 9 R HN 0.377 nan 8.270 nan 0.000 0.456 10 R N 0.578 121.036 120.500 -0.069 0.000 2.096 10 R HA -0.039 4.301 4.340 0.000 0.000 0.229 10 R C 2.570 178.831 176.300 -0.066 0.000 1.134 10 R CA 1.749 57.811 56.100 -0.063 0.000 0.917 10 R CB -0.851 29.405 30.300 -0.072 0.000 0.832 10 R HN 0.405 nan 8.270 nan 0.000 0.430 11 A N 0.673 123.440 122.820 -0.089 0.000 2.076 11 A HA -0.171 4.149 4.320 0.000 0.000 0.220 11 A C 2.102 179.643 177.584 -0.072 0.000 1.160 11 A CA 1.976 53.961 52.037 -0.088 0.000 0.653 11 A CB -0.952 17.977 19.000 -0.118 0.000 0.801 11 A HN 0.406 nan 8.150 nan 0.000 0.455 12 T N -0.462 114.053 114.554 -0.066 0.000 2.792 12 T HA -0.256 4.094 4.350 0.000 0.000 0.268 12 T C 1.974 176.647 174.700 -0.045 0.000 1.059 12 T CA 1.939 64.007 62.100 -0.053 0.000 1.136 12 T CB -0.274 68.567 68.868 -0.046 0.000 0.846 12 T HN 0.627 nan 8.240 nan 0.000 0.489 13 R N 1.631 122.104 120.500 -0.044 0.000 2.075 13 R HA 0.054 4.394 4.340 0.000 0.000 0.230 13 R C 2.460 178.737 176.300 -0.039 0.000 1.140 13 R CA 1.970 58.049 56.100 -0.036 0.000 0.928 13 R CB -1.047 29.233 30.300 -0.033 0.000 0.834 13 R HN 0.317 nan 8.270 nan 0.000 0.429 14 A N 0.527 123.319 122.820 -0.047 0.000 1.968 14 A HA -0.026 4.294 4.320 0.000 0.000 0.217 14 A C 1.807 179.358 177.584 -0.055 0.000 1.169 14 A CA 0.958 52.964 52.037 -0.051 0.000 0.638 14 A CB -0.363 18.599 19.000 -0.063 0.000 0.812 14 A HN 0.228 nan 8.150 nan 0.000 0.446 15 R N -0.898 119.567 120.500 -0.059 0.000 2.377 15 R HA -0.028 4.312 4.340 0.000 0.000 0.207 15 R C 1.577 177.851 176.300 -0.043 0.000 1.075 15 R CA 0.990 57.056 56.100 -0.057 0.000 1.035 15 R CB -0.370 29.895 30.300 -0.059 0.000 0.857 15 R HN 0.443 nan 8.270 nan 0.000 0.475 16 R N -0.238 120.239 120.500 -0.038 0.000 2.276 16 R HA 0.158 4.498 4.340 0.000 0.000 0.195 16 R C 1.803 178.087 176.300 -0.026 0.000 0.908 16 R CA 0.323 56.405 56.100 -0.030 0.000 1.083 16 R CB 0.046 30.330 30.300 -0.027 0.000 1.182 16 R HN -0.216 nan 8.270 nan 0.000 0.608 17 K N 0.504 120.887 120.400 -0.029 0.000 2.026 17 K HA -0.035 4.285 4.320 0.000 0.000 0.208 17 K C 1.730 178.316 176.600 -0.024 0.000 1.048 17 K CA 1.217 57.489 56.287 -0.024 0.000 0.929 17 K CB -0.239 32.246 32.500 -0.026 0.000 0.713 17 K HN 0.063 nan 8.250 nan 0.000 0.439 18 L N 1.432 122.635 121.223 -0.032 0.000 1.994 18 L HA -0.177 4.163 4.340 0.000 0.000 0.208 18 L C 2.740 179.596 176.870 -0.024 0.000 1.071 18 L CA 1.676 56.497 54.840 -0.032 0.000 0.745 18 L CB -0.976 41.054 42.059 -0.049 0.000 0.892 18 L HN 0.301 nan 8.230 nan 0.000 0.431 19 Q N -0.448 119.336 119.800 -0.026 0.000 2.014 19 Q HA -0.280 4.060 4.340 0.000 0.000 0.207 19 Q C 2.266 178.258 176.000 -0.014 0.000 0.993 19 Q CA 2.127 57.918 55.803 -0.020 0.000 0.850 19 Q CB -0.309 28.416 28.738 -0.022 0.000 0.916 19 Q HN 0.497 nan 8.270 nan 0.000 0.417 20 E N 0.681 120.872 120.200 -0.015 0.000 2.086 20 E HA -0.245 4.105 4.350 0.000 0.000 0.200 20 E C 1.951 178.547 176.600 -0.008 0.000 1.012 20 E CA 1.438 57.831 56.400 -0.011 0.000 0.812 20 E CB -0.488 29.205 29.700 -0.012 0.000 0.743 20 E HN 0.549 nan 8.360 nan 0.000 0.453 21 L N 0.307 121.525 121.223 -0.008 0.000 2.549 21 L HA -0.058 4.282 4.340 0.000 0.000 0.230 21 L C 1.319 178.188 176.870 -0.001 0.000 1.162 21 L CA 0.748 55.586 54.840 -0.004 0.000 0.834 21 L CB -0.529 41.528 42.059 -0.004 0.000 0.947 21 L HN 0.478 nan 8.230 nan 0.000 0.452 22 G N 0.337 109.135 108.800 -0.003 0.000 2.379 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.297 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.297 22 G C 0.276 175.178 174.900 0.004 0.000 1.004 22 G CA 0.390 45.489 45.100 -0.001 0.000 0.921 22 G HN 0.588 nan 8.290 nan 0.000 0.511 23 A N -0.213 122.609 122.820 0.003 0.000 2.282 23 A HA 0.874 5.194 4.320 0.000 0.000 0.319 23 A C 0.861 178.452 177.584 0.011 0.000 1.121 23 A CA 0.447 52.491 52.037 0.011 0.000 0.836 23 A CB 0.622 19.629 19.000 0.012 0.000 1.146 23 A HN 1.522 nan 8.150 nan 0.000 0.494 24 T N 0.495 115.063 114.554 0.024 0.000 2.799 24 T HA 0.428 4.778 4.350 0.000 0.000 0.296 24 T C 0.201 174.916 174.700 0.025 0.000 0.947 24 T CA -0.446 61.672 62.100 0.030 0.000 1.141 24 T CB -0.179 68.719 68.868 0.049 0.000 0.891 24 T HN 0.789 nan 8.240 nan 0.000 0.533 25 R N 2.415 122.920 120.500 0.007 0.000 2.720 25 R HA 0.696 5.036 4.340 0.000 0.000 0.272 25 R C -0.956 175.345 176.300 0.002 0.000 0.991 25 R CA -1.274 54.814 56.100 -0.019 0.000 1.010 25 R CB 0.958 31.228 30.300 -0.050 0.000 1.141 25 R HN 0.552 nan 8.270 nan 0.000 0.494 26 L N 2.645 123.857 121.223 -0.018 0.000 2.502 26 L HA 0.269 4.609 4.340 0.000 0.000 0.247 26 L C -1.013 175.847 176.870 -0.017 0.000 1.180 26 L CA -0.699 54.170 54.840 0.048 0.000 0.956 26 L CB 1.243 43.404 42.059 0.169 0.000 1.282 26 L HN 0.528 nan 8.230 nan 0.000 0.470 27 V N 2.241 122.137 119.914 -0.031 0.000 3.083 27 V HA 0.010 4.130 4.120 0.000 0.000 0.303 27 V C 0.440 176.552 176.094 0.029 0.000 1.151 27 V CA 0.518 62.789 62.300 -0.049 0.000 1.275 27 V CB 1.251 33.072 31.823 -0.004 0.000 0.950 27 V HN 0.476 nan 8.190 nan 0.000 0.506 28 V N 4.228 124.163 119.914 0.035 0.000 2.763 28 V HA 0.287 4.407 4.120 0.000 0.000 0.257 28 V C -0.243 175.999 176.094 0.247 0.000 0.906 28 V CA -0.583 61.817 62.300 0.166 0.000 0.894 28 V CB 0.656 32.613 31.823 0.223 0.000 1.052 28 V HN 1.041 nan 8.190 nan 0.000 0.491 29 H N 6.030 125.213 119.070 0.187 0.000 2.582 29 H HA 0.553 5.109 4.556 0.000 0.000 0.345 29 H C -0.567 174.905 175.328 0.239 0.000 1.104 29 H CA -0.028 56.179 56.048 0.265 0.000 1.390 29 H CB 1.403 31.209 29.762 0.072 0.000 1.461 29 H HN 0.716 nan 8.280 nan 0.000 0.551 30 R N 2.766 123.110 120.500 -0.260 0.000 2.837 30 R HA 0.401 4.741 4.340 0.000 0.000 0.271 30 R C -1.270 174.894 176.300 -0.228 0.000 0.993 30 R CA -0.459 55.458 56.100 -0.304 0.000 0.931 30 R CB 1.936 31.764 30.300 -0.788 0.000 1.206 30 R HN 0.832 nan 8.270 nan 0.000 0.474 31 T N 0.561 115.142 114.554 0.045 0.000 2.821 31 T HA 0.400 4.750 4.350 0.000 0.000 0.306 31 T C -2.258 172.496 174.700 0.091 0.000 1.313 31 T CA -1.347 60.842 62.100 0.147 0.000 1.012 31 T CB 1.737 70.811 68.868 0.343 0.000 1.298 31 T HN 0.346 nan 8.240 nan 0.000 0.502 32 P HA -0.058 nan 4.420 nan 0.000 0.216 32 P C 0.943 178.285 177.300 0.071 0.000 1.167 32 P CA 1.356 64.504 63.100 0.079 0.000 0.914 32 P CB 0.123 31.877 31.700 0.090 0.000 0.793 33 R N -2.539 117.991 120.500 0.049 0.000 2.468 33 R HA 0.190 4.530 4.340 0.000 0.000 0.280 33 R C 0.029 176.084 176.300 -0.407 0.000 0.963 33 R CA 0.158 56.176 56.100 -0.137 0.000 1.083 33 R CB 0.002 30.248 30.300 -0.091 0.000 1.200 33 R HN 0.333 nan 8.270 nan 0.000 0.541 34 H N -1.238 117.809 119.070 -0.038 0.000 3.046 34 H HA 0.330 4.886 4.556 0.000 0.000 0.361 34 H C -1.157 174.183 175.328 0.019 0.000 1.235 34 H CA -0.680 55.330 56.048 -0.064 0.000 1.146 34 H CB 1.759 31.537 29.762 0.026 0.000 1.859 34 H HN -0.151 nan 8.280 nan 0.000 0.548 35 I N 2.313 122.894 120.570 0.019 0.000 2.647 35 I HA 0.312 4.482 4.170 0.000 0.000 0.295 35 I C -0.762 175.298 176.117 -0.095 0.000 1.078 35 I CA -0.392 60.948 61.300 0.067 0.000 1.048 35 I CB 1.825 39.818 38.000 -0.010 0.000 1.239 35 I HN 0.570 nan 8.210 nan 0.000 0.421 36 Y N 2.955 123.323 120.300 0.113 0.000 2.857 36 Y HA 0.856 5.406 4.550 0.000 0.000 0.318 36 Y C 0.078 176.043 175.900 0.108 0.000 1.313 36 Y CA -1.000 57.161 58.100 0.102 0.000 1.117 36 Y CB 1.896 40.420 38.460 0.108 0.000 1.344 36 Y HN 0.593 nan 8.280 nan 0.000 0.525 37 A N 1.236 124.225 122.820 0.282 0.000 2.594 37 A HA 0.580 4.900 4.320 0.000 0.000 0.301 37 A C -2.078 175.601 177.584 0.158 0.000 1.022 37 A CA -0.809 51.350 52.037 0.203 0.000 0.738 37 A CB 1.278 20.382 19.000 0.174 0.000 1.263 37 A HN 0.689 nan 8.150 nan 0.000 0.409 38 Q N 0.912 120.792 119.800 0.132 0.000 2.507 38 Q HA 0.461 4.801 4.340 0.000 0.000 0.248 38 Q C -1.743 174.304 176.000 0.078 0.000 0.941 38 Q CA -0.903 54.957 55.803 0.096 0.000 1.003 38 Q CB 1.246 30.031 28.738 0.080 0.000 1.517 38 Q HN 0.778 nan 8.270 nan 0.000 0.443 39 V N 4.415 124.374 119.914 0.075 0.000 2.276 39 V HA 0.206 4.326 4.120 0.000 0.000 0.249 39 V C 0.462 176.581 176.094 0.042 0.000 1.160 39 V CA -0.057 62.282 62.300 0.066 0.000 1.042 39 V CB -0.458 31.412 31.823 0.078 0.000 1.224 39 V HN 0.653 nan 8.190 nan 0.000 0.496 40 I N 3.846 124.432 120.570 0.027 0.000 2.556 40 I HA 0.248 4.418 4.170 0.000 0.000 0.284 40 I C 1.257 177.380 176.117 0.012 0.000 1.114 40 I CA 0.074 61.382 61.300 0.014 0.000 1.418 40 I CB 0.824 38.824 38.000 0.000 0.000 1.394 40 I HN 0.599 nan 8.210 nan 0.000 0.552 41 A N 8.522 131.349 122.820 0.011 0.000 2.555 41 A HA 0.093 4.413 4.320 0.000 0.000 0.233 41 A C -1.487 176.100 177.584 0.005 0.000 1.060 41 A CA -0.726 51.318 52.037 0.011 0.000 0.759 41 A CB -0.437 18.568 19.000 0.009 0.000 0.995 41 A HN 0.612 nan 8.150 nan 0.000 0.506 42 P HA -0.131 nan 4.420 nan 0.000 0.224 42 P C 0.134 177.432 177.300 -0.003 0.000 1.142 42 P CA 1.597 64.698 63.100 0.001 0.000 0.778 42 P CB -0.086 31.617 31.700 0.006 0.000 0.764 43 N N -1.798 116.901 118.700 -0.002 0.000 2.268 43 N HA 0.208 4.948 4.740 0.000 0.000 0.204 43 N C 1.390 176.896 175.510 -0.008 0.000 1.124 43 N CA 0.670 53.717 53.050 -0.004 0.000 0.838 43 N CB -0.534 37.952 38.487 -0.002 0.000 0.994 43 N HN 0.033 nan 8.380 nan 0.000 0.489 44 G N -0.643 108.151 108.800 -0.009 0.000 2.322 44 G HA2 -0.394 3.566 3.960 0.000 0.000 0.264 44 G HA3 -0.394 3.566 3.960 0.000 0.000 0.264 44 G C 1.044 175.937 174.900 -0.011 0.000 0.992 44 G CA 1.194 46.286 45.100 -0.013 0.000 0.624 44 G HN 0.409 nan 8.290 nan 0.000 0.543 45 S N 0.903 116.598 115.700 -0.008 0.000 2.184 45 S HA 0.337 4.807 4.470 0.000 0.000 0.159 45 S C 0.861 175.458 174.600 -0.004 0.000 1.364 45 S CA 0.356 58.551 58.200 -0.007 0.000 2.236 45 S CB -0.168 63.028 63.200 -0.005 0.000 0.365 45 S HN 0.876 nan 8.310 nan 0.000 0.359 46 E N 2.646 122.846 120.200 -0.001 0.000 2.653 46 E HA -0.024 4.326 4.350 0.000 0.000 0.264 46 E C 0.103 176.707 176.600 0.006 0.000 0.949 46 E CA 0.056 56.457 56.400 0.002 0.000 0.953 46 E CB -0.023 29.679 29.700 0.004 0.000 0.925 46 E HN 0.137 nan 8.360 nan 0.000 0.475 47 V N 2.902 122.821 119.914 0.009 0.000 3.894 47 V HA 0.149 4.269 4.120 0.000 0.000 0.268 47 V C 1.635 177.741 176.094 0.020 0.000 0.956 47 V CA -0.137 62.172 62.300 0.015 0.000 0.843 47 V CB -0.193 31.641 31.823 0.019 0.000 1.198 47 V HN 0.805 nan 8.190 nan 0.000 0.393 48 L N -1.349 119.890 121.223 0.028 0.000 2.627 48 L HA 0.251 4.591 4.340 0.000 0.000 0.253 48 L C 0.327 177.218 176.870 0.035 0.000 1.042 48 L CA 0.471 55.329 54.840 0.031 0.000 1.110 48 L CB 0.822 42.902 42.059 0.036 0.000 2.151 48 L HN 0.624 nan 8.230 nan 0.000 0.539 49 V N -2.560 117.380 119.914 0.043 0.000 4.504 49 V HA 1.023 5.143 4.120 0.000 0.000 0.298 49 V C -0.869 175.254 176.094 0.049 0.000 1.446 49 V CA -0.079 62.249 62.300 0.046 0.000 0.890 49 V CB 1.242 33.098 31.823 0.056 0.000 1.281 49 V HN 0.097 nan 8.190 nan 0.000 0.461 50 A N -1.141 121.712 122.820 0.055 0.000 2.549 50 A HA 1.037 5.357 4.320 0.000 0.000 0.291 50 A C -0.665 176.954 177.584 0.058 0.000 1.034 50 A CA -0.157 51.916 52.037 0.060 0.000 0.655 50 A CB 0.456 19.484 19.000 0.047 0.000 1.299 50 A HN 2.895 nan 8.150 nan 0.000 0.427 51 A N -0.010 122.847 122.820 0.062 0.000 2.588 51 A HA 0.837 5.157 4.320 0.000 0.000 0.305 51 A C -0.630 176.967 177.584 0.022 0.000 0.991 51 A CA 0.460 52.521 52.037 0.039 0.000 0.784 51 A CB -0.072 18.960 19.000 0.052 0.000 1.189 51 A HN 2.778 nan 8.150 nan 0.000 0.390 52 S N -0.301 115.366 115.700 -0.055 0.000 2.608 52 S HA 0.533 5.003 4.470 0.000 0.000 0.285 52 S C 0.172 174.653 174.600 -0.198 0.000 1.108 52 S CA 0.092 58.171 58.200 -0.201 0.000 0.858 52 S CB 0.694 63.664 63.200 -0.384 0.000 1.077 52 S HN 2.153 nan 8.310 nan 0.000 0.450 53 T N -1.485 112.942 114.554 -0.213 0.000 3.541 53 T HA 0.084 4.434 4.350 0.000 0.000 0.255 53 T C 1.018 175.710 174.700 -0.013 0.000 1.158 53 T CA 0.761 62.801 62.100 -0.101 0.000 1.000 53 T CB -0.337 68.457 68.868 -0.123 0.000 1.008 53 T HN 0.915 nan 8.240 nan 0.000 0.568 54 V N -0.225 119.611 119.914 -0.131 0.000 3.212 54 V HA 0.264 4.384 4.120 0.000 0.000 0.244 54 V C 0.720 176.776 176.094 -0.064 0.000 1.151 54 V CA -0.057 62.172 62.300 -0.118 0.000 1.119 54 V CB 0.200 31.852 31.823 -0.284 0.000 0.838 54 V HN 0.526 nan 8.190 nan 0.000 0.470 55 E N 1.622 121.784 120.200 -0.065 0.000 2.351 55 E HA -0.008 4.342 4.350 0.000 0.000 0.266 55 E C 0.698 177.283 176.600 -0.025 0.000 1.031 55 E CA -0.040 56.338 56.400 -0.035 0.000 0.911 55 E CB 1.038 30.721 29.700 -0.028 0.000 0.986 55 E HN 0.297 nan 8.360 nan 0.000 0.446 56 K N 3.473 123.864 120.400 -0.016 0.000 2.034 56 K HA -0.310 4.010 4.320 0.000 0.000 0.214 56 K C 1.900 178.493 176.600 -0.012 0.000 1.051 56 K CA 1.694 57.974 56.287 -0.011 0.000 0.931 56 K CB -0.212 32.283 32.500 -0.007 0.000 0.715 56 K HN 0.599 nan 8.250 nan 0.000 0.446 57 A N 1.133 123.947 122.820 -0.010 0.000 1.971 57 A HA -0.222 4.098 4.320 0.000 0.000 0.222 57 A C 2.055 179.633 177.584 -0.011 0.000 1.182 57 A CA 2.214 54.246 52.037 -0.009 0.000 0.649 57 A CB -0.623 18.373 19.000 -0.006 0.000 0.818 57 A HN 0.460 nan 8.150 nan 0.000 0.458 58 I N -1.338 119.222 120.570 -0.016 0.000 2.556 58 I HA 0.024 4.194 4.170 0.000 0.000 0.251 58 I C 2.561 178.664 176.117 -0.023 0.000 1.105 58 I CA 0.750 62.038 61.300 -0.020 0.000 1.436 58 I CB -0.429 37.554 38.000 -0.028 0.000 1.139 58 I HN 0.215 nan 8.210 nan 0.000 0.438 59 A N 0.774 123.579 122.820 -0.026 0.000 2.259 59 A HA -0.140 4.180 4.320 0.000 0.000 0.212 59 A C 2.061 179.635 177.584 -0.018 0.000 1.178 59 A CA 1.125 53.145 52.037 -0.027 0.000 0.734 59 A CB -0.724 18.264 19.000 -0.021 0.000 0.774 59 A HN 0.470 nan 8.150 nan 0.000 0.481 60 E N -0.626 119.566 120.200 -0.013 0.000 2.046 60 E HA -0.114 4.236 4.350 0.000 0.000 0.190 60 E C 0.975 177.571 176.600 -0.007 0.000 0.982 60 E CA 0.890 57.285 56.400 -0.008 0.000 0.800 60 E CB -0.026 29.670 29.700 -0.007 0.000 0.756 60 E HN 0.536 nan 8.360 nan 0.000 0.449 61 Q N 0.208 120.004 119.800 -0.008 0.000 2.189 61 Q HA 0.219 4.559 4.340 0.000 0.000 0.221 61 Q C -0.129 175.868 176.000 -0.006 0.000 0.848 61 Q CA -0.003 55.797 55.803 -0.006 0.000 1.007 61 Q CB 0.681 29.416 28.738 -0.006 0.000 1.116 61 Q HN 0.244 nan 8.270 nan 0.000 0.481 62 L N 1.090 122.307 121.223 -0.011 0.000 2.319 62 L HA 0.198 4.538 4.340 0.000 0.000 0.280 62 L C 1.491 178.367 176.870 0.010 0.000 1.099 62 L CA -0.047 54.786 54.840 -0.012 0.000 0.828 62 L CB 0.787 42.822 42.059 -0.040 0.000 1.150 62 L HN 0.009 nan 8.230 nan 0.000 0.442 63 K N 2.964 123.382 120.400 0.030 0.000 2.432 63 K HA -0.041 4.279 4.320 0.000 0.000 0.196 63 K C -0.755 175.933 176.600 0.146 0.000 1.038 63 K CA 0.648 56.969 56.287 0.057 0.000 0.986 63 K CB 0.357 32.880 32.500 0.039 0.000 0.782 63 K HN 0.505 nan 8.250 nan 0.000 0.485 64 Y N -1.567 118.698 120.300 -0.059 0.000 2.643 64 Y HA -0.059 4.491 4.550 0.000 0.000 0.347 64 Y C -0.306 175.531 175.900 -0.105 0.000 1.208 64 Y CA -1.074 56.977 58.100 -0.081 0.000 1.245 64 Y CB 0.473 38.887 38.460 -0.076 0.000 1.369 64 Y HN 0.032 nan 8.280 nan 0.000 0.487 65 T N 0.296 114.345 114.554 -0.842 0.000 3.650 65 T HA 0.410 4.760 4.350 0.000 0.000 0.254 65 T C 0.795 175.150 174.700 -0.576 0.000 1.130 65 T CA 0.832 62.517 62.100 -0.692 0.000 0.984 65 T CB -0.718 67.563 68.868 -0.978 0.000 1.039 65 T HN 1.526 nan 8.240 nan 0.000 0.586 66 G N 1.179 109.786 108.800 -0.321 0.000 4.820 66 G HA2 -0.014 3.946 3.960 0.000 0.000 0.223 66 G HA3 -0.014 3.946 3.960 0.000 0.000 0.223 66 G C 0.090 175.156 174.900 0.278 0.000 1.029 66 G CA -0.710 44.392 45.100 0.002 0.000 1.144 66 G HN 0.398 nan 8.290 nan 0.000 0.618 67 N N 1.590 120.456 118.700 0.275 0.000 2.715 67 N HA 0.025 4.765 4.740 0.000 0.000 0.254 67 N C 1.343 176.881 175.510 0.047 0.000 1.306 67 N CA 0.977 54.128 53.050 0.167 0.000 0.956 67 N CB -0.222 38.346 38.487 0.135 0.000 1.296 67 N HN 0.620 nan 8.380 nan 0.000 0.512 68 K N -0.090 120.326 120.400 0.027 0.000 9.946 68 K HA -0.300 4.020 4.320 0.000 0.000 0.466 68 K C 0.334 176.918 176.600 -0.027 0.000 0.475 68 K CA 2.591 58.864 56.287 -0.024 0.000 1.661 68 K CB -1.289 31.183 32.500 -0.045 0.000 0.801 68 K HN 0.305 nan 8.250 nan 0.000 1.159 69 D N 0.341 120.727 120.400 -0.025 0.000 2.354 69 D HA -0.079 4.561 4.640 0.000 0.000 0.216 69 D C 1.514 177.805 176.300 -0.015 0.000 0.970 69 D CA 1.203 55.188 54.000 -0.024 0.000 0.905 69 D CB -0.099 40.688 40.800 -0.022 0.000 0.903 69 D HN 0.485 nan 8.370 nan 0.000 0.508 70 A N 1.285 124.102 122.820 -0.005 0.000 1.850 70 A HA 0.191 4.511 4.320 0.000 0.000 0.212 70 A C 2.367 179.940 177.584 -0.018 0.000 1.208 70 A CA 1.283 53.317 52.037 -0.004 0.000 0.609 70 A CB -0.725 18.285 19.000 0.016 0.000 0.860 70 A HN 0.191 nan 8.150 nan 0.000 0.448 71 A N 0.069 122.876 122.820 -0.022 0.000 2.032 71 A HA 0.094 4.414 4.320 0.000 0.000 0.221 71 A C 2.390 179.964 177.584 -0.017 0.000 1.165 71 A CA 2.129 54.148 52.037 -0.030 0.000 0.645 71 A CB -0.949 18.031 19.000 -0.034 0.000 0.807 71 A HN 1.103 nan 8.150 nan 0.000 0.453 72 A N -0.088 122.719 122.820 -0.021 0.000 1.940 72 A HA 0.102 4.422 4.320 0.000 0.000 0.219 72 A C 2.495 180.074 177.584 -0.009 0.000 1.176 72 A CA 2.117 54.142 52.037 -0.020 0.000 0.631 72 A CB -0.989 17.992 19.000 -0.031 0.000 0.814 72 A HN 1.115 nan 8.150 nan 0.000 0.446 73 A N -0.321 122.493 122.820 -0.011 0.000 1.883 73 A HA -0.067 4.253 4.320 0.000 0.000 0.217 73 A C 2.167 179.752 177.584 0.002 0.000 1.186 73 A CA 1.912 53.945 52.037 -0.007 0.000 0.624 73 A CB -1.134 17.860 19.000 -0.012 0.000 0.822 73 A HN 0.563 nan 8.150 nan 0.000 0.444 74 V N 0.130 120.044 119.914 0.000 0.000 2.453 74 V HA -0.254 3.866 4.120 0.000 0.000 0.252 74 V C 2.635 178.754 176.094 0.043 0.000 1.068 74 V CA 1.859 64.166 62.300 0.012 0.000 1.070 74 V CB -1.781 30.044 31.823 0.004 0.000 0.664 74 V HN 0.626 nan 8.190 nan 0.000 0.461 75 G N -0.197 108.629 108.800 0.045 0.000 2.505 75 G HA2 -0.281 3.679 3.960 0.000 0.000 0.214 75 G HA3 -0.281 3.679 3.960 0.000 0.000 0.214 75 G C 1.571 176.506 174.900 0.057 0.000 1.237 75 G CA 0.896 46.038 45.100 0.070 0.000 0.802 75 G HN 0.446 nan 8.290 nan 0.000 0.549 76 K N 0.995 121.410 120.400 0.025 0.000 2.173 76 K HA -0.130 4.190 4.320 0.000 0.000 0.207 76 K C 2.602 179.217 176.600 0.024 0.000 1.046 76 K CA 1.393 57.688 56.287 0.014 0.000 0.929 76 K CB -0.394 32.104 32.500 -0.003 0.000 0.720 76 K HN 0.223 nan 8.250 nan 0.000 0.453 77 A N 1.081 123.917 122.820 0.027 0.000 1.837 77 A HA -0.205 4.115 4.320 0.000 0.000 0.216 77 A C 2.269 179.878 177.584 0.041 0.000 1.210 77 A CA 2.724 54.778 52.037 0.027 0.000 0.632 77 A CB -1.248 17.766 19.000 0.024 0.000 0.843 77 A HN 0.213 nan 8.150 nan 0.000 0.448 78 V N -1.145 118.805 119.914 0.061 0.000 2.370 78 V HA -0.233 3.887 4.120 0.000 0.000 0.252 78 V C 2.728 178.868 176.094 0.077 0.000 1.068 78 V CA 2.137 64.483 62.300 0.077 0.000 1.061 78 V CB -2.140 29.749 31.823 0.109 0.000 0.656 78 V HN 0.683 nan 8.190 nan 0.000 0.455 79 A N 0.889 123.754 122.820 0.075 0.000 1.849 79 A HA -0.261 4.059 4.320 0.000 0.000 0.217 79 A C 2.225 179.834 177.584 0.042 0.000 1.202 79 A CA 2.264 54.339 52.037 0.062 0.000 0.629 79 A CB -0.693 18.326 19.000 0.033 0.000 0.834 79 A HN 0.614 nan 8.150 nan 0.000 0.447 80 E N -0.550 119.667 120.200 0.028 0.000 2.035 80 E HA -0.279 4.071 4.350 0.000 0.000 0.204 80 E C 2.056 178.672 176.600 0.027 0.000 1.025 80 E CA 1.663 58.075 56.400 0.021 0.000 0.835 80 E CB -0.626 29.083 29.700 0.015 0.000 0.764 80 E HN 0.460 nan 8.360 nan 0.000 0.457 81 R N 0.823 121.342 120.500 0.031 0.000 2.165 81 R HA -0.203 4.137 4.340 0.000 0.000 0.254 81 R C 2.224 178.546 176.300 0.037 0.000 1.153 81 R CA 1.997 58.116 56.100 0.033 0.000 0.971 81 R CB -0.935 29.388 30.300 0.038 0.000 0.878 81 R HN 0.303 nan 8.270 nan 0.000 0.449 82 A N -0.468 122.381 122.820 0.047 0.000 1.855 82 A HA -0.097 4.223 4.320 0.000 0.000 0.215 82 A C 2.013 179.621 177.584 0.040 0.000 1.191 82 A CA 1.281 53.349 52.037 0.052 0.000 0.613 82 A CB -0.618 18.426 19.000 0.074 0.000 0.829 82 A HN 0.223 nan 8.150 nan 0.000 0.442 83 L N -0.255 120.988 121.223 0.034 0.000 2.042 83 L HA -0.191 4.149 4.340 0.000 0.000 0.210 83 L C 2.438 179.320 176.870 0.020 0.000 1.076 83 L CA 2.273 57.127 54.840 0.023 0.000 0.749 83 L CB -0.863 41.205 42.059 0.015 0.000 0.893 83 L HN 0.438 nan 8.230 nan 0.000 0.432 84 E N -0.446 119.766 120.200 0.020 0.000 2.058 84 E HA -0.188 4.162 4.350 0.000 0.000 0.194 84 E C 2.065 178.676 176.600 0.018 0.000 0.997 84 E CA 1.093 57.503 56.400 0.017 0.000 0.801 84 E CB -0.026 29.684 29.700 0.016 0.000 0.746 84 E HN 0.112 nan 8.360 nan 0.000 0.450 85 K N -1.193 119.221 120.400 0.023 0.000 2.442 85 K HA -0.021 4.299 4.320 0.000 0.000 0.198 85 K C 1.384 177.998 176.600 0.023 0.000 1.042 85 K CA 0.967 57.267 56.287 0.023 0.000 0.958 85 K CB 0.193 32.710 32.500 0.028 0.000 0.766 85 K HN 0.362 nan 8.250 nan 0.000 0.474 86 G N 0.480 109.294 108.800 0.024 0.000 2.308 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 86 G C 0.275 175.192 174.900 0.028 0.000 1.032 86 G CA -0.159 44.955 45.100 0.023 0.000 0.623 86 G HN 0.137 nan 8.290 nan 0.000 0.506 87 I N 1.665 122.257 120.570 0.035 0.000 2.752 87 I HA 0.465 4.635 4.170 0.000 0.000 0.287 87 I C 0.588 176.736 176.117 0.052 0.000 1.188 87 I CA 0.848 62.175 61.300 0.046 0.000 1.427 87 I CB 0.958 38.990 38.000 0.055 0.000 1.365 87 I HN 0.502 nan 8.210 nan 0.000 0.585 88 K N 3.827 124.263 120.400 0.059 0.000 2.610 88 K HA 0.167 4.487 4.320 0.000 0.000 0.278 88 K C -1.436 175.210 176.600 0.077 0.000 0.964 88 K CA -0.610 55.713 56.287 0.060 0.000 0.859 88 K CB 1.231 33.751 32.500 0.033 0.000 1.434 88 K HN 0.493 nan 8.250 nan 0.000 0.410 89 D N 1.262 121.714 120.400 0.086 0.000 4.028 89 D HA -0.148 4.492 4.640 0.000 0.000 0.233 89 D C -0.910 175.499 176.300 0.181 0.000 1.080 89 D CA 1.490 55.560 54.000 0.117 0.000 1.181 89 D CB -0.438 40.403 40.800 0.067 0.000 0.815 89 D HN 0.535 nan 8.370 nan 0.000 0.401 90 V N -0.287 119.817 119.914 0.318 0.000 3.084 90 V HA 0.851 4.971 4.120 0.000 0.000 0.311 90 V C 0.148 176.379 176.094 0.228 0.000 1.311 90 V CA -0.469 61.974 62.300 0.239 0.000 1.062 90 V CB 2.019 33.953 31.823 0.185 0.000 1.113 90 V HN 0.324 nan 8.190 nan 0.000 0.468 91 S N 0.987 116.722 115.700 0.058 0.000 2.562 91 S HA 0.636 5.106 4.470 0.000 0.000 0.275 91 S C -0.829 173.639 174.600 -0.219 0.000 1.281 91 S CA -0.071 58.094 58.200 -0.058 0.000 1.045 91 S CB 0.888 64.067 63.200 -0.035 0.000 0.962 91 S HN 0.826 nan 8.310 nan 0.000 0.503 92 F N 3.414 123.023 119.950 -0.568 0.000 2.313 92 F HA 0.282 4.809 4.527 0.000 0.000 0.369 92 F C -0.048 175.603 175.800 -0.249 0.000 1.109 92 F CA -1.537 56.098 58.000 -0.609 0.000 1.132 92 F CB 0.317 38.742 39.000 -0.959 0.000 1.291 92 F HN 0.456 nan 8.300 nan 0.000 0.496 93 D N 6.116 126.132 120.400 -0.641 0.000 2.348 93 D HA 0.035 4.675 4.640 0.000 0.000 0.259 93 D C 1.327 177.163 176.300 -0.774 0.000 1.296 93 D CA -0.164 53.527 54.000 -0.515 0.000 0.931 93 D CB 0.615 41.239 40.800 -0.294 0.000 1.067 93 D HN 0.729 nan 8.370 nan 0.000 0.503 94 R N 1.830 121.989 120.500 -0.568 0.000 2.397 94 R HA -0.066 4.274 4.340 0.000 0.000 0.213 94 R C 0.636 176.859 176.300 -0.129 0.000 1.102 94 R CA 0.281 56.191 56.100 -0.318 0.000 1.040 94 R CB -0.575 29.728 30.300 0.004 0.000 0.844 94 R HN 0.260 nan 8.270 nan 0.000 0.478 95 S N 0.217 115.809 115.700 -0.180 0.000 3.419 95 S HA -0.186 4.284 4.470 0.000 0.000 0.350 95 S C 1.174 175.656 174.600 -0.196 0.000 1.128 95 S CA 1.031 59.159 58.200 -0.120 0.000 0.999 95 S CB -1.529 61.665 63.200 -0.010 0.000 0.923 95 S HN 0.969 nan 8.310 nan 0.000 0.522 96 G N -1.265 107.443 108.800 -0.153 0.000 2.168 96 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 96 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 96 G C -0.029 174.747 174.900 -0.207 0.000 0.977 96 G CA 0.429 45.412 45.100 -0.194 0.000 0.659 96 G HN 0.575 nan 8.290 nan 0.000 0.533 97 F N 0.417 120.362 119.950 -0.007 0.000 2.377 97 F HA 0.544 5.071 4.527 0.000 0.000 0.328 97 F C 0.926 176.778 175.800 0.087 0.000 1.094 97 F CA -1.128 56.885 58.000 0.021 0.000 1.093 97 F CB 1.053 40.056 39.000 0.006 0.000 1.214 97 F HN -0.102 nan 8.300 nan 0.000 0.518 98 Q N 2.753 122.766 119.800 0.355 0.000 2.337 98 Q HA -0.072 4.268 4.340 0.000 0.000 0.255 98 Q C -0.906 175.277 176.000 0.305 0.000 1.205 98 Q CA -0.135 55.832 55.803 0.273 0.000 0.902 98 Q CB -0.500 28.373 28.738 0.224 0.000 1.433 98 Q HN 0.578 nan 8.270 nan 0.000 0.471 99 Y N 4.746 125.172 120.300 0.211 0.000 2.781 99 Y HA -0.173 4.377 4.550 0.000 0.000 0.365 99 Y C 0.804 176.849 175.900 0.243 0.000 1.291 99 Y CA 1.556 59.792 58.100 0.227 0.000 1.772 99 Y CB -0.326 38.267 38.460 0.222 0.000 1.361 99 Y HN 0.740 nan 8.280 nan 0.000 0.484 100 H N 1.116 120.111 119.070 -0.125 0.000 1.794 100 H HA 0.063 4.619 4.556 0.000 0.000 0.120 100 H C 1.246 176.500 175.328 -0.123 0.000 1.113 100 H CA 0.528 56.512 56.048 -0.106 0.000 0.601 100 H CB -0.231 29.544 29.762 0.020 0.000 0.402 100 H HN 0.674 nan 8.280 nan 0.000 0.237 101 G N 1.178 109.792 108.800 -0.310 0.000 2.820 101 G HA2 0.009 3.969 3.960 0.000 0.000 0.158 101 G HA3 0.009 3.969 3.960 0.000 0.000 0.158 101 G C 0.919 175.674 174.900 -0.243 0.000 1.715 101 G CA 0.153 45.040 45.100 -0.355 0.000 1.057 101 G HN 0.315 nan 8.290 nan 0.000 0.525 102 R N -0.922 119.472 120.500 -0.177 0.000 2.200 102 R HA -0.069 4.271 4.340 0.000 0.000 0.234 102 R C 2.540 178.773 176.300 -0.112 0.000 1.127 102 R CA 0.910 56.934 56.100 -0.128 0.000 0.989 102 R CB -0.431 29.810 30.300 -0.098 0.000 0.869 102 R HN 0.263 nan 8.270 nan 0.000 0.459 103 V N 0.575 120.419 119.914 -0.117 0.000 2.358 103 V HA -0.241 3.879 4.120 0.000 0.000 0.246 103 V C 2.473 178.476 176.094 -0.152 0.000 1.047 103 V CA 1.509 63.793 62.300 -0.027 0.000 1.035 103 V CB -0.557 31.303 31.823 0.061 0.000 0.658 103 V HN 0.282 nan 8.190 nan 0.000 0.452 104 Q N 0.445 120.041 119.800 -0.341 0.000 2.014 104 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 104 Q C 1.512 177.328 176.000 -0.307 0.000 0.993 104 Q CA 1.872 57.331 55.803 -0.572 0.000 0.850 104 Q CB -0.539 27.944 28.738 -0.426 0.000 0.916 104 Q HN 0.676 nan 8.270 nan 0.000 0.417 105 A N -0.098 122.607 122.820 -0.191 0.000 2.364 105 A HA 0.231 4.551 4.320 0.000 0.000 0.258 105 A C 1.373 178.905 177.584 -0.086 0.000 1.131 105 A CA 0.566 52.533 52.037 -0.117 0.000 0.800 105 A CB -0.081 18.865 19.000 -0.090 0.000 1.086 105 A HN 0.668 nan 8.150 nan 0.000 0.508 106 L N -3.413 117.780 121.223 -0.050 0.000 3.737 106 L HA -0.321 4.019 4.340 0.000 0.000 0.370 106 L C 1.634 178.496 176.870 -0.013 0.000 0.709 106 L CA 3.526 58.361 54.840 -0.010 0.000 2.983 106 L CB -2.152 39.923 42.059 0.028 0.000 0.704 106 L HN 1.508 nan 8.230 nan 0.000 0.728 107 A N -0.326 122.446 122.820 -0.080 0.000 1.872 107 A HA -0.080 4.240 4.320 0.000 0.000 0.214 107 A C 1.877 179.416 177.584 -0.074 0.000 1.187 107 A CA 1.721 53.676 52.037 -0.136 0.000 0.614 107 A CB -0.844 17.910 19.000 -0.410 0.000 0.826 107 A HN 0.799 nan 8.150 nan 0.000 0.442 108 D N 0.333 120.684 120.400 -0.081 0.000 2.117 108 D HA -0.090 4.550 4.640 0.000 0.000 0.197 108 D C 2.228 178.477 176.300 -0.086 0.000 0.987 108 D CA 1.450 55.407 54.000 -0.071 0.000 0.829 108 D CB -0.304 40.464 40.800 -0.054 0.000 0.961 108 D HN 0.438 nan 8.370 nan 0.000 0.460 109 A N 1.499 124.280 122.820 -0.065 0.000 1.902 109 A HA -0.064 4.256 4.320 0.000 0.000 0.217 109 A C 2.379 179.924 177.584 -0.065 0.000 1.181 109 A CA 2.125 54.130 52.037 -0.052 0.000 0.623 109 A CB -0.603 18.380 19.000 -0.029 0.000 0.818 109 A HN 0.252 nan 8.150 nan 0.000 0.443 110 A N -0.270 122.512 122.820 -0.063 0.000 1.873 110 A HA -0.138 4.182 4.320 0.000 0.000 0.215 110 A C 2.224 179.650 177.584 -0.264 0.000 1.186 110 A CA 1.692 53.682 52.037 -0.078 0.000 0.616 110 A CB -0.447 18.602 19.000 0.083 0.000 0.823 110 A HN 0.499 nan 8.150 nan 0.000 0.442 111 R N -0.549 119.705 120.500 -0.409 0.000 2.081 111 R HA -0.122 4.218 4.340 0.000 0.000 0.235 111 R C 2.381 178.533 176.300 -0.247 0.000 1.131 111 R CA 1.470 57.281 56.100 -0.482 0.000 0.960 111 R CB -0.228 29.829 30.300 -0.406 0.000 0.856 111 R HN 0.652 nan 8.270 nan 0.000 0.436 112 E N 0.853 120.957 120.200 -0.161 0.000 2.015 112 E HA -0.144 4.206 4.350 0.000 0.000 0.191 112 E C 1.696 178.244 176.600 -0.087 0.000 0.991 112 E CA 1.436 57.776 56.400 -0.101 0.000 0.802 112 E CB -0.162 29.495 29.700 -0.071 0.000 0.759 112 E HN 0.259 nan 8.360 nan 0.000 0.447 113 A N 0.400 123.173 122.820 -0.078 0.000 1.952 113 A HA -0.091 4.229 4.320 0.000 0.000 0.206 113 A C 2.209 179.758 177.584 -0.059 0.000 1.213 113 A CA 2.654 54.659 52.037 -0.054 0.000 0.690 113 A CB -1.310 17.668 19.000 -0.037 0.000 0.854 113 A HN 0.447 nan 8.150 nan 0.000 0.485 114 G N -1.665 107.097 108.800 -0.062 0.000 2.613 114 G HA2 0.397 4.357 3.960 0.000 0.000 0.218 114 G HA3 0.397 4.357 3.960 0.000 0.000 0.218 114 G C 0.456 175.300 174.900 -0.092 0.000 1.508 114 G CA -0.072 44.996 45.100 -0.053 0.000 0.788 114 G HN 0.341 nan 8.290 nan 0.000 0.603 115 L N 0.951 122.119 121.223 -0.092 0.000 2.535 115 L HA 0.085 4.425 4.340 0.000 0.000 0.301 115 L C -0.248 176.391 176.870 -0.385 0.000 1.275 115 L CA 1.138 55.891 54.840 -0.146 0.000 0.843 115 L CB -0.232 41.810 42.059 -0.028 0.000 1.094 115 L HN 0.426 nan 8.230 nan 0.000 0.532 116 Q N 2.404 121.988 119.800 -0.361 0.000 2.275 116 Q HA 0.704 5.044 4.340 0.000 0.000 0.266 116 Q C -0.979 174.886 176.000 -0.225 0.000 1.002 116 Q CA -0.272 55.315 55.803 -0.361 0.000 0.761 116 Q CB 2.195 30.859 28.738 -0.123 0.000 1.255 116 Q HN 0.396 nan 8.270 nan 0.000 0.446 117 F N 0.000 119.958 119.950 0.014 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.012 58.000 0.021 0.000 1.383 117 F CB 0.000 39.035 39.000 0.059 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574