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 2qbe_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 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 K N 3.300 123.695 120.400 -0.009 0.000 2.293 3 K HA -0.243 4.077 4.320 -0.000 0.000 0.204 3 K C 1.355 177.939 176.600 -0.027 0.000 1.045 3 K CA 1.071 57.351 56.287 -0.013 0.000 0.933 3 K CB 0.146 32.647 32.500 0.002 0.000 0.736 3 K HN 0.395 nan 8.250 nan 0.000 0.463 4 K N 1.191 121.577 120.400 -0.023 0.000 2.044 4 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 4 K C 2.028 178.591 176.600 -0.062 0.000 1.049 4 K CA 1.165 57.428 56.287 -0.039 0.000 0.945 4 K CB 0.063 32.550 32.500 -0.022 0.000 0.724 4 K HN 0.109 nan 8.250 nan 0.000 0.440 5 S N 0.705 116.377 115.700 -0.047 0.000 2.440 5 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 5 S C 1.809 176.375 174.600 -0.056 0.000 1.010 5 S CA 1.097 59.268 58.200 -0.049 0.000 0.972 5 S CB -0.172 63.007 63.200 -0.035 0.000 0.774 5 S HN 0.497 nan 8.310 nan 0.000 0.501 6 A N 1.861 124.646 122.820 -0.058 0.000 1.878 6 A HA 0.042 4.362 4.320 -0.000 0.000 0.213 6 A C 2.047 179.577 177.584 -0.089 0.000 1.192 6 A CA 1.029 53.029 52.037 -0.061 0.000 0.619 6 A CB -0.514 18.456 19.000 -0.050 0.000 0.837 6 A HN 0.408 nan 8.150 nan 0.000 0.446 7 R N 0.067 120.492 120.500 -0.125 0.000 2.127 7 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 7 R C 1.817 178.005 176.300 -0.186 0.000 1.134 7 R CA 1.760 57.738 56.100 -0.203 0.000 0.975 7 R CB -0.491 29.613 30.300 -0.326 0.000 0.865 7 R HN 0.580 nan 8.270 nan 0.000 0.447 8 I N 1.002 121.487 120.570 -0.142 0.000 2.099 8 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 8 I C 2.564 178.627 176.117 -0.089 0.000 1.066 8 I CA 1.883 63.114 61.300 -0.115 0.000 1.324 8 I CB -0.469 37.477 38.000 -0.090 0.000 1.037 8 I HN 0.256 nan 8.210 nan 0.000 0.401 9 R N 1.658 122.114 120.500 -0.073 0.000 2.159 9 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 9 R C 2.148 178.415 176.300 -0.056 0.000 1.131 9 R CA 1.267 57.333 56.100 -0.056 0.000 0.982 9 R CB -0.648 29.624 30.300 -0.046 0.000 0.868 9 R HN 0.302 nan 8.270 nan 0.000 0.453 10 R N 0.398 120.856 120.500 -0.069 0.000 2.096 10 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 10 R C 2.212 178.478 176.300 -0.056 0.000 1.127 10 R CA 1.506 57.569 56.100 -0.062 0.000 0.968 10 R CB -0.286 29.967 30.300 -0.079 0.000 0.861 10 R HN 0.421 nan 8.270 nan 0.000 0.440 11 A N 0.199 122.976 122.820 -0.073 0.000 2.095 11 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 11 A C 1.877 179.431 177.584 -0.050 0.000 1.162 11 A CA 0.536 52.535 52.037 -0.062 0.000 0.753 11 A CB -0.166 18.787 19.000 -0.080 0.000 0.840 11 A HN 0.160 nan 8.150 nan 0.000 0.468 12 T N 0.235 114.759 114.554 -0.051 0.000 2.918 12 T HA -0.182 4.168 4.350 -0.000 0.000 0.271 12 T C 1.886 176.567 174.700 -0.031 0.000 1.104 12 T CA 1.753 63.829 62.100 -0.041 0.000 1.114 12 T CB -0.253 68.591 68.868 -0.040 0.000 0.855 12 T HN 0.546 nan 8.240 nan 0.000 0.518 13 R N 1.945 122.428 120.500 -0.029 0.000 2.082 13 R HA 0.213 4.553 4.340 -0.000 0.000 0.218 13 R C 2.598 178.888 176.300 -0.017 0.000 1.171 13 R CA 1.750 57.838 56.100 -0.020 0.000 0.914 13 R CB -1.300 28.989 30.300 -0.018 0.000 0.806 13 R HN 0.177 nan 8.270 nan 0.000 0.453 14 A N 1.022 123.833 122.820 -0.016 0.000 1.948 14 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 14 A C 2.221 179.795 177.584 -0.015 0.000 1.177 14 A CA 1.865 53.895 52.037 -0.011 0.000 0.636 14 A CB -0.672 18.323 19.000 -0.009 0.000 0.815 14 A HN 0.443 nan 8.150 nan 0.000 0.449 15 R N -1.648 118.837 120.500 -0.025 0.000 2.249 15 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 15 R C 2.178 178.466 176.300 -0.020 0.000 1.121 15 R CA 1.401 57.484 56.100 -0.028 0.000 0.997 15 R CB -0.124 30.154 30.300 -0.036 0.000 0.867 15 R HN 0.382 nan 8.270 nan 0.000 0.465 16 R N 0.405 120.895 120.500 -0.017 0.000 2.175 16 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 16 R C 1.904 178.200 176.300 -0.007 0.000 1.018 16 R CA 0.833 56.925 56.100 -0.013 0.000 1.029 16 R CB 0.008 30.300 30.300 -0.013 0.000 0.959 16 R HN -0.178 nan 8.270 nan 0.000 0.480 17 K N 0.255 120.652 120.400 -0.006 0.000 2.057 17 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 17 K C 1.611 178.213 176.600 0.003 0.000 1.050 17 K CA 0.987 57.273 56.287 -0.000 0.000 0.935 17 K CB -0.201 32.300 32.500 0.002 0.000 0.715 17 K HN 0.112 nan 8.250 nan 0.000 0.439 18 L N 1.457 122.681 121.223 0.002 0.000 2.083 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 18 L C 2.657 179.529 176.870 0.003 0.000 1.083 18 L CA 1.645 56.489 54.840 0.006 0.000 0.752 18 L CB -0.822 41.237 42.059 -0.000 0.000 0.899 18 L HN 0.321 nan 8.230 nan 0.000 0.433 19 Q N -0.794 119.005 119.800 -0.002 0.000 2.046 19 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 19 Q C 2.212 178.212 176.000 0.000 0.000 0.975 19 Q CA 1.463 57.265 55.803 -0.002 0.000 0.836 19 Q CB -0.152 28.582 28.738 -0.006 0.000 0.896 19 Q HN 0.427 nan 8.270 nan 0.000 0.428 20 E N 0.295 120.496 120.200 0.000 0.000 2.086 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 20 E C 1.852 178.455 176.600 0.004 0.000 1.012 20 E CA 1.667 58.068 56.400 0.002 0.000 0.812 20 E CB -0.126 29.575 29.700 0.002 0.000 0.743 20 E HN 0.508 nan 8.360 nan 0.000 0.453 21 L N -0.868 120.359 121.223 0.007 0.000 2.492 21 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 21 L C 1.407 178.283 176.870 0.011 0.000 1.132 21 L CA 0.374 55.220 54.840 0.010 0.000 0.850 21 L CB -0.279 41.790 42.059 0.015 0.000 0.966 21 L HN 0.160 nan 8.230 nan 0.000 0.454 22 G N 1.210 110.015 108.800 0.008 0.000 2.371 22 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.299 22 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.299 22 G C 0.144 175.050 174.900 0.011 0.000 1.014 22 G CA 0.265 45.370 45.100 0.007 0.000 1.097 22 G HN 0.565 nan 8.290 nan 0.000 0.512 23 A N 0.440 123.268 122.820 0.014 0.000 2.317 23 A HA 0.881 5.201 4.320 -0.000 0.000 0.327 23 A C 0.835 178.428 177.584 0.016 0.000 1.178 23 A CA 0.389 52.437 52.037 0.019 0.000 0.817 23 A CB 0.738 19.755 19.000 0.029 0.000 1.189 23 A HN 1.808 nan 8.150 nan 0.000 0.489 24 T N 0.661 115.224 114.554 0.016 0.000 2.736 24 T HA 0.287 4.637 4.350 -0.000 0.000 0.275 24 T C 0.338 175.044 174.700 0.010 0.000 0.962 24 T CA -0.159 61.947 62.100 0.011 0.000 1.214 24 T CB -0.722 68.152 68.868 0.011 0.000 0.904 24 T HN 0.803 nan 8.240 nan 0.000 0.529 25 R N 2.605 123.107 120.500 0.003 0.000 2.500 25 R HA 0.612 4.952 4.340 -0.000 0.000 0.275 25 R C -0.397 175.894 176.300 -0.014 0.000 1.051 25 R CA -1.211 54.887 56.100 -0.004 0.000 1.088 25 R CB 0.568 30.859 30.300 -0.015 0.000 1.063 25 R HN 0.516 nan 8.270 nan 0.000 0.511 26 L N 3.548 124.760 121.223 -0.019 0.000 2.360 26 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 26 L C -1.015 175.832 176.870 -0.039 0.000 1.066 26 L CA -0.655 54.181 54.840 -0.008 0.000 0.929 26 L CB 1.107 43.166 42.059 -0.000 0.000 1.306 26 L HN 0.556 nan 8.230 nan 0.000 0.434 27 V N 3.798 123.690 119.914 -0.037 0.000 2.999 27 V HA 0.198 4.318 4.120 -0.000 0.000 0.307 27 V C 0.271 176.363 176.094 -0.003 0.000 1.084 27 V CA -0.008 62.262 62.300 -0.050 0.000 1.155 27 V CB 1.327 33.147 31.823 -0.005 0.000 0.975 27 V HN 0.544 nan 8.190 nan 0.000 0.490 28 V N 4.436 124.345 119.914 -0.008 0.000 2.595 28 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 28 V C -0.331 175.834 176.094 0.118 0.000 0.982 28 V CA -0.477 61.866 62.300 0.071 0.000 0.873 28 V CB 0.829 32.715 31.823 0.106 0.000 1.051 28 V HN 1.053 nan 8.190 nan 0.000 0.466 29 H N 6.654 125.740 119.070 0.026 0.000 2.525 29 H HA 0.580 5.136 4.556 -0.000 0.000 0.339 29 H C -0.622 174.560 175.328 -0.244 0.000 1.109 29 H CA -0.694 55.353 56.048 -0.003 0.000 1.352 29 H CB 1.295 31.018 29.762 -0.065 0.000 1.461 29 H HN 0.662 nan 8.280 nan 0.000 0.533 30 R N 2.519 122.445 120.500 -0.957 0.000 2.832 30 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 30 R C -1.309 174.544 176.300 -0.744 0.000 0.996 30 R CA -0.443 55.043 56.100 -1.023 0.000 0.977 30 R CB 2.102 31.523 30.300 -1.465 0.000 1.168 30 R HN 0.842 nan 8.270 nan 0.000 0.482 31 T N 1.200 115.505 114.554 -0.415 0.000 2.885 31 T HA 0.347 4.697 4.350 -0.000 0.000 0.322 31 T C -2.301 172.347 174.700 -0.087 0.000 1.387 31 T CA -1.292 60.701 62.100 -0.179 0.000 1.041 31 T CB 1.699 70.471 68.868 -0.161 0.000 1.287 31 T HN 0.315 nan 8.240 nan 0.000 0.491 32 P HA -0.076 nan 4.420 nan 0.000 0.217 32 P C 1.070 178.335 177.300 -0.058 0.000 1.158 32 P CA 1.293 64.388 63.100 -0.009 0.000 0.887 32 P CB 0.167 31.885 31.700 0.030 0.000 0.792 33 R N -3.146 117.294 120.500 -0.099 0.000 2.362 33 R HA 0.176 4.516 4.340 -0.000 0.000 0.227 33 R C 0.408 176.357 176.300 -0.585 0.000 0.905 33 R CA 0.340 56.261 56.100 -0.297 0.000 1.067 33 R CB 0.070 30.224 30.300 -0.242 0.000 1.078 33 R HN 0.346 nan 8.270 nan 0.000 0.516 34 H N -1.404 117.619 119.070 -0.078 0.000 3.008 34 H HA 0.389 4.945 4.556 -0.000 0.000 0.354 34 H C -0.964 174.348 175.328 -0.026 0.000 1.252 34 H CA -0.769 55.260 56.048 -0.032 0.000 1.117 34 H CB 1.794 31.662 29.762 0.177 0.000 1.857 34 H HN -0.212 nan 8.280 nan 0.000 0.547 35 I N 2.826 123.496 120.570 0.167 0.000 2.497 35 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 35 I C -0.586 175.624 176.117 0.155 0.000 1.060 35 I CA -0.291 61.053 61.300 0.073 0.000 1.071 35 I CB 0.659 38.635 38.000 -0.040 0.000 1.216 35 I HN 0.476 nan 8.210 nan 0.000 0.442 36 Y N 4.176 124.401 120.300 -0.125 0.000 2.480 36 Y HA 0.792 5.342 4.550 -0.000 0.000 0.323 36 Y C 0.666 176.554 175.900 -0.019 0.000 1.267 36 Y CA -0.970 57.097 58.100 -0.055 0.000 1.336 36 Y CB 1.927 40.386 38.460 -0.001 0.000 1.361 36 Y HN 0.626 nan 8.280 nan 0.000 0.518 37 A N 1.699 124.616 122.820 0.162 0.000 2.582 37 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 37 A C -1.788 175.842 177.584 0.076 0.000 1.059 37 A CA -0.789 51.311 52.037 0.106 0.000 0.705 37 A CB 1.718 20.761 19.000 0.070 0.000 1.279 37 A HN 0.662 nan 8.150 nan 0.000 0.404 38 Q N 0.741 120.580 119.800 0.065 0.000 2.503 38 Q HA 0.532 4.872 4.340 -0.000 0.000 0.268 38 Q C -2.064 173.951 176.000 0.024 0.000 0.982 38 Q CA -0.854 54.974 55.803 0.041 0.000 0.907 38 Q CB 1.588 30.356 28.738 0.051 0.000 1.467 38 Q HN 0.731 nan 8.270 nan 0.000 0.394 39 V N 4.280 124.201 119.914 0.011 0.000 2.288 39 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 39 V C 0.282 176.378 176.094 0.003 0.000 1.048 39 V CA -0.333 61.968 62.300 0.002 0.000 0.842 39 V CB 0.192 32.012 31.823 -0.005 0.000 1.064 39 V HN 0.630 nan 8.190 nan 0.000 0.472 40 I N 3.277 123.848 120.570 0.002 0.000 2.662 40 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 40 I C 1.049 177.166 176.117 0.000 0.000 1.046 40 I CA -0.143 61.158 61.300 0.001 0.000 1.361 40 I CB 1.089 39.089 38.000 -0.001 0.000 1.429 40 I HN 0.576 nan 8.210 nan 0.000 0.558 41 A N 6.076 128.897 122.820 0.001 0.000 2.296 41 A HA 0.349 4.669 4.320 -0.000 0.000 0.264 41 A C -1.687 175.897 177.584 0.001 0.000 1.097 41 A CA -1.086 50.952 52.037 0.002 0.000 0.811 41 A CB -0.311 18.690 19.000 0.002 0.000 1.072 41 A HN 0.560 nan 8.150 nan 0.000 0.495 42 P HA -0.210 nan 4.420 nan 0.000 0.215 42 P C 0.833 178.133 177.300 -0.001 0.000 1.157 42 P CA 1.976 65.077 63.100 0.002 0.000 0.874 42 P CB -0.243 31.460 31.700 0.004 0.000 0.790 43 N N -0.820 117.880 118.700 -0.001 0.000 2.588 43 N HA -0.077 4.662 4.740 -0.000 0.000 0.190 43 N C 1.248 176.756 175.510 -0.004 0.000 1.094 43 N CA 1.327 54.376 53.050 -0.002 0.000 0.921 43 N CB -1.665 36.822 38.487 -0.001 0.000 0.959 43 N HN 0.200 nan 8.380 nan 0.000 0.448 44 G N -1.757 107.040 108.800 -0.004 0.000 2.233 44 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.270 44 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.270 44 G C 0.780 175.676 174.900 -0.006 0.000 1.011 44 G CA 0.823 45.919 45.100 -0.007 0.000 0.762 44 G HN 0.477 nan 8.290 nan 0.000 0.511 45 S N -0.465 115.232 115.700 -0.004 0.000 2.691 45 S HA 0.201 4.670 4.470 -0.000 0.000 0.241 45 S C 0.798 175.397 174.600 -0.002 0.000 1.077 45 S CA 0.722 58.920 58.200 -0.004 0.000 0.900 45 S CB 0.298 63.496 63.200 -0.003 0.000 0.805 45 S HN 0.857 nan 8.310 nan 0.000 0.529 46 E N 1.797 121.996 120.200 -0.001 0.000 2.175 46 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 46 E C -1.173 175.428 176.600 0.002 0.000 0.969 46 E CA -0.753 55.648 56.400 0.001 0.000 0.796 46 E CB 1.504 31.205 29.700 0.001 0.000 1.104 46 E HN -0.050 nan 8.360 nan 0.000 0.395 47 V N 4.696 124.613 119.914 0.004 0.000 2.465 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.279 47 V C 1.313 177.409 176.094 0.004 0.000 1.045 47 V CA -0.532 61.772 62.300 0.005 0.000 0.938 47 V CB 0.788 32.617 31.823 0.010 0.000 0.986 47 V HN 0.789 nan 8.190 nan 0.000 0.467 48 L N 4.649 125.874 121.223 0.003 0.000 2.023 48 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 48 L C 0.919 177.790 176.870 0.001 0.000 1.073 48 L CA 1.284 56.126 54.840 0.002 0.000 0.745 48 L CB -0.326 41.734 42.059 0.002 0.000 0.900 48 L HN 0.710 nan 8.230 nan 0.000 0.435 49 V N -3.758 116.157 119.914 0.001 0.000 3.105 49 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 49 V C -0.955 175.140 176.094 0.001 0.000 1.282 49 V CA -0.299 62.000 62.300 -0.001 0.000 1.065 49 V CB 1.595 33.416 31.823 -0.003 0.000 1.136 49 V HN 0.118 nan 8.190 nan 0.000 0.469 50 A N -0.469 122.349 122.820 -0.003 0.000 2.550 50 A HA 1.015 5.335 4.320 -0.000 0.000 0.295 50 A C -0.665 176.907 177.584 -0.020 0.000 1.001 50 A CA -0.228 51.806 52.037 -0.004 0.000 0.660 50 A CB 0.601 19.601 19.000 -0.001 0.000 1.308 50 A HN 2.812 nan 8.150 nan 0.000 0.426 51 A N 0.833 123.635 122.820 -0.030 0.000 2.458 51 A HA 0.709 5.029 4.320 -0.000 0.000 0.304 51 A C -0.530 177.004 177.584 -0.083 0.000 1.026 51 A CA 0.473 52.477 52.037 -0.055 0.000 1.021 51 A CB 0.113 19.091 19.000 -0.037 0.000 1.479 51 A HN 2.353 nan 8.150 nan 0.000 0.385 52 S N 0.508 116.111 115.700 -0.162 0.000 2.568 52 S HA 0.669 5.139 4.470 -0.000 0.000 0.293 52 S C 0.993 175.421 174.600 -0.286 0.000 1.089 52 S CA 0.025 58.059 58.200 -0.278 0.000 0.945 52 S CB 1.381 64.234 63.200 -0.578 0.000 1.077 52 S HN 1.663 nan 8.310 nan 0.000 0.485 53 T N -2.099 112.302 114.554 -0.255 0.000 3.052 53 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 53 T C 1.228 175.791 174.700 -0.229 0.000 1.147 53 T CA 0.994 63.011 62.100 -0.140 0.000 1.089 53 T CB -0.458 68.425 68.868 0.024 0.000 0.875 53 T HN 0.562 nan 8.240 nan 0.000 0.541 54 V N 1.084 120.677 119.914 -0.535 0.000 3.630 54 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 54 V C 0.175 176.092 176.094 -0.295 0.000 1.248 54 V CA 0.104 62.049 62.300 -0.592 0.000 1.170 54 V CB -0.802 30.547 31.823 -0.790 0.000 0.899 54 V HN 0.588 nan 8.190 nan 0.000 0.457 55 E N 0.299 120.373 120.200 -0.211 0.000 2.133 55 E HA 0.217 4.567 4.350 -0.000 0.000 0.274 55 E C 0.680 177.232 176.600 -0.079 0.000 0.930 55 E CA -0.383 55.940 56.400 -0.129 0.000 0.770 55 E CB 1.659 31.289 29.700 -0.117 0.000 1.104 55 E HN 0.119 nan 8.360 nan 0.000 0.403 56 K N 3.140 123.507 120.400 -0.055 0.000 2.030 56 K HA -0.348 3.972 4.320 -0.000 0.000 0.222 56 K C 1.847 178.431 176.600 -0.027 0.000 1.056 56 K CA 2.081 58.350 56.287 -0.030 0.000 0.957 56 K CB -0.295 32.192 32.500 -0.021 0.000 0.727 56 K HN 0.618 nan 8.250 nan 0.000 0.452 57 A N 1.061 123.863 122.820 -0.030 0.000 1.944 57 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 57 A C 2.169 179.738 177.584 -0.026 0.000 1.237 57 A CA 2.439 54.460 52.037 -0.026 0.000 0.668 57 A CB -0.729 18.254 19.000 -0.029 0.000 0.830 57 A HN 0.494 nan 8.150 nan 0.000 0.471 58 I N -1.391 119.158 120.570 -0.036 0.000 2.429 58 I HA -0.070 4.100 4.170 -0.000 0.000 0.247 58 I C 2.943 179.045 176.117 -0.025 0.000 1.099 58 I CA 0.708 61.988 61.300 -0.034 0.000 1.422 58 I CB -0.502 37.468 38.000 -0.050 0.000 1.112 58 I HN 0.331 nan 8.210 nan 0.000 0.430 59 A N 1.180 123.986 122.820 -0.024 0.000 1.903 59 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 59 A C 2.153 179.741 177.584 0.005 0.000 1.191 59 A CA 2.048 54.084 52.037 -0.003 0.000 0.638 59 A CB -0.739 18.268 19.000 0.010 0.000 0.823 59 A HN 0.485 nan 8.150 nan 0.000 0.451 60 E N -0.655 119.546 120.200 0.001 0.000 2.013 60 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 60 E C 2.058 178.661 176.600 0.005 0.000 1.018 60 E CA 1.330 57.733 56.400 0.004 0.000 0.834 60 E CB -0.360 29.339 29.700 -0.001 0.000 0.770 60 E HN 0.542 nan 8.360 nan 0.000 0.459 61 Q N -0.047 119.753 119.800 -0.001 0.000 2.449 61 Q HA -0.088 4.252 4.340 -0.000 0.000 0.214 61 Q C 0.330 176.330 176.000 0.001 0.000 0.986 61 Q CA 0.650 56.452 55.803 -0.001 0.000 0.893 61 Q CB -0.060 28.674 28.738 -0.006 0.000 0.940 61 Q HN 0.163 nan 8.270 nan 0.000 0.477 62 L N 0.842 122.067 121.223 0.003 0.000 2.325 62 L HA 0.134 4.474 4.340 -0.000 0.000 0.279 62 L C 1.386 178.273 176.870 0.028 0.000 1.054 62 L CA 0.271 55.115 54.840 0.007 0.000 0.804 62 L CB 1.370 43.425 42.059 -0.006 0.000 1.200 62 L HN 0.007 nan 8.230 nan 0.000 0.436 63 K N 3.223 123.647 120.400 0.041 0.000 1.975 63 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 63 K C -0.582 176.102 176.600 0.141 0.000 1.041 63 K CA 1.156 57.485 56.287 0.070 0.000 0.942 63 K CB 0.165 32.704 32.500 0.065 0.000 0.729 63 K HN 0.435 nan 8.250 nan 0.000 0.439 64 Y N 1.701 121.986 120.300 -0.024 0.000 2.373 64 Y HA 0.194 4.744 4.550 -0.000 0.000 0.336 64 Y C -1.204 174.671 175.900 -0.042 0.000 0.979 64 Y CA -1.389 56.690 58.100 -0.036 0.000 1.080 64 Y CB 1.270 39.706 38.460 -0.039 0.000 1.190 64 Y HN 0.216 nan 8.280 nan 0.000 0.446 65 T N 1.893 116.142 114.554 -0.508 0.000 2.829 65 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 65 T C 0.839 175.099 174.700 -0.734 0.000 0.970 65 T CA 0.425 62.233 62.100 -0.487 0.000 1.168 65 T CB 0.133 68.776 68.868 -0.375 0.000 0.911 65 T HN 1.805 nan 8.240 nan 0.000 0.535 66 G N 2.756 111.330 108.800 -0.378 0.000 2.401 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.283 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.283 66 G C 0.080 174.843 174.900 -0.229 0.000 1.117 66 G CA -0.035 44.888 45.100 -0.296 0.000 1.051 66 G HN 1.056 nan 8.290 nan 0.000 0.510 67 N N 0.101 118.724 118.700 -0.128 0.000 2.433 67 N HA 0.168 4.908 4.740 -0.000 0.000 0.270 67 N C 1.369 176.864 175.510 -0.024 0.000 1.354 67 N CA 0.171 53.214 53.050 -0.013 0.000 0.889 67 N CB -0.231 38.294 38.487 0.065 0.000 1.285 67 N HN 0.517 nan 8.380 nan 0.000 0.503 68 K N 0.308 120.676 120.400 -0.054 0.000 11.088 68 K HA -0.306 4.014 4.320 -0.000 0.000 0.518 68 K C 0.678 177.246 176.600 -0.053 0.000 0.411 68 K CA 2.650 58.901 56.287 -0.061 0.000 1.873 68 K CB -1.416 31.049 32.500 -0.059 0.000 0.794 68 K HN 0.431 nan 8.250 nan 0.000 1.246 69 D N 0.351 120.729 120.400 -0.037 0.000 2.311 69 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 69 D C 1.409 177.691 176.300 -0.029 0.000 0.972 69 D CA 1.620 55.602 54.000 -0.030 0.000 0.887 69 D CB -0.063 40.727 40.800 -0.018 0.000 0.915 69 D HN 0.481 nan 8.370 nan 0.000 0.497 70 A N 0.424 123.224 122.820 -0.034 0.000 1.956 70 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 70 A C 2.121 179.671 177.584 -0.057 0.000 1.188 70 A CA 0.659 52.671 52.037 -0.042 0.000 0.675 70 A CB -0.320 18.649 19.000 -0.052 0.000 0.845 70 A HN 0.316 nan 8.150 nan 0.000 0.455 71 A N -0.718 122.062 122.820 -0.067 0.000 2.648 71 A HA 0.645 4.965 4.320 -0.000 0.000 0.269 71 A C 1.239 178.792 177.584 -0.053 0.000 1.392 71 A CA 0.793 52.789 52.037 -0.068 0.000 1.019 71 A CB -0.791 18.158 19.000 -0.085 0.000 1.009 71 A HN 0.795 nan 8.150 nan 0.000 0.565 72 A N -0.687 122.107 122.820 -0.044 0.000 1.989 72 A HA 0.553 4.873 4.320 -0.000 0.000 0.201 72 A C 2.140 179.707 177.584 -0.027 0.000 1.720 72 A CA 0.977 52.991 52.037 -0.037 0.000 0.956 72 A CB -0.927 18.050 19.000 -0.038 0.000 1.094 72 A HN 1.044 nan 8.150 nan 0.000 0.561 73 A N 0.334 123.138 122.820 -0.027 0.000 2.032 73 A HA -0.046 4.274 4.320 -0.000 0.000 0.221 73 A C 2.073 179.642 177.584 -0.024 0.000 1.165 73 A CA 2.062 54.086 52.037 -0.022 0.000 0.645 73 A CB -1.065 17.921 19.000 -0.022 0.000 0.807 73 A HN 0.643 nan 8.150 nan 0.000 0.453 74 V N -0.274 119.622 119.914 -0.029 0.000 2.332 74 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 74 V C 2.714 178.799 176.094 -0.015 0.000 1.055 74 V CA 2.045 64.327 62.300 -0.030 0.000 1.038 74 V CB -1.682 30.122 31.823 -0.033 0.000 0.651 74 V HN 0.579 nan 8.190 nan 0.000 0.450 75 G N -0.884 107.910 108.800 -0.009 0.000 2.394 75 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 75 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 75 G C 1.622 176.520 174.900 -0.003 0.000 1.176 75 G CA 0.639 45.738 45.100 -0.002 0.000 0.786 75 G HN 0.416 nan 8.290 nan 0.000 0.533 76 K N 0.505 120.903 120.400 -0.004 0.000 2.218 76 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 76 K C 2.696 179.294 176.600 -0.004 0.000 1.046 76 K CA 1.100 57.386 56.287 -0.001 0.000 0.933 76 K CB -0.170 32.327 32.500 -0.005 0.000 0.728 76 K HN 0.281 nan 8.250 nan 0.000 0.454 77 A N 0.394 123.208 122.820 -0.010 0.000 1.832 77 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 77 A C 2.168 179.746 177.584 -0.011 0.000 1.204 77 A CA 1.357 53.386 52.037 -0.013 0.000 0.606 77 A CB -0.649 18.338 19.000 -0.022 0.000 0.849 77 A HN 0.103 nan 8.150 nan 0.000 0.445 78 V N 0.500 120.408 119.914 -0.011 0.000 2.453 78 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 78 V C 2.885 178.974 176.094 -0.008 0.000 1.068 78 V CA 1.820 64.115 62.300 -0.009 0.000 1.070 78 V CB -1.744 30.077 31.823 -0.003 0.000 0.664 78 V HN 0.622 nan 8.190 nan 0.000 0.461 79 A N 1.491 124.308 122.820 -0.005 0.000 1.829 79 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 79 A C 2.275 179.862 177.584 0.005 0.000 1.207 79 A CA 2.086 54.125 52.037 0.003 0.000 0.622 79 A CB -0.732 18.277 19.000 0.015 0.000 0.846 79 A HN 0.699 nan 8.150 nan 0.000 0.447 80 E N -0.562 119.641 120.200 0.005 0.000 2.097 80 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 80 E C 2.080 178.680 176.600 0.001 0.000 1.000 80 E CA 1.546 57.949 56.400 0.004 0.000 0.804 80 E CB -0.445 29.256 29.700 0.002 0.000 0.740 80 E HN 0.429 nan 8.360 nan 0.000 0.454 81 R N 1.699 122.197 120.500 -0.003 0.000 2.117 81 R HA -0.107 4.233 4.340 -0.000 0.000 0.243 81 R C 1.622 177.920 176.300 -0.003 0.000 1.143 81 R CA 1.728 57.825 56.100 -0.005 0.000 0.968 81 R CB -0.523 29.772 30.300 -0.009 0.000 0.863 81 R HN 0.267 nan 8.270 nan 0.000 0.444 82 A N -1.115 121.704 122.820 -0.002 0.000 2.684 82 A HA 0.321 4.641 4.320 -0.000 0.000 0.288 82 A C 0.832 178.419 177.584 0.005 0.000 1.337 82 A CA -0.279 51.758 52.037 -0.000 0.000 0.946 82 A CB 0.095 19.092 19.000 -0.005 0.000 1.093 82 A HN 0.314 nan 8.150 nan 0.000 0.543 83 L N -2.227 118.999 121.223 0.006 0.000 2.815 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.241 83 L C 1.734 178.609 176.870 0.008 0.000 1.047 83 L CA 1.100 55.946 54.840 0.010 0.000 0.939 83 L CB 0.215 42.282 42.059 0.013 0.000 1.490 83 L HN 0.416 nan 8.230 nan 0.000 0.510 84 E N -0.424 119.778 120.200 0.005 0.000 2.347 84 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 84 E C 1.308 177.910 176.600 0.003 0.000 1.008 84 E CA 0.683 57.085 56.400 0.003 0.000 0.852 84 E CB 0.296 29.997 29.700 0.001 0.000 0.783 84 E HN 0.078 nan 8.360 nan 0.000 0.505 85 K N -0.691 119.711 120.400 0.003 0.000 2.459 85 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 85 K C 1.096 177.699 176.600 0.005 0.000 1.030 85 K CA 0.787 57.076 56.287 0.003 0.000 1.026 85 K CB 0.579 33.080 32.500 0.002 0.000 0.809 85 K HN 0.299 nan 8.250 nan 0.000 0.504 86 G N 1.432 110.236 108.800 0.007 0.000 2.159 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 86 G C 0.166 175.072 174.900 0.011 0.000 0.977 86 G CA -0.223 44.882 45.100 0.008 0.000 0.652 86 G HN 0.158 nan 8.290 nan 0.000 0.531 87 I N 0.307 120.883 120.570 0.010 0.000 2.472 87 I HA 0.711 4.881 4.170 -0.000 0.000 0.290 87 I C 0.512 176.640 176.117 0.018 0.000 1.016 87 I CA -0.004 61.303 61.300 0.012 0.000 1.348 87 I CB 1.424 39.428 38.000 0.008 0.000 1.417 87 I HN 0.285 nan 8.210 nan 0.000 0.521 88 K N 2.717 123.131 120.400 0.024 0.000 2.658 88 K HA 0.211 4.531 4.320 -0.000 0.000 0.293 88 K C -1.606 175.023 176.600 0.047 0.000 1.026 88 K CA -0.681 55.628 56.287 0.037 0.000 0.871 88 K CB 1.039 33.561 32.500 0.037 0.000 1.524 88 K HN 0.473 nan 8.250 nan 0.000 0.400 89 D N 0.826 121.269 120.400 0.073 0.000 3.908 89 D HA -0.139 4.501 4.640 -0.000 0.000 0.237 89 D C -1.057 175.292 176.300 0.081 0.000 1.091 89 D CA 1.362 55.414 54.000 0.088 0.000 1.147 89 D CB -0.364 40.473 40.800 0.062 0.000 0.857 89 D HN 0.461 nan 8.370 nan 0.000 0.410 90 V N -0.665 119.311 119.914 0.104 0.000 3.156 90 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 90 V C 0.235 176.399 176.094 0.117 0.000 1.208 90 V CA -0.644 61.696 62.300 0.066 0.000 1.063 90 V CB 2.391 34.212 31.823 -0.004 0.000 1.098 90 V HN 0.274 nan 8.190 nan 0.000 0.452 91 S N 0.811 116.562 115.700 0.085 0.000 2.501 91 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 91 S C -1.016 173.669 174.600 0.141 0.000 1.096 91 S CA -0.177 58.109 58.200 0.143 0.000 1.063 91 S CB 1.310 64.567 63.200 0.096 0.000 1.042 91 S HN 0.739 nan 8.310 nan 0.000 0.494 92 F N 2.694 122.679 119.950 0.058 0.000 2.404 92 F HA 0.485 5.012 4.527 -0.000 0.000 0.339 92 F C -0.175 175.669 175.800 0.073 0.000 1.105 92 F CA -1.157 56.854 58.000 0.019 0.000 1.087 92 F CB 1.074 40.184 39.000 0.183 0.000 1.143 92 F HN 0.459 nan 8.300 nan 0.000 0.491 93 D N 4.912 124.940 120.400 -0.620 0.000 2.408 93 D HA 0.184 4.824 4.640 -0.000 0.000 0.261 93 D C 0.710 176.636 176.300 -0.624 0.000 1.190 93 D CA -0.558 53.183 54.000 -0.431 0.000 0.910 93 D CB 0.571 41.243 40.800 -0.214 0.000 1.097 93 D HN 0.683 nan 8.370 nan 0.000 0.522 94 R N 1.484 121.690 120.500 -0.491 0.000 2.397 94 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 94 R C 0.170 176.517 176.300 0.079 0.000 1.102 94 R CA 0.282 56.289 56.100 -0.155 0.000 1.040 94 R CB -0.653 29.778 30.300 0.219 0.000 0.844 94 R HN 0.163 nan 8.270 nan 0.000 0.478 95 S N 0.292 115.974 115.700 -0.029 0.000 3.410 95 S HA -0.181 4.289 4.470 -0.000 0.000 0.369 95 S C 1.236 175.772 174.600 -0.106 0.000 0.961 95 S CA 0.828 59.027 58.200 -0.001 0.000 1.248 95 S CB -1.700 61.557 63.200 0.096 0.000 0.914 95 S HN 0.993 nan 8.310 nan 0.000 0.497 96 G N -0.543 108.194 108.800 -0.105 0.000 2.267 96 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 96 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 96 G C -0.013 174.764 174.900 -0.205 0.000 0.998 96 G CA 0.154 45.135 45.100 -0.200 0.000 0.620 96 G HN 0.650 nan 8.290 nan 0.000 0.529 97 F N 2.467 122.451 119.950 0.056 0.000 2.466 97 F HA 0.399 4.926 4.527 0.000 0.000 0.363 97 F C 1.209 177.089 175.800 0.133 0.000 1.109 97 F CA -0.454 57.598 58.000 0.086 0.000 1.161 97 F CB 0.878 39.930 39.000 0.088 0.000 1.117 97 F HN -0.005 nan 8.300 nan 0.000 0.539 98 Q N 3.996 123.956 119.800 0.267 0.000 2.413 98 Q HA -0.192 4.148 4.340 -0.000 0.000 0.298 98 Q C -0.456 175.744 176.000 0.333 0.000 1.186 98 Q CA 0.215 56.163 55.803 0.242 0.000 1.014 98 Q CB -0.303 28.528 28.738 0.156 0.000 1.130 98 Q HN 0.623 nan 8.270 nan 0.000 0.410 99 Y N 5.743 126.182 120.300 0.232 0.000 2.816 99 Y HA -0.191 4.359 4.550 -0.000 0.000 0.373 99 Y C 0.934 176.987 175.900 0.256 0.000 1.341 99 Y CA 1.446 59.698 58.100 0.254 0.000 1.821 99 Y CB -0.288 38.320 38.460 0.246 0.000 1.349 99 Y HN 0.673 nan 8.280 nan 0.000 0.479 100 H N 1.576 120.604 119.070 -0.070 0.000 2.122 100 H HA 0.100 4.656 4.556 -0.000 0.000 0.141 100 H C 0.957 176.230 175.328 -0.093 0.000 0.900 100 H CA 0.809 56.816 56.048 -0.068 0.000 0.616 100 H CB -0.205 29.582 29.762 0.042 0.000 0.582 100 H HN 0.654 nan 8.280 nan 0.000 0.369 101 G N 1.681 110.342 108.800 -0.231 0.000 3.348 101 G HA2 0.142 4.102 3.960 -0.000 0.000 0.180 101 G HA3 0.142 4.102 3.960 -0.000 0.000 0.180 101 G C 1.246 176.025 174.900 -0.201 0.000 1.915 101 G CA 0.024 44.951 45.100 -0.288 0.000 0.937 101 G HN 0.197 nan 8.290 nan 0.000 0.564 102 R N -0.290 120.140 120.500 -0.116 0.000 2.075 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 102 R C 2.557 178.801 176.300 -0.093 0.000 1.126 102 R CA 1.196 57.231 56.100 -0.108 0.000 0.963 102 R CB -0.934 29.304 30.300 -0.104 0.000 0.858 102 R HN 0.253 nan 8.270 nan 0.000 0.435 103 V N 1.772 121.653 119.914 -0.055 0.000 2.407 103 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 103 V C 2.669 178.733 176.094 -0.051 0.000 1.055 103 V CA 1.651 63.992 62.300 0.068 0.000 1.049 103 V CB -0.641 31.298 31.823 0.194 0.000 0.662 103 V HN 0.326 nan 8.190 nan 0.000 0.455 104 Q N 0.535 120.152 119.800 -0.305 0.000 2.061 104 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 104 Q C 1.449 177.200 176.000 -0.414 0.000 0.984 104 Q CA 1.885 57.235 55.803 -0.755 0.000 0.846 104 Q CB -0.267 28.092 28.738 -0.632 0.000 0.902 104 Q HN 0.656 nan 8.270 nan 0.000 0.421 105 A N -0.203 122.471 122.820 -0.244 0.000 2.251 105 A HA 0.323 4.643 4.320 -0.000 0.000 0.278 105 A C 1.339 178.862 177.584 -0.102 0.000 1.206 105 A CA 0.414 52.361 52.037 -0.150 0.000 0.822 105 A CB -0.051 18.876 19.000 -0.121 0.000 1.187 105 A HN 0.783 nan 8.150 nan 0.000 0.504 106 L N -3.811 117.374 121.223 -0.065 0.000 4.252 106 L HA -0.323 4.017 4.340 -0.000 0.000 0.370 106 L C 1.663 178.511 176.870 -0.037 0.000 0.743 106 L CA 3.598 58.417 54.840 -0.036 0.000 2.767 106 L CB -2.159 39.892 42.059 -0.014 0.000 0.809 106 L HN 1.496 nan 8.230 nan 0.000 0.696 107 A N -0.570 122.196 122.820 -0.091 0.000 1.898 107 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 107 A C 1.860 179.504 177.584 0.100 0.000 1.181 107 A CA 1.862 53.843 52.037 -0.094 0.000 0.620 107 A CB -0.802 18.019 19.000 -0.299 0.000 0.819 107 A HN 0.787 nan 8.150 nan 0.000 0.442 108 D N -0.074 120.325 120.400 -0.002 0.000 2.224 108 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 108 D C 2.142 178.448 176.300 0.010 0.000 0.965 108 D CA 1.157 55.150 54.000 -0.012 0.000 0.852 108 D CB -0.243 40.532 40.800 -0.042 0.000 0.947 108 D HN 0.429 nan 8.370 nan 0.000 0.494 109 A N 1.238 124.062 122.820 0.006 0.000 1.855 109 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 109 A C 2.318 179.923 177.584 0.035 0.000 1.191 109 A CA 1.959 54.001 52.037 0.008 0.000 0.613 109 A CB -0.691 18.305 19.000 -0.007 0.000 0.829 109 A HN 0.218 nan 8.150 nan 0.000 0.442 110 A N -0.618 122.237 122.820 0.058 0.000 1.969 110 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 110 A C 2.162 179.849 177.584 0.173 0.000 1.169 110 A CA 1.858 53.943 52.037 0.080 0.000 0.635 110 A CB -0.402 18.609 19.000 0.019 0.000 0.810 110 A HN 0.509 nan 8.150 nan 0.000 0.445 111 R N -0.196 120.450 120.500 0.243 0.000 2.061 111 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 111 R C 2.188 178.525 176.300 0.061 0.000 1.140 111 R CA 1.678 57.880 56.100 0.170 0.000 0.940 111 R CB -0.320 29.967 30.300 -0.022 0.000 0.839 111 R HN 0.455 nan 8.270 nan 0.000 0.429 112 E N 0.018 120.236 120.200 0.031 0.000 2.110 112 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 112 E C 1.761 178.374 176.600 0.021 0.000 0.988 112 E CA 1.291 57.699 56.400 0.012 0.000 0.804 112 E CB -0.153 29.547 29.700 0.001 0.000 0.745 112 E HN 0.458 nan 8.360 nan 0.000 0.458 113 A N -0.347 122.492 122.820 0.031 0.000 2.024 113 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 113 A C 1.891 179.494 177.584 0.031 0.000 1.164 113 A CA 2.266 54.319 52.037 0.027 0.000 0.643 113 A CB -0.201 18.815 19.000 0.027 0.000 0.806 113 A HN 0.427 nan 8.150 nan 0.000 0.451 114 G N -3.004 105.824 108.800 0.047 0.000 3.110 114 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.205 114 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.205 114 G C -0.002 174.942 174.900 0.074 0.000 1.019 114 G CA -0.075 45.053 45.100 0.047 0.000 0.826 114 G HN 0.294 nan 8.290 nan 0.000 0.481 115 L N 1.440 122.725 121.223 0.104 0.000 2.593 115 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 115 L C 0.423 177.431 176.870 0.230 0.000 1.243 115 L CA 0.912 55.843 54.840 0.151 0.000 0.890 115 L CB 0.698 42.847 42.059 0.151 0.000 1.134 115 L HN 0.393 nan 8.230 nan 0.000 0.502 116 Q N 4.962 124.882 119.800 0.200 0.000 2.390 116 Q HA 0.554 4.894 4.340 -0.000 0.000 0.249 116 Q C -0.729 175.458 176.000 0.311 0.000 0.996 116 Q CA 0.088 56.001 55.803 0.183 0.000 0.899 116 Q CB 0.688 29.488 28.738 0.104 0.000 1.216 116 Q HN 0.412 nan 8.270 nan 0.000 0.465 117 F N 0.000 119.956 119.950 0.010 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.011 58.000 0.019 0.000 1.383 117 F CB 0.000 39.026 39.000 0.043 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574