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 3ofc_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 0.000 176.303 176.300 0.005 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 K N -0.711 119.689 120.400 -0.000 0.000 1.787 3 K HA -0.115 4.205 4.320 0.000 0.000 0.147 3 K C 1.453 178.046 176.600 -0.011 0.000 2.588 3 K CA 0.613 56.901 56.287 0.002 0.000 1.184 3 K CB -0.190 32.321 32.500 0.019 0.000 2.861 3 K HN 0.050 nan 8.250 nan 0.000 0.341 4 K N 2.247 122.647 120.400 -0.001 0.000 2.001 4 K HA 0.092 4.412 4.320 0.000 0.000 0.208 4 K C 1.892 178.474 176.600 -0.030 0.000 1.048 4 K CA 2.694 58.977 56.287 -0.008 0.000 0.932 4 K CB -0.369 32.139 32.500 0.015 0.000 0.715 4 K HN 0.373 nan 8.250 nan 0.000 0.437 5 S N 0.937 116.625 115.700 -0.020 0.000 2.359 5 S HA -0.232 4.238 4.470 0.000 0.000 0.223 5 S C 2.202 176.781 174.600 -0.035 0.000 1.039 5 S CA 1.405 59.591 58.200 -0.024 0.000 1.042 5 S CB -0.954 62.237 63.200 -0.015 0.000 0.915 5 S HN 0.532 nan 8.310 nan 0.000 0.439 6 A N 1.972 124.772 122.820 -0.033 0.000 1.908 6 A HA -0.179 4.141 4.320 0.000 0.000 0.218 6 A C 2.162 179.708 177.584 -0.064 0.000 1.181 6 A CA 1.877 53.891 52.037 -0.038 0.000 0.627 6 A CB -0.677 18.307 19.000 -0.028 0.000 0.818 6 A HN 0.476 nan 8.150 nan 0.000 0.445 7 R N -0.349 120.092 120.500 -0.097 0.000 2.152 7 R HA -0.060 4.280 4.340 0.000 0.000 0.232 7 R C 1.804 178.013 176.300 -0.152 0.000 1.117 7 R CA 1.483 57.476 56.100 -0.178 0.000 0.981 7 R CB -0.364 29.752 30.300 -0.306 0.000 0.870 7 R HN 0.591 nan 8.270 nan 0.000 0.451 8 I N 0.764 121.275 120.570 -0.097 0.000 2.193 8 I HA -0.246 3.924 4.170 0.000 0.000 0.240 8 I C 2.492 178.578 176.117 -0.051 0.000 1.084 8 I CA 1.422 62.681 61.300 -0.069 0.000 1.365 8 I CB -0.293 37.679 38.000 -0.046 0.000 1.064 8 I HN 0.206 nan 8.210 nan 0.000 0.410 9 R N 1.178 121.653 120.500 -0.041 0.000 2.120 9 R HA -0.132 4.208 4.340 0.000 0.000 0.234 9 R C 2.243 178.526 176.300 -0.028 0.000 1.123 9 R CA 1.186 57.269 56.100 -0.029 0.000 0.975 9 R CB -0.728 29.559 30.300 -0.021 0.000 0.866 9 R HN 0.167 nan 8.270 nan 0.000 0.446 10 R N 0.278 120.756 120.500 -0.038 0.000 2.117 10 R HA -0.125 4.215 4.340 0.000 0.000 0.243 10 R C 2.135 178.419 176.300 -0.027 0.000 1.143 10 R CA 1.852 57.933 56.100 -0.033 0.000 0.968 10 R CB -0.326 29.943 30.300 -0.051 0.000 0.863 10 R HN 0.475 nan 8.270 nan 0.000 0.444 11 A N -0.746 122.048 122.820 -0.042 0.000 1.935 11 A HA -0.043 4.277 4.320 0.000 0.000 0.214 11 A C 2.060 179.635 177.584 -0.015 0.000 1.178 11 A CA 1.388 53.408 52.037 -0.029 0.000 0.640 11 A CB -0.567 18.404 19.000 -0.048 0.000 0.825 11 A HN 0.308 nan 8.150 nan 0.000 0.447 12 T N -0.229 114.313 114.554 -0.020 0.000 2.624 12 T HA -0.283 4.067 4.350 0.000 0.000 0.266 12 T C 2.089 176.784 174.700 -0.007 0.000 1.050 12 T CA 2.101 64.192 62.100 -0.014 0.000 1.163 12 T CB -0.305 68.554 68.868 -0.015 0.000 0.861 12 T HN 0.558 nan 8.240 nan 0.000 0.443 13 R N 0.511 121.009 120.500 -0.004 0.000 2.073 13 R HA -0.034 4.306 4.340 0.000 0.000 0.234 13 R C 2.618 178.921 176.300 0.005 0.000 1.134 13 R CA 1.507 57.608 56.100 0.001 0.000 0.952 13 R CB -0.461 29.841 30.300 0.003 0.000 0.850 13 R HN 0.400 nan 8.270 nan 0.000 0.433 14 A N 0.915 123.741 122.820 0.010 0.000 1.969 14 A HA -0.084 4.236 4.320 0.000 0.000 0.218 14 A C 2.119 179.710 177.584 0.012 0.000 1.169 14 A CA 0.828 52.876 52.037 0.017 0.000 0.635 14 A CB -0.356 18.663 19.000 0.031 0.000 0.810 14 A HN 0.281 nan 8.150 nan 0.000 0.445 15 R N -0.947 119.556 120.500 0.004 0.000 2.073 15 R HA -0.117 4.223 4.340 0.000 0.000 0.234 15 R C 2.379 178.677 176.300 -0.004 0.000 1.134 15 R CA 1.594 57.692 56.100 -0.003 0.000 0.952 15 R CB -0.296 29.998 30.300 -0.010 0.000 0.850 15 R HN 0.345 nan 8.270 nan 0.000 0.433 16 R N 1.169 121.667 120.500 -0.003 0.000 2.091 16 R HA -0.056 4.284 4.340 0.000 0.000 0.238 16 R C 1.842 178.142 176.300 0.000 0.000 1.136 16 R CA 1.345 57.444 56.100 -0.003 0.000 0.959 16 R CB -0.197 30.101 30.300 -0.003 0.000 0.856 16 R HN -0.100 nan 8.270 nan 0.000 0.437 17 K N -0.019 120.384 120.400 0.004 0.000 2.555 17 K HA -0.010 4.310 4.320 0.000 0.000 0.193 17 K C 0.670 177.274 176.600 0.008 0.000 1.032 17 K CA 0.382 56.672 56.287 0.006 0.000 1.004 17 K CB 0.122 32.627 32.500 0.009 0.000 0.804 17 K HN 0.119 nan 8.250 nan 0.000 0.496 18 L N -0.169 121.057 121.223 0.005 0.000 2.609 18 L HA 0.121 4.461 4.340 0.000 0.000 0.230 18 L C 2.139 179.009 176.870 -0.001 0.000 1.087 18 L CA 0.922 55.765 54.840 0.005 0.000 0.874 18 L CB 0.081 42.142 42.059 0.002 0.000 1.114 18 L HN 0.110 nan 8.230 nan 0.000 0.488 19 Q N -0.554 119.244 119.800 -0.003 0.000 2.089 19 Q HA -0.179 4.161 4.340 0.000 0.000 0.195 19 Q C 1.871 177.869 176.000 -0.002 0.000 0.963 19 Q CA 1.235 57.035 55.803 -0.005 0.000 0.834 19 Q CB 0.190 28.924 28.738 -0.007 0.000 0.906 19 Q HN 0.455 nan 8.270 nan 0.000 0.452 20 E N 0.305 120.505 120.200 -0.001 0.000 2.130 20 E HA -0.188 4.162 4.350 0.000 0.000 0.196 20 E C 1.610 178.211 176.600 0.002 0.000 0.998 20 E CA 1.049 57.450 56.400 0.001 0.000 0.806 20 E CB -0.031 29.670 29.700 0.002 0.000 0.738 20 E HN 0.360 nan 8.360 nan 0.000 0.459 21 L N -0.203 121.023 121.223 0.004 0.000 2.591 21 L HA 0.147 4.487 4.340 0.000 0.000 0.228 21 L C 0.525 177.398 176.870 0.006 0.000 1.133 21 L CA 0.105 54.949 54.840 0.007 0.000 0.880 21 L CB -0.094 41.971 42.059 0.010 0.000 1.033 21 L HN 0.282 nan 8.230 nan 0.000 0.450 22 G N 1.334 110.135 108.800 0.002 0.000 2.292 22 G HA2 -0.048 3.912 3.960 0.000 0.000 0.221 22 G HA3 -0.048 3.912 3.960 0.000 0.000 0.221 22 G C -0.197 174.704 174.900 0.003 0.000 0.657 22 G CA 0.293 45.394 45.100 0.001 0.000 1.036 22 G HN 0.582 nan 8.290 nan 0.000 0.309 23 A N 2.289 125.108 122.820 -0.001 0.000 2.513 23 A HA 0.951 5.271 4.320 0.000 0.000 0.296 23 A C 0.201 177.779 177.584 -0.009 0.000 1.052 23 A CA 0.276 52.313 52.037 -0.000 0.000 0.714 23 A CB 0.969 19.972 19.000 0.005 0.000 1.279 23 A HN 2.203 nan 8.150 nan 0.000 0.397 24 T N 0.386 114.934 114.554 -0.009 0.000 2.867 24 T HA 0.468 4.818 4.350 0.000 0.000 0.297 24 T C 0.135 174.814 174.700 -0.035 0.000 0.989 24 T CA -0.166 61.922 62.100 -0.021 0.000 1.159 24 T CB -0.057 68.802 68.868 -0.015 0.000 0.928 24 T HN 0.995 nan 8.240 nan 0.000 0.538 25 R N 2.914 123.381 120.500 -0.055 0.000 2.513 25 R HA 0.549 4.889 4.340 0.000 0.000 0.301 25 R C -0.981 175.239 176.300 -0.134 0.000 0.968 25 R CA -1.263 54.785 56.100 -0.087 0.000 0.872 25 R CB 0.992 31.249 30.300 -0.072 0.000 1.177 25 R HN 0.534 nan 8.270 nan 0.000 0.444 26 L N 4.279 125.378 121.223 -0.206 0.000 2.433 26 L HA 0.201 4.541 4.340 0.000 0.000 0.284 26 L C -1.102 175.548 176.870 -0.366 0.000 1.120 26 L CA -0.072 54.610 54.840 -0.264 0.000 0.879 26 L CB 0.910 42.761 42.059 -0.346 0.000 1.232 26 L HN 0.527 nan 8.230 nan 0.000 0.454 27 V N 6.599 126.367 119.914 -0.244 0.000 2.333 27 V HA 0.325 4.445 4.120 0.000 0.000 0.274 27 V C 0.217 176.208 176.094 -0.171 0.000 1.028 27 V CA -0.538 61.625 62.300 -0.228 0.000 0.851 27 V CB 1.296 33.051 31.823 -0.115 0.000 1.000 27 V HN 0.622 nan 8.190 nan 0.000 0.456 28 V N 5.639 125.411 119.914 -0.237 0.000 2.644 28 V HA 0.592 4.712 4.120 0.000 0.000 0.295 28 V C -0.456 175.707 176.094 0.116 0.000 1.053 28 V CA -0.081 62.183 62.300 -0.060 0.000 0.987 28 V CB 1.492 33.269 31.823 -0.077 0.000 1.006 28 V HN 0.982 nan 8.190 nan 0.000 0.472 29 H N 6.531 125.641 119.070 0.067 0.000 2.806 29 H HA 0.542 5.098 4.556 0.000 0.000 0.367 29 H C -1.423 173.936 175.328 0.052 0.000 1.136 29 H CA -0.876 55.248 56.048 0.126 0.000 1.178 29 H CB 1.995 31.807 29.762 0.084 0.000 1.718 29 H HN 0.870 nan 8.280 nan 0.000 0.540 30 R N 3.107 122.986 120.500 -1.034 0.000 2.686 30 R HA 0.450 4.790 4.340 0.000 0.000 0.286 30 R C -1.257 174.726 176.300 -0.528 0.000 0.969 30 R CA -0.491 55.164 56.100 -0.742 0.000 0.898 30 R CB 2.339 32.011 30.300 -1.046 0.000 1.183 30 R HN 0.719 nan 8.270 nan 0.000 0.456 31 T N 2.648 117.146 114.554 -0.094 0.000 2.896 31 T HA 0.374 4.724 4.350 0.000 0.000 0.297 31 T C -2.081 172.633 174.700 0.023 0.000 1.108 31 T CA -1.951 60.195 62.100 0.076 0.000 1.004 31 T CB 1.746 70.800 68.868 0.310 0.000 1.159 31 T HN 0.377 nan 8.240 nan 0.000 0.499 32 P HA -0.094 nan 4.420 nan 0.000 0.216 32 P C 1.139 178.431 177.300 -0.014 0.000 1.157 32 P CA 1.249 64.373 63.100 0.040 0.000 0.880 32 P CB 0.194 31.941 31.700 0.077 0.000 0.791 33 R N -2.304 118.190 120.500 -0.010 0.000 2.290 33 R HA 0.090 4.430 4.340 0.000 0.000 0.197 33 R C -0.084 175.916 176.300 -0.500 0.000 0.913 33 R CA 0.368 56.358 56.100 -0.182 0.000 1.040 33 R CB 0.151 30.447 30.300 -0.006 0.000 0.992 33 R HN 0.287 nan 8.270 nan 0.000 0.500 34 H N -1.392 117.568 119.070 -0.183 0.000 3.017 34 H HA 0.426 4.982 4.556 0.000 0.000 0.346 34 H C -1.673 173.460 175.328 -0.326 0.000 1.286 34 H CA -0.634 55.221 56.048 -0.321 0.000 1.120 34 H CB 2.164 31.689 29.762 -0.395 0.000 1.860 34 H HN -0.017 nan 8.280 nan 0.000 0.542 35 I N 2.030 122.398 120.570 -0.337 0.000 2.647 35 I HA 0.419 4.589 4.170 0.000 0.000 0.295 35 I C -1.464 174.450 176.117 -0.338 0.000 1.078 35 I CA -0.595 60.567 61.300 -0.230 0.000 1.048 35 I CB 1.307 39.213 38.000 -0.157 0.000 1.239 35 I HN 0.607 nan 8.210 nan 0.000 0.421 36 Y N 5.151 125.472 120.300 0.035 0.000 2.598 36 Y HA 0.857 5.407 4.550 0.000 0.000 0.340 36 Y C -0.049 175.863 175.900 0.019 0.000 1.038 36 Y CA -1.119 57.005 58.100 0.040 0.000 1.100 36 Y CB 1.975 40.474 38.460 0.065 0.000 1.281 36 Y HN 0.566 nan 8.280 nan 0.000 0.488 37 A N 1.493 124.418 122.820 0.174 0.000 2.459 37 A HA 0.695 5.015 4.320 0.000 0.000 0.296 37 A C -1.758 175.854 177.584 0.046 0.000 1.039 37 A CA -0.836 51.246 52.037 0.075 0.000 0.698 37 A CB 1.424 20.454 19.000 0.051 0.000 1.261 37 A HN 0.723 nan 8.150 nan 0.000 0.405 38 Q N 1.410 121.210 119.800 -0.001 0.000 2.263 38 Q HA 0.615 4.955 4.340 0.000 0.000 0.262 38 Q C -1.450 174.519 176.000 -0.051 0.000 0.984 38 Q CA -0.873 54.920 55.803 -0.017 0.000 0.813 38 Q CB 2.153 30.881 28.738 -0.016 0.000 1.299 38 Q HN 0.362 nan 8.270 nan 0.000 0.428 39 V N 4.641 124.529 119.914 -0.044 0.000 2.432 39 V HA 0.370 4.490 4.120 0.000 0.000 0.271 39 V C -0.231 175.837 176.094 -0.044 0.000 1.046 39 V CA -0.081 62.186 62.300 -0.056 0.000 0.945 39 V CB 0.753 32.550 31.823 -0.043 0.000 0.992 39 V HN 0.701 nan 8.190 nan 0.000 0.471 40 I N 4.534 125.073 120.570 -0.051 0.000 2.433 40 I HA 0.544 4.714 4.170 0.000 0.000 0.292 40 I C 0.557 176.654 176.117 -0.033 0.000 1.001 40 I CA -0.743 60.533 61.300 -0.041 0.000 1.119 40 I CB 1.872 39.844 38.000 -0.045 0.000 1.289 40 I HN 0.625 nan 8.210 nan 0.000 0.438 41 A N 7.551 130.356 122.820 -0.025 0.000 2.511 41 A HA 0.255 4.575 4.320 0.000 0.000 0.242 41 A C -1.664 175.908 177.584 -0.020 0.000 1.069 41 A CA -0.820 51.206 52.037 -0.019 0.000 0.763 41 A CB -0.236 18.755 19.000 -0.016 0.000 1.001 41 A HN 0.574 nan 8.150 nan 0.000 0.498 42 P HA -0.222 nan 4.420 nan 0.000 0.217 42 P C 0.939 178.230 177.300 -0.014 0.000 1.148 42 P CA 1.813 64.904 63.100 -0.015 0.000 0.834 42 P CB -0.167 31.528 31.700 -0.009 0.000 0.783 43 N N -1.020 117.672 118.700 -0.013 0.000 2.635 43 N HA -0.071 4.669 4.740 0.000 0.000 0.191 43 N C 1.382 176.882 175.510 -0.016 0.000 1.155 43 N CA 1.500 54.542 53.050 -0.013 0.000 0.927 43 N CB -1.341 37.139 38.487 -0.012 0.000 0.976 43 N HN 0.239 nan 8.380 nan 0.000 0.448 44 G N -1.688 107.100 108.800 -0.020 0.000 2.304 44 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 44 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 44 G C 1.150 176.034 174.900 -0.026 0.000 1.014 44 G CA 0.556 45.642 45.100 -0.023 0.000 0.619 44 G HN 0.452 nan 8.290 nan 0.000 0.525 45 S N 0.413 116.099 115.700 -0.023 0.000 2.512 45 S HA 0.302 4.772 4.470 0.000 0.000 0.216 45 S C 0.479 175.064 174.600 -0.024 0.000 1.006 45 S CA 0.762 58.948 58.200 -0.024 0.000 0.915 45 S CB 0.383 63.571 63.200 -0.020 0.000 0.824 45 S HN 0.925 nan 8.310 nan 0.000 0.497 46 E N 1.255 121.442 120.200 -0.022 0.000 2.246 46 E HA 0.496 4.846 4.350 0.000 0.000 0.266 46 E C -0.744 175.843 176.600 -0.022 0.000 0.880 46 E CA -1.005 55.382 56.400 -0.021 0.000 0.762 46 E CB 1.837 31.527 29.700 -0.017 0.000 1.180 46 E HN 0.039 nan 8.360 nan 0.000 0.416 47 V N 2.653 122.553 119.914 -0.023 0.000 2.407 47 V HA 0.269 4.389 4.120 0.000 0.000 0.278 47 V C 1.028 177.112 176.094 -0.017 0.000 1.037 47 V CA -0.621 61.665 62.300 -0.023 0.000 0.900 47 V CB 0.640 32.448 31.823 -0.025 0.000 0.983 47 V HN 0.871 nan 8.190 nan 0.000 0.459 48 L N 4.179 125.393 121.223 -0.016 0.000 2.022 48 L HA 0.201 4.541 4.340 0.000 0.000 0.204 48 L C 0.673 177.539 176.870 -0.008 0.000 1.076 48 L CA 1.000 55.834 54.840 -0.011 0.000 0.749 48 L CB -0.266 41.787 42.059 -0.010 0.000 0.903 48 L HN 0.541 nan 8.230 nan 0.000 0.439 49 V N -1.166 118.743 119.914 -0.008 0.000 3.001 49 V HA 0.839 4.959 4.120 0.000 0.000 0.314 49 V C -0.566 175.526 176.094 -0.003 0.000 1.099 49 V CA -0.530 61.769 62.300 -0.003 0.000 0.989 49 V CB 1.916 33.740 31.823 0.001 0.000 1.040 49 V HN 0.336 nan 8.190 nan 0.000 0.434 50 A N 1.992 124.815 122.820 0.005 0.000 2.610 50 A HA 1.054 5.374 4.320 0.000 0.000 0.291 50 A C -1.047 176.550 177.584 0.022 0.000 1.086 50 A CA -0.171 51.874 52.037 0.014 0.000 0.677 50 A CB 2.006 21.014 19.000 0.013 0.000 1.278 50 A HN 2.244 nan 8.150 nan 0.000 0.414 51 A N 0.270 123.112 122.820 0.036 0.000 2.562 51 A HA 0.742 5.062 4.320 0.000 0.000 0.305 51 A C -0.488 177.118 177.584 0.036 0.000 1.059 51 A CA 0.409 52.464 52.037 0.031 0.000 0.835 51 A CB 0.263 19.276 19.000 0.022 0.000 1.299 51 A HN 2.510 nan 8.150 nan 0.000 0.392 52 S N 0.037 115.746 115.700 0.014 0.000 2.794 52 S HA 0.789 5.259 4.470 0.000 0.000 0.299 52 S C 0.482 175.025 174.600 -0.094 0.000 1.179 52 S CA 0.173 58.341 58.200 -0.053 0.000 0.838 52 S CB 1.287 64.478 63.200 -0.014 0.000 1.206 52 S HN 1.832 nan 8.310 nan 0.000 0.523 53 T N -2.360 112.090 114.554 -0.174 0.000 3.145 53 T HA 0.225 4.575 4.350 0.000 0.000 0.255 53 T C 0.832 175.559 174.700 0.045 0.000 1.039 53 T CA 0.359 62.424 62.100 -0.059 0.000 0.928 53 T CB 0.060 68.881 68.868 -0.078 0.000 1.029 53 T HN 0.683 nan 8.240 nan 0.000 0.554 54 V N 0.701 120.543 119.914 -0.120 0.000 3.542 54 V HA 0.345 4.465 4.120 0.000 0.000 0.296 54 V C 0.101 176.160 176.094 -0.059 0.000 1.364 54 V CA -0.287 61.904 62.300 -0.181 0.000 1.118 54 V CB -0.340 31.288 31.823 -0.325 0.000 0.972 54 V HN 0.505 nan 8.190 nan 0.000 0.430 55 E N 0.666 120.848 120.200 -0.030 0.000 2.146 55 E HA 0.229 4.579 4.350 0.000 0.000 0.282 55 E C 0.578 177.176 176.600 -0.003 0.000 0.989 55 E CA -0.369 56.024 56.400 -0.011 0.000 0.799 55 E CB 1.500 31.197 29.700 -0.006 0.000 1.088 55 E HN 0.425 nan 8.360 nan 0.000 0.397 56 K N 2.082 122.482 120.400 0.001 0.000 2.023 56 K HA -0.347 3.973 4.320 0.000 0.000 0.227 56 K C 1.980 178.581 176.600 0.002 0.000 1.054 56 K CA 1.970 58.260 56.287 0.005 0.000 0.977 56 K CB -0.532 31.971 32.500 0.004 0.000 0.733 56 K HN 0.496 nan 8.250 nan 0.000 0.451 57 A N 1.944 124.764 122.820 0.001 0.000 1.859 57 A HA -0.163 4.157 4.320 0.000 0.000 0.217 57 A C 2.050 179.632 177.584 -0.004 0.000 1.198 57 A CA 1.916 53.953 52.037 -0.000 0.000 0.629 57 A CB -1.007 17.993 19.000 0.000 0.000 0.830 57 A HN 0.397 nan 8.150 nan 0.000 0.446 58 I N -1.119 119.448 120.570 -0.006 0.000 3.518 58 I HA 0.146 4.316 4.170 0.000 0.000 0.305 58 I C 1.169 177.274 176.117 -0.019 0.000 1.204 58 I CA 0.621 61.914 61.300 -0.012 0.000 1.211 58 I CB -0.733 37.258 38.000 -0.014 0.000 1.018 58 I HN 0.416 nan 8.210 nan 0.000 0.500 59 A N 0.200 123.011 122.820 -0.015 0.000 2.260 59 A HA 0.000 4.320 4.320 0.000 0.000 0.153 59 A C 1.711 179.288 177.584 -0.012 0.000 1.906 59 A CA -0.263 51.761 52.037 -0.021 0.000 1.444 59 A CB -0.190 18.802 19.000 -0.014 0.000 1.615 59 A HN 0.294 nan 8.150 nan 0.000 0.356 60 E N 0.750 120.948 120.200 -0.004 0.000 2.331 60 E HA -0.206 4.144 4.350 0.000 0.000 0.199 60 E C 0.910 177.510 176.600 -0.000 0.000 1.008 60 E CA 1.445 57.845 56.400 0.001 0.000 0.843 60 E CB -0.018 29.683 29.700 0.003 0.000 0.761 60 E HN 0.788 nan 8.360 nan 0.000 0.507 61 Q N 0.096 119.893 119.800 -0.004 0.000 2.318 61 Q HA 0.319 4.659 4.340 0.000 0.000 0.371 61 Q C -0.748 175.248 176.000 -0.007 0.000 0.896 61 Q CA -0.231 55.569 55.803 -0.003 0.000 1.134 61 Q CB 0.356 29.092 28.738 -0.003 0.000 1.329 61 Q HN 0.050 nan 8.270 nan 0.000 0.413 62 L N 0.542 121.760 121.223 -0.008 0.000 2.370 62 L HA 0.433 4.773 4.340 0.000 0.000 0.266 62 L C 0.994 177.869 176.870 0.009 0.000 1.002 62 L CA -0.858 53.976 54.840 -0.010 0.000 0.818 62 L CB 2.268 44.306 42.059 -0.036 0.000 1.325 62 L HN 0.106 nan 8.230 nan 0.000 0.418 63 K N 1.602 122.017 120.400 0.024 0.000 2.032 63 K HA -0.156 4.164 4.320 0.000 0.000 0.209 63 K C -0.539 176.136 176.600 0.125 0.000 1.048 63 K CA 1.770 58.088 56.287 0.052 0.000 0.927 63 K CB 0.213 32.740 32.500 0.046 0.000 0.712 63 K HN 0.516 nan 8.250 nan 0.000 0.441 64 Y N 0.246 120.507 120.300 -0.065 0.000 2.480 64 Y HA 0.139 4.689 4.550 0.000 0.000 0.329 64 Y C -1.199 174.629 175.900 -0.120 0.000 1.127 64 Y CA -1.222 56.824 58.100 -0.090 0.000 1.037 64 Y CB 1.083 39.495 38.460 -0.080 0.000 1.320 64 Y HN 0.130 nan 8.280 nan 0.000 0.446 65 T N 1.246 115.402 114.554 -0.663 0.000 2.898 65 T HA 0.486 4.836 4.350 0.000 0.000 0.301 65 T C 0.763 174.975 174.700 -0.813 0.000 1.049 65 T CA 0.128 61.830 62.100 -0.663 0.000 1.095 65 T CB 0.750 69.147 68.868 -0.786 0.000 0.976 65 T HN 1.886 nan 8.240 nan 0.000 0.539 66 G N 2.296 110.814 108.800 -0.471 0.000 2.387 66 G HA2 -0.110 3.850 3.960 0.000 0.000 0.270 66 G HA3 -0.110 3.850 3.960 0.000 0.000 0.270 66 G C -0.207 174.565 174.900 -0.213 0.000 0.957 66 G CA -0.132 44.766 45.100 -0.336 0.000 1.352 66 G HN 1.616 nan 8.290 nan 0.000 0.457 67 N N 0.503 119.131 118.700 -0.120 0.000 3.392 67 N HA 0.093 4.833 4.740 0.000 0.000 0.223 67 N C 0.824 176.307 175.510 -0.045 0.000 1.137 67 N CA -0.048 52.989 53.050 -0.020 0.000 0.991 67 N CB 0.523 39.080 38.487 0.116 0.000 1.602 67 N HN 0.303 nan 8.380 nan 0.000 0.702 68 K N 0.835 121.197 120.400 -0.063 0.000 2.261 68 K HA -0.377 3.943 4.320 0.000 0.000 0.198 68 K C 0.753 177.317 176.600 -0.060 0.000 0.749 68 K CA 2.858 59.101 56.287 -0.074 0.000 1.080 68 K CB -0.613 31.844 32.500 -0.072 0.000 1.044 68 K HN 0.646 nan 8.250 nan 0.000 0.617 69 D N -0.308 120.067 120.400 -0.042 0.000 2.269 69 D HA -0.280 4.360 4.640 0.000 0.000 0.191 69 D C 1.907 178.180 176.300 -0.044 0.000 1.007 69 D CA 1.986 55.965 54.000 -0.035 0.000 0.855 69 D CB -0.609 40.179 40.800 -0.020 0.000 0.979 69 D HN 0.504 nan 8.370 nan 0.000 0.452 70 A N 1.537 124.322 122.820 -0.059 0.000 1.896 70 A HA -0.252 4.068 4.320 0.000 0.000 0.220 70 A C 2.415 179.951 177.584 -0.080 0.000 1.206 70 A CA 3.567 55.553 52.037 -0.086 0.000 0.647 70 A CB -1.125 17.787 19.000 -0.147 0.000 0.828 70 A HN 0.337 nan 8.150 nan 0.000 0.455 71 A N -0.315 122.454 122.820 -0.084 0.000 1.869 71 A HA -0.020 4.300 4.320 0.000 0.000 0.218 71 A C 2.598 180.163 177.584 -0.032 0.000 1.203 71 A CA 3.159 55.156 52.037 -0.065 0.000 0.638 71 A CB -1.406 17.550 19.000 -0.073 0.000 0.831 71 A HN 1.472 nan 8.150 nan 0.000 0.450 72 A N -0.599 122.203 122.820 -0.031 0.000 1.986 72 A HA 0.071 4.391 4.320 0.000 0.000 0.220 72 A C 2.461 180.043 177.584 -0.002 0.000 1.171 72 A CA 2.454 54.484 52.037 -0.012 0.000 0.640 72 A CB -1.048 17.940 19.000 -0.020 0.000 0.811 72 A HN 1.220 nan 8.150 nan 0.000 0.451 73 A N -0.512 122.299 122.820 -0.015 0.000 1.835 73 A HA -0.047 4.273 4.320 0.000 0.000 0.215 73 A C 2.184 179.768 177.584 -0.000 0.000 1.199 73 A CA 1.860 53.891 52.037 -0.011 0.000 0.615 73 A CB -1.240 17.745 19.000 -0.024 0.000 0.838 73 A HN 0.499 nan 8.150 nan 0.000 0.444 74 V N 0.284 120.192 119.914 -0.009 0.000 2.370 74 V HA -0.287 3.833 4.120 0.000 0.000 0.252 74 V C 2.757 178.873 176.094 0.036 0.000 1.068 74 V CA 2.153 64.456 62.300 0.004 0.000 1.061 74 V CB -1.654 30.163 31.823 -0.010 0.000 0.656 74 V HN 0.691 nan 8.190 nan 0.000 0.455 75 G N -0.589 108.240 108.800 0.050 0.000 2.545 75 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 75 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 75 G C 1.613 176.563 174.900 0.083 0.000 1.218 75 G CA 1.267 46.422 45.100 0.091 0.000 0.787 75 G HN 0.487 nan 8.290 nan 0.000 0.571 76 K N 0.509 120.943 120.400 0.056 0.000 2.044 76 K HA -0.086 4.234 4.320 0.000 0.000 0.210 76 K C 2.821 179.448 176.600 0.044 0.000 1.049 76 K CA 1.389 57.705 56.287 0.048 0.000 0.927 76 K CB -0.408 32.109 32.500 0.029 0.000 0.713 76 K HN 0.255 nan 8.250 nan 0.000 0.443 77 A N 0.853 123.694 122.820 0.034 0.000 1.849 77 A HA -0.243 4.077 4.320 0.000 0.000 0.216 77 A C 2.255 179.860 177.584 0.035 0.000 1.225 77 A CA 2.894 54.948 52.037 0.028 0.000 0.653 77 A CB -1.512 17.499 19.000 0.019 0.000 0.844 77 A HN 0.319 nan 8.150 nan 0.000 0.453 78 V N -1.756 118.182 119.914 0.039 0.000 2.317 78 V HA -0.208 3.912 4.120 0.000 0.000 0.251 78 V C 2.604 178.726 176.094 0.047 0.000 1.065 78 V CA 2.428 64.751 62.300 0.037 0.000 1.049 78 V CB -2.045 29.799 31.823 0.035 0.000 0.651 78 V HN 0.852 nan 8.190 nan 0.000 0.450 79 A N 2.111 124.973 122.820 0.070 0.000 1.863 79 A HA -0.345 3.975 4.320 0.000 0.000 0.218 79 A C 2.218 179.838 177.584 0.060 0.000 1.233 79 A CA 3.139 55.228 52.037 0.086 0.000 0.655 79 A CB -1.004 18.058 19.000 0.105 0.000 0.839 79 A HN 0.859 nan 8.150 nan 0.000 0.454 80 E N -0.273 119.956 120.200 0.048 0.000 2.012 80 E HA -0.271 4.079 4.350 0.000 0.000 0.197 80 E C 2.100 178.717 176.600 0.029 0.000 1.007 80 E CA 1.354 57.776 56.400 0.036 0.000 0.816 80 E CB -0.521 29.196 29.700 0.028 0.000 0.762 80 E HN 0.603 nan 8.360 nan 0.000 0.451 81 R N 1.129 121.644 120.500 0.025 0.000 2.153 81 R HA -0.205 4.135 4.340 0.000 0.000 0.252 81 R C 2.483 178.794 176.300 0.019 0.000 1.158 81 R CA 1.903 58.014 56.100 0.019 0.000 0.975 81 R CB -0.657 29.652 30.300 0.016 0.000 0.871 81 R HN 0.353 nan 8.270 nan 0.000 0.450 82 A N 0.862 123.696 122.820 0.023 0.000 1.854 82 A HA -0.089 4.231 4.320 0.000 0.000 0.214 82 A C 2.040 179.639 177.584 0.025 0.000 1.192 82 A CA 0.801 52.851 52.037 0.021 0.000 0.611 82 A CB -0.524 18.490 19.000 0.023 0.000 0.832 82 A HN 0.152 nan 8.150 nan 0.000 0.442 83 L N 0.136 121.379 121.223 0.034 0.000 2.089 83 L HA -0.230 4.110 4.340 0.000 0.000 0.213 83 L C 2.307 179.192 176.870 0.024 0.000 1.079 83 L CA 2.560 57.420 54.840 0.033 0.000 0.758 83 L CB -1.272 40.810 42.059 0.039 0.000 0.891 83 L HN 0.597 nan 8.230 nan 0.000 0.433 84 E N -0.053 120.160 120.200 0.021 0.000 2.038 84 E HA -0.206 4.144 4.350 0.000 0.000 0.195 84 E C 1.746 178.354 176.600 0.014 0.000 1.000 84 E CA 1.372 57.782 56.400 0.016 0.000 0.803 84 E CB 0.032 29.741 29.700 0.014 0.000 0.750 84 E HN 0.291 nan 8.360 nan 0.000 0.448 85 K N -0.823 119.585 120.400 0.013 0.000 2.569 85 K HA 0.074 4.394 4.320 0.000 0.000 0.193 85 K C 0.771 177.378 176.600 0.011 0.000 1.026 85 K CA 0.570 56.864 56.287 0.010 0.000 1.093 85 K CB 0.308 32.812 32.500 0.007 0.000 0.849 85 K HN 0.373 nan 8.250 nan 0.000 0.509 86 G N 1.838 110.647 108.800 0.015 0.000 2.184 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 86 G C 0.224 175.135 174.900 0.019 0.000 0.975 86 G CA -0.206 44.904 45.100 0.017 0.000 0.642 86 G HN 0.268 nan 8.290 nan 0.000 0.536 87 I N 1.103 121.685 120.570 0.019 0.000 2.483 87 I HA 0.356 4.526 4.170 0.000 0.000 0.291 87 I C 0.611 176.747 176.117 0.032 0.000 1.112 87 I CA 0.470 61.782 61.300 0.020 0.000 1.350 87 I CB 0.395 38.403 38.000 0.013 0.000 1.419 87 I HN 0.268 nan 8.210 nan 0.000 0.523 88 K N 5.348 125.770 120.400 0.037 0.000 2.395 88 K HA 0.325 4.645 4.320 0.000 0.000 0.245 88 K C -0.972 175.663 176.600 0.058 0.000 1.017 88 K CA -0.561 55.759 56.287 0.054 0.000 0.852 88 K CB 1.501 34.030 32.500 0.049 0.000 1.311 88 K HN 0.484 nan 8.250 nan 0.000 0.452 89 D N 0.946 121.397 120.400 0.085 0.000 4.693 89 D HA -0.137 4.503 4.640 0.000 0.000 0.242 89 D C -1.036 175.305 176.300 0.069 0.000 1.084 89 D CA 1.238 55.289 54.000 0.086 0.000 1.227 89 D CB -0.445 40.390 40.800 0.058 0.000 0.779 89 D HN 0.395 nan 8.370 nan 0.000 0.380 90 V N -0.628 119.339 119.914 0.089 0.000 3.182 90 V HA 0.871 4.991 4.120 0.000 0.000 0.308 90 V C -0.207 175.912 176.094 0.042 0.000 1.240 90 V CA -0.604 61.708 62.300 0.020 0.000 1.063 90 V CB 2.588 34.370 31.823 -0.068 0.000 1.076 90 V HN 0.297 nan 8.190 nan 0.000 0.446 91 S N 0.897 116.593 115.700 -0.006 0.000 2.501 91 S HA 0.742 5.212 4.470 0.000 0.000 0.301 91 S C -0.993 173.591 174.600 -0.026 0.000 1.096 91 S CA -0.269 57.956 58.200 0.041 0.000 1.063 91 S CB 1.314 64.542 63.200 0.046 0.000 1.042 91 S HN 0.792 nan 8.310 nan 0.000 0.494 92 F N 2.566 122.452 119.950 -0.107 0.000 2.385 92 F HA 0.464 4.991 4.527 -0.000 0.000 0.336 92 F C -0.018 175.775 175.800 -0.010 0.000 1.100 92 F CA -0.430 57.490 58.000 -0.133 0.000 1.116 92 F CB 0.918 39.941 39.000 0.038 0.000 1.166 92 F HN 0.442 nan 8.300 nan 0.000 0.511 93 D N 4.330 124.453 120.400 -0.462 0.000 2.421 93 D HA 0.264 4.904 4.640 0.000 0.000 0.254 93 D C 0.310 176.493 176.300 -0.194 0.000 1.238 93 D CA -0.522 53.366 54.000 -0.187 0.000 0.919 93 D CB 0.919 41.637 40.800 -0.136 0.000 1.152 93 D HN 0.586 nan 8.370 nan 0.000 0.552 94 R N 1.328 121.904 120.500 0.126 0.000 2.341 94 R HA 0.017 4.357 4.340 0.000 0.000 0.213 94 R C 0.705 177.153 176.300 0.246 0.000 1.082 94 R CA 0.587 56.866 56.100 0.297 0.000 1.017 94 R CB -0.269 30.273 30.300 0.403 0.000 0.860 94 R HN 0.363 nan 8.270 nan 0.000 0.473 95 S N -0.655 115.110 115.700 0.109 0.000 3.477 95 S HA -0.218 4.252 4.470 0.000 0.000 0.357 95 S C 1.152 175.701 174.600 -0.084 0.000 1.083 95 S CA 0.766 59.007 58.200 0.068 0.000 1.042 95 S CB -1.690 61.608 63.200 0.163 0.000 0.911 95 S HN 0.888 nan 8.310 nan 0.000 0.490 96 G N -1.055 107.690 108.800 -0.093 0.000 2.284 96 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 96 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 96 G C 0.001 174.739 174.900 -0.270 0.000 1.009 96 G CA -0.136 44.813 45.100 -0.251 0.000 0.625 96 G HN 0.590 nan 8.290 nan 0.000 0.501 97 F N 2.027 122.019 119.950 0.071 0.000 2.406 97 F HA 0.579 5.106 4.527 0.000 0.000 0.327 97 F C 1.091 176.971 175.800 0.134 0.000 1.153 97 F CA -0.212 57.838 58.000 0.083 0.000 1.218 97 F CB 0.597 39.635 39.000 0.064 0.000 1.215 97 F HN 0.066 nan 8.300 nan 0.000 0.570 98 Q N 1.011 121.002 119.800 0.319 0.000 2.288 98 Q HA 0.057 4.397 4.340 0.000 0.000 0.254 98 Q C -1.094 175.101 176.000 0.325 0.000 0.932 98 Q CA -0.635 55.330 55.803 0.271 0.000 0.902 98 Q CB 0.720 29.581 28.738 0.205 0.000 1.203 98 Q HN 0.702 nan 8.270 nan 0.000 0.415 99 Y N 5.629 126.052 120.300 0.204 0.000 2.573 99 Y HA -0.034 4.516 4.550 0.000 0.000 0.346 99 Y C 0.393 176.403 175.900 0.184 0.000 1.198 99 Y CA 0.993 59.201 58.100 0.180 0.000 1.627 99 Y CB -0.336 38.201 38.460 0.130 0.000 1.457 99 Y HN 0.709 nan 8.280 nan 0.000 0.483 100 H N 1.040 119.996 119.070 -0.190 0.000 1.801 100 H HA 0.118 4.674 4.556 0.000 0.000 0.144 100 H C 1.169 176.401 175.328 -0.159 0.000 1.031 100 H CA 0.789 56.739 56.048 -0.164 0.000 0.932 100 H CB -0.135 29.615 29.762 -0.020 0.000 0.732 100 H HN 0.652 nan 8.280 nan 0.000 0.326 101 G N 1.681 110.085 108.800 -0.660 0.000 2.948 101 G HA2 0.006 3.966 3.960 0.000 0.000 0.174 101 G HA3 0.006 3.966 3.960 0.000 0.000 0.174 101 G C 1.293 175.970 174.900 -0.372 0.000 1.839 101 G CA 0.413 45.098 45.100 -0.692 0.000 0.908 101 G HN 0.358 nan 8.290 nan 0.000 0.419 102 R N 0.132 120.492 120.500 -0.234 0.000 2.153 102 R HA 0.005 4.345 4.340 0.000 0.000 0.218 102 R C 2.529 178.744 176.300 -0.143 0.000 1.072 102 R CA 1.126 57.124 56.100 -0.170 0.000 0.990 102 R CB -0.732 29.480 30.300 -0.147 0.000 0.889 102 R HN 0.329 nan 8.270 nan 0.000 0.452 103 V N 0.942 120.775 119.914 -0.136 0.000 2.332 103 V HA -0.318 3.802 4.120 0.000 0.000 0.248 103 V C 2.510 178.508 176.094 -0.159 0.000 1.055 103 V CA 2.157 64.436 62.300 -0.034 0.000 1.038 103 V CB -0.927 30.930 31.823 0.056 0.000 0.651 103 V HN 0.266 nan 8.190 nan 0.000 0.450 104 Q N 1.049 120.607 119.800 -0.402 0.000 2.084 104 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 104 Q C 1.464 177.301 176.000 -0.272 0.000 0.978 104 Q CA 1.250 56.702 55.803 -0.585 0.000 0.844 104 Q CB -0.347 28.038 28.738 -0.588 0.000 0.898 104 Q HN 0.774 nan 8.270 nan 0.000 0.426 105 A N -0.188 122.519 122.820 -0.188 0.000 2.433 105 A HA 0.208 4.528 4.320 0.000 0.000 0.250 105 A C 1.041 178.608 177.584 -0.030 0.000 1.113 105 A CA 0.328 52.306 52.037 -0.097 0.000 0.794 105 A CB -0.126 18.818 19.000 -0.093 0.000 1.067 105 A HN 0.948 nan 8.150 nan 0.000 0.510 106 L N -1.755 119.478 121.223 0.017 0.000 3.412 106 L HA -0.343 3.997 4.340 0.000 0.000 0.253 106 L C 1.857 178.840 176.870 0.189 0.000 4.367 106 L CA 4.028 58.923 54.840 0.092 0.000 0.793 106 L CB -2.115 40.005 42.059 0.103 0.000 3.488 106 L HN 1.770 nan 8.230 nan 0.000 0.786 107 A N -0.450 122.502 122.820 0.220 0.000 1.849 107 A HA -0.237 4.083 4.320 0.000 0.000 0.217 107 A C 1.841 179.524 177.584 0.165 0.000 1.202 107 A CA 2.480 54.694 52.037 0.296 0.000 0.629 107 A CB -1.192 17.759 19.000 -0.081 0.000 0.834 107 A HN 0.822 nan 8.150 nan 0.000 0.447 108 D N -0.131 120.275 120.400 0.010 0.000 2.190 108 D HA -0.087 4.553 4.640 0.000 0.000 0.200 108 D C 2.143 178.447 176.300 0.006 0.000 0.992 108 D CA 1.469 55.448 54.000 -0.035 0.000 0.854 108 D CB -0.426 40.340 40.800 -0.056 0.000 0.936 108 D HN 0.464 nan 8.370 nan 0.000 0.462 109 A N 1.011 123.859 122.820 0.047 0.000 1.877 109 A HA -0.063 4.257 4.320 0.000 0.000 0.216 109 A C 2.358 180.000 177.584 0.097 0.000 1.186 109 A CA 2.301 54.372 52.037 0.057 0.000 0.620 109 A CB -0.886 18.149 19.000 0.059 0.000 0.822 109 A HN 0.235 nan 8.150 nan 0.000 0.443 110 A N -0.412 122.521 122.820 0.187 0.000 1.948 110 A HA -0.227 4.093 4.320 0.000 0.000 0.220 110 A C 2.274 179.979 177.584 0.201 0.000 1.177 110 A CA 1.912 54.114 52.037 0.276 0.000 0.636 110 A CB -0.562 18.771 19.000 0.555 0.000 0.815 110 A HN 0.463 nan 8.150 nan 0.000 0.449 111 R N 0.507 121.045 120.500 0.063 0.000 2.151 111 R HA -0.120 4.220 4.340 0.000 0.000 0.220 111 R C 0.398 176.699 176.300 0.000 0.000 1.120 111 R CA 1.727 57.797 56.100 -0.050 0.000 0.882 111 R CB -1.063 29.142 30.300 -0.157 0.000 0.806 111 R HN 0.439 nan 8.270 nan 0.000 0.440 112 E N -0.033 120.162 120.200 -0.008 0.000 3.299 112 E HA -0.039 4.311 4.350 0.000 0.000 0.294 112 E C -0.083 176.530 176.600 0.022 0.000 1.160 112 E CA 0.658 57.059 56.400 0.002 0.000 1.241 112 E CB -0.292 29.406 29.700 -0.004 0.000 1.046 112 E HN 0.465 nan 8.360 nan 0.000 0.460 113 A N -0.523 122.317 122.820 0.033 0.000 1.475 113 A HA 0.437 4.757 4.320 0.000 0.000 0.201 113 A C 1.504 179.118 177.584 0.051 0.000 1.981 113 A CA 0.343 52.408 52.037 0.046 0.000 1.612 113 A CB -0.008 19.033 19.000 0.069 0.000 1.532 113 A HN 0.527 nan 8.150 nan 0.000 0.294 114 G N -1.101 107.738 108.800 0.064 0.000 3.382 114 G HA2 0.181 4.141 3.960 0.000 0.000 0.214 114 G HA3 0.181 4.141 3.960 0.000 0.000 0.214 114 G C -0.194 174.765 174.900 0.099 0.000 1.025 114 G CA 0.037 45.175 45.100 0.064 0.000 0.869 114 G HN 0.693 nan 8.290 nan 0.000 0.458 115 L N 1.704 123.023 121.223 0.160 0.000 2.578 115 L HA 0.374 4.714 4.340 0.000 0.000 0.279 115 L C 0.548 177.596 176.870 0.296 0.000 1.227 115 L CA 0.677 55.675 54.840 0.263 0.000 0.900 115 L CB 0.835 43.140 42.059 0.411 0.000 1.144 115 L HN 0.285 nan 8.230 nan 0.000 0.496 116 Q N 4.615 124.584 119.800 0.281 0.000 2.377 116 Q HA 0.617 4.957 4.340 0.000 0.000 0.249 116 Q C -0.971 175.260 176.000 0.386 0.000 1.005 116 Q CA 0.166 56.100 55.803 0.218 0.000 0.912 116 Q CB 0.581 29.397 28.738 0.130 0.000 1.223 116 Q HN 0.411 nan 8.270 nan 0.000 0.459 117 F N 0.000 119.972 119.950 0.036 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.022 58.000 0.036 0.000 1.383 117 F CB 0.000 39.052 39.000 0.087 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574