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 3ofd_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 40.802 40.800 0.003 0.000 0.688 3 K N 0.626 121.031 120.400 0.008 0.000 11.197 3 K HA -0.353 3.967 4.320 0.000 0.000 0.525 3 K C 1.318 177.920 176.600 0.003 0.000 0.404 3 K CA 2.349 58.645 56.287 0.015 0.000 1.896 3 K CB -1.015 31.504 32.500 0.031 0.000 0.797 3 K HN 0.258 nan 8.250 nan 0.000 1.255 4 K N 0.431 120.836 120.400 0.008 0.000 2.167 4 K HA 0.198 4.518 4.320 0.000 0.000 0.203 4 K C 1.576 178.162 176.600 -0.023 0.000 1.052 4 K CA 1.600 57.885 56.287 -0.004 0.000 0.956 4 K CB 0.099 32.610 32.500 0.019 0.000 0.735 4 K HN 0.307 nan 8.250 nan 0.000 0.451 5 S N -0.126 115.565 115.700 -0.015 0.000 2.603 5 S HA 0.039 4.509 4.470 0.000 0.000 0.229 5 S C 1.435 176.020 174.600 -0.026 0.000 0.972 5 S CA 0.683 58.871 58.200 -0.019 0.000 0.935 5 S CB 0.142 63.336 63.200 -0.011 0.000 0.769 5 S HN 0.416 nan 8.310 nan 0.000 0.536 6 A N 1.298 124.099 122.820 -0.031 0.000 1.993 6 A HA 0.231 4.551 4.320 0.000 0.000 0.207 6 A C 1.926 179.471 177.584 -0.066 0.000 1.224 6 A CA 0.056 52.071 52.037 -0.037 0.000 0.749 6 A CB -0.193 18.792 19.000 -0.025 0.000 0.884 6 A HN 0.327 nan 8.150 nan 0.000 0.467 7 R N 0.003 120.446 120.500 -0.096 0.000 2.107 7 R HA -0.126 4.214 4.340 0.000 0.000 0.223 7 R C 1.820 178.019 176.300 -0.167 0.000 1.138 7 R CA 1.991 57.979 56.100 -0.186 0.000 0.900 7 R CB -0.688 29.446 30.300 -0.276 0.000 0.814 7 R HN 0.290 nan 8.270 nan 0.000 0.437 8 I N 1.701 122.189 120.570 -0.136 0.000 2.203 8 I HA -0.454 3.716 4.170 0.000 0.000 0.237 8 I C 2.626 178.693 176.117 -0.083 0.000 0.993 8 I CA 2.543 63.781 61.300 -0.102 0.000 1.277 8 I CB -0.699 37.263 38.000 -0.064 0.000 0.984 8 I HN 0.431 nan 8.210 nan 0.000 0.402 9 R N 0.911 121.373 120.500 -0.064 0.000 2.127 9 R HA -0.171 4.169 4.340 0.000 0.000 0.238 9 R C 2.238 178.510 176.300 -0.046 0.000 1.134 9 R CA 1.452 57.524 56.100 -0.047 0.000 0.975 9 R CB -0.716 29.562 30.300 -0.036 0.000 0.865 9 R HN 0.365 nan 8.270 nan 0.000 0.447 10 R N 0.918 121.384 120.500 -0.057 0.000 2.094 10 R HA -0.110 4.231 4.340 0.000 0.000 0.239 10 R C 2.420 178.694 176.300 -0.043 0.000 1.137 10 R CA 1.899 57.972 56.100 -0.046 0.000 0.943 10 R CB -0.483 29.783 30.300 -0.056 0.000 0.850 10 R HN 0.396 nan 8.270 nan 0.000 0.433 11 A N 0.295 123.078 122.820 -0.062 0.000 2.123 11 A HA -0.022 4.298 4.320 0.000 0.000 0.214 11 A C 1.871 179.429 177.584 -0.043 0.000 1.152 11 A CA 0.970 52.975 52.037 -0.053 0.000 0.728 11 A CB -0.281 18.675 19.000 -0.073 0.000 0.814 11 A HN 0.241 nan 8.150 nan 0.000 0.464 12 T N -0.495 114.033 114.554 -0.042 0.000 3.051 12 T HA -0.089 4.261 4.350 0.000 0.000 0.269 12 T C 1.824 176.509 174.700 -0.025 0.000 1.127 12 T CA 1.319 63.399 62.100 -0.033 0.000 1.107 12 T CB -0.206 68.642 68.868 -0.033 0.000 0.898 12 T HN 0.647 nan 8.240 nan 0.000 0.517 13 R N 0.449 120.935 120.500 -0.023 0.000 2.173 13 R HA 0.245 4.585 4.340 0.000 0.000 0.208 13 R C 2.284 178.576 176.300 -0.014 0.000 1.035 13 R CA 0.846 56.937 56.100 -0.016 0.000 1.004 13 R CB -0.128 30.164 30.300 -0.013 0.000 0.917 13 R HN 0.325 nan 8.270 nan 0.000 0.462 14 A N 1.128 123.938 122.820 -0.017 0.000 1.901 14 A HA 0.049 4.369 4.320 0.000 0.000 0.210 14 A C 2.041 179.616 177.584 -0.016 0.000 1.208 14 A CA 0.315 52.344 52.037 -0.014 0.000 0.644 14 A CB -0.175 18.816 19.000 -0.015 0.000 0.863 14 A HN 0.273 nan 8.150 nan 0.000 0.454 15 R N -0.736 119.750 120.500 -0.023 0.000 2.091 15 R HA -0.113 4.227 4.340 0.000 0.000 0.238 15 R C 2.222 178.513 176.300 -0.016 0.000 1.136 15 R CA 1.699 57.786 56.100 -0.022 0.000 0.959 15 R CB -0.236 30.047 30.300 -0.027 0.000 0.856 15 R HN 0.274 nan 8.270 nan 0.000 0.437 16 R N 0.710 121.200 120.500 -0.016 0.000 2.200 16 R HA 0.053 4.393 4.340 0.000 0.000 0.208 16 R C 1.905 178.200 176.300 -0.009 0.000 1.033 16 R CA 0.896 56.989 56.100 -0.013 0.000 1.000 16 R CB 0.068 30.360 30.300 -0.014 0.000 0.906 16 R HN -0.040 nan 8.270 nan 0.000 0.462 17 K N 0.126 120.521 120.400 -0.009 0.000 2.116 17 K HA 0.023 4.343 4.320 0.000 0.000 0.203 17 K C 1.599 178.196 176.600 -0.004 0.000 1.052 17 K CA 0.916 57.200 56.287 -0.006 0.000 0.952 17 K CB -0.005 32.492 32.500 -0.006 0.000 0.729 17 K HN 0.228 nan 8.250 nan 0.000 0.446 18 L N 0.692 121.913 121.223 -0.004 0.000 2.376 18 L HA -0.131 4.209 4.340 0.000 0.000 0.219 18 L C 2.323 179.194 176.870 0.000 0.000 1.133 18 L CA 0.719 55.559 54.840 0.001 0.000 0.816 18 L CB -0.049 42.010 42.059 0.001 0.000 0.933 18 L HN 0.168 nan 8.230 nan 0.000 0.449 19 Q N -0.091 119.707 119.800 -0.003 0.000 2.269 19 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 19 Q C 1.899 177.898 176.000 -0.002 0.000 0.946 19 Q CA 0.853 56.654 55.803 -0.003 0.000 0.877 19 Q CB 0.220 28.955 28.738 -0.006 0.000 0.963 19 Q HN 0.351 nan 8.270 nan 0.000 0.472 20 E N -0.966 119.233 120.200 -0.003 0.000 2.511 20 E HA -0.053 4.297 4.350 0.000 0.000 0.196 20 E C 0.732 177.332 176.600 -0.000 0.000 1.066 20 E CA 0.256 56.655 56.400 -0.002 0.000 0.871 20 E CB 0.285 29.984 29.700 -0.003 0.000 0.863 20 E HN 0.360 nan 8.360 nan 0.000 0.520 21 L N -1.943 119.281 121.223 0.001 0.000 3.087 21 L HA 0.451 4.791 4.340 0.000 0.000 0.169 21 L C 1.281 178.155 176.870 0.006 0.000 1.276 21 L CA 0.245 55.087 54.840 0.004 0.000 0.865 21 L CB 0.196 42.258 42.059 0.005 0.000 1.368 21 L HN 0.206 nan 8.230 nan 0.000 0.548 22 G N -0.927 107.878 108.800 0.008 0.000 2.240 22 G HA2 0.354 4.314 3.960 0.000 0.000 0.199 22 G HA3 0.354 4.314 3.960 0.000 0.000 0.199 22 G C -0.394 174.516 174.900 0.017 0.000 1.342 22 G CA -0.365 44.741 45.100 0.010 0.000 1.145 22 G HN 1.004 nan 8.290 nan 0.000 0.477 23 A N -2.508 120.324 122.820 0.020 0.000 6.226 23 A HA 0.444 4.764 4.320 0.000 0.000 0.254 23 A C 0.987 178.590 177.584 0.031 0.000 2.160 23 A CA 2.406 54.461 52.037 0.029 0.000 0.705 23 A CB -2.004 17.019 19.000 0.037 0.000 1.036 23 A HN 2.989 nan 8.150 nan 0.000 0.366 24 T N -1.788 112.793 114.554 0.044 0.000 2.908 24 T HA 0.766 5.116 4.350 0.000 0.000 0.290 24 T C -0.361 174.374 174.700 0.058 0.000 1.034 24 T CA -0.302 61.825 62.100 0.044 0.000 1.010 24 T CB 1.544 70.440 68.868 0.047 0.000 1.068 24 T HN 1.024 nan 8.240 nan 0.000 0.481 25 R N 1.176 121.699 120.500 0.040 0.000 2.532 25 R HA 0.596 4.936 4.340 0.000 0.000 0.295 25 R C -0.962 175.356 176.300 0.030 0.000 0.968 25 R CA -1.103 55.013 56.100 0.028 0.000 0.916 25 R CB 1.351 31.645 30.300 -0.011 0.000 1.124 25 R HN 0.470 nan 8.270 nan 0.000 0.463 26 L N 3.614 124.851 121.223 0.024 0.000 2.397 26 L HA 0.190 4.530 4.340 0.000 0.000 0.263 26 L C -0.703 176.120 176.870 -0.079 0.000 1.136 26 L CA -0.446 54.426 54.840 0.055 0.000 1.019 26 L CB 1.036 43.275 42.059 0.299 0.000 1.352 26 L HN 0.406 nan 8.230 nan 0.000 0.420 27 V N 4.933 124.835 119.914 -0.020 0.000 2.450 27 V HA -0.070 4.050 4.120 0.000 0.000 0.264 27 V C 0.771 176.917 176.094 0.086 0.000 0.996 27 V CA 0.298 62.599 62.300 0.002 0.000 1.138 27 V CB 0.404 32.240 31.823 0.022 0.000 1.051 27 V HN 0.486 nan 8.190 nan 0.000 0.470 28 V N 6.779 126.732 119.914 0.064 0.000 2.162 28 V HA 0.190 4.310 4.120 0.000 0.000 0.255 28 V C 0.641 176.890 176.094 0.259 0.000 1.304 28 V CA -0.413 61.993 62.300 0.176 0.000 1.198 28 V CB -0.184 31.767 31.823 0.212 0.000 1.333 28 V HN 0.893 nan 8.190 nan 0.000 0.493 29 H N 6.537 125.737 119.070 0.215 0.000 3.015 29 H HA 0.235 4.791 4.556 0.000 0.000 0.268 29 H C 0.553 175.962 175.328 0.134 0.000 1.113 29 H CA -0.266 55.944 56.048 0.270 0.000 1.479 29 H CB 0.417 30.308 29.762 0.214 0.000 1.493 29 H HN 0.680 nan 8.280 nan 0.000 0.486 30 R N 3.278 123.389 120.500 -0.649 0.000 2.615 30 R HA 0.185 4.525 4.340 0.000 0.000 0.270 30 R C -0.716 175.253 176.300 -0.552 0.000 1.081 30 R CA -0.055 55.602 56.100 -0.737 0.000 1.154 30 R CB 0.933 30.476 30.300 -1.261 0.000 1.063 30 R HN 0.687 nan 8.270 nan 0.000 0.519 31 T N 2.032 116.422 114.554 -0.274 0.000 3.087 31 T HA 0.258 4.608 4.350 0.000 0.000 0.351 31 T C -2.436 172.235 174.700 -0.049 0.000 1.520 31 T CA -1.355 60.686 62.100 -0.098 0.000 1.111 31 T CB 1.710 70.624 68.868 0.077 0.000 1.353 31 T HN 0.425 nan 8.240 nan 0.000 0.481 32 P HA -0.022 nan 4.420 nan 0.000 0.218 32 P C 1.008 178.330 177.300 0.037 0.000 1.146 32 P CA 1.029 64.154 63.100 0.041 0.000 0.820 32 P CB 0.178 31.919 31.700 0.068 0.000 0.778 33 R N -3.209 117.283 120.500 -0.014 0.000 2.419 33 R HA 0.153 4.493 4.340 0.000 0.000 0.235 33 R C 0.137 176.144 176.300 -0.487 0.000 0.899 33 R CA 0.175 56.152 56.100 -0.205 0.000 1.048 33 R CB 0.481 30.779 30.300 -0.003 0.000 1.182 33 R HN 0.252 nan 8.270 nan 0.000 0.544 34 H N -1.557 117.358 119.070 -0.259 0.000 3.038 34 H HA 0.528 5.084 4.556 0.000 0.000 0.289 34 H C -1.159 173.942 175.328 -0.378 0.000 1.510 34 H CA -0.606 55.228 56.048 -0.357 0.000 1.227 34 H CB 1.607 31.130 29.762 -0.398 0.000 1.880 34 H HN -0.183 nan 8.280 nan 0.000 0.594 35 I N 0.842 121.170 120.570 -0.403 0.000 2.775 35 I HA 0.214 4.384 4.170 0.000 0.000 0.295 35 I C -1.359 174.462 176.117 -0.494 0.000 1.287 35 I CA -0.588 60.507 61.300 -0.342 0.000 1.029 35 I CB 1.581 39.459 38.000 -0.203 0.000 1.282 35 I HN 0.579 nan 8.210 nan 0.000 0.426 36 Y N 2.855 123.182 120.300 0.045 0.000 2.662 36 Y HA 0.881 5.431 4.550 0.000 0.000 0.335 36 Y C 0.205 176.154 175.900 0.082 0.000 1.066 36 Y CA -0.990 57.158 58.100 0.080 0.000 1.116 36 Y CB 2.075 40.616 38.460 0.136 0.000 1.308 36 Y HN 0.637 nan 8.280 nan 0.000 0.502 37 A N 1.425 124.405 122.820 0.267 0.000 2.573 37 A HA 0.575 4.895 4.320 0.000 0.000 0.312 37 A C -1.790 175.877 177.584 0.139 0.000 1.041 37 A CA -0.875 51.270 52.037 0.181 0.000 0.880 37 A CB 0.918 20.008 19.000 0.149 0.000 1.249 37 A HN 0.664 nan 8.150 nan 0.000 0.385 38 Q N 0.852 120.717 119.800 0.108 0.000 2.482 38 Q HA 0.758 5.098 4.340 0.000 0.000 0.286 38 Q C -1.503 174.534 176.000 0.061 0.000 1.007 38 Q CA -1.134 54.714 55.803 0.074 0.000 0.801 38 Q CB 2.175 30.944 28.738 0.052 0.000 1.455 38 Q HN 0.606 nan 8.270 nan 0.000 0.398 39 V N 2.309 122.253 119.914 0.050 0.000 2.370 39 V HA 0.463 4.583 4.120 0.000 0.000 0.279 39 V C -0.423 175.689 176.094 0.029 0.000 1.029 39 V CA -0.410 61.918 62.300 0.046 0.000 0.870 39 V CB 1.058 32.909 31.823 0.047 0.000 0.984 39 V HN 0.627 nan 8.190 nan 0.000 0.451 40 I N 4.613 125.199 120.570 0.025 0.000 2.466 40 I HA 0.508 4.678 4.170 0.000 0.000 0.279 40 I C 0.721 176.847 176.117 0.015 0.000 1.033 40 I CA -0.543 60.765 61.300 0.013 0.000 1.123 40 I CB 1.555 39.557 38.000 0.003 0.000 1.237 40 I HN 0.681 nan 8.210 nan 0.000 0.460 41 A N 7.710 130.538 122.820 0.014 0.000 2.583 41 A HA 0.172 4.492 4.320 0.000 0.000 0.231 41 A C -2.054 175.535 177.584 0.009 0.000 1.065 41 A CA -0.575 51.470 52.037 0.013 0.000 0.760 41 A CB -0.584 18.422 19.000 0.011 0.000 1.001 41 A HN 0.517 nan 8.150 nan 0.000 0.509 42 P HA 0.004 nan 4.420 nan 0.000 0.229 42 P C -0.093 177.207 177.300 0.001 0.000 1.597 42 P CA 0.936 64.040 63.100 0.006 0.000 1.030 42 P CB -0.268 31.436 31.700 0.007 0.000 1.897 43 N N -0.741 117.958 118.700 -0.001 0.000 1.963 43 N HA 0.045 4.785 4.740 0.000 0.000 0.244 43 N C 1.225 176.730 175.510 -0.008 0.000 1.288 43 N CA 0.857 53.904 53.050 -0.004 0.000 0.800 43 N CB -0.289 38.196 38.487 -0.003 0.000 1.293 43 N HN 0.199 nan 8.380 nan 0.000 0.483 44 G N 0.067 108.861 108.800 -0.009 0.000 2.268 44 G HA2 -0.351 3.609 3.960 0.000 0.000 0.240 44 G HA3 -0.351 3.609 3.960 0.000 0.000 0.240 44 G C 0.934 175.824 174.900 -0.017 0.000 1.010 44 G CA 0.978 46.069 45.100 -0.015 0.000 0.618 44 G HN 0.667 nan 8.290 nan 0.000 0.516 45 S N 0.263 115.955 115.700 -0.013 0.000 2.303 45 S HA 0.162 4.632 4.470 0.000 0.000 0.207 45 S C 1.001 175.594 174.600 -0.011 0.000 1.025 45 S CA 1.260 59.452 58.200 -0.014 0.000 0.953 45 S CB -0.207 62.986 63.200 -0.011 0.000 0.932 45 S HN 0.579 nan 8.310 nan 0.000 0.472 46 E N 1.615 121.812 120.200 -0.006 0.000 2.415 46 E HA 0.111 4.461 4.350 0.000 0.000 0.260 46 E C -1.234 175.365 176.600 -0.001 0.000 1.016 46 E CA -0.179 56.219 56.400 -0.003 0.000 0.924 46 E CB 0.579 30.280 29.700 0.000 0.000 0.961 46 E HN 0.231 nan 8.360 nan 0.000 0.459 47 V N 7.994 127.907 119.914 -0.001 0.000 2.258 47 V HA 0.032 4.152 4.120 0.000 0.000 0.258 47 V C 1.496 177.596 176.094 0.010 0.000 1.121 47 V CA -0.150 62.152 62.300 0.003 0.000 0.942 47 V CB 0.122 31.944 31.823 -0.001 0.000 1.170 47 V HN 0.846 nan 8.190 nan 0.000 0.487 48 L N 3.233 124.464 121.223 0.013 0.000 1.965 48 L HA -0.155 4.185 4.340 0.000 0.000 0.226 48 L C 0.833 177.715 176.870 0.019 0.000 1.083 48 L CA 1.848 56.697 54.840 0.016 0.000 0.790 48 L CB -0.116 41.955 42.059 0.020 0.000 0.898 48 L HN 0.460 nan 8.230 nan 0.000 0.439 49 V N -2.630 117.299 119.914 0.025 0.000 3.126 49 V HA 0.868 4.988 4.120 0.000 0.000 0.314 49 V C -0.591 175.524 176.094 0.034 0.000 1.138 49 V CA -0.465 61.852 62.300 0.028 0.000 1.034 49 V CB 1.614 33.455 31.823 0.031 0.000 1.075 49 V HN 0.265 nan 8.190 nan 0.000 0.442 50 A N 0.981 123.824 122.820 0.037 0.000 2.560 50 A HA 0.884 5.204 4.320 0.000 0.000 0.300 50 A C -0.941 176.675 177.584 0.053 0.000 1.062 50 A CA 0.125 52.192 52.037 0.049 0.000 0.767 50 A CB 1.149 20.177 19.000 0.046 0.000 1.288 50 A HN 2.132 nan 8.150 nan 0.000 0.396 51 A N 1.356 124.215 122.820 0.064 0.000 2.427 51 A HA 0.956 5.276 4.320 0.000 0.000 0.298 51 A C -0.105 177.520 177.584 0.068 0.000 1.036 51 A CA 0.173 52.243 52.037 0.054 0.000 0.701 51 A CB 1.546 20.567 19.000 0.034 0.000 1.250 51 A HN 1.553 nan 8.150 nan 0.000 0.412 52 S N -0.587 115.147 115.700 0.056 0.000 3.642 52 S HA 0.668 5.138 4.470 0.000 0.000 0.312 52 S C 1.202 175.783 174.600 -0.031 0.000 1.117 52 S CA 0.353 58.568 58.200 0.025 0.000 1.104 52 S CB 0.938 64.212 63.200 0.123 0.000 1.397 52 S HN 1.232 nan 8.310 nan 0.000 0.756 53 T N -1.641 112.861 114.554 -0.085 0.000 3.085 53 T HA 0.148 4.498 4.350 0.000 0.000 0.241 53 T C 1.660 176.375 174.700 0.024 0.000 0.988 53 T CA 0.842 62.908 62.100 -0.057 0.000 1.117 53 T CB -0.684 68.115 68.868 -0.116 0.000 0.978 53 T HN 0.225 nan 8.240 nan 0.000 0.454 54 V N 1.978 121.934 119.914 0.069 0.000 2.794 54 V HA -0.042 4.078 4.120 0.000 0.000 0.260 54 V C 0.818 176.943 176.094 0.051 0.000 1.103 54 V CA 1.293 63.642 62.300 0.082 0.000 1.125 54 V CB -0.996 30.814 31.823 -0.020 0.000 0.702 54 V HN 0.579 nan 8.190 nan 0.000 0.494 55 E N 0.106 120.331 120.200 0.041 0.000 2.436 55 E HA -0.033 4.317 4.350 0.000 0.000 0.262 55 E C 1.053 177.666 176.600 0.021 0.000 1.063 55 E CA -0.171 56.248 56.400 0.031 0.000 0.944 55 E CB 0.306 30.023 29.700 0.029 0.000 0.950 55 E HN 0.088 nan 8.360 nan 0.000 0.444 56 K N 1.609 122.019 120.400 0.017 0.000 2.217 56 K HA -0.051 4.269 4.320 0.000 0.000 0.202 56 K C 1.186 177.790 176.600 0.007 0.000 1.051 56 K CA 0.791 57.085 56.287 0.012 0.000 0.952 56 K CB -0.041 32.465 32.500 0.011 0.000 0.736 56 K HN 0.540 nan 8.250 nan 0.000 0.453 57 A N 0.579 123.403 122.820 0.006 0.000 2.268 57 A HA 0.100 4.420 4.320 0.000 0.000 0.221 57 A C 1.067 178.650 177.584 -0.002 0.000 1.287 57 A CA 0.402 52.440 52.037 0.003 0.000 0.902 57 A CB -0.328 18.674 19.000 0.004 0.000 0.877 57 A HN 0.246 nan 8.150 nan 0.000 0.487 58 I N -2.962 117.605 120.570 -0.005 0.000 5.010 58 I HA 0.136 4.306 4.170 0.000 0.000 0.329 58 I C 2.195 178.301 176.117 -0.018 0.000 1.229 58 I CA 0.845 62.136 61.300 -0.015 0.000 1.399 58 I CB -0.264 37.723 38.000 -0.022 0.000 1.459 58 I HN 0.095 nan 8.210 nan 0.000 0.500 59 A N 0.663 123.476 122.820 -0.012 0.000 2.076 59 A HA -0.171 4.149 4.320 0.000 0.000 0.220 59 A C 2.119 179.697 177.584 -0.011 0.000 1.160 59 A CA 1.581 53.609 52.037 -0.014 0.000 0.653 59 A CB -0.396 18.603 19.000 -0.001 0.000 0.801 59 A HN 0.369 nan 8.150 nan 0.000 0.455 60 E N -0.373 119.822 120.200 -0.008 0.000 2.012 60 E HA -0.200 4.150 4.350 0.000 0.000 0.197 60 E C 1.379 177.974 176.600 -0.009 0.000 1.007 60 E CA 1.275 57.671 56.400 -0.006 0.000 0.816 60 E CB -0.165 29.532 29.700 -0.005 0.000 0.762 60 E HN 0.778 nan 8.360 nan 0.000 0.451 61 Q N 0.587 120.380 119.800 -0.012 0.000 2.735 61 Q HA 0.157 4.497 4.340 0.000 0.000 0.380 61 Q C -0.995 174.995 176.000 -0.018 0.000 1.060 61 Q CA -0.178 55.617 55.803 -0.013 0.000 1.025 61 Q CB 0.172 28.902 28.738 -0.012 0.000 1.350 61 Q HN -0.026 nan 8.270 nan 0.000 0.424 62 L N 1.471 122.682 121.223 -0.020 0.000 2.372 62 L HA 0.343 4.683 4.340 0.000 0.000 0.273 62 L C 0.215 177.073 176.870 -0.020 0.000 0.989 62 L CA -0.032 54.789 54.840 -0.031 0.000 0.841 62 L CB 1.539 43.567 42.059 -0.051 0.000 1.225 62 L HN 0.214 nan 8.230 nan 0.000 0.414 63 K N 4.639 125.039 120.400 -0.001 0.000 2.044 63 K HA -0.042 4.278 4.320 0.000 0.000 0.204 63 K C -0.803 175.851 176.600 0.090 0.000 1.045 63 K CA 1.001 57.307 56.287 0.031 0.000 0.951 63 K CB 0.231 32.750 32.500 0.031 0.000 0.738 63 K HN 0.566 nan 8.250 nan 0.000 0.443 64 Y N 0.598 120.843 120.300 -0.091 0.000 2.330 64 Y HA 0.121 4.671 4.550 0.000 0.000 0.324 64 Y C 0.239 176.040 175.900 -0.165 0.000 1.093 64 Y CA -0.589 57.437 58.100 -0.123 0.000 1.103 64 Y CB 1.401 39.801 38.460 -0.100 0.000 1.183 64 Y HN 0.091 nan 8.280 nan 0.000 0.433 65 T N 0.712 114.884 114.554 -0.637 0.000 3.118 65 T HA 0.092 4.442 4.350 0.000 0.000 0.269 65 T C 0.799 175.201 174.700 -0.496 0.000 1.166 65 T CA 0.905 62.660 62.100 -0.575 0.000 1.073 65 T CB -0.333 68.014 68.868 -0.869 0.000 0.884 65 T HN 0.822 nan 8.240 nan 0.000 0.550 66 G N 0.693 109.210 108.800 -0.472 0.000 3.164 66 G HA2 0.553 4.513 3.960 0.000 0.000 0.312 66 G HA3 0.553 4.513 3.960 0.000 0.000 0.312 66 G C -1.055 173.888 174.900 0.072 0.000 1.530 66 G CA -0.644 44.345 45.100 -0.184 0.000 1.079 66 G HN 0.294 nan 8.290 nan 0.000 0.527 67 N N 0.845 119.548 118.700 0.004 0.000 3.046 67 N HA 0.192 4.932 4.740 0.000 0.000 0.243 67 N C 1.058 176.554 175.510 -0.023 0.000 1.452 67 N CA -0.728 52.337 53.050 0.025 0.000 0.882 67 N CB 1.512 40.035 38.487 0.060 0.000 1.425 67 N HN 0.106 nan 8.380 nan 0.000 0.517 68 K N 0.509 120.893 120.400 -0.026 0.000 2.071 68 K HA -0.252 4.068 4.320 0.000 0.000 0.217 68 K C 0.477 177.049 176.600 -0.047 0.000 1.054 68 K CA 2.736 58.998 56.287 -0.042 0.000 0.937 68 K CB -0.434 32.042 32.500 -0.039 0.000 0.719 68 K HN 0.594 nan 8.250 nan 0.000 0.454 69 D N -0.207 120.171 120.400 -0.037 0.000 2.106 69 D HA -0.164 4.476 4.640 0.000 0.000 0.194 69 D C 1.909 178.178 176.300 -0.052 0.000 0.988 69 D CA 1.949 55.925 54.000 -0.040 0.000 0.845 69 D CB -0.947 39.834 40.800 -0.031 0.000 0.990 69 D HN 0.368 nan 8.370 nan 0.000 0.448 70 A N 1.086 123.871 122.820 -0.059 0.000 1.906 70 A HA -0.238 4.082 4.320 0.000 0.000 0.222 70 A C 1.830 179.364 177.584 -0.083 0.000 1.282 70 A CA 2.680 54.666 52.037 -0.085 0.000 0.675 70 A CB -1.220 17.707 19.000 -0.121 0.000 0.838 70 A HN 0.318 nan 8.150 nan 0.000 0.469 71 A N -2.014 120.758 122.820 -0.080 0.000 3.029 71 A HA 0.574 4.894 4.320 0.000 0.000 0.251 71 A C 0.884 178.425 177.584 -0.072 0.000 1.749 71 A CA 1.086 53.079 52.037 -0.074 0.000 1.386 71 A CB -1.098 17.855 19.000 -0.077 0.000 1.043 71 A HN 1.801 nan 8.150 nan 0.000 0.638 72 A N -1.177 121.602 122.820 -0.068 0.000 1.902 72 A HA 0.402 4.722 4.320 0.000 0.000 0.171 72 A C 1.784 179.332 177.584 -0.060 0.000 2.094 72 A CA 0.958 52.952 52.037 -0.072 0.000 1.626 72 A CB -1.202 17.756 19.000 -0.069 0.000 1.568 72 A HN 1.382 nan 8.150 nan 0.000 0.280 73 A N 0.377 123.165 122.820 -0.053 0.000 1.902 73 A HA 0.110 4.430 4.320 0.000 0.000 0.217 73 A C 1.942 179.501 177.584 -0.041 0.000 1.181 73 A CA 2.133 54.144 52.037 -0.044 0.000 0.623 73 A CB -0.934 18.040 19.000 -0.044 0.000 0.818 73 A HN 0.910 nan 8.150 nan 0.000 0.443 74 V N 0.094 119.981 119.914 -0.044 0.000 2.688 74 V HA -0.186 3.934 4.120 0.000 0.000 0.256 74 V C 2.631 178.709 176.094 -0.028 0.000 1.084 74 V CA 1.688 63.970 62.300 -0.030 0.000 1.103 74 V CB -1.392 30.414 31.823 -0.028 0.000 0.688 74 V HN 0.625 nan 8.190 nan 0.000 0.480 75 G N 0.133 108.904 108.800 -0.049 0.000 2.394 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 75 G C 1.551 176.419 174.900 -0.053 0.000 1.165 75 G CA 0.864 45.922 45.100 -0.070 0.000 0.784 75 G HN 0.489 nan 8.290 nan 0.000 0.535 76 K N 1.207 121.582 120.400 -0.042 0.000 2.209 76 K HA 0.158 4.478 4.320 0.000 0.000 0.204 76 K C 2.386 178.975 176.600 -0.019 0.000 1.048 76 K CA 1.493 57.762 56.287 -0.029 0.000 0.940 76 K CB -0.405 32.080 32.500 -0.026 0.000 0.729 76 K HN 0.209 nan 8.250 nan 0.000 0.451 77 A N -0.318 122.493 122.820 -0.016 0.000 1.862 77 A HA 0.028 4.348 4.320 0.000 0.000 0.211 77 A C 2.217 179.802 177.584 0.002 0.000 1.220 77 A CA 1.156 53.191 52.037 -0.005 0.000 0.616 77 A CB -0.700 18.299 19.000 -0.002 0.000 0.878 77 A HN 0.053 nan 8.150 nan 0.000 0.453 78 V N 0.553 120.470 119.914 0.004 0.000 2.392 78 V HA -0.281 3.839 4.120 0.000 0.000 0.249 78 V C 3.027 179.126 176.094 0.008 0.000 1.059 78 V CA 2.002 64.311 62.300 0.016 0.000 1.051 78 V CB -1.392 30.447 31.823 0.027 0.000 0.658 78 V HN 0.601 nan 8.190 nan 0.000 0.455 79 A N -0.302 122.512 122.820 -0.009 0.000 1.883 79 A HA -0.218 4.102 4.320 0.000 0.000 0.217 79 A C 2.249 179.836 177.584 0.005 0.000 1.186 79 A CA 1.805 53.837 52.037 -0.008 0.000 0.624 79 A CB -0.424 18.562 19.000 -0.023 0.000 0.822 79 A HN 0.555 nan 8.150 nan 0.000 0.444 80 E N -0.226 119.976 120.200 0.003 0.000 2.072 80 E HA -0.156 4.194 4.350 0.000 0.000 0.191 80 E C 2.292 178.898 176.600 0.011 0.000 0.985 80 E CA 1.012 57.416 56.400 0.006 0.000 0.801 80 E CB -0.313 29.389 29.700 0.003 0.000 0.750 80 E HN 0.605 nan 8.360 nan 0.000 0.452 81 R N 0.657 121.165 120.500 0.013 0.000 2.075 81 R HA -0.020 4.320 4.340 0.000 0.000 0.232 81 R C 2.283 178.596 176.300 0.021 0.000 1.126 81 R CA 1.164 57.274 56.100 0.017 0.000 0.963 81 R CB -0.306 30.006 30.300 0.020 0.000 0.858 81 R HN 0.061 nan 8.270 nan 0.000 0.435 82 A N 0.843 123.678 122.820 0.025 0.000 2.168 82 A HA -0.068 4.252 4.320 0.000 0.000 0.215 82 A C 1.917 179.518 177.584 0.029 0.000 1.152 82 A CA 0.705 52.761 52.037 0.031 0.000 0.716 82 A CB -0.101 18.923 19.000 0.040 0.000 0.794 82 A HN 0.211 nan 8.150 nan 0.000 0.465 83 L N -1.245 119.992 121.223 0.023 0.000 2.416 83 L HA 0.131 4.471 4.340 0.000 0.000 0.216 83 L C 1.992 178.873 176.870 0.018 0.000 1.098 83 L CA 1.220 56.073 54.840 0.022 0.000 0.840 83 L CB -0.204 41.866 42.059 0.018 0.000 0.981 83 L HN 0.349 nan 8.230 nan 0.000 0.462 84 E N 0.352 120.562 120.200 0.017 0.000 2.007 84 E HA -0.202 4.148 4.350 0.000 0.000 0.194 84 E C 1.621 178.229 176.600 0.015 0.000 0.999 84 E CA 1.193 57.601 56.400 0.014 0.000 0.811 84 E CB 0.096 29.804 29.700 0.013 0.000 0.762 84 E HN 0.286 nan 8.360 nan 0.000 0.450 85 K N -0.839 119.571 120.400 0.016 0.000 2.486 85 K HA 0.010 4.330 4.320 0.000 0.000 0.194 85 K C 1.141 177.752 176.600 0.017 0.000 1.033 85 K CA 0.786 57.083 56.287 0.016 0.000 1.004 85 K CB 0.365 32.875 32.500 0.016 0.000 0.798 85 K HN 0.405 nan 8.250 nan 0.000 0.495 86 G N 1.472 110.284 108.800 0.019 0.000 2.157 86 G HA2 -0.174 3.786 3.960 0.000 0.000 0.239 86 G HA3 -0.174 3.786 3.960 0.000 0.000 0.239 86 G C 0.200 175.115 174.900 0.025 0.000 0.982 86 G CA -0.224 44.889 45.100 0.021 0.000 0.650 86 G HN 0.196 nan 8.290 nan 0.000 0.527 87 I N 2.104 122.691 120.570 0.028 0.000 2.382 87 I HA 0.177 4.347 4.170 0.000 0.000 0.297 87 I C 0.985 177.127 176.117 0.042 0.000 1.172 87 I CA 0.509 61.829 61.300 0.033 0.000 1.825 87 I CB -1.083 36.937 38.000 0.034 0.000 1.509 87 I HN 0.485 nan 8.210 nan 0.000 0.842 88 K N 4.021 124.446 120.400 0.042 0.000 2.164 88 K HA 0.459 4.779 4.320 0.000 0.000 0.258 88 K C -0.295 176.340 176.600 0.058 0.000 0.951 88 K CA -0.710 55.608 56.287 0.052 0.000 0.844 88 K CB 2.368 34.895 32.500 0.045 0.000 1.099 88 K HN 0.322 nan 8.250 nan 0.000 0.435 89 D N 1.249 121.696 120.400 0.078 0.000 4.704 89 D HA -0.144 4.496 4.640 0.000 0.000 0.225 89 D C -0.830 175.519 176.300 0.081 0.000 1.436 89 D CA 0.759 54.806 54.000 0.079 0.000 1.085 89 D CB -0.351 40.479 40.800 0.051 0.000 0.518 89 D HN 0.568 nan 8.370 nan 0.000 0.246 90 V N 0.570 120.550 119.914 0.111 0.000 5.434 90 V HA 0.828 4.948 4.120 0.000 0.000 0.314 90 V C -0.189 175.982 176.094 0.128 0.000 1.666 90 V CA 0.034 62.397 62.300 0.105 0.000 0.768 90 V CB 1.384 33.273 31.823 0.109 0.000 1.288 90 V HN 0.625 nan 8.190 nan 0.000 0.436 91 S N 0.113 115.908 115.700 0.157 0.000 2.536 91 S HA 0.717 5.187 4.470 0.000 0.000 0.271 91 S C -1.546 173.214 174.600 0.266 0.000 1.134 91 S CA -0.124 58.184 58.200 0.181 0.000 0.897 91 S CB 1.926 65.183 63.200 0.095 0.000 1.094 91 S HN 0.789 nan 8.310 nan 0.000 0.473 92 F N 3.579 123.639 119.950 0.183 0.000 2.390 92 F HA 0.329 4.856 4.527 0.000 0.000 0.361 92 F C 0.069 175.952 175.800 0.138 0.000 1.124 92 F CA -0.862 57.260 58.000 0.204 0.000 1.149 92 F CB 0.463 39.680 39.000 0.361 0.000 1.160 92 F HN 0.506 nan 8.300 nan 0.000 0.501 93 D N 6.744 126.892 120.400 -0.420 0.000 2.411 93 D HA 0.079 4.719 4.640 0.000 0.000 0.225 93 D C 1.251 177.220 176.300 -0.551 0.000 1.156 93 D CA -0.293 53.503 54.000 -0.339 0.000 0.874 93 D CB 0.717 41.412 40.800 -0.175 0.000 1.034 93 D HN 0.812 nan 8.370 nan 0.000 0.502 94 R N 1.596 121.904 120.500 -0.321 0.000 2.285 94 R HA -0.047 4.293 4.340 0.000 0.000 0.213 94 R C 0.502 176.848 176.300 0.077 0.000 1.068 94 R CA 0.434 56.483 56.100 -0.085 0.000 1.004 94 R CB -0.213 30.231 30.300 0.240 0.000 0.873 94 R HN 0.266 nan 8.270 nan 0.000 0.467 95 S N -0.628 115.071 115.700 -0.001 0.000 3.695 95 S HA -0.111 4.359 4.470 0.000 0.000 0.310 95 S C 1.020 175.532 174.600 -0.147 0.000 1.166 95 S CA 0.747 58.953 58.200 0.011 0.000 0.882 95 S CB -1.818 61.499 63.200 0.194 0.000 0.949 95 S HN 1.019 nan 8.310 nan 0.000 0.540 96 G N -0.056 108.682 108.800 -0.103 0.000 2.458 96 G HA2 -0.350 3.610 3.960 0.000 0.000 0.237 96 G HA3 -0.350 3.610 3.960 0.000 0.000 0.237 96 G C 0.094 174.914 174.900 -0.133 0.000 1.113 96 G CA 0.200 45.196 45.100 -0.173 0.000 0.655 96 G HN 0.764 nan 8.290 nan 0.000 0.513 97 F N 2.236 122.220 119.950 0.057 0.000 2.602 97 F HA 0.462 4.989 4.527 0.000 0.000 0.367 97 F C 1.145 177.010 175.800 0.110 0.000 1.126 97 F CA 0.346 58.387 58.000 0.069 0.000 1.321 97 F CB 0.372 39.413 39.000 0.068 0.000 1.094 97 F HN 0.308 nan 8.300 nan 0.000 0.594 98 Q N 1.467 121.442 119.800 0.292 0.000 2.349 98 Q HA -0.051 4.289 4.340 0.000 0.000 0.287 98 Q C -0.814 175.385 176.000 0.331 0.000 1.044 98 Q CA 0.233 56.187 55.803 0.250 0.000 0.918 98 Q CB 0.154 28.991 28.738 0.166 0.000 1.242 98 Q HN 0.573 nan 8.270 nan 0.000 0.405 99 Y N 4.866 125.301 120.300 0.226 0.000 2.735 99 Y HA 0.059 4.609 4.550 0.000 0.000 0.354 99 Y C 0.271 176.307 175.900 0.227 0.000 1.288 99 Y CA 0.465 58.708 58.100 0.239 0.000 1.836 99 Y CB -0.155 38.444 38.460 0.231 0.000 1.920 99 Y HN 0.802 nan 8.280 nan 0.000 0.438 100 H N 0.054 119.095 119.070 -0.047 0.000 3.329 100 H HA 0.296 4.852 4.556 0.000 0.000 0.234 100 H C 0.716 175.994 175.328 -0.084 0.000 0.957 100 H CA 0.963 56.987 56.048 -0.040 0.000 1.066 100 H CB 0.511 30.297 29.762 0.040 0.000 1.435 100 H HN 0.622 nan 8.280 nan 0.000 0.513 101 G N 0.745 109.525 108.800 -0.033 0.000 3.267 101 G HA2 0.160 4.120 3.960 0.000 0.000 0.200 101 G HA3 0.160 4.120 3.960 0.000 0.000 0.200 101 G C 0.996 175.830 174.900 -0.109 0.000 1.603 101 G CA -0.330 44.716 45.100 -0.090 0.000 0.753 101 G HN 0.122 nan 8.290 nan 0.000 0.755 102 R N -0.408 120.055 120.500 -0.061 0.000 2.154 102 R HA -0.117 4.223 4.340 0.000 0.000 0.248 102 R C 2.468 178.720 176.300 -0.079 0.000 1.155 102 R CA 1.489 57.543 56.100 -0.077 0.000 0.979 102 R CB -0.464 29.789 30.300 -0.079 0.000 0.869 102 R HN 0.246 nan 8.270 nan 0.000 0.452 103 V N 0.213 120.095 119.914 -0.054 0.000 2.407 103 V HA -0.201 3.919 4.120 0.000 0.000 0.245 103 V C 2.305 178.281 176.094 -0.197 0.000 1.041 103 V CA 1.503 63.810 62.300 0.012 0.000 1.040 103 V CB -0.490 31.445 31.823 0.186 0.000 0.671 103 V HN 0.341 nan 8.190 nan 0.000 0.455 104 Q N -0.155 119.395 119.800 -0.416 0.000 2.291 104 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 104 Q C 2.041 177.822 176.000 -0.364 0.000 0.976 104 Q CA 1.598 56.970 55.803 -0.719 0.000 0.875 104 Q CB -0.059 28.316 28.738 -0.604 0.000 0.927 104 Q HN 0.686 nan 8.270 nan 0.000 0.450 105 A N -0.046 122.632 122.820 -0.237 0.000 1.901 105 A HA -0.024 4.296 4.320 0.000 0.000 0.210 105 A C 1.765 179.252 177.584 -0.162 0.000 1.208 105 A CA 0.317 52.256 52.037 -0.164 0.000 0.644 105 A CB -0.479 18.446 19.000 -0.125 0.000 0.863 105 A HN 0.405 nan 8.150 nan 0.000 0.454 106 L N 0.226 121.361 121.223 -0.148 0.000 2.127 106 L HA -0.102 4.238 4.340 0.000 0.000 0.211 106 L C 2.457 179.167 176.870 -0.267 0.000 1.089 106 L CA 1.901 56.658 54.840 -0.138 0.000 0.757 106 L CB -0.715 41.315 42.059 -0.049 0.000 0.899 106 L HN 0.391 nan 8.230 nan 0.000 0.434 107 A N 0.390 122.962 122.820 -0.413 0.000 1.821 107 A HA -0.220 4.100 4.320 0.000 0.000 0.215 107 A C 1.848 178.978 177.584 -0.756 0.000 1.214 107 A CA 1.496 53.014 52.037 -0.866 0.000 0.608 107 A CB -1.270 17.243 19.000 -0.811 0.000 0.862 107 A HN 0.612 nan 8.150 nan 0.000 0.448 108 D N 0.711 120.925 120.400 -0.311 0.000 2.265 108 D HA 0.034 4.674 4.640 0.000 0.000 0.208 108 D C 1.205 177.435 176.300 -0.117 0.000 0.977 108 D CA 1.020 54.981 54.000 -0.064 0.000 0.871 108 D CB -0.530 40.317 40.800 0.077 0.000 0.925 108 D HN 0.389 nan 8.370 nan 0.000 0.485 109 A N -0.367 122.350 122.820 -0.172 0.000 2.233 109 A HA 0.518 4.838 4.320 0.000 0.000 0.230 109 A C 1.350 178.845 177.584 -0.149 0.000 1.347 109 A CA 0.535 52.494 52.037 -0.129 0.000 1.087 109 A CB -0.741 18.189 19.000 -0.117 0.000 0.871 109 A HN 0.423 nan 8.150 nan 0.000 0.519 110 A N -1.310 121.398 122.820 -0.187 0.000 2.574 110 A HA 0.375 4.695 4.320 0.000 0.000 0.246 110 A C 1.248 178.789 177.584 -0.070 0.000 1.025 110 A CA 0.314 52.251 52.037 -0.167 0.000 1.043 110 A CB 0.141 18.973 19.000 -0.280 0.000 1.177 110 A HN 0.415 nan 8.150 nan 0.000 0.526 111 R N 0.364 120.869 120.500 0.009 0.000 2.276 111 R HA 0.088 4.428 4.340 0.000 0.000 0.195 111 R C 1.675 178.018 176.300 0.071 0.000 0.908 111 R CA 1.062 57.238 56.100 0.128 0.000 1.083 111 R CB 0.141 30.620 30.300 0.299 0.000 1.182 111 R HN 0.587 nan 8.270 nan 0.000 0.608 112 E N 0.447 120.671 120.200 0.041 0.000 2.001 112 E HA -0.112 4.238 4.350 0.000 0.000 0.195 112 E C 1.090 177.699 176.600 0.016 0.000 1.002 112 E CA 1.288 57.703 56.400 0.025 0.000 0.819 112 E CB -0.254 29.454 29.700 0.013 0.000 0.769 112 E HN 0.223 nan 8.360 nan 0.000 0.454 113 A N 1.263 124.085 122.820 0.004 0.000 2.462 113 A HA 0.449 4.769 4.320 0.000 0.000 0.261 113 A C 0.497 178.082 177.584 0.003 0.000 1.323 113 A CA 0.203 52.241 52.037 0.002 0.000 0.913 113 A CB 0.064 19.061 19.000 -0.005 0.000 1.028 113 A HN 0.326 nan 8.150 nan 0.000 0.511 114 G N -0.788 108.018 108.800 0.009 0.000 3.022 114 G HA2 0.533 4.493 3.960 0.000 0.000 0.284 114 G HA3 0.533 4.493 3.960 0.000 0.000 0.284 114 G C 0.002 174.924 174.900 0.037 0.000 1.375 114 G CA -0.614 44.493 45.100 0.012 0.000 0.902 114 G HN 0.315 nan 8.290 nan 0.000 0.538 115 L N -1.807 119.443 121.223 0.046 0.000 2.394 115 L HA 0.461 4.801 4.340 0.000 0.000 0.229 115 L C -0.272 176.665 176.870 0.113 0.000 1.225 115 L CA -0.129 54.752 54.840 0.069 0.000 0.829 115 L CB -0.594 41.507 42.059 0.070 0.000 1.195 115 L HN 0.315 nan 8.230 nan 0.000 0.548 116 Q N 0.784 120.651 119.800 0.111 0.000 2.503 116 Q HA 0.412 4.752 4.340 0.000 0.000 0.227 116 Q C -0.425 175.670 176.000 0.159 0.000 1.109 116 Q CA 0.016 55.890 55.803 0.118 0.000 0.922 116 Q CB 0.307 29.079 28.738 0.055 0.000 1.249 116 Q HN 0.491 nan 8.270 nan 0.000 0.530 117 F N 0.000 119.955 119.950 0.009 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 0.020 0.000 1.383 117 F CB 0.000 39.010 39.000 0.017 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574