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 3ofq_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 0.000 176.312 176.300 0.021 0.000 2.045 2 D CA 0.000 54.009 54.000 0.014 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 K N 0.894 121.311 120.400 0.028 0.000 11.197 3 K HA -0.358 3.962 4.320 0.000 0.000 0.525 3 K C 1.345 177.967 176.600 0.037 0.000 0.404 3 K CA 2.421 58.734 56.287 0.044 0.000 1.896 3 K CB -0.938 31.595 32.500 0.054 0.000 0.797 3 K HN 0.279 nan 8.250 nan 0.000 1.255 4 K N 0.215 120.635 120.400 0.033 0.000 2.076 4 K HA 0.196 4.516 4.320 0.000 0.000 0.204 4 K C 1.598 178.194 176.600 -0.007 0.000 1.051 4 K CA 1.704 58.002 56.287 0.018 0.000 0.949 4 K CB 0.056 32.573 32.500 0.028 0.000 0.726 4 K HN 0.305 nan 8.250 nan 0.000 0.443 5 S N 0.010 115.709 115.700 -0.002 0.000 2.603 5 S HA 0.017 4.487 4.470 0.000 0.000 0.229 5 S C 1.318 175.911 174.600 -0.012 0.000 0.972 5 S CA 0.704 58.899 58.200 -0.009 0.000 0.935 5 S CB 0.100 63.298 63.200 -0.003 0.000 0.769 5 S HN 0.410 nan 8.310 nan 0.000 0.536 6 A N 0.942 123.756 122.820 -0.011 0.000 2.070 6 A HA 0.279 4.599 4.320 0.000 0.000 0.202 6 A C 1.864 179.427 177.584 -0.034 0.000 1.277 6 A CA -0.093 51.936 52.037 -0.013 0.000 0.872 6 A CB -0.019 18.982 19.000 0.001 0.000 0.933 6 A HN 0.328 nan 8.150 nan 0.000 0.475 7 R N 0.005 120.474 120.500 -0.053 0.000 2.060 7 R HA -0.001 4.339 4.340 0.000 0.000 0.218 7 R C 1.684 177.897 176.300 -0.146 0.000 1.200 7 R CA 1.439 57.462 56.100 -0.129 0.000 0.935 7 R CB -0.645 29.548 30.300 -0.178 0.000 0.814 7 R HN 0.227 nan 8.270 nan 0.000 0.460 8 I N 1.760 122.250 120.570 -0.134 0.000 2.889 8 I HA -0.503 3.667 4.170 0.000 0.000 0.209 8 I C 2.579 178.640 176.117 -0.094 0.000 0.878 8 I CA 2.763 63.995 61.300 -0.113 0.000 1.175 8 I CB -0.704 37.253 38.000 -0.072 0.000 0.900 8 I HN 0.458 nan 8.210 nan 0.000 0.357 9 R N 0.921 121.382 120.500 -0.065 0.000 2.170 9 R HA -0.190 4.150 4.340 0.000 0.000 0.242 9 R C 2.193 178.464 176.300 -0.047 0.000 1.145 9 R CA 1.642 57.713 56.100 -0.048 0.000 0.984 9 R CB -0.704 29.575 30.300 -0.034 0.000 0.869 9 R HN 0.413 nan 8.270 nan 0.000 0.455 10 R N 0.679 121.145 120.500 -0.056 0.000 2.103 10 R HA -0.106 4.234 4.340 0.000 0.000 0.242 10 R C 2.153 178.427 176.300 -0.043 0.000 1.142 10 R CA 1.860 57.934 56.100 -0.044 0.000 0.960 10 R CB -0.321 29.949 30.300 -0.051 0.000 0.858 10 R HN 0.415 nan 8.270 nan 0.000 0.439 11 A N -0.080 122.699 122.820 -0.068 0.000 2.275 11 A HA 0.053 4.373 4.320 0.000 0.000 0.212 11 A C 1.626 179.179 177.584 -0.051 0.000 1.201 11 A CA 0.364 52.365 52.037 -0.059 0.000 0.843 11 A CB 0.057 19.004 19.000 -0.088 0.000 0.873 11 A HN 0.171 nan 8.150 nan 0.000 0.492 12 T N -0.439 114.086 114.554 -0.049 0.000 3.072 12 T HA -0.063 4.287 4.350 0.000 0.000 0.266 12 T C 1.832 176.515 174.700 -0.029 0.000 1.127 12 T CA 1.204 63.280 62.100 -0.040 0.000 1.107 12 T CB -0.193 68.651 68.868 -0.039 0.000 0.910 12 T HN 0.634 nan 8.240 nan 0.000 0.513 13 R N 0.605 121.090 120.500 -0.025 0.000 2.276 13 R HA 0.225 4.565 4.340 0.000 0.000 0.203 13 R C 2.010 178.301 176.300 -0.015 0.000 1.017 13 R CA 0.813 56.903 56.100 -0.017 0.000 1.010 13 R CB -0.080 30.212 30.300 -0.013 0.000 0.900 13 R HN 0.348 nan 8.270 nan 0.000 0.469 14 A N 0.770 123.579 122.820 -0.019 0.000 1.944 14 A HA 0.117 4.437 4.320 0.000 0.000 0.209 14 A C 1.943 179.515 177.584 -0.019 0.000 1.328 14 A CA 0.031 52.059 52.037 -0.015 0.000 0.693 14 A CB -0.120 18.872 19.000 -0.013 0.000 0.994 14 A HN 0.247 nan 8.150 nan 0.000 0.485 15 R N -0.510 119.973 120.500 -0.028 0.000 2.119 15 R HA -0.163 4.177 4.340 0.000 0.000 0.246 15 R C 2.238 178.525 176.300 -0.022 0.000 1.146 15 R CA 1.840 57.923 56.100 -0.029 0.000 0.962 15 R CB -0.252 30.025 30.300 -0.038 0.000 0.863 15 R HN 0.276 nan 8.270 nan 0.000 0.442 16 R N 0.711 121.198 120.500 -0.021 0.000 2.153 16 R HA 0.027 4.367 4.340 0.000 0.000 0.218 16 R C 1.964 178.256 176.300 -0.013 0.000 1.072 16 R CA 1.054 57.144 56.100 -0.017 0.000 0.990 16 R CB -0.011 30.278 30.300 -0.018 0.000 0.889 16 R HN -0.025 nan 8.270 nan 0.000 0.452 17 K N 0.182 120.574 120.400 -0.012 0.000 2.116 17 K HA 0.017 4.337 4.320 0.000 0.000 0.203 17 K C 1.693 178.289 176.600 -0.007 0.000 1.052 17 K CA 0.929 57.210 56.287 -0.009 0.000 0.952 17 K CB -0.063 32.432 32.500 -0.008 0.000 0.729 17 K HN 0.222 nan 8.250 nan 0.000 0.446 18 L N 0.763 121.982 121.223 -0.008 0.000 2.362 18 L HA -0.160 4.180 4.340 0.000 0.000 0.219 18 L C 2.357 179.224 176.870 -0.005 0.000 1.134 18 L CA 0.800 55.638 54.840 -0.004 0.000 0.807 18 L CB -0.080 41.976 42.059 -0.005 0.000 0.927 18 L HN 0.193 nan 8.230 nan 0.000 0.447 19 Q N -0.069 119.726 119.800 -0.008 0.000 2.204 19 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 19 Q C 1.934 177.931 176.000 -0.006 0.000 0.946 19 Q CA 0.822 56.620 55.803 -0.008 0.000 0.859 19 Q CB 0.170 28.902 28.738 -0.011 0.000 0.946 19 Q HN 0.336 nan 8.270 nan 0.000 0.474 20 E N -0.729 119.467 120.200 -0.006 0.000 2.515 20 E HA -0.119 4.231 4.350 0.000 0.000 0.201 20 E C 0.680 177.278 176.600 -0.004 0.000 1.071 20 E CA 0.462 56.859 56.400 -0.005 0.000 0.880 20 E CB 0.215 29.911 29.700 -0.006 0.000 0.828 20 E HN 0.374 nan 8.360 nan 0.000 0.540 21 L N -2.354 118.867 121.223 -0.003 0.000 2.691 21 L HA 0.415 4.755 4.340 0.000 0.000 0.185 21 L C 1.260 178.131 176.870 0.001 0.000 1.081 21 L CA 0.149 54.989 54.840 -0.001 0.000 0.865 21 L CB 0.355 42.414 42.059 -0.001 0.000 1.370 21 L HN 0.221 nan 8.230 nan 0.000 0.488 22 G N -0.108 108.694 108.800 0.002 0.000 2.358 22 G HA2 0.299 4.259 3.960 0.000 0.000 0.198 22 G HA3 0.299 4.259 3.960 0.000 0.000 0.198 22 G C -0.098 174.809 174.900 0.010 0.000 1.220 22 G CA -0.444 44.659 45.100 0.005 0.000 1.187 22 G HN 1.181 nan 8.290 nan 0.000 0.544 23 A N -2.768 120.061 122.820 0.014 0.000 6.225 23 A HA 0.477 4.797 4.320 0.000 0.000 0.246 23 A C 1.042 178.640 177.584 0.024 0.000 2.218 23 A CA 2.338 54.388 52.037 0.022 0.000 0.703 23 A CB -1.974 17.044 19.000 0.029 0.000 0.991 23 A HN 3.124 nan 8.150 nan 0.000 0.360 24 T N -1.648 112.927 114.554 0.035 0.000 2.893 24 T HA 0.750 5.100 4.350 0.000 0.000 0.291 24 T C -0.265 174.461 174.700 0.043 0.000 1.028 24 T CA -0.244 61.876 62.100 0.033 0.000 0.995 24 T CB 1.483 70.373 68.868 0.036 0.000 1.051 24 T HN 0.971 nan 8.240 nan 0.000 0.470 25 R N 0.986 121.500 120.500 0.023 0.000 2.573 25 R HA 0.619 4.959 4.340 0.000 0.000 0.272 25 R C -0.882 175.423 176.300 0.008 0.000 1.009 25 R CA -1.048 55.056 56.100 0.007 0.000 1.059 25 R CB 1.002 31.286 30.300 -0.028 0.000 1.112 25 R HN 0.488 nan 8.270 nan 0.000 0.517 26 L N 2.477 123.681 121.223 -0.032 0.000 2.435 26 L HA 0.236 4.576 4.340 0.000 0.000 0.253 26 L C -0.945 175.845 176.870 -0.133 0.000 1.087 26 L CA -0.443 54.385 54.840 -0.021 0.000 0.950 26 L CB 1.336 43.472 42.059 0.127 0.000 1.304 26 L HN 0.313 nan 8.230 nan 0.000 0.453 27 V N 4.751 124.635 119.914 -0.051 0.000 2.416 27 V HA -0.024 4.096 4.120 0.000 0.000 0.260 27 V C 0.560 176.689 176.094 0.058 0.000 1.018 27 V CA 0.285 62.569 62.300 -0.026 0.000 1.120 27 V CB 0.616 32.437 31.823 -0.003 0.000 1.081 27 V HN 0.483 nan 8.190 nan 0.000 0.474 28 V N 7.016 126.954 119.914 0.041 0.000 2.339 28 V HA 0.278 4.398 4.120 0.000 0.000 0.261 28 V C 0.238 176.542 176.094 0.349 0.000 1.058 28 V CA -0.329 62.081 62.300 0.183 0.000 0.897 28 V CB 0.481 32.420 31.823 0.193 0.000 1.052 28 V HN 0.889 nan 8.190 nan 0.000 0.480 29 H N 7.537 126.767 119.070 0.267 0.000 2.623 29 H HA 0.382 4.939 4.556 0.000 0.000 0.299 29 H C 0.318 175.789 175.328 0.238 0.000 1.052 29 H CA -0.724 55.529 56.048 0.342 0.000 1.231 29 H CB 0.731 30.605 29.762 0.187 0.000 1.389 29 H HN 0.763 nan 8.280 nan 0.000 0.469 30 R N 3.001 123.209 120.500 -0.486 0.000 2.649 30 R HA 0.192 4.532 4.340 0.000 0.000 0.270 30 R C -0.788 175.217 176.300 -0.492 0.000 1.105 30 R CA 0.096 55.827 56.100 -0.615 0.000 1.193 30 R CB 0.944 30.602 30.300 -1.071 0.000 1.120 30 R HN 0.688 nan 8.270 nan 0.000 0.561 31 T N 1.487 115.891 114.554 -0.250 0.000 3.289 31 T HA 0.217 4.567 4.350 0.000 0.000 0.370 31 T C -2.487 172.186 174.700 -0.045 0.000 1.546 31 T CA -1.258 60.783 62.100 -0.097 0.000 1.144 31 T CB 1.574 70.488 68.868 0.077 0.000 1.379 31 T HN 0.430 nan 8.240 nan 0.000 0.478 32 P HA -0.049 nan 4.420 nan 0.000 0.219 32 P C 0.913 178.232 177.300 0.031 0.000 1.144 32 P CA 1.032 64.150 63.100 0.029 0.000 0.806 32 P CB 0.147 31.877 31.700 0.051 0.000 0.771 33 R N -2.956 117.533 120.500 -0.017 0.000 2.509 33 R HA 0.172 4.512 4.340 0.000 0.000 0.297 33 R C -0.113 175.864 176.300 -0.539 0.000 0.951 33 R CA 0.073 56.046 56.100 -0.212 0.000 1.103 33 R CB 0.469 30.756 30.300 -0.021 0.000 1.283 33 R HN 0.236 nan 8.270 nan 0.000 0.534 34 H N -1.655 117.276 119.070 -0.231 0.000 2.905 34 H HA 0.486 5.042 4.556 0.000 0.000 0.280 34 H C -1.418 173.695 175.328 -0.358 0.000 1.445 34 H CA -0.651 55.189 56.048 -0.347 0.000 1.165 34 H CB 1.532 31.051 29.762 -0.406 0.000 1.857 34 H HN -0.173 nan 8.280 nan 0.000 0.567 35 I N 1.052 121.379 120.570 -0.405 0.000 2.722 35 I HA 0.229 4.399 4.170 0.000 0.000 0.292 35 I C -1.264 174.575 176.117 -0.464 0.000 1.267 35 I CA -0.621 60.496 61.300 -0.305 0.000 1.036 35 I CB 1.482 39.379 38.000 -0.173 0.000 1.281 35 I HN 0.602 nan 8.210 nan 0.000 0.423 36 Y N 2.942 123.270 120.300 0.046 0.000 2.753 36 Y HA 0.899 5.449 4.550 0.000 0.000 0.324 36 Y C 0.255 176.204 175.900 0.081 0.000 1.147 36 Y CA -0.991 57.156 58.100 0.077 0.000 1.173 36 Y CB 1.799 40.334 38.460 0.125 0.000 1.361 36 Y HN 0.634 nan 8.280 nan 0.000 0.545 37 A N 0.966 123.944 122.820 0.263 0.000 2.590 37 A HA 0.582 4.902 4.320 0.000 0.000 0.309 37 A C -1.974 175.683 177.584 0.123 0.000 1.039 37 A CA -0.880 51.255 52.037 0.162 0.000 0.824 37 A CB 0.956 20.032 19.000 0.128 0.000 1.247 37 A HN 0.648 nan 8.150 nan 0.000 0.394 38 Q N 1.078 120.930 119.800 0.085 0.000 2.426 38 Q HA 0.667 5.007 4.340 0.000 0.000 0.278 38 Q C -1.442 174.582 176.000 0.039 0.000 1.007 38 Q CA -1.067 54.770 55.803 0.057 0.000 0.850 38 Q CB 2.015 30.778 28.738 0.041 0.000 1.427 38 Q HN 0.591 nan 8.270 nan 0.000 0.391 39 V N 2.861 122.797 119.914 0.036 0.000 2.481 39 V HA 0.533 4.653 4.120 0.000 0.000 0.286 39 V C -0.256 175.849 176.094 0.019 0.000 1.042 39 V CA -0.310 62.010 62.300 0.033 0.000 0.928 39 V CB 1.077 32.923 31.823 0.038 0.000 0.986 39 V HN 0.649 nan 8.190 nan 0.000 0.462 40 I N 3.797 124.376 120.570 0.014 0.000 2.534 40 I HA 0.528 4.698 4.170 0.000 0.000 0.286 40 I C 0.412 176.533 176.117 0.007 0.000 1.094 40 I CA -0.573 60.730 61.300 0.005 0.000 1.055 40 I CB 1.779 39.775 38.000 -0.007 0.000 1.225 40 I HN 0.684 nan 8.210 nan 0.000 0.435 41 A N 7.271 130.095 122.820 0.007 0.000 2.492 41 A HA 0.313 4.633 4.320 0.000 0.000 0.236 41 A C -2.078 175.507 177.584 0.003 0.000 1.078 41 A CA -0.761 51.281 52.037 0.007 0.000 0.773 41 A CB -0.538 18.466 19.000 0.006 0.000 1.023 41 A HN 0.544 nan 8.150 nan 0.000 0.504 42 P HA 0.006 nan 4.420 nan 0.000 0.251 42 P C -0.117 177.181 177.300 -0.004 0.000 1.624 42 P CA 0.874 63.974 63.100 -0.000 0.000 0.907 42 P CB -0.299 31.402 31.700 0.002 0.000 1.867 43 N N -1.380 117.317 118.700 -0.006 0.000 2.066 43 N HA 0.042 4.782 4.740 0.000 0.000 0.232 43 N C 1.293 176.795 175.510 -0.013 0.000 1.316 43 N CA 0.811 53.856 53.050 -0.008 0.000 0.847 43 N CB -0.390 38.094 38.487 -0.006 0.000 1.165 43 N HN 0.163 nan 8.380 nan 0.000 0.471 44 G N 0.218 109.009 108.800 -0.014 0.000 2.234 44 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 44 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 44 G C 0.943 175.831 174.900 -0.020 0.000 0.987 44 G CA 1.202 46.290 45.100 -0.020 0.000 0.625 44 G HN 0.701 nan 8.290 nan 0.000 0.532 45 S N 0.093 115.784 115.700 -0.015 0.000 2.303 45 S HA 0.139 4.609 4.470 0.000 0.000 0.207 45 S C 1.026 175.618 174.600 -0.013 0.000 1.025 45 S CA 1.333 59.524 58.200 -0.015 0.000 0.953 45 S CB -0.142 63.051 63.200 -0.012 0.000 0.932 45 S HN 0.625 nan 8.310 nan 0.000 0.472 46 E N 1.228 121.423 120.200 -0.008 0.000 2.316 46 E HA 0.235 4.585 4.350 0.000 0.000 0.275 46 E C -1.307 175.291 176.600 -0.003 0.000 1.029 46 E CA -0.270 56.127 56.400 -0.005 0.000 0.871 46 E CB 0.958 30.657 29.700 -0.002 0.000 1.022 46 E HN 0.246 nan 8.360 nan 0.000 0.418 47 V N 7.777 127.690 119.914 -0.002 0.000 2.218 47 V HA 0.040 4.160 4.120 0.000 0.000 0.261 47 V C 1.517 177.616 176.094 0.008 0.000 1.142 47 V CA -0.116 62.185 62.300 0.002 0.000 0.965 47 V CB 0.164 31.987 31.823 -0.000 0.000 1.190 47 V HN 0.881 nan 8.190 nan 0.000 0.478 48 L N 3.164 124.394 121.223 0.011 0.000 1.976 48 L HA -0.174 4.166 4.340 0.000 0.000 0.223 48 L C 0.794 177.674 176.870 0.017 0.000 1.081 48 L CA 1.918 56.766 54.840 0.014 0.000 0.784 48 L CB 0.013 42.082 42.059 0.018 0.000 0.896 48 L HN 0.464 nan 8.230 nan 0.000 0.438 49 V N -3.031 116.896 119.914 0.022 0.000 3.160 49 V HA 0.883 5.003 4.120 0.000 0.000 0.310 49 V C -0.791 175.321 176.094 0.031 0.000 1.181 49 V CA -0.388 61.928 62.300 0.026 0.000 1.047 49 V CB 1.672 33.512 31.823 0.029 0.000 1.068 49 V HN 0.235 nan 8.190 nan 0.000 0.441 50 A N 0.712 123.553 122.820 0.035 0.000 2.596 50 A HA 0.873 5.193 4.320 0.000 0.000 0.305 50 A C -1.063 176.550 177.584 0.048 0.000 1.032 50 A CA 0.108 52.172 52.037 0.046 0.000 0.776 50 A CB 0.948 19.975 19.000 0.045 0.000 1.253 50 A HN 2.312 nan 8.150 nan 0.000 0.402 51 A N 1.342 124.197 122.820 0.058 0.000 2.429 51 A HA 0.895 5.215 4.320 0.000 0.000 0.289 51 A C -0.167 177.450 177.584 0.055 0.000 1.043 51 A CA 0.266 52.331 52.037 0.047 0.000 0.722 51 A CB 1.341 20.359 19.000 0.031 0.000 1.243 51 A HN 1.523 nan 8.150 nan 0.000 0.415 52 S N -0.347 115.382 115.700 0.048 0.000 3.255 52 S HA 0.700 5.170 4.470 0.000 0.000 0.305 52 S C 1.444 176.019 174.600 -0.042 0.000 1.067 52 S CA 0.369 58.576 58.200 0.012 0.000 0.966 52 S CB 1.165 64.428 63.200 0.105 0.000 1.366 52 S HN 1.233 nan 8.310 nan 0.000 0.717 53 T N -1.689 112.799 114.554 -0.110 0.000 3.056 53 T HA 0.110 4.460 4.350 0.000 0.000 0.241 53 T C 1.639 176.342 174.700 0.006 0.000 1.006 53 T CA 0.853 62.916 62.100 -0.063 0.000 1.115 53 T CB -0.574 68.240 68.868 -0.089 0.000 0.939 53 T HN 0.213 nan 8.240 nan 0.000 0.462 54 V N 1.792 121.702 119.914 -0.006 0.000 3.140 54 V HA 0.045 4.165 4.120 0.000 0.000 0.269 54 V C 0.773 176.874 176.094 0.011 0.000 1.149 54 V CA 0.966 63.263 62.300 -0.006 0.000 1.162 54 V CB -1.055 30.683 31.823 -0.141 0.000 0.756 54 V HN 0.569 nan 8.190 nan 0.000 0.523 55 E N 0.094 120.301 120.200 0.013 0.000 2.422 55 E HA 0.014 4.364 4.350 0.000 0.000 0.260 55 E C 0.936 177.542 176.600 0.010 0.000 1.108 55 E CA -0.287 56.121 56.400 0.014 0.000 0.943 55 E CB 0.400 30.110 29.700 0.016 0.000 0.961 55 E HN 0.048 nan 8.360 nan 0.000 0.443 56 K N 1.447 121.853 120.400 0.009 0.000 2.228 56 K HA -0.004 4.316 4.320 0.000 0.000 0.202 56 K C 1.130 177.732 176.600 0.004 0.000 1.051 56 K CA 0.624 56.915 56.287 0.007 0.000 0.960 56 K CB 0.017 32.521 32.500 0.007 0.000 0.743 56 K HN 0.524 nan 8.250 nan 0.000 0.458 57 A N 0.655 123.477 122.820 0.003 0.000 2.268 57 A HA 0.106 4.426 4.320 0.000 0.000 0.221 57 A C 0.980 178.562 177.584 -0.003 0.000 1.287 57 A CA 0.414 52.451 52.037 0.001 0.000 0.902 57 A CB -0.336 18.666 19.000 0.003 0.000 0.877 57 A HN 0.244 nan 8.150 nan 0.000 0.487 58 I N -3.107 117.460 120.570 -0.005 0.000 5.061 58 I HA 0.135 4.305 4.170 0.000 0.000 0.336 58 I C 2.169 178.277 176.117 -0.014 0.000 1.247 58 I CA 0.779 62.072 61.300 -0.012 0.000 1.418 58 I CB -0.306 37.682 38.000 -0.019 0.000 1.467 58 I HN 0.096 nan 8.210 nan 0.000 0.510 59 A N 0.773 123.588 122.820 -0.008 0.000 1.978 59 A HA -0.180 4.140 4.320 0.000 0.000 0.220 59 A C 2.110 179.690 177.584 -0.008 0.000 1.170 59 A CA 1.700 53.732 52.037 -0.008 0.000 0.636 59 A CB -0.377 18.625 19.000 0.002 0.000 0.810 59 A HN 0.376 nan 8.150 nan 0.000 0.448 60 E N -0.336 119.861 120.200 -0.005 0.000 2.012 60 E HA -0.244 4.106 4.350 0.000 0.000 0.211 60 E C 1.483 178.079 176.600 -0.006 0.000 1.029 60 E CA 1.484 57.881 56.400 -0.004 0.000 0.867 60 E CB -0.376 29.322 29.700 -0.004 0.000 0.790 60 E HN 0.772 nan 8.360 nan 0.000 0.482 61 Q N 0.766 120.561 119.800 -0.009 0.000 2.620 61 Q HA 0.123 4.463 4.340 0.000 0.000 0.333 61 Q C -0.862 175.129 176.000 -0.014 0.000 1.017 61 Q CA -0.161 55.636 55.803 -0.010 0.000 0.962 61 Q CB -0.056 28.676 28.738 -0.010 0.000 1.297 61 Q HN 0.008 nan 8.270 nan 0.000 0.419 62 L N 1.458 122.672 121.223 -0.016 0.000 2.372 62 L HA 0.315 4.655 4.340 0.000 0.000 0.273 62 L C 0.274 177.135 176.870 -0.015 0.000 0.989 62 L CA -0.069 54.756 54.840 -0.025 0.000 0.841 62 L CB 1.482 43.516 42.059 -0.040 0.000 1.225 62 L HN 0.220 nan 8.230 nan 0.000 0.414 63 K N 4.669 125.070 120.400 0.001 0.000 1.975 63 K HA -0.076 4.244 4.320 0.000 0.000 0.210 63 K C -0.701 175.948 176.600 0.083 0.000 1.041 63 K CA 1.174 57.480 56.287 0.032 0.000 0.942 63 K CB 0.059 32.578 32.500 0.032 0.000 0.729 63 K HN 0.550 nan 8.250 nan 0.000 0.439 64 Y N 0.840 121.087 120.300 -0.088 0.000 2.346 64 Y HA 0.139 4.689 4.550 0.000 0.000 0.332 64 Y C 0.091 175.893 175.900 -0.162 0.000 0.985 64 Y CA -0.643 57.383 58.100 -0.122 0.000 1.112 64 Y CB 1.567 39.964 38.460 -0.104 0.000 1.170 64 Y HN 0.182 nan 8.280 nan 0.000 0.447 65 T N 0.757 114.939 114.554 -0.620 0.000 3.427 65 T HA 0.178 4.528 4.350 0.000 0.000 0.256 65 T C 0.691 175.091 174.700 -0.500 0.000 1.172 65 T CA 0.671 62.444 62.100 -0.546 0.000 1.018 65 T CB -0.586 67.832 68.868 -0.750 0.000 0.981 65 T HN 0.837 nan 8.240 nan 0.000 0.555 66 G N 0.542 109.104 108.800 -0.397 0.000 3.598 66 G HA2 0.527 4.487 3.960 0.000 0.000 0.320 66 G HA3 0.527 4.487 3.960 0.000 0.000 0.320 66 G C -1.106 173.833 174.900 0.064 0.000 1.560 66 G CA -0.697 44.310 45.100 -0.155 0.000 0.904 66 G HN 0.316 nan 8.290 nan 0.000 0.489 67 N N 0.521 119.221 118.700 0.000 0.000 2.961 67 N HA 0.216 4.956 4.740 0.000 0.000 0.245 67 N C 1.055 176.551 175.510 -0.025 0.000 1.404 67 N CA -0.726 52.334 53.050 0.017 0.000 0.880 67 N CB 1.643 40.160 38.487 0.051 0.000 1.461 67 N HN 0.095 nan 8.380 nan 0.000 0.510 68 K N 0.559 120.942 120.400 -0.028 0.000 2.081 68 K HA -0.304 4.016 4.320 0.000 0.000 0.222 68 K C 0.436 177.009 176.600 -0.045 0.000 1.055 68 K CA 2.857 59.118 56.287 -0.043 0.000 0.954 68 K CB -0.383 32.092 32.500 -0.041 0.000 0.732 68 K HN 0.613 nan 8.250 nan 0.000 0.458 69 D N -0.291 120.088 120.400 -0.035 0.000 2.106 69 D HA -0.158 4.482 4.640 0.000 0.000 0.194 69 D C 1.890 178.163 176.300 -0.046 0.000 0.988 69 D CA 1.865 55.843 54.000 -0.037 0.000 0.845 69 D CB -0.942 39.842 40.800 -0.028 0.000 0.990 69 D HN 0.398 nan 8.370 nan 0.000 0.448 70 A N 1.239 124.028 122.820 -0.051 0.000 1.887 70 A HA -0.261 4.059 4.320 0.000 0.000 0.225 70 A C 1.809 179.348 177.584 -0.075 0.000 1.464 70 A CA 2.825 54.815 52.037 -0.077 0.000 0.717 70 A CB -1.387 17.549 19.000 -0.107 0.000 0.848 70 A HN 0.345 nan 8.150 nan 0.000 0.477 71 A N -1.831 120.946 122.820 -0.072 0.000 3.004 71 A HA 0.537 4.857 4.320 0.000 0.000 0.252 71 A C 0.910 178.461 177.584 -0.055 0.000 1.802 71 A CA 1.221 53.222 52.037 -0.060 0.000 1.424 71 A CB -1.206 17.757 19.000 -0.061 0.000 1.005 71 A HN 1.859 nan 8.150 nan 0.000 0.631 72 A N -0.799 121.990 122.820 -0.052 0.000 1.595 72 A HA 0.416 4.736 4.320 0.000 0.000 0.199 72 A C 1.834 179.390 177.584 -0.047 0.000 1.987 72 A CA 0.925 52.928 52.037 -0.056 0.000 1.632 72 A CB -1.202 17.762 19.000 -0.058 0.000 1.535 72 A HN 1.435 nan 8.150 nan 0.000 0.299 73 A N 0.424 123.218 122.820 -0.043 0.000 1.978 73 A HA 0.073 4.393 4.320 0.000 0.000 0.220 73 A C 1.999 179.563 177.584 -0.032 0.000 1.170 73 A CA 2.182 54.197 52.037 -0.036 0.000 0.636 73 A CB -0.918 18.060 19.000 -0.038 0.000 0.810 73 A HN 0.922 nan 8.150 nan 0.000 0.448 74 V N -0.115 119.778 119.914 -0.035 0.000 2.469 74 V HA -0.215 3.905 4.120 0.000 0.000 0.251 74 V C 2.729 178.817 176.094 -0.010 0.000 1.064 74 V CA 1.904 64.192 62.300 -0.020 0.000 1.066 74 V CB -1.421 30.392 31.823 -0.017 0.000 0.667 74 V HN 0.622 nan 8.190 nan 0.000 0.461 75 G N -0.088 108.696 108.800 -0.026 0.000 2.408 75 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 75 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 75 G C 1.508 176.387 174.900 -0.034 0.000 1.150 75 G CA 0.821 45.896 45.100 -0.040 0.000 0.776 75 G HN 0.489 nan 8.290 nan 0.000 0.542 76 K N 0.988 121.371 120.400 -0.029 0.000 2.555 76 K HA 0.324 4.644 4.320 0.000 0.000 0.193 76 K C 1.973 178.566 176.600 -0.012 0.000 1.032 76 K CA 1.041 57.315 56.287 -0.021 0.000 1.004 76 K CB -0.162 32.326 32.500 -0.021 0.000 0.804 76 K HN 0.219 nan 8.250 nan 0.000 0.496 77 A N -0.833 121.982 122.820 -0.007 0.000 1.997 77 A HA 0.106 4.426 4.320 0.000 0.000 0.214 77 A C 1.940 179.529 177.584 0.010 0.000 1.458 77 A CA 0.584 52.622 52.037 0.002 0.000 0.692 77 A CB -0.512 18.490 19.000 0.003 0.000 1.145 77 A HN 0.009 nan 8.150 nan 0.000 0.515 78 V N 1.033 120.957 119.914 0.016 0.000 2.324 78 V HA -0.297 3.823 4.120 0.000 0.000 0.250 78 V C 3.017 179.124 176.094 0.022 0.000 1.060 78 V CA 2.207 64.524 62.300 0.028 0.000 1.042 78 V CB -1.568 30.281 31.823 0.045 0.000 0.650 78 V HN 0.592 nan 8.190 nan 0.000 0.450 79 A N -0.277 122.547 122.820 0.007 0.000 1.883 79 A HA -0.239 4.081 4.320 0.000 0.000 0.217 79 A C 2.260 179.850 177.584 0.011 0.000 1.186 79 A CA 1.941 53.980 52.037 0.002 0.000 0.624 79 A CB -0.457 18.532 19.000 -0.018 0.000 0.822 79 A HN 0.571 nan 8.150 nan 0.000 0.444 80 E N -0.269 119.935 120.200 0.007 0.000 2.072 80 E HA -0.158 4.192 4.350 0.000 0.000 0.191 80 E C 2.294 178.902 176.600 0.014 0.000 0.985 80 E CA 1.080 57.485 56.400 0.009 0.000 0.801 80 E CB -0.326 29.377 29.700 0.005 0.000 0.750 80 E HN 0.624 nan 8.360 nan 0.000 0.452 81 R N 0.717 121.226 120.500 0.016 0.000 2.092 81 R HA -0.038 4.302 4.340 0.000 0.000 0.231 81 R C 2.412 178.725 176.300 0.023 0.000 1.119 81 R CA 1.100 57.211 56.100 0.019 0.000 0.970 81 R CB -0.364 29.949 30.300 0.020 0.000 0.864 81 R HN 0.080 nan 8.270 nan 0.000 0.440 82 A N 1.579 124.415 122.820 0.027 0.000 1.858 82 A HA -0.163 4.157 4.320 0.000 0.000 0.216 82 A C 2.117 179.719 177.584 0.031 0.000 1.190 82 A CA 1.131 53.189 52.037 0.034 0.000 0.617 82 A CB -0.543 18.483 19.000 0.043 0.000 0.827 82 A HN 0.233 nan 8.150 nan 0.000 0.443 83 L N -0.277 120.962 121.223 0.027 0.000 2.265 83 L HA -0.140 4.200 4.340 0.000 0.000 0.215 83 L C 2.256 179.137 176.870 0.020 0.000 1.117 83 L CA 2.083 56.937 54.840 0.024 0.000 0.782 83 L CB -0.405 41.667 42.059 0.021 0.000 0.914 83 L HN 0.477 nan 8.230 nan 0.000 0.441 84 E N 0.066 120.277 120.200 0.018 0.000 2.031 84 E HA -0.209 4.141 4.350 0.000 0.000 0.193 84 E C 1.656 178.265 176.600 0.015 0.000 0.994 84 E CA 1.214 57.623 56.400 0.015 0.000 0.800 84 E CB 0.067 29.775 29.700 0.015 0.000 0.752 84 E HN 0.361 nan 8.360 nan 0.000 0.447 85 K N -0.883 119.528 120.400 0.017 0.000 2.404 85 K HA 0.075 4.395 4.320 0.000 0.000 0.194 85 K C 0.955 177.566 176.600 0.018 0.000 1.023 85 K CA 0.646 56.943 56.287 0.016 0.000 1.094 85 K CB 0.688 33.198 32.500 0.017 0.000 0.841 85 K HN 0.350 nan 8.250 nan 0.000 0.523 86 G N 1.535 110.347 108.800 0.020 0.000 2.176 86 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 86 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 86 G C 0.268 175.183 174.900 0.026 0.000 0.979 86 G CA -0.273 44.840 45.100 0.021 0.000 0.641 86 G HN 0.226 nan 8.290 nan 0.000 0.530 87 I N 2.208 122.795 120.570 0.028 0.000 2.624 87 I HA 0.164 4.334 4.170 0.000 0.000 0.307 87 I C 0.973 177.117 176.117 0.043 0.000 1.191 87 I CA 0.872 62.193 61.300 0.034 0.000 1.708 87 I CB -1.059 36.961 38.000 0.034 0.000 1.521 87 I HN 0.543 nan 8.210 nan 0.000 0.805 88 K N 4.964 125.391 120.400 0.044 0.000 2.316 88 K HA 0.474 4.794 4.320 0.000 0.000 0.251 88 K C -0.489 176.147 176.600 0.060 0.000 0.934 88 K CA -0.748 55.572 56.287 0.055 0.000 0.802 88 K CB 2.561 35.090 32.500 0.048 0.000 1.171 88 K HN 0.311 nan 8.250 nan 0.000 0.426 89 D N 1.424 121.873 120.400 0.081 0.000 4.704 89 D HA -0.143 4.497 4.640 0.000 0.000 0.225 89 D C -0.710 175.638 176.300 0.078 0.000 1.436 89 D CA 0.893 54.941 54.000 0.080 0.000 1.085 89 D CB -0.207 40.624 40.800 0.052 0.000 0.518 89 D HN 0.602 nan 8.370 nan 0.000 0.246 90 V N 0.399 120.376 119.914 0.104 0.000 6.177 90 V HA 0.803 4.923 4.120 0.000 0.000 0.311 90 V C -0.230 175.930 176.094 0.111 0.000 1.682 90 V CA 0.075 62.432 62.300 0.095 0.000 0.711 90 V CB 1.383 33.266 31.823 0.100 0.000 1.460 90 V HN 0.605 nan 8.190 nan 0.000 0.404 91 S N -0.089 115.696 115.700 0.142 0.000 2.537 91 S HA 0.723 5.193 4.470 0.000 0.000 0.270 91 S C -1.629 173.118 174.600 0.245 0.000 1.142 91 S CA -0.155 58.140 58.200 0.159 0.000 0.870 91 S CB 2.080 65.328 63.200 0.080 0.000 1.112 91 S HN 0.809 nan 8.310 nan 0.000 0.466 92 F N 3.217 123.258 119.950 0.152 0.000 2.391 92 F HA 0.371 4.898 4.527 0.000 0.000 0.359 92 F C -0.069 175.809 175.800 0.130 0.000 1.122 92 F CA -0.619 57.500 58.000 0.199 0.000 1.120 92 F CB 0.548 39.768 39.000 0.366 0.000 1.142 92 F HN 0.496 nan 8.300 nan 0.000 0.483 93 D N 6.515 126.656 120.400 -0.430 0.000 2.396 93 D HA 0.112 4.752 4.640 0.000 0.000 0.225 93 D C 1.030 177.036 176.300 -0.490 0.000 1.121 93 D CA -0.359 53.452 54.000 -0.315 0.000 0.853 93 D CB 0.820 41.514 40.800 -0.177 0.000 1.043 93 D HN 0.799 nan 8.370 nan 0.000 0.500 94 R N 1.430 121.806 120.500 -0.206 0.000 2.323 94 R HA 0.023 4.363 4.340 0.000 0.000 0.198 94 R C 0.454 176.824 176.300 0.115 0.000 0.988 94 R CA 0.041 56.171 56.100 0.049 0.000 1.041 94 R CB -0.208 30.311 30.300 0.365 0.000 0.926 94 R HN 0.219 nan 8.270 nan 0.000 0.476 95 S N -0.376 115.316 115.700 -0.014 0.000 3.641 95 S HA -0.164 4.306 4.470 0.000 0.000 0.346 95 S C 1.110 175.548 174.600 -0.269 0.000 1.074 95 S CA 0.806 58.964 58.200 -0.071 0.000 1.026 95 S CB -1.818 61.417 63.200 0.057 0.000 0.908 95 S HN 1.015 nan 8.310 nan 0.000 0.479 96 G N -0.396 108.307 108.800 -0.161 0.000 2.383 96 G HA2 -0.336 3.624 3.960 0.000 0.000 0.229 96 G HA3 -0.336 3.624 3.960 0.000 0.000 0.229 96 G C 0.146 174.965 174.900 -0.135 0.000 1.089 96 G CA 0.111 45.086 45.100 -0.209 0.000 0.640 96 G HN 0.692 nan 8.290 nan 0.000 0.510 97 F N 1.762 121.766 119.950 0.091 0.000 2.586 97 F HA 0.491 5.018 4.527 0.000 0.000 0.335 97 F C 1.143 177.023 175.800 0.134 0.000 1.210 97 F CA 0.399 58.459 58.000 0.100 0.000 1.359 97 F CB 0.243 39.307 39.000 0.105 0.000 1.142 97 F HN 0.269 nan 8.300 nan 0.000 0.606 98 Q N 0.325 120.327 119.800 0.336 0.000 2.304 98 Q HA 0.067 4.407 4.340 0.000 0.000 0.260 98 Q C -0.874 175.331 176.000 0.342 0.000 0.965 98 Q CA -0.134 55.831 55.803 0.270 0.000 0.898 98 Q CB 0.231 29.068 28.738 0.165 0.000 1.196 98 Q HN 0.542 nan 8.270 nan 0.000 0.402 99 Y N 5.081 125.526 120.300 0.241 0.000 2.889 99 Y HA 0.011 4.561 4.550 0.000 0.000 0.367 99 Y C 0.170 176.204 175.900 0.223 0.000 1.197 99 Y CA 0.677 58.923 58.100 0.244 0.000 1.993 99 Y CB -0.154 38.444 38.460 0.231 0.000 2.112 99 Y HN 0.797 nan 8.280 nan 0.000 0.413 100 H N -0.319 118.727 119.070 -0.040 0.000 3.899 100 H HA 0.303 4.859 4.556 0.000 0.000 0.260 100 H C 0.645 175.924 175.328 -0.082 0.000 1.122 100 H CA 0.885 56.907 56.048 -0.044 0.000 1.165 100 H CB 0.447 30.233 29.762 0.041 0.000 1.503 100 H HN 0.600 nan 8.280 nan 0.000 0.671 101 G N 0.748 109.548 108.800 -0.001 0.000 3.244 101 G HA2 0.155 4.115 3.960 0.000 0.000 0.197 101 G HA3 0.155 4.115 3.960 0.000 0.000 0.197 101 G C 0.830 175.672 174.900 -0.097 0.000 1.531 101 G CA -0.470 44.601 45.100 -0.049 0.000 0.747 101 G HN 0.115 nan 8.290 nan 0.000 0.763 102 R N -0.232 120.234 120.500 -0.055 0.000 2.303 102 R HA -0.040 4.300 4.340 0.000 0.000 0.225 102 R C 2.163 178.429 176.300 -0.055 0.000 1.114 102 R CA 0.918 56.978 56.100 -0.067 0.000 1.007 102 R CB -0.204 30.054 30.300 -0.071 0.000 0.861 102 R HN 0.248 nan 8.270 nan 0.000 0.471 103 V N -0.695 119.192 119.914 -0.044 0.000 2.685 103 V HA -0.108 4.012 4.120 0.000 0.000 0.244 103 V C 2.080 178.016 176.094 -0.262 0.000 1.054 103 V CA 0.897 63.207 62.300 0.016 0.000 1.076 103 V CB -0.309 31.651 31.823 0.228 0.000 0.725 103 V HN 0.231 nan 8.190 nan 0.000 0.467 104 Q N 0.303 119.816 119.800 -0.478 0.000 2.500 104 Q HA -0.042 4.298 4.340 0.000 0.000 0.213 104 Q C 1.842 177.628 176.000 -0.358 0.000 0.974 104 Q CA 1.292 56.664 55.803 -0.717 0.000 0.918 104 Q CB 0.024 28.401 28.738 -0.602 0.000 0.980 104 Q HN 0.675 nan 8.270 nan 0.000 0.505 105 A N -0.582 122.094 122.820 -0.240 0.000 2.192 105 A HA 0.075 4.395 4.320 0.000 0.000 0.208 105 A C 1.524 179.022 177.584 -0.143 0.000 1.220 105 A CA -0.071 51.869 52.037 -0.161 0.000 0.900 105 A CB 0.036 18.961 19.000 -0.124 0.000 0.937 105 A HN 0.393 nan 8.150 nan 0.000 0.487 106 L N -0.116 121.027 121.223 -0.132 0.000 2.127 106 L HA 0.244 4.584 4.340 0.000 0.000 0.203 106 L C 2.426 179.178 176.870 -0.196 0.000 1.080 106 L CA 1.852 56.635 54.840 -0.096 0.000 0.768 106 L CB -0.827 41.237 42.059 0.008 0.000 0.924 106 L HN 0.311 nan 8.230 nan 0.000 0.444 107 A N 0.814 123.430 122.820 -0.340 0.000 1.844 107 A HA -0.298 4.022 4.320 0.000 0.000 0.214 107 A C 1.850 178.972 177.584 -0.770 0.000 1.217 107 A CA 2.116 53.686 52.037 -0.778 0.000 0.644 107 A CB -1.510 17.004 19.000 -0.809 0.000 0.850 107 A HN 0.643 nan 8.150 nan 0.000 0.456 108 D N 0.716 120.865 120.400 -0.418 0.000 2.239 108 D HA -0.006 4.634 4.640 0.000 0.000 0.202 108 D C 1.190 177.373 176.300 -0.194 0.000 0.993 108 D CA 1.107 54.988 54.000 -0.199 0.000 0.874 108 D CB -0.642 40.165 40.800 0.012 0.000 0.922 108 D HN 0.455 nan 8.370 nan 0.000 0.464 109 A N -0.429 122.270 122.820 -0.202 0.000 2.478 109 A HA 0.532 4.852 4.320 0.000 0.000 0.239 109 A C 1.251 178.742 177.584 -0.155 0.000 1.480 109 A CA 0.505 52.458 52.037 -0.140 0.000 1.308 109 A CB -0.822 18.111 19.000 -0.112 0.000 0.899 109 A HN 0.421 nan 8.150 nan 0.000 0.600 110 A N -1.234 121.463 122.820 -0.204 0.000 2.653 110 A HA 0.340 4.660 4.320 0.000 0.000 0.231 110 A C 1.319 178.835 177.584 -0.114 0.000 1.146 110 A CA 0.340 52.271 52.037 -0.176 0.000 1.024 110 A CB 0.136 18.983 19.000 -0.254 0.000 1.202 110 A HN 0.437 nan 8.150 nan 0.000 0.543 111 R N 0.531 120.991 120.500 -0.067 0.000 2.167 111 R HA 0.070 4.410 4.340 0.000 0.000 0.195 111 R C 1.875 178.203 176.300 0.046 0.000 1.027 111 R CA 1.050 57.188 56.100 0.063 0.000 1.114 111 R CB 0.045 30.471 30.300 0.210 0.000 1.075 111 R HN 0.562 nan 8.270 nan 0.000 0.538 112 E N 0.032 120.245 120.200 0.023 0.000 2.051 112 E HA -0.134 4.216 4.350 0.000 0.000 0.192 112 E C 0.964 177.570 176.600 0.010 0.000 0.991 112 E CA 1.470 57.881 56.400 0.017 0.000 0.799 112 E CB -0.064 29.640 29.700 0.007 0.000 0.748 112 E HN 0.266 nan 8.360 nan 0.000 0.449 113 A N 0.851 123.670 122.820 -0.001 0.000 2.564 113 A HA 0.517 4.837 4.320 0.000 0.000 0.279 113 A C 0.450 178.033 177.584 -0.001 0.000 1.232 113 A CA 0.047 52.083 52.037 -0.001 0.000 0.950 113 A CB 0.735 19.730 19.000 -0.007 0.000 1.138 113 A HN 0.309 nan 8.150 nan 0.000 0.526 114 G N -0.481 108.320 108.800 0.002 0.000 3.105 114 G HA2 0.553 4.513 3.960 0.000 0.000 0.277 114 G HA3 0.553 4.513 3.960 0.000 0.000 0.277 114 G C -0.012 174.906 174.900 0.032 0.000 1.375 114 G CA -0.558 44.546 45.100 0.006 0.000 0.962 114 G HN 0.430 nan 8.290 nan 0.000 0.541 115 L N -1.868 119.381 121.223 0.043 0.000 2.444 115 L HA 0.475 4.815 4.340 0.000 0.000 0.251 115 L C -0.362 176.578 176.870 0.116 0.000 1.247 115 L CA -0.240 54.642 54.840 0.070 0.000 0.825 115 L CB -0.559 41.543 42.059 0.073 0.000 1.129 115 L HN 0.304 nan 8.230 nan 0.000 0.527 116 Q N 1.143 121.017 119.800 0.122 0.000 2.441 116 Q HA 0.413 4.753 4.340 0.000 0.000 0.234 116 Q C -0.360 175.760 176.000 0.201 0.000 1.078 116 Q CA 0.096 55.988 55.803 0.148 0.000 0.907 116 Q CB 0.223 29.008 28.738 0.079 0.000 1.269 116 Q HN 0.532 nan 8.270 nan 0.000 0.502 117 F N 0.000 119.964 119.950 0.023 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.021 58.000 0.036 0.000 1.383 117 F CB 0.000 39.030 39.000 0.051 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574