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 3by6_1_D DATA FIRST_RESID -1 DATA SEQUENCE QAMAITQKRP VYLQLVDRIK NEVATDVLSA NDQLPSVRET ALQEKINPNT DATA SEQUENCE VAKAYKELEA QKVIRTIPGK GTFITGNTAS VKNSNQNRLL ADLSQVIAEL DATA SEQUENCE IKSGVKGERI KKIVNDILGG K 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 -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.001 176.000 0.001 0.000 1.003 -1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 -1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 0 A N 3.162 125.982 122.820 0.001 0.000 2.603 0 A HA 0.246 4.567 4.320 0.000 0.000 0.235 0 A C 0.834 178.418 177.584 0.001 0.000 1.035 0 A CA 0.265 52.303 52.037 0.001 0.000 0.755 0 A CB -0.256 18.745 19.000 0.002 0.000 0.954 0 A HN 0.527 nan 8.150 nan 0.000 0.511 1 M N 2.472 122.073 119.600 0.001 0.000 2.245 1 M HA 0.382 4.862 4.480 0.000 0.000 0.335 1 M C 0.371 176.672 176.300 0.001 0.000 1.155 1 M CA 0.576 55.877 55.300 0.001 0.000 1.055 1 M CB 0.059 32.659 32.600 0.001 0.000 1.670 1 M HN 0.923 nan 8.290 nan 0.000 0.447 2 A N 5.089 127.910 122.820 0.001 0.000 2.488 2 A HA 0.490 4.810 4.320 0.000 0.000 0.249 2 A C -0.111 177.474 177.584 0.001 0.000 1.083 2 A CA -0.494 51.544 52.037 0.002 0.000 0.768 2 A CB -0.047 18.954 19.000 0.001 0.000 1.017 2 A HN 0.769 nan 8.150 nan 0.000 0.496 3 I N 3.123 123.694 120.570 0.002 0.000 2.321 3 I HA 0.216 4.386 4.170 0.000 0.000 0.291 3 I C 0.916 177.034 176.117 0.002 0.000 0.998 3 I CA 0.075 61.376 61.300 0.002 0.000 1.227 3 I CB 1.079 39.081 38.000 0.002 0.000 1.368 3 I HN 0.753 nan 8.210 nan 0.000 0.466 4 T N 4.492 119.046 114.554 0.001 0.000 2.749 4 T HA 0.372 4.722 4.350 0.000 0.000 0.295 4 T C 0.223 174.923 174.700 0.001 0.000 0.936 4 T CA -0.800 61.300 62.100 -0.000 0.000 1.060 4 T CB 1.216 70.083 68.868 -0.002 0.000 0.904 4 T HN 0.400 nan 8.240 nan 0.000 0.500 5 Q N 1.977 121.778 119.800 0.002 0.000 2.308 5 Q HA 0.302 4.642 4.340 0.000 0.000 0.207 5 Q C 0.256 176.257 176.000 0.001 0.000 1.035 5 Q CA -0.716 55.089 55.803 0.004 0.000 1.008 5 Q CB 0.697 29.440 28.738 0.008 0.000 1.168 5 Q HN 0.811 nan 8.270 nan 0.000 0.565 6 K N 1.132 121.534 120.400 0.003 0.000 2.489 6 K HA -0.040 4.280 4.320 0.000 0.000 0.278 6 K C -0.051 176.547 176.600 -0.003 0.000 1.000 6 K CA 0.053 56.340 56.287 0.001 0.000 1.012 6 K CB 0.479 32.982 32.500 0.006 0.000 0.903 6 K HN 0.384 nan 8.250 nan 0.000 0.485 7 R N 5.231 125.723 120.500 -0.014 0.000 2.421 7 R HA 0.097 4.437 4.340 0.000 0.000 0.305 7 R C -2.198 174.085 176.300 -0.029 0.000 1.039 7 R CA -1.372 54.709 56.100 -0.031 0.000 1.003 7 R CB 0.392 30.663 30.300 -0.047 0.000 0.959 7 R HN 0.433 nan 8.270 nan 0.000 0.427 8 P HA -0.149 nan 4.420 nan 0.000 0.264 8 P C 0.514 177.810 177.300 -0.005 0.000 1.173 8 P CA 0.081 63.199 63.100 0.030 0.000 0.761 8 P CB 0.581 32.341 31.700 0.100 0.000 0.794 9 V N 3.010 122.960 119.914 0.060 0.000 2.407 9 V HA -0.275 3.845 4.120 0.000 0.000 0.248 9 V C 2.034 178.156 176.094 0.046 0.000 1.055 9 V CA 2.164 64.487 62.300 0.040 0.000 1.049 9 V CB -1.686 30.166 31.823 0.048 0.000 0.662 9 V HN 0.650 nan 8.190 nan 0.000 0.455 10 Y N 0.312 120.608 120.300 -0.007 0.000 2.224 10 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 10 Y C 1.983 177.889 175.900 0.010 0.000 1.146 10 Y CA 1.461 59.558 58.100 -0.004 0.000 1.182 10 Y CB -0.806 37.651 38.460 -0.005 0.000 0.983 10 Y HN 0.193 nan 8.280 nan 0.000 0.524 11 L N 0.287 121.116 121.223 -0.657 0.000 2.270 11 L HA -0.073 4.268 4.340 0.000 0.000 0.210 11 L C 2.537 179.280 176.870 -0.211 0.000 1.104 11 L CA 0.872 55.407 54.840 -0.508 0.000 0.804 11 L CB -0.517 41.203 42.059 -0.565 0.000 0.937 11 L HN 0.258 nan 8.230 nan 0.000 0.450 12 Q N -0.305 119.411 119.800 -0.139 0.000 2.167 12 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 12 Q C 2.157 178.135 176.000 -0.037 0.000 0.970 12 Q CA 1.155 56.917 55.803 -0.068 0.000 0.855 12 Q CB -0.105 28.608 28.738 -0.042 0.000 0.911 12 Q HN 0.336 nan 8.270 nan 0.000 0.438 13 L N -0.032 121.178 121.223 -0.022 0.000 2.131 13 L HA -0.080 4.260 4.340 0.000 0.000 0.206 13 L C 2.048 178.936 176.870 0.031 0.000 1.087 13 L CA 1.173 56.022 54.840 0.016 0.000 0.767 13 L CB -0.406 41.677 42.059 0.039 0.000 0.917 13 L HN -0.054 nan 8.230 nan 0.000 0.441 14 V N 0.299 120.221 119.914 0.013 0.000 2.282 14 V HA -0.348 3.772 4.120 0.000 0.000 0.249 14 V C 2.297 178.391 176.094 -0.001 0.000 1.057 14 V CA 2.151 64.462 62.300 0.017 0.000 1.032 14 V CB -0.834 30.976 31.823 -0.023 0.000 0.645 14 V HN 0.458 nan 8.190 nan 0.000 0.447 15 D N -0.601 119.782 120.400 -0.027 0.000 2.117 15 D HA -0.165 4.475 4.640 0.000 0.000 0.197 15 D C 2.272 178.569 176.300 -0.006 0.000 0.987 15 D CA 1.362 55.349 54.000 -0.022 0.000 0.829 15 D CB -0.325 40.456 40.800 -0.033 0.000 0.961 15 D HN 0.386 nan 8.370 nan 0.000 0.460 16 R N 0.509 121.010 120.500 0.001 0.000 2.066 16 R HA -0.059 4.281 4.340 0.000 0.000 0.232 16 R C 2.394 178.704 176.300 0.017 0.000 1.131 16 R CA 0.864 56.969 56.100 0.008 0.000 0.955 16 R CB -0.316 29.992 30.300 0.013 0.000 0.851 16 R HN 0.138 nan 8.270 nan 0.000 0.432 17 I N 0.954 121.541 120.570 0.029 0.000 2.252 17 I HA -0.246 3.924 4.170 0.000 0.000 0.245 17 I C 2.174 178.302 176.117 0.018 0.000 1.102 17 I CA 1.410 62.729 61.300 0.032 0.000 1.385 17 I CB -0.101 37.932 38.000 0.056 0.000 1.064 17 I HN 0.170 nan 8.210 nan 0.000 0.414 18 K N 0.343 120.751 120.400 0.014 0.000 2.147 18 K HA -0.184 4.136 4.320 0.000 0.000 0.205 18 K C 1.932 178.535 176.600 0.005 0.000 1.049 18 K CA 1.228 57.519 56.287 0.007 0.000 0.936 18 K CB -0.285 32.218 32.500 0.004 0.000 0.722 18 K HN 0.359 nan 8.250 nan 0.000 0.446 19 N N 1.134 119.836 118.700 0.004 0.000 2.216 19 N HA -0.154 4.586 4.740 0.000 0.000 0.183 19 N C 1.373 176.886 175.510 0.005 0.000 1.017 19 N CA 0.923 53.975 53.050 0.003 0.000 0.861 19 N CB 0.245 38.733 38.487 0.001 0.000 0.986 19 N HN 0.273 nan 8.380 nan 0.000 0.428 20 E N 0.132 120.336 120.200 0.007 0.000 2.077 20 E HA -0.126 4.225 4.350 0.000 0.000 0.193 20 E C 2.086 178.691 176.600 0.007 0.000 0.989 20 E CA 0.894 57.299 56.400 0.008 0.000 0.800 20 E CB 0.161 29.868 29.700 0.011 0.000 0.746 20 E HN 0.165 nan 8.360 nan 0.000 0.452 21 V N 1.508 121.426 119.914 0.007 0.000 2.237 21 V HA -0.288 3.832 4.120 0.000 0.000 0.245 21 V C 2.410 178.507 176.094 0.005 0.000 1.046 21 V CA 1.896 64.200 62.300 0.006 0.000 1.007 21 V CB -0.892 30.934 31.823 0.005 0.000 0.638 21 V HN 0.324 nan 8.190 nan 0.000 0.445 22 A N 0.705 123.528 122.820 0.004 0.000 1.927 22 A HA -0.271 4.049 4.320 0.000 0.000 0.220 22 A C 2.218 179.804 177.584 0.003 0.000 1.185 22 A CA 2.755 54.794 52.037 0.003 0.000 0.639 22 A CB -0.966 18.035 19.000 0.002 0.000 0.820 22 A HN 0.684 nan 8.150 nan 0.000 0.451 23 T N -4.733 109.824 114.554 0.004 0.000 3.163 23 T HA 0.340 4.690 4.350 0.000 0.000 0.252 23 T C 0.364 175.066 174.700 0.004 0.000 1.056 23 T CA 0.811 62.913 62.100 0.003 0.000 0.947 23 T CB 0.068 68.938 68.868 0.003 0.000 1.016 23 T HN 0.463 nan 8.240 nan 0.000 0.554 24 D N -0.567 119.836 120.400 0.005 0.000 3.076 24 D HA -0.162 4.478 4.640 0.000 0.000 0.218 24 D C 0.897 177.201 176.300 0.007 0.000 1.156 24 D CA 0.762 54.765 54.000 0.006 0.000 0.921 24 D CB -1.695 39.109 40.800 0.005 0.000 1.113 24 D HN 0.359 nan 8.370 nan 0.000 0.418 25 V N -0.532 119.387 119.914 0.007 0.000 2.427 25 V HA -0.010 4.110 4.120 0.000 0.000 0.248 25 V C 1.480 177.580 176.094 0.009 0.000 1.051 25 V CA 1.279 63.584 62.300 0.008 0.000 1.048 25 V CB -0.170 31.657 31.823 0.008 0.000 0.666 25 V HN 0.277 nan 8.190 nan 0.000 0.456 26 L N -0.283 120.946 121.223 0.009 0.000 2.322 26 L HA 0.466 4.807 4.340 0.000 0.000 0.281 26 L C -0.126 176.751 176.870 0.012 0.000 1.014 26 L CA 0.101 54.947 54.840 0.010 0.000 0.815 26 L CB 1.851 43.914 42.059 0.008 0.000 1.247 26 L HN 0.014 nan 8.230 nan 0.000 0.421 27 S N 1.189 116.899 115.700 0.017 0.000 2.690 27 S HA 0.652 5.122 4.470 0.000 0.000 0.291 27 S C 0.077 174.692 174.600 0.025 0.000 1.138 27 S CA -0.680 57.531 58.200 0.018 0.000 1.013 27 S CB 1.817 65.027 63.200 0.018 0.000 1.053 27 S HN 0.709 nan 8.310 nan 0.000 0.539 28 A N 1.632 124.464 122.820 0.020 0.000 2.584 28 A HA 0.164 4.484 4.320 0.000 0.000 0.239 28 A C 0.739 178.344 177.584 0.035 0.000 1.043 28 A CA 0.585 52.634 52.037 0.021 0.000 0.756 28 A CB -1.059 17.946 19.000 0.009 0.000 0.963 28 A HN 1.066 nan 8.150 nan 0.000 0.511 29 N N -0.400 118.331 118.700 0.052 0.000 2.900 29 N HA -0.160 4.580 4.740 0.000 0.000 0.240 29 N C -0.747 174.885 175.510 0.204 0.000 0.953 29 N CA 1.231 54.332 53.050 0.084 0.000 0.950 29 N CB -1.279 37.206 38.487 -0.003 0.000 1.102 29 N HN 0.799 nan 8.380 nan 0.000 0.593 30 D N 1.421 121.906 120.400 0.141 0.000 2.488 30 D HA -0.002 4.638 4.640 0.000 0.000 0.238 30 D C 0.598 176.981 176.300 0.138 0.000 1.138 30 D CA 0.343 54.417 54.000 0.123 0.000 0.873 30 D CB 0.541 41.371 40.800 0.051 0.000 1.183 30 D HN 0.236 nan 8.370 nan 0.000 0.458 31 Q N 1.697 121.538 119.800 0.067 0.000 2.332 31 Q HA 0.247 4.587 4.340 0.000 0.000 0.263 31 Q C -0.967 174.897 176.000 -0.226 0.000 0.979 31 Q CA -0.530 55.098 55.803 -0.293 0.000 0.885 31 Q CB 0.619 29.159 28.738 -0.330 0.000 1.218 31 Q HN 0.281 nan 8.270 nan 0.000 0.405 32 L N 6.608 127.641 121.223 -0.316 0.000 2.343 32 L HA 0.510 4.850 4.340 0.000 0.000 0.275 32 L C -2.135 174.657 176.870 -0.131 0.000 1.056 32 L CA -1.987 52.741 54.840 -0.186 0.000 0.804 32 L CB 0.991 42.887 42.059 -0.272 0.000 1.203 32 L HN 0.687 nan 8.230 nan 0.000 0.440 33 P HA 0.078 nan 4.420 nan 0.000 0.270 33 P C -0.759 176.601 177.300 0.100 0.000 1.221 33 P CA -0.245 62.871 63.100 0.027 0.000 0.788 33 P CB 0.181 31.913 31.700 0.054 0.000 0.904 34 S N -0.168 115.572 115.700 0.066 0.000 2.589 34 S HA 0.031 4.501 4.470 0.000 0.000 0.265 34 S C 1.422 176.076 174.600 0.090 0.000 1.342 34 S CA -0.557 57.700 58.200 0.097 0.000 1.005 34 S CB -0.109 63.111 63.200 0.034 0.000 0.909 34 S HN 0.197 nan 8.310 nan 0.000 0.555 35 V N 1.728 121.662 119.914 0.034 0.000 2.324 35 V HA -0.224 3.896 4.120 0.000 0.000 0.250 35 V C 2.931 178.944 176.094 -0.135 0.000 1.060 35 V CA 2.563 64.743 62.300 -0.200 0.000 1.042 35 V CB -1.073 30.649 31.823 -0.168 0.000 0.650 35 V HN 0.934 nan 8.190 nan 0.000 0.450 36 R N -0.222 120.242 120.500 -0.060 0.000 2.075 36 R HA -0.163 4.177 4.340 0.000 0.000 0.232 36 R C 2.282 178.561 176.300 -0.034 0.000 1.126 36 R CA 1.776 57.849 56.100 -0.045 0.000 0.963 36 R CB -0.183 30.102 30.300 -0.025 0.000 0.858 36 R HN 0.636 nan 8.270 nan 0.000 0.435 37 E N -1.244 118.946 120.200 -0.017 0.000 2.150 37 E HA -0.113 4.237 4.350 0.000 0.000 0.193 37 E C 1.741 178.337 176.600 -0.007 0.000 0.985 37 E CA 1.579 57.975 56.400 -0.006 0.000 0.814 37 E CB 0.116 29.820 29.700 0.007 0.000 0.752 37 E HN 0.322 nan 8.360 nan 0.000 0.466 38 T N 0.790 115.335 114.554 -0.015 0.000 2.812 38 T HA -0.102 4.248 4.350 0.000 0.000 0.264 38 T C 2.034 176.703 174.700 -0.052 0.000 1.042 38 T CA 1.050 63.137 62.100 -0.022 0.000 1.140 38 T CB -0.210 68.643 68.868 -0.025 0.000 0.870 38 T HN 0.237 nan 8.240 nan 0.000 0.445 39 A N 1.287 124.059 122.820 -0.081 0.000 1.948 39 A HA -0.077 4.243 4.320 0.000 0.000 0.220 39 A C 2.213 179.775 177.584 -0.037 0.000 1.177 39 A CA 1.414 53.412 52.037 -0.066 0.000 0.636 39 A CB -0.733 18.222 19.000 -0.074 0.000 0.815 39 A HN 0.418 nan 8.150 nan 0.000 0.449 40 L N -0.898 120.308 121.223 -0.028 0.000 2.131 40 L HA -0.055 4.285 4.340 0.000 0.000 0.206 40 L C 2.404 179.267 176.870 -0.011 0.000 1.087 40 L CA 2.418 57.248 54.840 -0.017 0.000 0.767 40 L CB -0.601 41.450 42.059 -0.014 0.000 0.917 40 L HN 0.472 nan 8.230 nan 0.000 0.441 41 Q N -0.017 119.778 119.800 -0.008 0.000 2.050 41 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 41 Q C 1.700 177.698 176.000 -0.003 0.000 0.980 41 Q CA 1.995 57.797 55.803 -0.002 0.000 0.840 41 Q CB -0.104 28.637 28.738 0.006 0.000 0.898 41 Q HN 0.512 nan 8.270 nan 0.000 0.424 42 E N 0.111 120.307 120.200 -0.007 0.000 2.474 42 E HA 0.080 4.430 4.350 0.000 0.000 0.195 42 E C -0.431 176.164 176.600 -0.009 0.000 1.039 42 E CA 0.071 56.467 56.400 -0.006 0.000 0.881 42 E CB 0.379 30.076 29.700 -0.005 0.000 0.970 42 E HN 0.376 nan 8.360 nan 0.000 0.486 43 K N 0.718 121.111 120.400 -0.012 0.000 3.096 43 K HA -0.180 4.140 4.320 0.000 0.000 0.266 43 K C -0.168 176.424 176.600 -0.014 0.000 1.043 43 K CA 0.450 56.730 56.287 -0.012 0.000 0.758 43 K CB -1.786 30.709 32.500 -0.008 0.000 1.260 43 K HN 0.202 nan 8.250 nan 0.000 0.481 44 I N -0.042 120.515 120.570 -0.020 0.000 2.797 44 I HA 0.160 4.330 4.170 0.000 0.000 0.307 44 I C 0.706 176.805 176.117 -0.030 0.000 1.033 44 I CA -1.317 59.970 61.300 -0.021 0.000 1.071 44 I CB 1.351 39.336 38.000 -0.024 0.000 1.255 44 I HN 0.038 nan 8.210 nan 0.000 0.445 45 N N 4.695 123.379 118.700 -0.026 0.000 2.411 45 N HA 0.017 4.757 4.740 0.000 0.000 0.261 45 N C -1.903 173.575 175.510 -0.053 0.000 1.248 45 N CA -1.090 51.940 53.050 -0.033 0.000 0.885 45 N CB 0.886 39.357 38.487 -0.025 0.000 1.062 45 N HN 0.236 nan 8.380 nan 0.000 0.471 46 P HA -0.157 nan 4.420 nan 0.000 0.216 46 P C 0.671 177.915 177.300 -0.093 0.000 1.154 46 P CA 1.335 64.385 63.100 -0.083 0.000 0.865 46 P CB 0.209 31.870 31.700 -0.064 0.000 0.789 47 N N -1.517 117.141 118.700 -0.070 0.000 2.149 47 N HA -0.109 4.631 4.740 0.000 0.000 0.188 47 N C 1.653 177.113 175.510 -0.083 0.000 1.019 47 N CA 1.582 54.588 53.050 -0.073 0.000 0.857 47 N CB -1.239 37.212 38.487 -0.060 0.000 0.997 47 N HN 0.155 nan 8.380 nan 0.000 0.426 48 T N 0.237 114.753 114.554 -0.064 0.000 2.737 48 T HA -0.039 4.311 4.350 0.000 0.000 0.265 48 T C 2.091 176.771 174.700 -0.034 0.000 1.038 48 T CA 0.875 62.957 62.100 -0.031 0.000 1.144 48 T CB -0.359 68.512 68.868 0.005 0.000 0.866 48 T HN -0.027 nan 8.240 nan 0.000 0.434 49 V N 1.773 121.624 119.914 -0.104 0.000 2.407 49 V HA -0.172 3.948 4.120 0.000 0.000 0.248 49 V C 2.879 178.791 176.094 -0.304 0.000 1.055 49 V CA 1.633 63.797 62.300 -0.227 0.000 1.049 49 V CB -1.203 30.422 31.823 -0.329 0.000 0.662 49 V HN 0.529 nan 8.190 nan 0.000 0.455 50 A N -0.044 122.649 122.820 -0.211 0.000 1.940 50 A HA -0.239 4.081 4.320 0.000 0.000 0.219 50 A C 2.283 179.849 177.584 -0.030 0.000 1.176 50 A CA 1.917 53.884 52.037 -0.118 0.000 0.631 50 A CB -0.400 18.553 19.000 -0.080 0.000 0.814 50 A HN 0.572 nan 8.150 nan 0.000 0.446 51 K N -0.271 120.091 120.400 -0.064 0.000 2.097 51 K HA -0.018 4.302 4.320 0.000 0.000 0.205 51 K C 2.303 178.989 176.600 0.144 0.000 1.050 51 K CA 1.029 57.259 56.287 -0.094 0.000 0.938 51 K CB -0.334 31.904 32.500 -0.437 0.000 0.718 51 K HN 0.436 nan 8.250 nan 0.000 0.442 52 A N 1.190 124.141 122.820 0.219 0.000 1.877 52 A HA -0.174 4.146 4.320 0.000 0.000 0.216 52 A C 1.931 179.704 177.584 0.316 0.000 1.186 52 A CA 1.225 53.441 52.037 0.298 0.000 0.620 52 A CB -0.703 18.414 19.000 0.195 0.000 0.822 52 A HN 0.195 nan 8.150 nan 0.000 0.443 53 Y N 0.217 120.558 120.300 0.069 0.000 2.128 53 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 53 Y C 2.396 178.323 175.900 0.045 0.000 1.154 53 Y CA 1.360 59.485 58.100 0.042 0.000 1.149 53 Y CB -0.722 37.750 38.460 0.020 0.000 0.976 53 Y HN 0.421 nan 8.280 nan 0.000 0.505 54 K N 0.244 120.773 120.400 0.215 0.000 2.103 54 K HA -0.265 4.055 4.320 0.000 0.000 0.207 54 K C 2.057 178.727 176.600 0.116 0.000 1.048 54 K CA 1.941 58.303 56.287 0.125 0.000 0.930 54 K CB -0.025 32.521 32.500 0.077 0.000 0.716 54 K HN 0.168 nan 8.250 nan 0.000 0.444 55 E N 0.441 120.736 120.200 0.159 0.000 2.076 55 E HA -0.110 4.240 4.350 0.000 0.000 0.190 55 E C 1.855 178.518 176.600 0.104 0.000 0.979 55 E CA 0.669 57.161 56.400 0.152 0.000 0.807 55 E CB -0.180 29.664 29.700 0.240 0.000 0.761 55 E HN 0.162 nan 8.360 nan 0.000 0.454 56 L N 1.321 122.610 121.223 0.109 0.000 2.081 56 L HA -0.158 4.183 4.340 0.000 0.000 0.212 56 L C 2.303 179.196 176.870 0.037 0.000 1.080 56 L CA 2.022 56.899 54.840 0.063 0.000 0.754 56 L CB -1.149 40.943 42.059 0.054 0.000 0.893 56 L HN 0.358 nan 8.230 nan 0.000 0.433 57 E N -0.852 119.373 120.200 0.043 0.000 2.072 57 E HA -0.156 4.194 4.350 0.000 0.000 0.190 57 E C 2.230 178.849 176.600 0.031 0.000 0.982 57 E CA 0.984 57.400 56.400 0.027 0.000 0.803 57 E CB 0.048 29.766 29.700 0.030 0.000 0.755 57 E HN 0.422 nan 8.360 nan 0.000 0.453 58 A N 0.788 123.634 122.820 0.042 0.000 1.940 58 A HA -0.233 4.088 4.320 0.000 0.000 0.219 58 A C 1.884 179.486 177.584 0.030 0.000 1.176 58 A CA 1.561 53.621 52.037 0.038 0.000 0.631 58 A CB -0.436 18.593 19.000 0.048 0.000 0.814 58 A HN 0.346 nan 8.150 nan 0.000 0.446 59 Q N -0.897 118.922 119.800 0.031 0.000 2.322 59 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 59 Q C -0.374 175.636 176.000 0.016 0.000 0.923 59 Q CA -0.112 55.705 55.803 0.022 0.000 0.949 59 Q CB 0.274 29.025 28.738 0.022 0.000 1.039 59 Q HN 0.375 nan 8.270 nan 0.000 0.496 60 K N -0.789 119.620 120.400 0.016 0.000 3.016 60 K HA -0.191 4.129 4.320 0.000 0.000 0.262 60 K C 0.542 177.147 176.600 0.008 0.000 1.043 60 K CA 0.495 56.789 56.287 0.011 0.000 0.761 60 K CB -2.523 29.983 32.500 0.009 0.000 1.230 60 K HN 0.174 nan 8.250 nan 0.000 0.485 61 V N -0.272 119.646 119.914 0.007 0.000 2.725 61 V HA 0.110 4.230 4.120 0.000 0.000 0.247 61 V C 1.380 177.469 176.094 -0.007 0.000 1.058 61 V CA 1.542 63.843 62.300 0.002 0.000 1.080 61 V CB -0.289 31.537 31.823 0.004 0.000 0.713 61 V HN 0.509 nan 8.190 nan 0.000 0.465 62 I N -2.263 118.297 120.570 -0.017 0.000 3.095 62 I HA 0.668 4.838 4.170 0.000 0.000 0.310 62 I C -0.807 175.302 176.117 -0.013 0.000 1.196 62 I CA -1.095 60.185 61.300 -0.034 0.000 0.985 62 I CB 2.624 40.549 38.000 -0.126 0.000 1.250 62 I HN -0.163 nan 8.210 nan 0.000 0.446 63 R N 1.770 122.279 120.500 0.015 0.000 2.532 63 R HA 0.465 4.806 4.340 0.000 0.000 0.297 63 R C -1.336 175.010 176.300 0.076 0.000 0.984 63 R CA -0.485 55.641 56.100 0.044 0.000 0.884 63 R CB 2.342 32.675 30.300 0.054 0.000 1.182 63 R HN 0.827 nan 8.270 nan 0.000 0.442 64 T N 5.065 119.651 114.554 0.053 0.000 2.832 64 T HA 0.316 4.666 4.350 0.000 0.000 0.313 64 T C -0.581 174.173 174.700 0.090 0.000 1.035 64 T CA -0.327 61.813 62.100 0.066 0.000 0.950 64 T CB -0.019 68.870 68.868 0.034 0.000 0.984 64 T HN 0.297 nan 8.240 nan 0.000 0.486 65 I N 8.273 128.933 120.570 0.151 0.000 2.291 65 I HA 0.361 4.531 4.170 0.000 0.000 0.290 65 I C -2.137 174.040 176.117 0.100 0.000 1.050 65 I CA -2.543 58.821 61.300 0.107 0.000 1.245 65 I CB 1.153 39.198 38.000 0.075 0.000 1.405 65 I HN 0.373 nan 8.210 nan 0.000 0.478 66 P HA 0.141 nan 4.420 nan 0.000 0.263 66 P C 0.843 178.176 177.300 0.054 0.000 1.175 66 P CA 0.772 63.903 63.100 0.051 0.000 0.761 66 P CB 0.463 32.184 31.700 0.035 0.000 0.794 67 G N 2.104 110.934 108.800 0.050 0.000 2.257 67 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 67 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 67 G C 1.053 175.991 174.900 0.064 0.000 0.984 67 G CA 0.973 46.100 45.100 0.047 0.000 0.626 67 G HN 0.601 nan 8.290 nan 0.000 0.540 68 K N -0.606 119.854 120.400 0.100 0.000 2.273 68 K HA 0.523 4.843 4.320 0.000 0.000 0.206 68 K C 1.281 177.988 176.600 0.179 0.000 1.072 68 K CA 1.396 57.779 56.287 0.160 0.000 0.953 68 K CB 0.495 33.118 32.500 0.204 0.000 1.043 68 K HN 1.270 nan 8.250 nan 0.000 0.477 69 G N -0.842 108.063 108.800 0.174 0.000 2.345 69 G HA2 0.102 4.062 3.960 0.000 0.000 0.285 69 G HA3 0.102 4.062 3.960 0.000 0.000 0.285 69 G C -1.491 173.344 174.900 -0.108 0.000 1.297 69 G CA -0.832 44.221 45.100 -0.078 0.000 0.875 69 G HN -0.025 nan 8.290 nan 0.000 0.506 70 T N 0.482 114.797 114.554 -0.399 0.000 2.807 70 T HA 0.731 5.081 4.350 0.000 0.000 0.279 70 T C -1.312 173.048 174.700 -0.567 0.000 0.993 70 T CA -0.029 61.887 62.100 -0.305 0.000 0.970 70 T CB 1.073 69.738 68.868 -0.338 0.000 0.950 70 T HN 0.414 nan 8.240 nan 0.000 0.441 71 F N 1.881 121.765 119.950 -0.110 0.000 2.588 71 F HA 0.506 5.033 4.527 0.000 0.000 0.310 71 F C -0.006 175.741 175.800 -0.088 0.000 1.082 71 F CA -1.501 56.450 58.000 -0.081 0.000 0.929 71 F CB 1.087 40.057 39.000 -0.050 0.000 1.254 71 F HN 0.272 nan 8.300 nan 0.000 0.455 72 I N 1.307 121.936 120.570 0.099 0.000 2.775 72 I HA -0.047 4.123 4.170 0.000 0.000 0.290 72 I C 1.113 177.271 176.117 0.067 0.000 1.203 72 I CA 0.273 61.602 61.300 0.048 0.000 1.433 72 I CB 0.104 38.124 38.000 0.034 0.000 1.354 72 I HN 0.585 nan 8.210 nan 0.000 0.579 73 T N 4.581 119.154 114.554 0.032 0.000 2.906 73 T HA 0.051 4.401 4.350 0.000 0.000 0.329 73 T C 1.424 176.131 174.700 0.012 0.000 1.091 73 T CA 0.576 62.687 62.100 0.019 0.000 1.127 73 T CB 0.461 69.334 68.868 0.009 0.000 1.035 73 T HN 0.863 nan 8.240 nan 0.000 0.547 74 G N 2.887 111.685 108.800 -0.002 0.000 2.534 74 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 74 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 74 G C 0.935 175.832 174.900 -0.005 0.000 1.128 74 G CA -0.104 44.991 45.100 -0.009 0.000 0.784 74 G HN 0.753 nan 8.290 nan 0.000 0.542 75 N N 1.427 120.125 118.700 -0.002 0.000 3.052 75 N HA 0.034 4.774 4.740 0.000 0.000 0.302 75 N C 1.731 177.242 175.510 0.001 0.000 1.332 75 N CA 0.621 53.670 53.050 -0.001 0.000 1.129 75 N CB 0.533 39.019 38.487 -0.001 0.000 1.436 75 N HN 0.359 nan 8.380 nan 0.000 0.536 76 T N -3.065 111.490 114.554 0.002 0.000 2.985 76 T HA 0.012 4.362 4.350 0.000 0.000 0.266 76 T C 1.953 176.654 174.700 0.002 0.000 1.076 76 T CA 0.654 62.756 62.100 0.003 0.000 1.135 76 T CB 0.079 68.950 68.868 0.005 0.000 0.890 76 T HN 0.187 nan 8.240 nan 0.000 0.480 77 A N 1.414 124.235 122.820 0.001 0.000 1.972 77 A HA 0.011 4.331 4.320 0.000 0.000 0.219 77 A C 2.670 180.255 177.584 0.001 0.000 1.169 77 A CA 1.815 53.852 52.037 0.001 0.000 0.635 77 A CB -1.207 17.793 19.000 -0.000 0.000 0.810 77 A HN 0.518 nan 8.150 nan 0.000 0.446 78 S N -0.522 115.178 115.700 0.001 0.000 2.348 78 S HA -0.144 4.327 4.470 0.000 0.000 0.221 78 S C 1.937 176.538 174.600 0.002 0.000 1.033 78 S CA 1.698 59.899 58.200 0.001 0.000 1.010 78 S CB -0.507 62.693 63.200 0.001 0.000 0.891 78 S HN 0.334 nan 8.310 nan 0.000 0.442 79 V N 2.010 121.925 119.914 0.002 0.000 2.332 79 V HA -0.208 3.912 4.120 0.000 0.000 0.248 79 V C 2.429 178.524 176.094 0.002 0.000 1.055 79 V CA 2.049 64.350 62.300 0.002 0.000 1.038 79 V CB -0.697 31.128 31.823 0.003 0.000 0.651 79 V HN 0.464 nan 8.190 nan 0.000 0.450 80 K N 0.012 120.413 120.400 0.002 0.000 2.057 80 K HA -0.167 4.153 4.320 0.000 0.000 0.207 80 K C 2.112 178.713 176.600 0.001 0.000 1.049 80 K CA 1.606 57.894 56.287 0.001 0.000 0.931 80 K CB -0.313 32.188 32.500 0.001 0.000 0.714 80 K HN 0.400 nan 8.250 nan 0.000 0.440 81 N N 0.456 119.157 118.700 0.001 0.000 2.120 81 N HA -0.096 4.644 4.740 0.000 0.000 0.188 81 N C 1.761 177.272 175.510 0.000 0.000 1.024 81 N CA 1.326 54.376 53.050 0.000 0.000 0.852 81 N CB -0.231 38.256 38.487 0.000 0.000 1.003 81 N HN 0.042 nan 8.380 nan 0.000 0.424 82 S N 0.678 116.379 115.700 0.000 0.000 2.371 82 S HA -0.089 4.382 4.470 0.000 0.000 0.224 82 S C 1.734 176.334 174.600 -0.001 0.000 1.029 82 S CA 0.814 59.014 58.200 0.000 0.000 0.978 82 S CB -0.405 62.795 63.200 0.001 0.000 0.833 82 S HN 0.419 nan 8.310 nan 0.000 0.466 83 N N 1.640 120.339 118.700 -0.001 0.000 2.104 83 N HA -0.195 4.545 4.740 0.000 0.000 0.190 83 N C 1.829 177.338 175.510 -0.002 0.000 1.024 83 N CA 1.590 54.640 53.050 -0.001 0.000 0.853 83 N CB -0.283 38.203 38.487 -0.001 0.000 1.008 83 N HN 0.471 nan 8.380 nan 0.000 0.424 84 Q N -0.363 119.436 119.800 -0.001 0.000 2.135 84 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 84 Q C 1.243 177.242 176.000 -0.001 0.000 0.981 84 Q CA 1.403 57.206 55.803 -0.001 0.000 0.856 84 Q CB -0.074 28.663 28.738 -0.001 0.000 0.902 84 Q HN 0.434 nan 8.270 nan 0.000 0.425 85 N N 0.330 119.030 118.700 -0.001 0.000 2.166 85 N HA -0.167 4.573 4.740 0.000 0.000 0.186 85 N C 1.572 177.081 175.510 -0.002 0.000 1.019 85 N CA 1.118 54.167 53.050 -0.001 0.000 0.856 85 N CB -0.313 38.173 38.487 -0.001 0.000 0.993 85 N HN 0.265 nan 8.380 nan 0.000 0.426 86 R N 0.869 121.367 120.500 -0.003 0.000 2.070 86 R HA -0.034 4.306 4.340 0.000 0.000 0.233 86 R C 2.011 178.309 176.300 -0.004 0.000 1.137 86 R CA 1.090 57.188 56.100 -0.004 0.000 0.945 86 R CB -0.390 29.907 30.300 -0.005 0.000 0.845 86 R HN 0.167 nan 8.270 nan 0.000 0.430 87 L N 0.743 121.964 121.223 -0.003 0.000 2.083 87 L HA -0.181 4.159 4.340 0.000 0.000 0.209 87 L C 2.493 179.362 176.870 -0.002 0.000 1.083 87 L CA 1.029 55.867 54.840 -0.003 0.000 0.752 87 L CB -0.323 41.734 42.059 -0.002 0.000 0.899 87 L HN 0.305 nan 8.230 nan 0.000 0.433 88 L N -0.685 120.537 121.223 -0.002 0.000 2.141 88 L HA -0.152 4.188 4.340 0.000 0.000 0.209 88 L C 2.831 179.700 176.870 -0.002 0.000 1.094 88 L CA 0.931 55.770 54.840 -0.002 0.000 0.763 88 L CB -0.574 41.484 42.059 -0.001 0.000 0.908 88 L HN 0.237 nan 8.230 nan 0.000 0.437 89 A N -0.088 122.731 122.820 -0.002 0.000 1.873 89 A HA -0.217 4.103 4.320 0.000 0.000 0.215 89 A C 1.885 179.468 177.584 -0.003 0.000 1.186 89 A CA 1.816 53.851 52.037 -0.002 0.000 0.616 89 A CB -0.499 18.500 19.000 -0.002 0.000 0.823 89 A HN 0.315 nan 8.150 nan 0.000 0.442 90 D N -0.317 120.081 120.400 -0.003 0.000 2.133 90 D HA -0.164 4.476 4.640 0.000 0.000 0.195 90 D C 1.818 178.116 176.300 -0.003 0.000 0.997 90 D CA 1.422 55.419 54.000 -0.003 0.000 0.840 90 D CB -0.457 40.341 40.800 -0.004 0.000 0.947 90 D HN 0.351 nan 8.370 nan 0.000 0.452 91 L N 1.047 122.269 121.223 -0.002 0.000 2.017 91 L HA -0.179 4.161 4.340 0.000 0.000 0.208 91 L C 2.227 179.096 176.870 -0.002 0.000 1.073 91 L CA 2.184 57.023 54.840 -0.002 0.000 0.745 91 L CB -0.896 41.162 42.059 -0.002 0.000 0.894 91 L HN 0.071 nan 8.230 nan 0.000 0.432 92 S N -1.517 114.182 115.700 -0.001 0.000 2.423 92 S HA -0.240 4.230 4.470 0.000 0.000 0.231 92 S C 1.925 176.524 174.600 -0.001 0.000 1.014 92 S CA 1.026 59.225 58.200 -0.001 0.000 0.965 92 S CB -0.672 62.528 63.200 -0.001 0.000 0.785 92 S HN 0.718 nan 8.310 nan 0.000 0.495 93 Q N 0.896 120.695 119.800 -0.002 0.000 1.993 93 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 93 Q C 2.228 178.227 176.000 -0.002 0.000 0.984 93 Q CA 1.880 57.682 55.803 -0.002 0.000 0.837 93 Q CB -0.486 28.251 28.738 -0.002 0.000 0.902 93 Q HN 0.427 nan 8.270 nan 0.000 0.423 94 V N 0.897 120.810 119.914 -0.002 0.000 2.332 94 V HA -0.255 3.865 4.120 0.000 0.000 0.248 94 V C 2.204 178.297 176.094 -0.001 0.000 1.055 94 V CA 1.853 64.152 62.300 -0.002 0.000 1.038 94 V CB -0.383 31.439 31.823 -0.002 0.000 0.651 94 V HN 0.455 nan 8.190 nan 0.000 0.450 95 I N 0.224 120.793 120.570 -0.001 0.000 2.286 95 I HA -0.186 3.984 4.170 0.000 0.000 0.248 95 I C 2.711 178.827 176.117 -0.001 0.000 1.115 95 I CA 1.355 62.655 61.300 -0.001 0.000 1.392 95 I CB -0.722 37.278 38.000 -0.001 0.000 1.065 95 I HN 0.398 nan 8.210 nan 0.000 0.418 96 A N 0.476 123.296 122.820 -0.001 0.000 1.865 96 A HA -0.293 4.027 4.320 0.000 0.000 0.217 96 A C 2.313 179.896 177.584 -0.001 0.000 1.191 96 A CA 2.121 54.157 52.037 -0.001 0.000 0.623 96 A CB -0.720 18.279 19.000 -0.001 0.000 0.826 96 A HN 0.464 nan 8.150 nan 0.000 0.444 97 E N -0.442 119.758 120.200 -0.001 0.000 2.110 97 E HA -0.143 4.207 4.350 0.000 0.000 0.193 97 E C 1.961 178.561 176.600 -0.001 0.000 0.988 97 E CA 0.946 57.345 56.400 -0.001 0.000 0.804 97 E CB -0.198 29.501 29.700 -0.001 0.000 0.745 97 E HN 0.629 nan 8.360 nan 0.000 0.458 98 L N 0.507 121.729 121.223 -0.001 0.000 2.083 98 L HA -0.202 4.138 4.340 0.000 0.000 0.209 98 L C 2.393 179.262 176.870 -0.001 0.000 1.083 98 L CA 0.913 55.752 54.840 -0.001 0.000 0.752 98 L CB -0.249 41.810 42.059 -0.001 0.000 0.899 98 L HN 0.249 nan 8.230 nan 0.000 0.433 99 I N -0.271 120.299 120.570 -0.001 0.000 2.394 99 I HA -0.274 3.896 4.170 0.000 0.000 0.251 99 I C 2.573 178.690 176.117 -0.000 0.000 1.136 99 I CA 1.170 62.469 61.300 -0.001 0.000 1.425 99 I CB -0.139 37.861 38.000 -0.000 0.000 1.079 99 I HN 0.224 nan 8.210 nan 0.000 0.425 100 K N 0.904 121.304 120.400 -0.000 0.000 2.243 100 K HA -0.071 4.249 4.320 0.000 0.000 0.201 100 K C 1.774 178.373 176.600 -0.000 0.000 1.051 100 K CA 1.171 57.458 56.287 -0.000 0.000 0.970 100 K CB 0.056 32.556 32.500 -0.000 0.000 0.755 100 K HN 0.249 nan 8.250 nan 0.000 0.465 101 S N -0.332 115.368 115.700 -0.001 0.000 2.803 101 S HA 0.153 4.623 4.470 0.000 0.000 0.228 101 S C 1.012 175.612 174.600 -0.000 0.000 0.953 101 S CA 0.196 58.396 58.200 -0.001 0.000 0.983 101 S CB -0.275 62.925 63.200 -0.001 0.000 0.784 101 S HN 0.526 nan 8.310 nan 0.000 0.498 102 G N 0.051 108.851 108.800 -0.000 0.000 2.153 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 102 G C -0.009 174.891 174.900 -0.000 0.000 0.994 102 G CA 0.113 45.213 45.100 -0.000 0.000 0.698 102 G HN 0.816 nan 8.290 nan 0.000 0.521 103 V N 0.923 120.837 119.914 -0.000 0.000 2.432 103 V HA 0.318 4.438 4.120 0.000 0.000 0.271 103 V C 1.004 177.098 176.094 -0.000 0.000 1.046 103 V CA -0.523 61.776 62.300 -0.000 0.000 0.945 103 V CB 1.348 33.171 31.823 -0.000 0.000 0.992 103 V HN 0.341 nan 8.190 nan 0.000 0.471 104 K N 3.183 123.583 120.400 -0.000 0.000 2.355 104 K HA 0.211 4.531 4.320 0.000 0.000 0.270 104 K C 1.456 178.056 176.600 -0.000 0.000 1.003 104 K CA 0.454 56.741 56.287 -0.000 0.000 0.957 104 K CB 0.786 33.286 32.500 -0.000 0.000 0.939 104 K HN 0.855 nan 8.250 nan 0.000 0.482 105 G N 1.650 110.449 108.800 -0.000 0.000 2.422 105 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 105 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 105 G C 1.241 176.140 174.900 -0.000 0.000 1.146 105 G CA 0.613 45.713 45.100 -0.000 0.000 0.769 105 G HN 0.831 nan 8.290 nan 0.000 0.547 106 E N 0.128 120.328 120.200 -0.000 0.000 2.118 106 E HA -0.207 4.143 4.350 0.000 0.000 0.195 106 E C 2.497 179.097 176.600 -0.000 0.000 0.992 106 E CA 1.024 57.424 56.400 -0.000 0.000 0.804 106 E CB -0.028 29.672 29.700 -0.000 0.000 0.741 106 E HN 0.348 nan 8.360 nan 0.000 0.458 107 R N 0.699 121.199 120.500 -0.000 0.000 2.066 107 R HA -0.061 4.279 4.340 0.000 0.000 0.232 107 R C 2.240 178.540 176.300 -0.000 0.000 1.131 107 R CA 1.332 57.432 56.100 -0.000 0.000 0.955 107 R CB -0.434 29.866 30.300 -0.000 0.000 0.851 107 R HN 0.219 nan 8.270 nan 0.000 0.432 108 I N 0.683 121.253 120.570 -0.000 0.000 2.248 108 I HA -0.327 3.843 4.170 0.000 0.000 0.248 108 I C 2.378 178.494 176.117 -0.000 0.000 1.107 108 I CA 1.581 62.880 61.300 -0.000 0.000 1.373 108 I CB -0.336 37.664 38.000 -0.001 0.000 1.055 108 I HN 0.254 nan 8.210 nan 0.000 0.418 109 K N 1.088 121.487 120.400 -0.000 0.000 2.032 109 K HA -0.209 4.111 4.320 0.000 0.000 0.209 109 K C 2.207 178.807 176.600 -0.000 0.000 1.048 109 K CA 1.396 57.683 56.287 -0.000 0.000 0.927 109 K CB 0.095 32.595 32.500 -0.000 0.000 0.712 109 K HN 0.017 nan 8.250 nan 0.000 0.441 110 K N 0.673 121.073 120.400 -0.000 0.000 2.057 110 K HA -0.115 4.205 4.320 0.000 0.000 0.207 110 K C 2.102 178.702 176.600 -0.000 0.000 1.049 110 K CA 1.359 57.645 56.287 -0.000 0.000 0.931 110 K CB -0.360 32.140 32.500 -0.000 0.000 0.714 110 K HN 0.308 nan 8.250 nan 0.000 0.440 111 I N 0.611 121.181 120.570 -0.000 0.000 2.179 111 I HA -0.256 3.914 4.170 0.000 0.000 0.242 111 I C 2.274 178.391 176.117 -0.000 0.000 1.088 111 I CA 0.915 62.215 61.300 -0.000 0.000 1.357 111 I CB -0.349 37.651 38.000 -0.001 0.000 1.051 111 I HN -0.154 nan 8.210 nan 0.000 0.409 112 V N 1.475 121.389 119.914 -0.000 0.000 2.343 112 V HA -0.304 3.816 4.120 0.000 0.000 0.247 112 V C 1.954 178.048 176.094 -0.000 0.000 1.051 112 V CA 2.477 64.776 62.300 -0.001 0.000 1.036 112 V CB -1.070 30.752 31.823 -0.001 0.000 0.654 112 V HN 0.499 nan 8.190 nan 0.000 0.451 113 N N 0.164 118.863 118.700 -0.000 0.000 2.104 113 N HA -0.194 4.546 4.740 0.000 0.000 0.190 113 N C 1.488 176.998 175.510 -0.000 0.000 1.024 113 N CA 1.564 54.614 53.050 -0.000 0.000 0.853 113 N CB -0.254 38.233 38.487 -0.000 0.000 1.008 113 N HN 0.462 nan 8.380 nan 0.000 0.424 114 D N 0.818 121.218 120.400 -0.000 0.000 2.097 114 D HA -0.070 4.570 4.640 0.000 0.000 0.195 114 D C 1.924 178.224 176.300 -0.000 0.000 0.989 114 D CA 0.764 54.764 54.000 -0.000 0.000 0.827 114 D CB -0.262 40.538 40.800 -0.000 0.000 0.966 114 D HN 0.298 nan 8.370 nan 0.000 0.456 115 I N 0.339 120.909 120.570 -0.000 0.000 2.361 115 I HA -0.212 3.958 4.170 0.000 0.000 0.251 115 I C 2.180 178.296 176.117 -0.000 0.000 1.133 115 I CA 0.721 62.021 61.300 -0.000 0.000 1.413 115 I CB -0.035 37.965 38.000 -0.001 0.000 1.073 115 I HN -0.014 nan 8.210 nan 0.000 0.424 116 L N -0.078 121.144 121.223 -0.000 0.000 2.375 116 L HA 0.064 4.404 4.340 0.000 0.000 0.215 116 L C 2.419 179.289 176.870 -0.000 0.000 1.108 116 L CA 0.622 55.462 54.840 -0.000 0.000 0.830 116 L CB -0.615 41.444 42.059 -0.000 0.000 0.959 116 L HN 0.256 nan 8.230 nan 0.000 0.457 117 G N 0.079 108.879 108.800 -0.000 0.000 2.708 117 G HA2 -0.044 3.916 3.960 0.000 0.000 0.210 117 G HA3 -0.044 3.916 3.960 0.000 0.000 0.210 117 G C 0.802 175.702 174.900 -0.000 0.000 1.141 117 G CA 0.313 45.413 45.100 -0.000 0.000 0.788 117 G HN 0.380 nan 8.290 nan 0.000 0.531 118 G N -0.126 108.674 108.800 -0.000 0.000 2.390 118 G HA2 0.476 4.436 3.960 0.000 0.000 0.270 118 G HA3 0.476 4.436 3.960 0.000 0.000 0.270 118 G C -0.216 174.684 174.900 -0.000 0.000 1.211 118 G CA -0.389 44.711 45.100 -0.000 0.000 0.842 118 G HN 0.212 nan 8.290 nan 0.000 0.519 119 K N 0.000 120.400 120.400 0.000 0.000 2.780 119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 119 K CA 0.000 56.287 56.287 0.000 0.000 0.838 119 K CB 0.000 32.500 32.500 0.000 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543