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 1fjg_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 2.562 123.073 120.500 0.019 0.000 2.723 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.358 3 R C 0.343 176.665 176.300 0.037 0.000 0.966 3 R CA 0.417 56.533 56.100 0.028 0.000 1.022 3 R CB -0.153 30.161 30.300 0.024 0.000 0.945 3 R HN 0.750 nan 8.270 nan 0.000 0.420 4 I N 1.078 121.678 120.570 0.050 0.000 3.708 4 I HA 0.079 4.249 4.170 -0.000 0.000 0.302 4 I C 0.856 177.018 176.117 0.074 0.000 1.255 4 I CA 0.251 61.589 61.300 0.064 0.000 1.362 4 I CB 0.508 38.555 38.000 0.078 0.000 1.100 4 I HN 0.468 nan 8.210 nan 0.000 0.434 5 A N 0.044 122.908 122.820 0.074 0.000 2.483 5 A HA 0.676 4.996 4.320 -0.000 0.000 0.286 5 A C 0.200 177.823 177.584 0.065 0.000 1.207 5 A CA -0.202 51.882 52.037 0.079 0.000 0.764 5 A CB 0.078 19.138 19.000 0.099 0.000 1.341 5 A HN 0.150 nan 8.150 nan 0.000 0.428 6 G N 0.172 109.011 108.800 0.065 0.000 2.193 6 G HA2 0.411 4.371 3.960 -0.000 0.000 0.275 6 G HA3 0.411 4.371 3.960 -0.000 0.000 0.275 6 G C 0.852 175.780 174.900 0.047 0.000 0.882 6 G CA 1.465 46.596 45.100 0.051 0.000 1.135 6 G HN 2.396 nan 8.290 nan 0.000 0.349 7 V N -1.262 118.675 119.914 0.037 0.000 3.078 7 V HA -0.228 3.892 4.120 -0.000 0.000 0.168 7 V C 0.424 176.543 176.094 0.041 0.000 0.466 7 V CA 1.752 64.071 62.300 0.032 0.000 1.138 7 V CB -2.030 29.808 31.823 0.024 0.000 1.308 7 V HN 0.699 nan 8.190 nan 0.000 1.101 8 E N 1.023 121.254 120.200 0.053 0.000 2.366 8 E HA 0.716 5.066 4.350 -0.000 0.000 0.266 8 E C -0.079 176.551 176.600 0.050 0.000 1.051 8 E CA -0.078 56.361 56.400 0.065 0.000 0.884 8 E CB 1.524 31.274 29.700 0.083 0.000 1.006 8 E HN 0.802 nan 8.360 nan 0.000 0.417 9 I N 1.922 122.519 120.570 0.045 0.000 2.628 9 I HA 0.179 4.349 4.170 -0.000 0.000 0.271 9 I C -2.436 173.671 176.117 -0.016 0.000 1.237 9 I CA -1.460 59.850 61.300 0.017 0.000 1.036 9 I CB 1.131 39.137 38.000 0.011 0.000 1.285 9 I HN 0.154 nan 8.210 nan 0.000 0.500 10 P HA 0.690 nan 4.420 nan 0.000 0.278 10 P C -0.677 176.547 177.300 -0.126 0.000 1.258 10 P CA -0.539 62.482 63.100 -0.133 0.000 0.811 10 P CB 2.181 33.827 31.700 -0.090 0.000 1.063 11 R N 0.149 120.538 120.500 -0.186 0.000 2.741 11 R HA 0.159 4.499 4.340 -0.000 0.000 0.276 11 R C 0.166 176.397 176.300 -0.115 0.000 1.028 11 R CA -0.576 55.454 56.100 -0.116 0.000 0.865 11 R CB 0.418 30.670 30.300 -0.080 0.000 1.268 11 R HN 0.481 nan 8.270 nan 0.000 0.475 12 N N 0.403 119.062 118.700 -0.069 0.000 2.672 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 12 N C -1.278 174.203 175.510 -0.049 0.000 1.137 12 N CA 2.038 55.057 53.050 -0.051 0.000 0.825 12 N CB -0.288 38.172 38.487 -0.045 0.000 1.165 12 N HN 0.483 nan 8.380 nan 0.000 0.578 13 K N -0.053 120.308 120.400 -0.065 0.000 2.346 13 K HA 0.448 4.768 4.320 -0.000 0.000 0.238 13 K C 0.147 176.731 176.600 -0.027 0.000 1.039 13 K CA -0.867 55.394 56.287 -0.045 0.000 0.861 13 K CB 1.258 33.719 32.500 -0.064 0.000 1.278 13 K HN -0.014 nan 8.250 nan 0.000 0.460 14 R N 0.292 120.789 120.500 -0.004 0.000 2.756 14 R HA -0.033 4.307 4.340 -0.000 0.000 0.264 14 R C 1.176 177.482 176.300 0.010 0.000 1.026 14 R CA -0.202 55.902 56.100 0.007 0.000 1.121 14 R CB 0.131 30.442 30.300 0.019 0.000 0.999 14 R HN 0.350 nan 8.270 nan 0.000 0.449 15 V N 1.698 121.623 119.914 0.017 0.000 2.453 15 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 15 V C 1.722 177.846 176.094 0.051 0.000 1.048 15 V CA 2.054 64.370 62.300 0.028 0.000 1.049 15 V CB -0.621 31.221 31.823 0.032 0.000 0.672 15 V HN 0.892 nan 8.190 nan 0.000 0.457 16 D N 0.162 120.593 120.400 0.050 0.000 2.384 16 D HA -0.107 4.533 4.640 -0.000 0.000 0.222 16 D C 1.583 177.923 176.300 0.068 0.000 0.976 16 D CA 0.904 54.939 54.000 0.059 0.000 0.915 16 D CB -0.003 40.825 40.800 0.047 0.000 0.896 16 D HN 0.393 nan 8.370 nan 0.000 0.523 17 V N -0.030 119.931 119.914 0.079 0.000 3.455 17 V HA 0.240 4.360 4.120 -0.000 0.000 0.250 17 V C 2.442 178.664 176.094 0.212 0.000 1.230 17 V CA 0.702 63.076 62.300 0.123 0.000 1.105 17 V CB 0.400 32.288 31.823 0.107 0.000 0.850 17 V HN 0.314 nan 8.190 nan 0.000 0.461 18 A N -0.036 122.849 122.820 0.109 0.000 1.970 18 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 18 A C 2.014 179.695 177.584 0.161 0.000 1.170 18 A CA 1.026 53.088 52.037 0.040 0.000 0.645 18 A CB -0.340 18.612 19.000 -0.080 0.000 0.816 18 A HN 0.459 nan 8.150 nan 0.000 0.447 19 L N -0.277 121.027 121.223 0.134 0.000 2.362 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 19 L C 2.387 179.336 176.870 0.132 0.000 1.134 19 L CA 1.253 56.171 54.840 0.129 0.000 0.807 19 L CB -0.543 41.586 42.059 0.116 0.000 0.927 19 L HN 0.308 nan 8.230 nan 0.000 0.447 20 T N -1.474 113.180 114.554 0.167 0.000 2.833 20 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 20 T C 1.308 176.039 174.700 0.053 0.000 1.054 20 T CA 1.069 63.214 62.100 0.074 0.000 1.135 20 T CB -0.282 68.616 68.868 0.050 0.000 0.869 20 T HN 0.243 nan 8.240 nan 0.000 0.466 21 Y N 0.970 121.273 120.300 0.005 0.000 2.680 21 Y HA 0.240 4.790 4.550 -0.000 0.000 0.303 21 Y C 0.810 176.731 175.900 0.035 0.000 1.166 21 Y CA -0.594 57.518 58.100 0.020 0.000 1.344 21 Y CB -0.905 37.569 38.460 0.024 0.000 1.002 21 Y HN 0.253 nan 8.280 nan 0.000 0.537 22 I N -1.023 119.631 120.570 0.140 0.000 2.385 22 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 22 I C 1.120 177.281 176.117 0.072 0.000 0.988 22 I CA -0.799 60.570 61.300 0.114 0.000 1.265 22 I CB 0.841 38.898 38.000 0.094 0.000 1.388 22 I HN -0.028 nan 8.210 nan 0.000 0.480 23 Y N 5.182 125.482 120.300 -0.001 0.000 2.348 23 Y HA -0.198 4.352 4.550 -0.000 0.000 0.285 23 Y C 1.873 177.744 175.900 -0.049 0.000 1.173 23 Y CA 1.784 59.869 58.100 -0.026 0.000 1.263 23 Y CB 0.034 38.485 38.460 -0.015 0.000 0.974 23 Y HN 0.629 nan 8.280 nan 0.000 0.547 24 G N -0.980 107.703 108.800 -0.195 0.000 3.277 24 G HA2 0.259 4.219 3.960 -0.000 0.000 0.243 24 G HA3 0.259 4.219 3.960 -0.000 0.000 0.243 24 G C 0.057 174.760 174.900 -0.327 0.000 1.107 24 G CA -0.162 44.754 45.100 -0.307 0.000 0.771 24 G HN 0.232 nan 8.290 nan 0.000 0.544 25 I N -0.052 120.368 120.570 -0.251 0.000 2.740 25 I HA 0.775 4.945 4.170 -0.000 0.000 0.303 25 I C 0.140 176.135 176.117 -0.203 0.000 1.044 25 I CA -1.153 59.980 61.300 -0.279 0.000 1.064 25 I CB 2.573 40.465 38.000 -0.179 0.000 1.249 25 I HN 0.022 nan 8.210 nan 0.000 0.433 26 G N 2.222 110.898 108.800 -0.207 0.000 2.655 26 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 26 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 26 G C -0.122 174.713 174.900 -0.109 0.000 1.485 26 G CA -0.513 44.505 45.100 -0.136 0.000 0.869 26 G HN 0.431 nan 8.290 nan 0.000 0.540 27 K N 0.248 120.613 120.400 -0.057 0.000 2.440 27 K HA -0.430 3.890 4.320 -0.000 0.000 0.196 27 K C 2.697 179.277 176.600 -0.033 0.000 0.753 27 K CA 2.911 59.179 56.287 -0.031 0.000 1.072 27 K CB -1.484 30.998 32.500 -0.030 0.000 1.177 27 K HN 1.158 nan 8.250 nan 0.000 0.608 28 A N 0.824 123.609 122.820 -0.057 0.000 1.859 28 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 28 A C 2.319 179.878 177.584 -0.041 0.000 1.209 28 A CA 2.691 54.700 52.037 -0.047 0.000 0.639 28 A CB -0.579 18.379 19.000 -0.071 0.000 0.835 28 A HN 0.511 nan 8.150 nan 0.000 0.450 29 R N -0.884 119.521 120.500 -0.159 0.000 2.115 29 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 29 R C 2.482 178.778 176.300 -0.006 0.000 1.100 29 R CA 0.938 56.889 56.100 -0.247 0.000 0.980 29 R CB -0.419 29.325 30.300 -0.927 0.000 0.875 29 R HN 0.551 nan 8.270 nan 0.000 0.445 30 A N 1.803 124.611 122.820 -0.020 0.000 1.858 30 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 30 A C 1.837 179.493 177.584 0.120 0.000 1.190 30 A CA 1.443 53.524 52.037 0.073 0.000 0.617 30 A CB -0.282 18.742 19.000 0.040 0.000 0.827 30 A HN 0.191 nan 8.150 nan 0.000 0.443 31 K N -0.508 119.942 120.400 0.084 0.000 2.360 31 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 31 K C 1.973 178.645 176.600 0.120 0.000 1.046 31 K CA 1.249 57.586 56.287 0.083 0.000 0.945 31 K CB -0.024 32.508 32.500 0.054 0.000 0.750 31 K HN 0.721 nan 8.250 nan 0.000 0.464 32 E N 0.815 121.131 120.200 0.193 0.000 2.021 32 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 32 E C 2.056 178.829 176.600 0.288 0.000 0.980 32 E CA 0.767 57.325 56.400 0.264 0.000 0.803 32 E CB -0.019 29.929 29.700 0.413 0.000 0.766 32 E HN 0.263 nan 8.360 nan 0.000 0.449 33 A N 1.334 124.446 122.820 0.486 0.000 1.948 33 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 33 A C 2.208 179.858 177.584 0.111 0.000 1.177 33 A CA 1.260 53.553 52.037 0.427 0.000 0.636 33 A CB -0.730 18.657 19.000 0.645 0.000 0.815 33 A HN 0.311 nan 8.150 nan 0.000 0.449 34 L N -1.258 120.038 121.223 0.121 0.000 2.093 34 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 34 L C 2.648 179.519 176.870 0.001 0.000 1.085 34 L CA 1.621 56.491 54.840 0.050 0.000 0.755 34 L CB -0.503 41.592 42.059 0.060 0.000 0.904 34 L HN 0.482 nan 8.230 nan 0.000 0.435 35 E N 1.374 121.581 120.200 0.012 0.000 2.017 35 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 35 E C 1.643 178.199 176.600 -0.073 0.000 0.997 35 E CA 1.578 57.970 56.400 -0.012 0.000 0.804 35 E CB -0.006 29.704 29.700 0.017 0.000 0.757 35 E HN 0.216 nan 8.360 nan 0.000 0.448 36 K N -0.682 119.632 120.400 -0.144 0.000 2.591 36 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 36 K C 0.416 176.803 176.600 -0.354 0.000 1.026 36 K CA 0.674 56.796 56.287 -0.275 0.000 1.127 36 K CB 0.297 32.547 32.500 -0.417 0.000 0.871 36 K HN 0.056 nan 8.250 nan 0.000 0.507 37 T N -1.329 113.092 114.554 -0.222 0.000 3.016 37 T HA 0.128 4.478 4.350 -0.000 0.000 0.271 37 T C 1.126 175.772 174.700 -0.089 0.000 0.968 37 T CA 0.394 62.392 62.100 -0.170 0.000 0.891 37 T CB 1.044 69.837 68.868 -0.125 0.000 1.149 37 T HN 0.414 nan 8.240 nan 0.000 0.524 38 G N 2.209 110.965 108.800 -0.072 0.000 2.267 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 38 G C 0.209 175.095 174.900 -0.024 0.000 0.998 38 G CA 0.028 45.102 45.100 -0.043 0.000 0.620 38 G HN 0.500 nan 8.290 nan 0.000 0.529 39 I N 1.483 122.042 120.570 -0.018 0.000 2.752 39 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 39 I C 0.823 176.941 176.117 0.002 0.000 1.188 39 I CA -0.689 60.608 61.300 -0.004 0.000 1.427 39 I CB 0.055 38.059 38.000 0.007 0.000 1.365 39 I HN 0.405 nan 8.210 nan 0.000 0.585 40 N N 7.302 126.004 118.700 0.004 0.000 2.401 40 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 40 N C -1.813 173.705 175.510 0.012 0.000 1.110 40 N CA -1.253 51.801 53.050 0.006 0.000 0.949 40 N CB 1.333 39.822 38.487 0.004 0.000 1.110 40 N HN 0.266 nan 8.380 nan 0.000 0.490 41 P HA -0.277 nan 4.420 nan 0.000 0.216 41 P C 0.992 178.304 177.300 0.019 0.000 1.167 41 P CA 1.757 64.871 63.100 0.024 0.000 0.914 41 P CB 0.062 31.778 31.700 0.026 0.000 0.793 42 A N -0.963 121.866 122.820 0.015 0.000 2.104 42 A HA -0.188 4.132 4.320 -0.000 0.000 0.223 42 A C 1.143 178.733 177.584 0.009 0.000 1.164 42 A CA 1.881 53.926 52.037 0.012 0.000 0.659 42 A CB -2.094 16.912 19.000 0.009 0.000 0.808 42 A HN 0.435 nan 8.150 nan 0.000 0.465 43 T N -1.335 113.224 114.554 0.008 0.000 2.916 43 T HA 0.434 4.784 4.350 -0.000 0.000 0.303 43 T C 0.111 174.812 174.700 0.003 0.000 1.025 43 T CA -0.694 61.409 62.100 0.005 0.000 1.142 43 T CB 0.561 69.431 68.868 0.005 0.000 0.947 43 T HN 0.243 nan 8.240 nan 0.000 0.544 44 R N 2.589 123.088 120.500 -0.002 0.000 2.491 44 R HA 0.278 4.618 4.340 -0.000 0.000 0.283 44 R C 1.519 177.814 176.300 -0.010 0.000 1.072 44 R CA -0.745 55.350 56.100 -0.008 0.000 1.048 44 R CB -0.158 30.136 30.300 -0.010 0.000 0.983 44 R HN 0.598 nan 8.270 nan 0.000 0.450 45 V N 4.220 124.123 119.914 -0.018 0.000 2.313 45 V HA -0.410 3.710 4.120 -0.000 0.000 0.253 45 V C 1.942 178.029 176.094 -0.013 0.000 1.070 45 V CA 2.529 64.819 62.300 -0.017 0.000 1.057 45 V CB -0.571 31.231 31.823 -0.034 0.000 0.653 45 V HN 0.804 nan 8.190 nan 0.000 0.450 46 K N 0.126 120.516 120.400 -0.017 0.000 2.009 46 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 46 K C 1.641 178.237 176.600 -0.007 0.000 1.049 46 K CA 1.979 58.258 56.287 -0.012 0.000 0.929 46 K CB -0.628 31.863 32.500 -0.014 0.000 0.714 46 K HN 0.367 nan 8.250 nan 0.000 0.440 47 D N 1.186 121.582 120.400 -0.006 0.000 2.384 47 D HA -0.020 4.620 4.640 -0.000 0.000 0.222 47 D C 0.798 177.097 176.300 -0.001 0.000 0.976 47 D CA 0.513 54.511 54.000 -0.003 0.000 0.915 47 D CB -0.199 40.599 40.800 -0.003 0.000 0.896 47 D HN 0.197 nan 8.370 nan 0.000 0.523 48 L N 0.522 121.745 121.223 -0.000 0.000 2.492 48 L HA -0.016 4.324 4.340 -0.000 0.000 0.280 48 L C 0.958 177.829 176.870 0.002 0.000 1.240 48 L CA 0.578 55.419 54.840 0.003 0.000 0.831 48 L CB 0.390 42.453 42.059 0.006 0.000 1.100 48 L HN -0.177 nan 8.230 nan 0.000 0.505 49 T N 0.702 115.258 114.554 0.003 0.000 2.829 49 T HA 0.063 4.413 4.350 -0.000 0.000 0.282 49 T C 0.777 175.479 174.700 0.004 0.000 0.990 49 T CA -0.482 61.619 62.100 0.002 0.000 1.028 49 T CB 1.636 70.504 68.868 0.001 0.000 0.951 49 T HN 0.635 nan 8.240 nan 0.000 0.460 50 E N 3.617 123.819 120.200 0.003 0.000 2.136 50 E HA -0.246 4.104 4.350 -0.000 0.000 0.208 50 E C 2.070 178.673 176.600 0.006 0.000 1.035 50 E CA 2.334 58.737 56.400 0.005 0.000 0.838 50 E CB -0.426 29.276 29.700 0.003 0.000 0.748 50 E HN 0.731 nan 8.360 nan 0.000 0.459 51 A N 0.496 123.318 122.820 0.003 0.000 1.877 51 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 51 A C 2.125 179.710 177.584 0.003 0.000 1.186 51 A CA 1.900 53.938 52.037 0.002 0.000 0.620 51 A CB -0.704 18.295 19.000 -0.001 0.000 0.822 51 A HN 0.430 nan 8.150 nan 0.000 0.443 52 E N -0.282 119.920 120.200 0.003 0.000 2.058 52 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 52 E C 1.848 178.456 176.600 0.014 0.000 0.997 52 E CA 1.442 57.845 56.400 0.005 0.000 0.801 52 E CB -0.381 29.322 29.700 0.005 0.000 0.746 52 E HN 0.390 nan 8.360 nan 0.000 0.450 53 V N 1.148 121.071 119.914 0.015 0.000 2.867 53 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 53 V C 2.102 178.212 176.094 0.026 0.000 1.099 53 V CA 1.048 63.362 62.300 0.023 0.000 1.122 53 V CB -0.312 31.522 31.823 0.018 0.000 0.708 53 V HN 0.120 nan 8.190 nan 0.000 0.490 54 V N -0.320 119.605 119.914 0.020 0.000 2.300 54 V HA -0.120 4.000 4.120 -0.000 0.000 0.241 54 V C 2.502 178.611 176.094 0.025 0.000 1.034 54 V CA 1.553 63.865 62.300 0.020 0.000 1.021 54 V CB -0.650 31.181 31.823 0.012 0.000 0.662 54 V HN 0.383 nan 8.190 nan 0.000 0.458 55 R N -0.173 120.337 120.500 0.016 0.000 2.096 55 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 55 R C 2.338 178.661 176.300 0.038 0.000 1.139 55 R CA 1.869 57.975 56.100 0.010 0.000 0.952 55 R CB -0.644 29.647 30.300 -0.016 0.000 0.854 55 R HN 0.392 nan 8.270 nan 0.000 0.436 56 L N 0.650 121.900 121.223 0.046 0.000 1.955 56 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 56 L C 2.853 179.794 176.870 0.119 0.000 1.072 56 L CA 1.596 56.489 54.840 0.088 0.000 0.755 56 L CB -0.304 41.800 42.059 0.075 0.000 0.888 56 L HN 0.172 nan 8.230 nan 0.000 0.432 57 R N -0.481 120.070 120.500 0.085 0.000 2.117 57 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 57 R C 2.090 178.433 176.300 0.071 0.000 1.143 57 R CA 1.601 57.748 56.100 0.078 0.000 0.968 57 R CB -0.145 30.188 30.300 0.054 0.000 0.863 57 R HN 0.445 nan 8.270 nan 0.000 0.444 58 E N 0.017 120.257 120.200 0.066 0.000 2.012 58 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 58 E C 1.709 178.351 176.600 0.070 0.000 1.007 58 E CA 1.415 57.848 56.400 0.055 0.000 0.816 58 E CB -0.825 28.903 29.700 0.047 0.000 0.762 58 E HN 0.356 nan 8.360 nan 0.000 0.451 59 Y N 2.080 122.337 120.300 -0.071 0.000 2.009 59 Y HA -0.308 4.242 4.550 -0.000 0.000 0.260 59 Y C 2.532 178.324 175.900 -0.180 0.000 1.118 59 Y CA 1.594 59.605 58.100 -0.148 0.000 1.087 59 Y CB -0.916 37.454 38.460 -0.149 0.000 0.970 59 Y HN -0.184 nan 8.280 nan 0.000 0.481 60 V N 0.916 120.810 119.914 -0.033 0.000 2.251 60 V HA -0.476 3.644 4.120 -0.000 0.000 0.259 60 V C 2.281 178.373 176.094 -0.004 0.000 1.078 60 V CA 2.647 64.954 62.300 0.011 0.000 1.072 60 V CB -0.954 31.002 31.823 0.222 0.000 0.681 60 V HN 0.566 nan 8.190 nan 0.000 0.454 61 E N -0.541 119.669 120.200 0.016 0.000 2.150 61 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 61 E C 1.901 178.477 176.600 -0.040 0.000 0.985 61 E CA 1.483 57.894 56.400 0.019 0.000 0.814 61 E CB -0.248 29.470 29.700 0.029 0.000 0.752 61 E HN 0.765 nan 8.360 nan 0.000 0.466 62 N N -0.561 118.071 118.700 -0.115 0.000 2.415 62 N HA -0.048 4.692 4.740 -0.000 0.000 0.174 62 N C 1.680 177.025 175.510 -0.274 0.000 1.048 62 N CA 0.515 53.481 53.050 -0.140 0.000 0.895 62 N CB 0.342 38.773 38.487 -0.093 0.000 1.036 62 N HN -0.058 nan 8.380 nan 0.000 0.449 63 T N -0.228 113.988 114.554 -0.563 0.000 3.067 63 T HA 0.027 4.377 4.350 -0.000 0.000 0.261 63 T C -0.249 173.907 174.700 -0.907 0.000 1.110 63 T CA 0.592 62.125 62.100 -0.945 0.000 1.113 63 T CB 0.144 67.839 68.868 -1.955 0.000 0.917 63 T HN 0.180 nan 8.240 nan 0.000 0.499 64 W N 0.506 121.689 121.300 -0.196 0.000 3.165 64 W HA 0.554 5.214 4.660 -0.000 0.000 0.351 64 W C -0.596 175.879 176.519 -0.074 0.000 1.164 64 W CA -1.244 56.026 57.345 -0.126 0.000 1.074 64 W CB 1.220 30.605 29.460 -0.124 0.000 1.499 64 W HN -0.204 nan 8.180 nan 0.000 0.600 65 K N 1.815 122.364 120.400 0.248 0.000 2.389 65 K HA 0.591 4.911 4.320 -0.000 0.000 0.261 65 K C -0.738 175.926 176.600 0.107 0.000 1.014 65 K CA -0.040 56.323 56.287 0.127 0.000 0.920 65 K CB 0.356 32.908 32.500 0.088 0.000 1.149 65 K HN 0.325 nan 8.250 nan 0.000 0.444 66 L N 1.774 123.063 121.223 0.111 0.000 2.211 66 L HA 0.456 4.796 4.340 -0.000 0.000 0.259 66 L C 0.745 177.703 176.870 0.147 0.000 1.031 66 L CA -1.177 53.725 54.840 0.104 0.000 0.877 66 L CB 0.712 42.838 42.059 0.112 0.000 1.457 66 L HN 0.635 nan 8.230 nan 0.000 0.466 67 E N 0.587 120.910 120.200 0.205 0.000 3.606 67 E HA -0.333 4.017 4.350 -0.000 0.000 0.354 67 E C 1.279 177.977 176.600 0.162 0.000 1.569 67 E CA 1.562 58.097 56.400 0.225 0.000 1.986 67 E CB -1.181 28.593 29.700 0.123 0.000 1.813 67 E HN 1.002 nan 8.360 nan 0.000 0.435 68 G N 0.704 109.537 108.800 0.055 0.000 2.624 68 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.221 68 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.221 68 G C 1.436 176.355 174.900 0.032 0.000 1.169 68 G CA 1.884 46.990 45.100 0.009 0.000 0.771 68 G HN 0.624 nan 8.290 nan 0.000 0.598 69 E N -0.181 120.051 120.200 0.053 0.000 2.110 69 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 69 E C 2.419 179.061 176.600 0.070 0.000 0.988 69 E CA 0.638 57.069 56.400 0.050 0.000 0.804 69 E CB -0.232 29.497 29.700 0.049 0.000 0.745 69 E HN 0.471 nan 8.360 nan 0.000 0.458 70 L N 0.612 121.906 121.223 0.117 0.000 1.976 70 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 70 L C 2.680 179.654 176.870 0.174 0.000 1.071 70 L CA 1.696 56.627 54.840 0.152 0.000 0.746 70 L CB -0.313 41.878 42.059 0.221 0.000 0.890 70 L HN 0.188 nan 8.230 nan 0.000 0.432 71 R N -0.267 120.352 120.500 0.198 0.000 2.113 71 R HA -0.243 4.097 4.340 -0.000 0.000 0.244 71 R C 2.267 178.582 176.300 0.025 0.000 1.142 71 R CA 1.633 57.770 56.100 0.062 0.000 0.953 71 R CB -0.736 29.465 30.300 -0.164 0.000 0.860 71 R HN 0.521 nan 8.270 nan 0.000 0.438 72 A N 1.191 124.020 122.820 0.015 0.000 1.892 72 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 72 A C 2.094 179.684 177.584 0.010 0.000 1.188 72 A CA 1.793 53.832 52.037 0.003 0.000 0.631 72 A CB -0.592 18.412 19.000 0.005 0.000 0.822 72 A HN 0.505 nan 8.150 nan 0.000 0.447 73 E N -0.311 119.905 120.200 0.027 0.000 2.000 73 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 73 E C 1.911 178.519 176.600 0.013 0.000 1.011 73 E CA 1.933 58.345 56.400 0.021 0.000 0.836 73 E CB -0.353 29.366 29.700 0.031 0.000 0.778 73 E HN 0.222 nan 8.360 nan 0.000 0.462 74 V N 1.555 121.486 119.914 0.028 0.000 2.242 74 V HA -0.411 3.709 4.120 -0.000 0.000 0.257 74 V C 2.529 178.611 176.094 -0.019 0.000 1.073 74 V CA 2.492 64.802 62.300 0.016 0.000 1.058 74 V CB -1.165 30.690 31.823 0.053 0.000 0.664 74 V HN 0.588 nan 8.190 nan 0.000 0.451 75 A N -0.405 122.403 122.820 -0.020 0.000 1.908 75 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 75 A C 2.422 179.974 177.584 -0.053 0.000 1.181 75 A CA 2.567 54.575 52.037 -0.048 0.000 0.627 75 A CB -0.921 18.055 19.000 -0.040 0.000 0.818 75 A HN 0.721 nan 8.150 nan 0.000 0.445 76 A N 0.071 122.872 122.820 -0.032 0.000 1.940 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 76 A C 1.984 179.548 177.584 -0.034 0.000 1.176 76 A CA 1.772 53.792 52.037 -0.028 0.000 0.631 76 A CB -0.623 18.368 19.000 -0.014 0.000 0.814 76 A HN 0.600 nan 8.150 nan 0.000 0.446 77 N N 0.246 118.926 118.700 -0.034 0.000 2.080 77 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 77 N C 1.735 177.205 175.510 -0.068 0.000 1.036 77 N CA 1.687 54.716 53.050 -0.034 0.000 0.846 77 N CB -0.458 38.016 38.487 -0.022 0.000 1.015 77 N HN 0.563 nan 8.380 nan 0.000 0.423 78 I N 1.337 121.833 120.570 -0.124 0.000 2.335 78 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 78 I C 2.496 178.502 176.117 -0.184 0.000 1.129 78 I CA 1.123 62.269 61.300 -0.257 0.000 1.402 78 I CB -0.205 37.557 38.000 -0.397 0.000 1.069 78 I HN 0.152 nan 8.210 nan 0.000 0.424 79 K N 1.224 121.559 120.400 -0.109 0.000 2.044 79 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 79 K C 2.288 178.864 176.600 -0.040 0.000 1.049 79 K CA 0.703 56.949 56.287 -0.068 0.000 0.945 79 K CB -0.014 32.457 32.500 -0.048 0.000 0.724 79 K HN 0.166 nan 8.250 nan 0.000 0.440 80 R N 1.751 122.231 120.500 -0.033 0.000 2.235 80 R HA -0.210 4.130 4.340 -0.000 0.000 0.222 80 R C 2.442 178.740 176.300 -0.004 0.000 1.095 80 R CA 2.531 58.622 56.100 -0.014 0.000 0.863 80 R CB -1.137 29.157 30.300 -0.011 0.000 0.824 80 R HN 0.392 nan 8.270 nan 0.000 0.432 81 L N -0.643 120.582 121.223 0.003 0.000 2.270 81 L HA -0.166 4.174 4.340 -0.000 0.000 0.217 81 L C 2.459 179.348 176.870 0.031 0.000 1.107 81 L CA 1.867 56.722 54.840 0.025 0.000 0.772 81 L CB -0.584 41.501 42.059 0.044 0.000 0.902 81 L HN 0.503 nan 8.230 nan 0.000 0.439 82 M N 0.227 119.835 119.600 0.013 0.000 2.288 82 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 82 M C 1.046 177.353 176.300 0.012 0.000 1.072 82 M CA 1.376 56.687 55.300 0.018 0.000 1.132 82 M CB -0.041 32.556 32.600 -0.005 0.000 1.386 82 M HN 0.253 nan 8.290 nan 0.000 0.432 83 D N 1.654 122.057 120.400 0.005 0.000 2.352 83 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 83 D C 0.419 176.726 176.300 0.011 0.000 1.055 83 D CA 0.538 54.541 54.000 0.005 0.000 0.891 83 D CB -0.112 40.688 40.800 -0.000 0.000 0.897 83 D HN 0.506 nan 8.370 nan 0.000 0.529 84 I N -4.416 116.164 120.570 0.017 0.000 2.689 84 I HA 0.477 4.647 4.170 -0.000 0.000 0.299 84 I C 1.457 177.592 176.117 0.030 0.000 1.059 84 I CA -1.056 60.257 61.300 0.022 0.000 1.055 84 I CB 2.017 40.031 38.000 0.023 0.000 1.243 84 I HN -0.230 nan 8.210 nan 0.000 0.425 85 G N 3.613 112.432 108.800 0.032 0.000 2.626 85 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.224 85 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.224 85 G C 0.905 175.841 174.900 0.060 0.000 1.095 85 G CA 0.797 45.922 45.100 0.041 0.000 0.738 85 G HN 0.936 nan 8.290 nan 0.000 0.600 86 C N 0.195 119.533 119.300 0.063 0.000 1.278 86 C HA -0.223 4.237 4.460 -0.000 0.000 0.476 86 C C 1.873 176.932 174.990 0.116 0.000 1.422 86 C CA 0.090 59.161 59.018 0.087 0.000 1.742 86 C CB -1.198 26.585 27.740 0.071 0.000 3.146 86 C HN 0.525 nan 8.230 nan 0.000 0.554 87 Y N 5.462 125.771 120.300 0.015 0.000 2.030 87 Y HA -0.195 4.355 4.550 -0.000 0.000 0.274 87 Y C 2.403 178.307 175.900 0.006 0.000 1.153 87 Y CA 2.683 60.787 58.100 0.006 0.000 1.115 87 Y CB -0.494 37.965 38.460 -0.002 0.000 0.969 87 Y HN 0.820 nan 8.280 nan 0.000 0.488 88 R N -0.277 120.197 120.500 -0.044 0.000 2.140 88 R HA -0.232 4.108 4.340 -0.000 0.000 0.250 88 R C 2.578 178.844 176.300 -0.058 0.000 1.150 88 R CA 1.451 57.475 56.100 -0.126 0.000 0.966 88 R CB -1.327 29.000 30.300 0.044 0.000 0.869 88 R HN 0.572 nan 8.270 nan 0.000 0.445 89 G N 1.598 110.419 108.800 0.035 0.000 2.491 89 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 89 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 89 G C 1.451 176.357 174.900 0.010 0.000 1.180 89 G CA 1.034 46.173 45.100 0.065 0.000 0.774 89 G HN 0.155 nan 8.290 nan 0.000 0.562 90 L N -0.129 121.056 121.223 -0.063 0.000 1.989 90 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 90 L C 3.194 179.970 176.870 -0.157 0.000 1.071 90 L CA 1.198 55.984 54.840 -0.090 0.000 0.749 90 L CB -0.529 41.477 42.059 -0.089 0.000 0.890 90 L HN 0.068 nan 8.230 nan 0.000 0.431 91 R N -0.468 119.834 120.500 -0.330 0.000 2.117 91 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 91 R C 2.164 178.310 176.300 -0.258 0.000 1.143 91 R CA 1.332 57.213 56.100 -0.366 0.000 0.968 91 R CB -1.204 28.769 30.300 -0.546 0.000 0.863 91 R HN 0.528 nan 8.270 nan 0.000 0.444 92 H N 0.354 119.350 119.070 -0.123 0.000 2.363 92 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 92 H C 2.202 177.494 175.328 -0.059 0.000 1.074 92 H CA 1.085 57.088 56.048 -0.076 0.000 1.354 92 H CB 0.102 29.829 29.762 -0.058 0.000 1.397 92 H HN 0.160 nan 8.280 nan 0.000 0.516 93 R N 0.318 120.852 120.500 0.058 0.000 2.081 93 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 93 R C 2.456 178.755 176.300 -0.001 0.000 1.131 93 R CA 0.867 56.980 56.100 0.022 0.000 0.960 93 R CB 0.111 30.415 30.300 0.006 0.000 0.856 93 R HN 0.150 nan 8.270 nan 0.000 0.436 94 R N -0.727 119.756 120.500 -0.029 0.000 2.092 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 94 R C 1.425 177.707 176.300 -0.031 0.000 1.119 94 R CA 1.235 57.314 56.100 -0.036 0.000 0.970 94 R CB -0.417 29.847 30.300 -0.060 0.000 0.864 94 R HN 0.543 nan 8.270 nan 0.000 0.440 95 G N 0.537 109.314 108.800 -0.037 0.000 2.132 95 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 95 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 95 G C -0.004 174.865 174.900 -0.051 0.000 0.989 95 G CA -0.006 45.079 45.100 -0.025 0.000 0.676 95 G HN 0.171 nan 8.290 nan 0.000 0.522 96 L N 1.273 122.444 121.223 -0.087 0.000 2.352 96 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 96 L C -1.405 175.385 176.870 -0.133 0.000 1.034 96 L CA -2.560 52.227 54.840 -0.088 0.000 0.806 96 L CB 1.206 43.216 42.059 -0.081 0.000 1.244 96 L HN -0.098 nan 8.230 nan 0.000 0.447 97 P HA -0.084 nan 4.420 nan 0.000 0.267 97 P C 0.018 177.218 177.300 -0.167 0.000 1.195 97 P CA 0.122 63.156 63.100 -0.110 0.000 0.773 97 P CB 0.708 32.374 31.700 -0.055 0.000 0.837 98 V N 1.802 121.606 119.914 -0.184 0.000 3.176 98 V HA 0.214 4.334 4.120 -0.000 0.000 0.332 98 V C 1.222 177.279 176.094 -0.063 0.000 1.414 98 V CA 0.351 62.523 62.300 -0.212 0.000 1.133 98 V CB -0.785 30.821 31.823 -0.361 0.000 1.088 98 V HN 0.517 nan 8.190 nan 0.000 0.473 99 R N 0.872 121.360 120.500 -0.019 0.000 2.772 99 R HA 0.412 4.752 4.340 -0.000 0.000 0.358 99 R C 1.113 177.436 176.300 0.038 0.000 1.143 99 R CA 0.172 56.285 56.100 0.021 0.000 1.153 99 R CB 0.979 31.282 30.300 0.006 0.000 1.329 99 R HN 0.378 nan 8.270 nan 0.000 0.615 100 G N 1.789 110.633 108.800 0.073 0.000 2.356 100 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.296 100 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.296 100 G C -0.108 174.812 174.900 0.034 0.000 1.022 100 G CA 0.433 45.573 45.100 0.067 0.000 0.961 100 G HN 0.382 nan 8.290 nan 0.000 0.510 101 Q N -1.019 118.796 119.800 0.024 0.000 2.205 101 Q HA 0.608 4.948 4.340 -0.000 0.000 0.249 101 Q C 0.827 176.835 176.000 0.013 0.000 0.948 101 Q CA -0.805 55.005 55.803 0.012 0.000 0.895 101 Q CB 0.848 29.587 28.738 0.001 0.000 1.249 101 Q HN 0.681 nan 8.270 nan 0.000 0.458 102 R N -0.634 119.871 120.500 0.008 0.000 2.543 102 R HA 0.188 4.528 4.340 -0.000 0.000 0.277 102 R C 0.267 176.570 176.300 0.005 0.000 1.074 102 R CA 0.393 56.498 56.100 0.008 0.000 1.076 102 R CB 0.296 30.599 30.300 0.005 0.000 0.993 102 R HN 0.782 nan 8.270 nan 0.000 0.459 103 T N -1.263 113.295 114.554 0.007 0.000 3.044 103 T HA 0.115 4.465 4.350 -0.000 0.000 0.260 103 T C 1.537 176.238 174.700 0.002 0.000 1.019 103 T CA -0.370 61.732 62.100 0.002 0.000 0.921 103 T CB 0.005 68.875 68.868 0.003 0.000 1.053 103 T HN 0.700 nan 8.240 nan 0.000 0.533 104 R N 1.673 122.175 120.500 0.003 0.000 2.193 104 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 104 R C 1.418 177.718 176.300 0.000 0.000 1.110 104 R CA 1.855 57.956 56.100 0.002 0.000 0.988 104 R CB -0.101 30.201 30.300 0.003 0.000 0.871 104 R HN 0.690 nan 8.270 nan 0.000 0.458 105 T N -2.990 111.564 114.554 -0.000 0.000 1.930 105 T HA 0.109 4.459 4.350 -0.000 0.000 0.170 105 T C -0.450 174.248 174.700 -0.003 0.000 0.695 105 T CA -0.725 61.375 62.100 -0.001 0.000 1.111 105 T CB -0.313 68.555 68.868 -0.001 0.000 2.969 105 T HN 0.039 nan 8.240 nan 0.000 0.407 106 N N 2.607 121.305 118.700 -0.003 0.000 2.292 106 N HA 0.313 5.053 4.740 -0.000 0.000 0.284 106 N C 0.123 175.630 175.510 -0.005 0.000 1.387 106 N CA 0.746 53.794 53.050 -0.004 0.000 0.961 106 N CB 0.223 38.708 38.487 -0.003 0.000 1.356 106 N HN 0.896 nan 8.380 nan 0.000 0.491 107 A N 1.968 124.784 122.820 -0.007 0.000 2.536 107 A HA 0.127 4.447 4.320 -0.000 0.000 0.220 107 A C 1.326 178.904 177.584 -0.010 0.000 0.949 107 A CA -0.477 51.554 52.037 -0.010 0.000 1.224 107 A CB 0.374 19.367 19.000 -0.011 0.000 1.202 107 A HN 0.255 nan 8.150 nan 0.000 0.448 108 R N -0.227 120.269 120.500 -0.008 0.000 2.066 108 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 108 R C 2.008 178.304 176.300 -0.007 0.000 1.131 108 R CA 1.933 58.029 56.100 -0.007 0.000 0.955 108 R CB -1.473 28.824 30.300 -0.005 0.000 0.851 108 R HN 0.442 nan 8.270 nan 0.000 0.432 109 T N 0.379 114.929 114.554 -0.007 0.000 2.869 109 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 109 T C 1.851 176.548 174.700 -0.006 0.000 1.082 109 T CA 1.625 63.721 62.100 -0.006 0.000 1.123 109 T CB 0.016 68.881 68.868 -0.005 0.000 0.856 109 T HN 0.086 nan 8.240 nan 0.000 0.499 110 R N 0.054 120.548 120.500 -0.010 0.000 2.121 110 R HA 0.317 4.657 4.340 -0.000 0.000 0.206 110 R C 2.407 178.700 176.300 -0.012 0.000 1.094 110 R CA 0.844 56.936 56.100 -0.013 0.000 1.055 110 R CB 0.030 30.314 30.300 -0.026 0.000 0.964 110 R HN 0.188 nan 8.270 nan 0.000 0.473 111 K N -0.037 120.355 120.400 -0.013 0.000 2.283 111 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 111 K C 0.655 177.250 176.600 -0.008 0.000 1.048 111 K CA 0.809 57.089 56.287 -0.011 0.000 0.948 111 K CB 0.001 32.495 32.500 -0.011 0.000 0.742 111 K HN 0.407 nan 8.250 nan 0.000 0.458 112 G N 1.131 109.927 108.800 -0.006 0.000 2.568 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.222 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.222 112 G C -2.664 172.233 174.900 -0.004 0.000 1.321 112 G CA -1.009 44.088 45.100 -0.004 0.000 0.893 112 G HN 0.003 nan 8.290 nan 0.000 0.569 113 P HA 0.273 nan 4.420 nan 0.000 0.266 113 P C 0.115 177.413 177.300 -0.003 0.000 1.195 113 P CA 0.004 63.102 63.100 -0.003 0.000 0.768 113 P CB 0.386 32.085 31.700 -0.003 0.000 0.838 114 R N 3.614 124.113 120.500 -0.003 0.000 2.296 114 R HA 0.061 4.401 4.340 -0.000 0.000 0.323 114 R C 0.220 176.519 176.300 -0.003 0.000 1.067 114 R CA -0.171 55.927 56.100 -0.003 0.000 0.946 114 R CB 0.104 30.402 30.300 -0.003 0.000 0.991 114 R HN 0.423 nan 8.270 nan 0.000 0.448 115 K N 3.331 123.730 120.400 -0.003 0.000 2.291 115 K HA 0.174 4.494 4.320 -0.000 0.000 0.242 115 K C -0.532 176.067 176.600 -0.002 0.000 1.098 115 K CA -0.597 55.688 56.287 -0.002 0.000 1.036 115 K CB 1.023 33.521 32.500 -0.003 0.000 1.655 115 K HN 0.283 nan 8.250 nan 0.000 0.432 116 T N 1.478 116.031 114.554 -0.002 0.000 2.908 116 T HA 0.048 4.398 4.350 -0.000 0.000 0.325 116 T C 0.257 174.957 174.700 -0.001 0.000 1.092 116 T CA -0.092 62.007 62.100 -0.001 0.000 1.125 116 T CB 0.742 69.609 68.868 -0.001 0.000 1.016 116 T HN 0.326 nan 8.240 nan 0.000 0.550 117 V N 0.765 120.679 119.914 -0.001 0.000 3.102 117 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 117 V C 0.536 176.629 176.094 -0.001 0.000 1.135 117 V CA -1.169 61.131 62.300 -0.001 0.000 1.022 117 V CB 1.936 33.758 31.823 -0.001 0.000 1.056 117 V HN 1.135 nan 8.190 nan 0.000 0.436 118 A N 0.735 123.554 122.820 -0.001 0.000 2.275 118 A HA 0.838 5.158 4.320 -0.000 0.000 0.276 118 A C 0.596 178.180 177.584 -0.000 0.000 1.232 118 A CA 0.726 52.762 52.037 -0.000 0.000 0.814 118 A CB -0.184 18.816 19.000 -0.000 0.000 1.145 118 A HN 1.808 nan 8.150 nan 0.000 0.508 119 G N -1.584 107.216 108.800 -0.000 0.000 2.490 119 G HA2 0.466 4.426 3.960 -0.000 0.000 0.308 119 G HA3 0.466 4.426 3.960 -0.000 0.000 0.308 119 G C -1.204 173.696 174.900 -0.000 0.000 1.286 119 G CA -0.214 44.886 45.100 -0.000 0.000 0.825 119 G HN 0.740 nan 8.290 nan 0.000 0.479 120 K N 0.979 121.379 120.400 -0.000 0.000 2.354 120 K HA 0.373 4.693 4.320 -0.000 0.000 0.257 120 K C 0.805 177.405 176.600 -0.000 0.000 1.062 120 K CA -0.503 55.784 56.287 -0.000 0.000 0.971 120 K CB 0.516 33.016 32.500 -0.000 0.000 1.305 120 K HN 0.470 nan 8.250 nan 0.000 0.449 121 K N 1.497 121.897 120.400 -0.000 0.000 1.975 121 K HA -0.118 4.202 4.320 -0.000 0.000 0.217 121 K C 0.412 177.012 176.600 -0.000 0.000 1.037 121 K CA 1.033 57.320 56.287 -0.000 0.000 0.971 121 K CB -0.222 32.278 32.500 -0.000 0.000 0.749 121 K HN 0.180 nan 8.250 nan 0.000 0.444 122 K N 1.686 122.086 120.400 -0.000 0.000 1.893 122 K HA -0.043 4.277 4.320 -0.000 0.000 0.231 122 K C -1.461 175.139 176.600 -0.000 0.000 1.196 122 K CA 0.676 56.963 56.287 -0.000 0.000 1.339 122 K CB -0.939 31.561 32.500 -0.000 0.000 0.907 122 K HN 0.416 nan 8.250 nan 0.000 0.351 123 A N 4.873 127.693 122.820 -0.000 0.000 1.481 123 A HA 0.216 4.536 4.320 -0.000 0.000 0.235 123 A C -2.799 174.785 177.584 -0.000 0.000 0.954 123 A CA -1.223 50.814 52.037 -0.000 0.000 0.760 123 A CB 0.103 19.103 19.000 -0.000 0.000 0.729 123 A HN 0.414 nan 8.150 nan 0.000 0.325 124 P HA 0.060 nan 4.420 nan 0.000 0.237 124 P C 0.981 178.281 177.300 -0.000 0.000 1.149 124 P CA 0.252 63.352 63.100 -0.000 0.000 1.254 124 P CB 0.095 31.794 31.700 -0.000 0.000 1.382 125 R N 1.890 122.389 120.500 -0.000 0.000 2.357 125 R HA -0.052 4.288 4.340 -0.000 0.000 0.202 125 R C 0.528 176.828 176.300 -0.000 0.000 1.047 125 R CA 0.799 56.899 56.100 -0.000 0.000 1.034 125 R CB -0.850 29.450 30.300 -0.000 0.000 0.875 125 R HN 0.282 nan 8.270 nan 0.000 0.473 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543