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 3kix_1_m DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.019 19.000 0.031 0.000 0.831 3 R N 1.221 121.740 120.500 0.031 0.000 2.637 3 R HA 0.186 4.526 4.340 -0.000 0.000 0.331 3 R C 0.491 176.812 176.300 0.035 0.000 1.166 3 R CA 0.408 56.528 56.100 0.033 0.000 0.993 3 R CB -0.424 29.892 30.300 0.027 0.000 1.012 3 R HN 0.628 nan 8.270 nan 0.000 0.461 4 I N 1.061 121.657 120.570 0.043 0.000 3.852 4 I HA 0.002 4.172 4.170 -0.000 0.000 0.170 4 I C 2.113 178.257 176.117 0.046 0.000 1.534 4 I CA 0.095 61.422 61.300 0.045 0.000 0.791 4 I CB -0.436 37.596 38.000 0.055 0.000 1.878 4 I HN 0.443 nan 8.210 nan 0.000 0.942 5 A N 0.484 123.336 122.820 0.055 0.000 1.852 5 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 5 A C 1.461 179.078 177.584 0.054 0.000 1.215 5 A CA 1.997 54.067 52.037 0.055 0.000 0.641 5 A CB -1.625 17.419 19.000 0.074 0.000 0.838 5 A HN 0.769 nan 8.150 nan 0.000 0.450 6 G N -2.334 106.504 108.800 0.064 0.000 2.477 6 G HA2 0.429 4.389 3.960 -0.000 0.000 0.304 6 G HA3 0.429 4.389 3.960 -0.000 0.000 0.304 6 G C 0.144 175.072 174.900 0.048 0.000 1.175 6 G CA 0.088 45.221 45.100 0.055 0.000 0.907 6 G HN 0.516 nan 8.290 nan 0.000 0.509 7 V N 0.452 120.387 119.914 0.036 0.000 3.264 7 V HA 0.024 4.144 4.120 -0.000 0.000 0.343 7 V C 0.426 176.544 176.094 0.039 0.000 1.235 7 V CA 0.638 62.957 62.300 0.032 0.000 1.439 7 V CB -1.665 30.171 31.823 0.021 0.000 1.119 7 V HN 0.584 nan 8.190 nan 0.000 0.423 8 E N 1.043 121.276 120.200 0.055 0.000 1.963 8 E HA 0.387 4.737 4.350 -0.000 0.000 0.274 8 E C -0.353 176.293 176.600 0.076 0.000 1.061 8 E CA -0.229 56.215 56.400 0.073 0.000 0.847 8 E CB 0.690 30.449 29.700 0.099 0.000 1.083 8 E HN 0.431 nan 8.360 nan 0.000 0.402 9 I N 5.182 125.793 120.570 0.068 0.000 2.373 9 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 9 I C -1.972 174.191 176.117 0.078 0.000 1.124 9 I CA -1.897 59.441 61.300 0.062 0.000 1.273 9 I CB -0.400 37.626 38.000 0.044 0.000 1.578 9 I HN 0.250 nan 8.210 nan 0.000 0.572 10 P HA 0.398 nan 4.420 nan 0.000 0.275 10 P C -0.307 177.035 177.300 0.070 0.000 1.228 10 P CA -0.329 62.851 63.100 0.132 0.000 0.786 10 P CB 1.546 33.364 31.700 0.195 0.000 0.927 11 R N 0.565 121.106 120.500 0.068 0.000 3.003 11 R HA 0.338 4.678 4.340 -0.000 0.000 0.251 11 R C 0.411 176.734 176.300 0.037 0.000 1.265 11 R CA -0.940 55.184 56.100 0.041 0.000 1.026 11 R CB 0.306 30.628 30.300 0.036 0.000 1.307 11 R HN 0.331 nan 8.270 nan 0.000 0.475 12 N N 0.454 119.169 118.700 0.026 0.000 2.627 12 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 12 N C -0.980 174.542 175.510 0.019 0.000 1.173 12 N CA 1.515 54.579 53.050 0.023 0.000 0.741 12 N CB -0.784 37.719 38.487 0.028 0.000 1.128 12 N HN 0.402 nan 8.380 nan 0.000 0.562 13 K N 0.208 120.614 120.400 0.010 0.000 2.502 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 13 K C -0.116 176.467 176.600 -0.028 0.000 0.938 13 K CA -0.776 55.507 56.287 -0.006 0.000 0.819 13 K CB 2.397 34.892 32.500 -0.008 0.000 1.333 13 K HN -0.005 nan 8.250 nan 0.000 0.434 14 R N 0.691 121.173 120.500 -0.030 0.000 2.644 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.265 14 R C 1.380 177.649 176.300 -0.052 0.000 0.985 14 R CA 0.182 56.263 56.100 -0.032 0.000 1.097 14 R CB -0.119 30.165 30.300 -0.027 0.000 0.931 14 R HN 0.518 nan 8.270 nan 0.000 0.419 15 V N -0.780 119.113 119.914 -0.034 0.000 2.719 15 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 15 V C 1.630 177.700 176.094 -0.040 0.000 1.065 15 V CA 1.716 63.995 62.300 -0.035 0.000 1.086 15 V CB -0.650 31.168 31.823 -0.008 0.000 0.700 15 V HN 0.801 nan 8.190 nan 0.000 0.467 16 D N 1.343 121.725 120.400 -0.030 0.000 2.265 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 16 D C 1.732 178.001 176.300 -0.052 0.000 0.977 16 D CA 1.760 55.747 54.000 -0.022 0.000 0.871 16 D CB -0.449 40.344 40.800 -0.011 0.000 0.925 16 D HN 0.479 nan 8.370 nan 0.000 0.485 17 V N -0.097 119.757 119.914 -0.100 0.000 3.455 17 V HA 0.275 4.395 4.120 -0.000 0.000 0.250 17 V C 2.487 178.365 176.094 -0.359 0.000 1.230 17 V CA 0.539 62.734 62.300 -0.175 0.000 1.105 17 V CB 0.098 31.828 31.823 -0.155 0.000 0.850 17 V HN 0.302 nan 8.190 nan 0.000 0.461 18 A N 0.567 123.199 122.820 -0.314 0.000 1.933 18 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 18 A C 2.047 179.477 177.584 -0.257 0.000 1.175 18 A CA 1.420 53.227 52.037 -0.383 0.000 0.628 18 A CB -0.459 18.441 19.000 -0.166 0.000 0.814 18 A HN 0.361 nan 8.150 nan 0.000 0.444 19 L N 0.241 121.390 121.223 -0.124 0.000 2.353 19 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 19 L C 2.450 179.312 176.870 -0.014 0.000 1.133 19 L CA 2.071 56.895 54.840 -0.027 0.000 0.798 19 L CB -1.974 40.096 42.059 0.018 0.000 0.922 19 L HN 0.400 nan 8.230 nan 0.000 0.445 20 T N -1.366 113.138 114.554 -0.084 0.000 2.737 20 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 20 T C 1.609 176.406 174.700 0.161 0.000 1.038 20 T CA 0.918 63.019 62.100 0.001 0.000 1.144 20 T CB -0.408 68.442 68.868 -0.029 0.000 0.866 20 T HN 0.341 nan 8.240 nan 0.000 0.434 21 Y N 0.599 120.921 120.300 0.037 0.000 2.822 21 Y HA 0.049 4.599 4.550 -0.000 0.000 0.318 21 Y C 0.158 176.093 175.900 0.059 0.000 1.184 21 Y CA -0.809 57.317 58.100 0.043 0.000 1.371 21 Y CB -0.660 37.820 38.460 0.033 0.000 1.002 21 Y HN 0.179 nan 8.280 nan 0.000 0.529 22 I N -1.517 119.177 120.570 0.208 0.000 2.525 22 I HA 0.108 4.278 4.170 -0.000 0.000 0.301 22 I C -0.240 175.993 176.117 0.195 0.000 0.992 22 I CA -1.278 60.126 61.300 0.172 0.000 1.162 22 I CB 0.750 38.827 38.000 0.128 0.000 1.332 22 I HN -0.072 nan 8.210 nan 0.000 0.458 23 Y N 3.984 124.305 120.300 0.035 0.000 2.402 23 Y HA 0.408 4.958 4.550 -0.000 0.000 0.333 23 Y C 1.187 177.077 175.900 -0.017 0.000 1.076 23 Y CA 0.451 58.555 58.100 0.008 0.000 1.299 23 Y CB 0.597 39.062 38.460 0.007 0.000 1.197 23 Y HN 0.812 nan 8.280 nan 0.000 0.517 24 G N 5.954 114.542 108.800 -0.353 0.000 2.203 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 24 G C -0.704 173.997 174.900 -0.332 0.000 1.058 24 G CA -0.022 44.843 45.100 -0.392 0.000 0.781 24 G HN 0.642 nan 8.290 nan 0.000 0.496 25 I N 0.316 120.759 120.570 -0.211 0.000 2.560 25 I HA 0.517 4.687 4.170 -0.000 0.000 0.283 25 I C 0.759 176.812 176.117 -0.107 0.000 1.115 25 I CA -0.344 60.861 61.300 -0.158 0.000 1.066 25 I CB 1.569 39.559 38.000 -0.016 0.000 1.221 25 I HN 0.231 nan 8.210 nan 0.000 0.450 26 G N 3.230 111.945 108.800 -0.142 0.000 2.671 26 G HA2 0.285 4.245 3.960 -0.000 0.000 0.275 26 G HA3 0.285 4.245 3.960 -0.000 0.000 0.275 26 G C 0.479 175.350 174.900 -0.048 0.000 1.368 26 G CA -0.324 44.725 45.100 -0.085 0.000 1.044 26 G HN 0.531 nan 8.290 nan 0.000 0.543 27 K N -0.811 119.570 120.400 -0.032 0.000 2.360 27 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 27 K C 2.087 178.682 176.600 -0.007 0.000 1.046 27 K CA 1.688 57.966 56.287 -0.015 0.000 0.945 27 K CB -0.283 32.212 32.500 -0.009 0.000 0.750 27 K HN 0.399 nan 8.250 nan 0.000 0.464 28 A N 0.554 123.360 122.820 -0.024 0.000 1.878 28 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 28 A C 1.769 179.373 177.584 0.033 0.000 1.310 28 A CA 0.688 52.721 52.037 -0.006 0.000 0.612 28 A CB -0.407 18.570 19.000 -0.038 0.000 0.989 28 A HN 0.253 nan 8.150 nan 0.000 0.472 29 R N 0.217 120.703 120.500 -0.024 0.000 2.316 29 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 29 R C 1.975 178.404 176.300 0.215 0.000 1.137 29 R CA 0.782 56.949 56.100 0.112 0.000 1.012 29 R CB -0.492 29.631 30.300 -0.295 0.000 0.859 29 R HN 0.543 nan 8.270 nan 0.000 0.474 30 A N 1.883 124.762 122.820 0.098 0.000 1.838 30 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 30 A C 1.228 178.870 177.584 0.097 0.000 1.273 30 A CA 0.619 52.709 52.037 0.087 0.000 0.602 30 A CB -0.145 18.872 19.000 0.027 0.000 0.934 30 A HN 0.127 nan 8.150 nan 0.000 0.461 31 K N 0.353 120.792 120.400 0.065 0.000 3.319 31 K HA 0.009 4.329 4.320 -0.000 0.000 0.296 31 K C 0.647 177.299 176.600 0.086 0.000 0.916 31 K CA 0.434 56.757 56.287 0.059 0.000 1.103 31 K CB 0.077 32.599 32.500 0.036 0.000 1.142 31 K HN 0.558 nan 8.250 nan 0.000 0.416 32 E N -0.235 120.047 120.200 0.138 0.000 2.879 32 E HA 0.080 4.430 4.350 -0.000 0.000 0.206 32 E C 1.174 177.917 176.600 0.239 0.000 0.969 32 E CA 0.298 56.809 56.400 0.185 0.000 1.496 32 E CB 0.040 29.894 29.700 0.256 0.000 1.454 32 E HN 0.196 nan 8.360 nan 0.000 0.750 33 A N 1.706 124.713 122.820 0.312 0.000 2.239 33 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 33 A C 2.093 179.798 177.584 0.202 0.000 1.171 33 A CA 0.327 52.615 52.037 0.418 0.000 0.768 33 A CB -0.340 18.886 19.000 0.376 0.000 0.790 33 A HN 0.227 nan 8.150 nan 0.000 0.478 34 L N -0.382 120.913 121.223 0.121 0.000 2.034 34 L HA -0.157 4.183 4.340 -0.000 0.000 0.203 34 L C 2.783 179.661 176.870 0.013 0.000 1.074 34 L CA 1.679 56.553 54.840 0.058 0.000 0.748 34 L CB -0.598 41.488 42.059 0.046 0.000 0.905 34 L HN 0.672 nan 8.230 nan 0.000 0.439 35 E N -0.236 119.970 120.200 0.011 0.000 2.153 35 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 35 E C 1.558 178.111 176.600 -0.078 0.000 0.988 35 E CA 0.778 57.165 56.400 -0.022 0.000 0.811 35 E CB -0.173 29.523 29.700 -0.006 0.000 0.746 35 E HN 0.216 nan 8.360 nan 0.000 0.466 36 K N 0.837 121.162 120.400 -0.125 0.000 2.555 36 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 36 K C 1.231 177.597 176.600 -0.390 0.000 1.032 36 K CA 1.314 57.400 56.287 -0.335 0.000 1.004 36 K CB 0.308 32.433 32.500 -0.625 0.000 0.804 36 K HN 0.457 nan 8.250 nan 0.000 0.496 37 T N -4.344 110.091 114.554 -0.200 0.000 3.475 37 T HA 0.224 4.574 4.350 -0.000 0.000 0.310 37 T C 0.672 175.330 174.700 -0.071 0.000 0.963 37 T CA 0.025 62.043 62.100 -0.136 0.000 0.985 37 T CB 0.248 69.076 68.868 -0.067 0.000 1.198 37 T HN 0.157 nan 8.240 nan 0.000 0.508 38 G N 2.060 110.819 108.800 -0.067 0.000 2.290 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.270 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.270 38 G C -0.215 174.672 174.900 -0.022 0.000 0.891 38 G CA 0.260 45.336 45.100 -0.040 0.000 1.321 38 G HN 0.793 nan 8.290 nan 0.000 0.425 39 I N 0.753 121.316 120.570 -0.012 0.000 2.500 39 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 39 I C 0.189 176.307 176.117 0.002 0.000 1.063 39 I CA -1.174 60.125 61.300 -0.002 0.000 1.062 39 I CB 1.671 39.675 38.000 0.007 0.000 1.223 39 I HN 0.307 nan 8.210 nan 0.000 0.435 40 N N 8.148 126.847 118.700 -0.000 0.000 2.356 40 N HA 0.032 4.772 4.740 -0.000 0.000 0.252 40 N C -1.928 173.583 175.510 0.002 0.000 1.241 40 N CA -0.540 52.511 53.050 0.000 0.000 0.861 40 N CB 0.990 39.476 38.487 -0.001 0.000 1.075 40 N HN 0.250 nan 8.380 nan 0.000 0.461 41 P HA -0.043 nan 4.420 nan 0.000 0.213 41 P C 0.784 178.082 177.300 -0.003 0.000 1.170 41 P CA 1.784 64.885 63.100 0.001 0.000 0.889 41 P CB -0.115 31.587 31.700 0.003 0.000 0.782 42 A N -0.306 122.512 122.820 -0.002 0.000 1.903 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 42 A C 1.159 178.741 177.584 -0.003 0.000 1.191 42 A CA 2.195 54.230 52.037 -0.003 0.000 0.638 42 A CB -2.354 16.645 19.000 -0.001 0.000 0.823 42 A HN 0.389 nan 8.150 nan 0.000 0.451 43 T N 0.124 114.677 114.554 -0.002 0.000 2.923 43 T HA 0.228 4.578 4.350 -0.000 0.000 0.304 43 T C 0.230 174.929 174.700 -0.002 0.000 1.044 43 T CA -0.481 61.618 62.100 -0.001 0.000 1.141 43 T CB 0.190 69.058 68.868 0.000 0.000 1.023 43 T HN 0.345 nan 8.240 nan 0.000 0.533 44 R N 2.632 123.131 120.500 -0.000 0.000 2.594 44 R HA 0.190 4.530 4.340 -0.000 0.000 0.272 44 R C 1.592 177.892 176.300 0.001 0.000 1.074 44 R CA -0.626 55.473 56.100 -0.001 0.000 1.105 44 R CB 0.254 30.556 30.300 0.003 0.000 1.008 44 R HN 0.591 nan 8.270 nan 0.000 0.472 45 V N 2.810 122.723 119.914 -0.001 0.000 2.469 45 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 45 V C 2.549 178.648 176.094 0.009 0.000 1.064 45 V CA 1.842 64.145 62.300 0.004 0.000 1.066 45 V CB -0.571 31.255 31.823 0.004 0.000 0.667 45 V HN 0.749 nan 8.190 nan 0.000 0.461 46 K N 1.057 121.463 120.400 0.010 0.000 2.013 46 K HA -0.237 4.083 4.320 -0.000 0.000 0.225 46 K C 0.355 176.961 176.600 0.010 0.000 1.056 46 K CA 2.301 58.595 56.287 0.011 0.000 0.971 46 K CB -0.272 32.234 32.500 0.011 0.000 0.731 46 K HN 0.771 nan 8.250 nan 0.000 0.450 47 D N 0.717 121.121 120.400 0.008 0.000 2.414 47 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 47 D C -0.438 175.865 176.300 0.006 0.000 1.070 47 D CA -0.587 53.417 54.000 0.007 0.000 0.839 47 D CB 1.108 41.911 40.800 0.005 0.000 1.079 47 D HN 0.316 nan 8.370 nan 0.000 0.521 48 L N -1.491 119.736 121.223 0.006 0.000 2.518 48 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 48 L C -0.851 176.022 176.870 0.006 0.000 0.980 48 L CA -1.011 53.832 54.840 0.006 0.000 0.837 48 L CB 2.059 44.123 42.059 0.008 0.000 1.410 48 L HN 0.112 nan 8.230 nan 0.000 0.410 49 T N 0.825 115.381 114.554 0.004 0.000 2.926 49 T HA 0.077 4.427 4.350 -0.000 0.000 0.307 49 T C 1.024 175.726 174.700 0.005 0.000 1.059 49 T CA -0.289 61.813 62.100 0.003 0.000 1.122 49 T CB 0.914 69.782 68.868 0.001 0.000 0.972 49 T HN 0.676 nan 8.240 nan 0.000 0.545 50 E N 1.471 121.673 120.200 0.004 0.000 2.160 50 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 50 E C 2.307 178.910 176.600 0.005 0.000 0.991 50 E CA 1.260 57.663 56.400 0.006 0.000 0.810 50 E CB -0.540 29.163 29.700 0.005 0.000 0.742 50 E HN 0.742 nan 8.360 nan 0.000 0.466 51 A N 1.549 124.371 122.820 0.003 0.000 1.835 51 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 51 A C 2.007 179.593 177.584 0.003 0.000 1.199 51 A CA 1.572 53.610 52.037 0.001 0.000 0.615 51 A CB -0.648 18.351 19.000 -0.003 0.000 0.838 51 A HN 0.226 nan 8.150 nan 0.000 0.444 52 E N -0.300 119.902 120.200 0.003 0.000 2.333 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 52 E C 1.747 178.356 176.600 0.014 0.000 1.010 52 E CA 0.959 57.363 56.400 0.006 0.000 0.841 52 E CB -0.313 29.390 29.700 0.005 0.000 0.757 52 E HN 0.468 nan 8.360 nan 0.000 0.508 53 V N 0.236 120.158 119.914 0.013 0.000 2.278 53 V HA -0.195 3.925 4.120 -0.000 0.000 0.231 53 V C 2.214 178.320 176.094 0.020 0.000 1.048 53 V CA 1.149 63.460 62.300 0.018 0.000 1.015 53 V CB -0.572 31.260 31.823 0.015 0.000 0.652 53 V HN 0.080 nan 8.190 nan 0.000 0.466 54 V N 0.706 120.629 119.914 0.016 0.000 2.439 54 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 54 V C 2.536 178.642 176.094 0.019 0.000 1.074 54 V CA 2.542 64.852 62.300 0.016 0.000 1.076 54 V CB -1.039 30.790 31.823 0.011 0.000 0.664 54 V HN 0.509 nan 8.190 nan 0.000 0.461 55 R N -0.317 120.194 120.500 0.017 0.000 2.062 55 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 55 R C 2.429 178.753 176.300 0.040 0.000 1.136 55 R CA 1.449 57.560 56.100 0.019 0.000 0.948 55 R CB -0.379 29.924 30.300 0.005 0.000 0.845 55 R HN 0.424 nan 8.270 nan 0.000 0.430 56 L N 1.746 122.995 121.223 0.043 0.000 2.013 56 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 56 L C 2.383 179.296 176.870 0.071 0.000 1.073 56 L CA 2.002 56.882 54.840 0.067 0.000 0.753 56 L CB -1.035 41.055 42.059 0.052 0.000 0.890 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 R N -0.441 120.087 120.500 0.048 0.000 2.097 57 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 57 R C 2.057 178.376 176.300 0.030 0.000 1.135 57 R CA 1.794 57.916 56.100 0.037 0.000 0.934 57 R CB -0.111 30.206 30.300 0.029 0.000 0.846 57 R HN 0.419 nan 8.270 nan 0.000 0.431 58 E N 0.150 120.371 120.200 0.035 0.000 2.081 58 E HA -0.311 4.039 4.350 -0.000 0.000 0.235 58 E C 1.707 178.333 176.600 0.044 0.000 1.043 58 E CA 1.876 58.297 56.400 0.034 0.000 0.924 58 E CB -1.268 28.455 29.700 0.039 0.000 0.821 58 E HN 0.388 nan 8.360 nan 0.000 0.517 59 Y N 1.753 121.999 120.300 -0.090 0.000 1.967 59 Y HA -0.323 4.227 4.550 -0.000 0.000 0.260 59 Y C 2.517 178.283 175.900 -0.222 0.000 1.181 59 Y CA 1.932 59.941 58.100 -0.153 0.000 1.097 59 Y CB -0.962 37.414 38.460 -0.141 0.000 0.934 59 Y HN -0.082 nan 8.280 nan 0.000 0.492 60 V N 0.517 120.264 119.914 -0.279 0.000 2.220 60 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 60 V C 2.365 178.329 176.094 -0.215 0.000 1.049 60 V CA 2.412 64.503 62.300 -0.348 0.000 1.003 60 V CB -1.064 30.738 31.823 -0.035 0.000 0.634 60 V HN 0.509 nan 8.190 nan 0.000 0.444 61 E N 0.205 120.364 120.200 -0.069 0.000 2.130 61 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 61 E C 1.947 178.513 176.600 -0.057 0.000 0.998 61 E CA 1.948 58.335 56.400 -0.023 0.000 0.806 61 E CB -0.078 29.626 29.700 0.005 0.000 0.738 61 E HN 0.686 nan 8.360 nan 0.000 0.459 62 N N -0.210 118.431 118.700 -0.098 0.000 2.092 62 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 62 N C 1.035 176.450 175.510 -0.159 0.000 1.040 62 N CA 1.525 54.520 53.050 -0.093 0.000 0.845 62 N CB -0.639 37.813 38.487 -0.058 0.000 1.017 62 N HN 0.060 nan 8.380 nan 0.000 0.426 63 T N 1.122 115.472 114.554 -0.339 0.000 5.190 63 T HA -0.075 4.275 4.350 -0.000 0.000 0.444 63 T C 0.539 175.061 174.700 -0.297 0.000 0.994 63 T CA 0.505 62.325 62.100 -0.467 0.000 0.953 63 T CB -0.686 67.546 68.868 -1.059 0.000 1.333 63 T HN 0.420 nan 8.240 nan 0.000 0.430 64 W N 2.261 123.479 121.300 -0.137 0.000 2.236 64 W HA 0.335 4.995 4.660 -0.000 0.000 0.351 64 W C -0.122 176.347 176.519 -0.083 0.000 1.299 64 W CA -1.022 56.264 57.345 -0.098 0.000 1.416 64 W CB -0.465 28.931 29.460 -0.107 0.000 1.283 64 W HN 0.669 nan 8.180 nan 0.000 0.648 65 K N -0.131 120.453 120.400 0.307 0.000 2.610 65 K HA 0.771 5.091 4.320 -0.000 0.000 0.278 65 K C -1.469 175.180 176.600 0.082 0.000 0.964 65 K CA -1.055 55.340 56.287 0.181 0.000 0.859 65 K CB 1.412 33.980 32.500 0.113 0.000 1.434 65 K HN 0.837 nan 8.250 nan 0.000 0.410 66 L N 1.766 123.030 121.223 0.069 0.000 5.333 66 L HA 0.035 4.375 4.340 -0.000 0.000 0.239 66 L C -1.057 175.904 176.870 0.153 0.000 1.175 66 L CA -0.264 54.645 54.840 0.116 0.000 1.099 66 L CB 1.301 43.435 42.059 0.126 0.000 1.686 66 L HN 1.026 nan 8.230 nan 0.000 0.499 67 E N 2.151 122.491 120.200 0.233 0.000 1.063 67 E HA -0.200 4.150 4.350 -0.000 0.000 0.360 67 E C 1.074 177.775 176.600 0.168 0.000 0.586 67 E CA 1.983 58.557 56.400 0.290 0.000 1.360 67 E CB 0.039 29.853 29.700 0.190 0.000 0.352 67 E HN 1.014 nan 8.360 nan 0.000 0.374 68 G N 3.477 112.377 108.800 0.167 0.000 2.391 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.204 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.204 68 G C -0.203 174.754 174.900 0.095 0.000 1.012 68 G CA 0.718 45.868 45.100 0.083 0.000 0.651 68 G HN 0.957 nan 8.290 nan 0.000 0.494 69 E N -0.842 119.434 120.200 0.125 0.000 5.429 69 E HA 0.200 4.550 4.350 -0.000 0.000 0.333 69 E C 0.409 177.052 176.600 0.071 0.000 1.079 69 E CA 0.420 56.877 56.400 0.094 0.000 0.913 69 E CB -1.061 28.677 29.700 0.064 0.000 1.000 69 E HN 1.699 nan 8.360 nan 0.000 0.619 70 L N 1.592 122.851 121.223 0.060 0.000 4.804 70 L HA -0.490 3.850 4.340 -0.000 0.000 0.053 70 L C 2.050 178.972 176.870 0.086 0.000 2.750 70 L CA 2.620 57.488 54.840 0.047 0.000 1.763 70 L CB -0.606 41.465 42.059 0.020 0.000 2.680 70 L HN 1.031 nan 8.230 nan 0.000 0.806 71 R N -0.546 120.060 120.500 0.176 0.000 2.690 71 R HA -0.378 3.962 4.340 -0.000 0.000 0.207 71 R C 1.723 178.086 176.300 0.106 0.000 0.819 71 R CA 3.503 59.740 56.100 0.228 0.000 0.477 71 R CB -1.443 29.028 30.300 0.286 0.000 0.681 71 R HN 0.873 nan 8.270 nan 0.000 0.305 72 A N -0.577 122.289 122.820 0.077 0.000 2.161 72 A HA -0.417 3.903 4.320 -0.000 0.000 0.227 72 A C 2.078 179.683 177.584 0.035 0.000 1.405 72 A CA 2.693 54.755 52.037 0.042 0.000 0.717 72 A CB -1.102 17.919 19.000 0.035 0.000 0.835 72 A HN 0.768 nan 8.150 nan 0.000 0.539 73 E N -1.037 119.189 120.200 0.044 0.000 2.065 73 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 73 E C 1.808 178.425 176.600 0.029 0.000 0.960 73 E CA 0.803 57.222 56.400 0.031 0.000 0.824 73 E CB -0.032 29.685 29.700 0.029 0.000 0.793 73 E HN 0.342 nan 8.360 nan 0.000 0.459 74 V N 1.965 121.903 119.914 0.039 0.000 2.527 74 V HA -0.321 3.799 4.120 -0.000 0.000 0.255 74 V C 2.346 178.456 176.094 0.027 0.000 1.081 74 V CA 1.848 64.171 62.300 0.037 0.000 1.092 74 V CB -1.128 30.729 31.823 0.056 0.000 0.673 74 V HN 0.410 nan 8.190 nan 0.000 0.470 75 A N 0.483 123.316 122.820 0.022 0.000 1.826 75 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 75 A C 2.445 180.022 177.584 -0.013 0.000 1.212 75 A CA 1.725 53.760 52.037 -0.004 0.000 0.605 75 A CB -1.151 17.849 19.000 -0.001 0.000 0.861 75 A HN 0.607 nan 8.150 nan 0.000 0.447 76 A N -0.148 122.670 122.820 -0.003 0.000 2.131 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 76 A C 1.972 179.557 177.584 0.001 0.000 1.158 76 A CA 1.852 53.887 52.037 -0.003 0.000 0.665 76 A CB -0.821 18.181 19.000 0.003 0.000 0.795 76 A HN 0.596 nan 8.150 nan 0.000 0.460 77 N N 0.614 119.319 118.700 0.007 0.000 2.028 77 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 77 N C 1.672 177.192 175.510 0.017 0.000 1.050 77 N CA 2.004 55.064 53.050 0.016 0.000 0.848 77 N CB -0.337 38.164 38.487 0.025 0.000 1.038 77 N HN 0.551 nan 8.380 nan 0.000 0.423 78 I N 1.211 121.784 120.570 0.004 0.000 2.163 78 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 78 I C 2.397 178.498 176.117 -0.028 0.000 1.085 78 I CA 0.989 62.282 61.300 -0.013 0.000 1.347 78 I CB -0.416 37.495 38.000 -0.148 0.000 1.044 78 I HN 0.154 nan 8.210 nan 0.000 0.408 79 K N 1.667 122.041 120.400 -0.043 0.000 2.442 79 K HA -0.227 4.093 4.320 -0.000 0.000 0.200 79 K C 2.079 178.674 176.600 -0.009 0.000 1.045 79 K CA 1.272 57.539 56.287 -0.033 0.000 0.937 79 K CB -0.232 32.250 32.500 -0.030 0.000 0.757 79 K HN 0.336 nan 8.250 nan 0.000 0.474 80 R N 0.414 120.916 120.500 0.004 0.000 2.075 80 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 80 R C 2.291 178.604 176.300 0.022 0.000 1.114 80 R CA 0.728 56.836 56.100 0.013 0.000 0.972 80 R CB -0.218 30.093 30.300 0.018 0.000 0.869 80 R HN 0.141 nan 8.270 nan 0.000 0.437 81 L N 1.550 122.794 121.223 0.036 0.000 2.349 81 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 81 L C 2.615 179.508 176.870 0.039 0.000 1.130 81 L CA 0.647 55.519 54.840 0.052 0.000 0.791 81 L CB -0.544 41.574 42.059 0.098 0.000 0.918 81 L HN 0.377 nan 8.230 nan 0.000 0.444 82 M N 0.861 120.473 119.600 0.021 0.000 2.619 82 M HA -0.080 4.400 4.480 -0.000 0.000 0.251 82 M C 1.361 177.667 176.300 0.010 0.000 1.106 82 M CA 1.202 56.508 55.300 0.009 0.000 1.086 82 M CB -0.828 31.768 32.600 -0.007 0.000 1.465 82 M HN 0.345 nan 8.290 nan 0.000 0.506 83 D N 2.550 122.959 120.400 0.014 0.000 2.689 83 D HA -0.301 4.339 4.640 -0.000 0.000 0.420 83 D C 1.345 177.652 176.300 0.011 0.000 1.128 83 D CA 2.356 56.364 54.000 0.013 0.000 1.294 83 D CB -0.753 40.058 40.800 0.017 0.000 1.419 83 D HN 0.490 nan 8.370 nan 0.000 0.505 84 I N -0.302 120.277 120.570 0.014 0.000 4.390 84 I HA 0.523 4.693 4.170 -0.000 0.000 0.334 84 I C 1.170 177.297 176.117 0.017 0.000 1.379 84 I CA 0.605 61.913 61.300 0.013 0.000 1.197 84 I CB 0.365 38.372 38.000 0.013 0.000 1.396 84 I HN 0.670 nan 8.210 nan 0.000 0.511 85 G N 1.386 110.199 108.800 0.021 0.000 2.369 85 G HA2 0.352 4.312 3.960 -0.000 0.000 0.295 85 G HA3 0.352 4.312 3.960 -0.000 0.000 0.295 85 G C -0.933 173.990 174.900 0.039 0.000 1.298 85 G CA -0.169 44.947 45.100 0.028 0.000 0.940 85 G HN 0.627 nan 8.290 nan 0.000 0.536 86 C N -3.235 116.096 119.300 0.052 0.000 2.084 86 C HA 0.180 4.640 4.460 -0.000 0.000 0.287 86 C C 0.549 175.600 174.990 0.102 0.000 1.011 86 C CA -0.255 58.810 59.018 0.079 0.000 0.924 86 C CB -0.840 26.941 27.740 0.068 0.000 1.467 86 C HN 2.199 nan 8.230 nan 0.000 0.634 87 Y N 1.961 122.264 120.300 0.006 0.000 2.538 87 Y HA -0.040 4.510 4.550 -0.000 0.000 0.287 87 Y C 2.388 178.284 175.900 -0.007 0.000 1.157 87 Y CA 2.444 60.544 58.100 -0.001 0.000 1.338 87 Y CB -0.034 38.421 38.460 -0.008 0.000 0.970 87 Y HN 0.770 nan 8.280 nan 0.000 0.564 88 R N -1.078 119.475 120.500 0.088 0.000 2.062 88 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 88 R C 2.617 178.926 176.300 0.016 0.000 1.125 88 R CA 0.898 57.012 56.100 0.023 0.000 0.966 88 R CB -0.867 29.470 30.300 0.062 0.000 0.861 88 R HN 0.427 nan 8.270 nan 0.000 0.433 89 G N 2.381 111.212 108.800 0.051 0.000 2.604 89 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 89 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 89 G C 0.665 175.585 174.900 0.032 0.000 1.265 89 G CA 0.366 45.507 45.100 0.069 0.000 0.804 89 G HN 0.045 nan 8.290 nan 0.000 0.579 90 L N -0.072 121.129 121.223 -0.037 0.000 2.485 90 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 90 L C 1.321 178.077 176.870 -0.190 0.000 1.207 90 L CA -0.150 54.636 54.840 -0.088 0.000 0.855 90 L CB 0.511 42.509 42.059 -0.102 0.000 1.114 90 L HN 0.340 nan 8.230 nan 0.000 0.485 91 R N 0.232 120.637 120.500 -0.158 0.000 3.004 91 R HA -0.176 4.164 4.340 -0.000 0.000 0.465 91 R C 0.881 177.141 176.300 -0.067 0.000 0.527 91 R CA 1.565 57.547 56.100 -0.197 0.000 1.419 91 R CB -1.471 28.587 30.300 -0.403 0.000 2.058 91 R HN 0.880 nan 8.270 nan 0.000 0.353 92 H N -0.975 118.035 119.070 -0.100 0.000 3.266 92 H HA 0.253 4.809 4.556 -0.000 0.000 0.246 92 H C 1.489 176.787 175.328 -0.049 0.000 0.998 92 H CA -0.114 55.898 56.048 -0.060 0.000 1.152 92 H CB 0.750 30.484 29.762 -0.047 0.000 1.466 92 H HN -0.132 nan 8.280 nan 0.000 0.481 93 R N 0.368 120.908 120.500 0.067 0.000 2.193 93 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 93 R C 1.359 177.659 176.300 -0.001 0.000 1.055 93 R CA 0.779 56.885 56.100 0.010 0.000 0.995 93 R CB 0.156 30.453 30.300 -0.004 0.000 0.893 93 R HN 0.072 nan 8.270 nan 0.000 0.459 94 R N -1.652 118.847 120.500 -0.002 0.000 2.476 94 R HA 0.300 4.640 4.340 -0.000 0.000 0.276 94 R C 0.226 176.527 176.300 0.001 0.000 0.941 94 R CA 0.609 56.703 56.100 -0.010 0.000 1.088 94 R CB 0.952 31.235 30.300 -0.028 0.000 1.216 94 R HN 0.218 nan 8.270 nan 0.000 0.533 95 G N 1.209 110.026 108.800 0.028 0.000 2.246 95 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 95 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 95 G C -0.228 174.685 174.900 0.022 0.000 1.055 95 G CA 0.248 45.376 45.100 0.046 0.000 0.851 95 G HN 0.163 nan 8.290 nan 0.000 0.500 96 L N -0.194 121.025 121.223 -0.006 0.000 2.332 96 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 96 L C -1.698 175.134 176.870 -0.063 0.000 1.016 96 L CA -2.838 51.979 54.840 -0.037 0.000 0.809 96 L CB 1.480 43.502 42.059 -0.061 0.000 1.280 96 L HN -0.110 nan 8.230 nan 0.000 0.447 97 P HA -0.025 nan 4.420 nan 0.000 0.258 97 P C 0.847 178.096 177.300 -0.085 0.000 1.214 97 P CA 0.073 63.140 63.100 -0.055 0.000 0.872 97 P CB 0.463 32.151 31.700 -0.020 0.000 0.890 98 V N 4.688 124.509 119.914 -0.156 0.000 2.490 98 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 98 V C 2.253 178.337 176.094 -0.016 0.000 1.061 98 V CA 1.589 63.785 62.300 -0.173 0.000 1.064 98 V CB -1.252 30.370 31.823 -0.335 0.000 0.670 98 V HN 0.492 nan 8.190 nan 0.000 0.461 99 R N 1.134 121.624 120.500 -0.016 0.000 2.369 99 R HA 0.178 4.518 4.340 -0.000 0.000 0.200 99 R C 1.206 177.545 176.300 0.065 0.000 1.046 99 R CA 0.534 56.648 56.100 0.023 0.000 1.057 99 R CB -0.687 29.613 30.300 0.000 0.000 0.888 99 R HN 0.585 nan 8.270 nan 0.000 0.474 100 G N 2.194 111.065 108.800 0.117 0.000 2.427 100 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.189 100 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.189 100 G C -0.502 174.442 174.900 0.073 0.000 0.418 100 G CA 0.154 45.350 45.100 0.159 0.000 0.950 100 G HN 0.405 nan 8.290 nan 0.000 0.372 101 Q N 0.185 120.017 119.800 0.053 0.000 3.093 101 Q HA 0.642 4.982 4.340 -0.000 0.000 0.330 101 Q C 0.391 176.407 176.000 0.026 0.000 0.947 101 Q CA -1.353 54.468 55.803 0.030 0.000 0.801 101 Q CB 0.991 29.739 28.738 0.017 0.000 1.470 101 Q HN 0.451 nan 8.270 nan 0.000 0.498 102 R N 1.537 122.046 120.500 0.016 0.000 2.435 102 R HA 0.037 4.377 4.340 -0.000 0.000 0.325 102 R C 0.383 176.690 176.300 0.012 0.000 1.149 102 R CA 0.754 56.862 56.100 0.013 0.000 0.995 102 R CB -0.410 29.895 30.300 0.009 0.000 1.008 102 R HN 0.782 nan 8.270 nan 0.000 0.470 103 T N 0.318 114.881 114.554 0.015 0.000 3.044 103 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 103 T C 1.523 176.228 174.700 0.008 0.000 1.081 103 T CA 0.029 62.135 62.100 0.011 0.000 1.040 103 T CB -0.092 68.783 68.868 0.012 0.000 0.962 103 T HN 0.564 nan 8.240 nan 0.000 0.506 104 R N 1.997 122.502 120.500 0.009 0.000 2.328 104 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 104 R C 1.058 177.361 176.300 0.005 0.000 1.056 104 R CA 1.353 57.457 56.100 0.007 0.000 1.016 104 R CB -0.143 30.161 30.300 0.007 0.000 0.872 104 R HN 0.676 nan 8.270 nan 0.000 0.471 105 T N -3.446 111.111 114.554 0.005 0.000 2.560 105 T HA 0.182 4.532 4.350 -0.000 0.000 0.208 105 T C -0.512 174.190 174.700 0.003 0.000 0.757 105 T CA -0.855 61.247 62.100 0.004 0.000 1.366 105 T CB -0.133 68.737 68.868 0.003 0.000 1.689 105 T HN 0.074 nan 8.240 nan 0.000 0.447 106 N N 1.585 120.286 118.700 0.003 0.000 2.086 106 N HA 0.226 4.966 4.740 -0.000 0.000 0.262 106 N C 0.693 176.205 175.510 0.002 0.000 1.220 106 N CA 1.173 54.224 53.050 0.002 0.000 0.835 106 N CB -0.061 38.427 38.487 0.002 0.000 1.070 106 N HN 1.258 nan 8.380 nan 0.000 0.467 107 A N 0.192 123.013 122.820 0.002 0.000 2.417 107 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 107 A C 0.918 178.503 177.584 0.001 0.000 2.888 107 A CA -0.316 51.722 52.037 0.001 0.000 1.565 107 A CB -0.507 18.493 19.000 0.000 0.000 0.163 107 A HN 0.408 nan 8.150 nan 0.000 0.546 108 R N 1.041 121.541 120.500 0.001 0.000 2.446 108 R HA 0.079 4.419 4.340 -0.000 0.000 0.209 108 R C 1.181 177.482 176.300 0.002 0.000 1.175 108 R CA 1.599 57.699 56.100 0.001 0.000 1.154 108 R CB -0.945 29.355 30.300 0.000 0.000 0.824 108 R HN 0.527 nan 8.270 nan 0.000 0.485 109 T N -1.747 112.808 114.554 0.003 0.000 3.000 109 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 109 T C 1.383 176.087 174.700 0.007 0.000 1.034 109 T CA 0.171 62.274 62.100 0.004 0.000 1.060 109 T CB 0.420 69.291 68.868 0.004 0.000 0.983 109 T HN 0.145 nan 8.240 nan 0.000 0.482 110 R N 0.379 120.883 120.500 0.007 0.000 2.487 110 R HA 0.243 4.583 4.340 -0.000 0.000 0.272 110 R C 0.450 176.756 176.300 0.009 0.000 0.928 110 R CA 0.088 56.195 56.100 0.011 0.000 1.077 110 R CB 0.680 30.988 30.300 0.012 0.000 1.265 110 R HN -0.003 nan 8.270 nan 0.000 0.537 111 K N 0.815 121.217 120.400 0.004 0.000 2.484 111 K HA 0.184 4.504 4.320 -0.000 0.000 0.226 111 K C 0.256 176.856 176.600 0.000 0.000 1.031 111 K CA 0.171 56.459 56.287 0.002 0.000 1.026 111 K CB 0.756 33.255 32.500 -0.001 0.000 1.412 111 K HN 0.213 nan 8.250 nan 0.000 0.492 112 G N 4.696 113.497 108.800 0.000 0.000 2.582 112 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.369 112 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.369 112 G C -1.926 172.973 174.900 -0.001 0.000 1.370 112 G CA 0.264 45.364 45.100 -0.001 0.000 0.955 112 G HN 0.526 nan 8.290 nan 0.000 0.525 113 P HA 0.302 nan 4.420 nan 0.000 0.198 113 P C 0.509 177.808 177.300 -0.002 0.000 1.161 113 P CA 0.142 63.240 63.100 -0.002 0.000 0.883 113 P CB 0.415 32.113 31.700 -0.003 0.000 0.725 114 R N -1.196 119.303 120.500 -0.002 0.000 3.737 114 R HA 0.186 4.526 4.340 -0.000 0.000 0.240 114 R C -1.267 175.032 176.300 -0.002 0.000 1.044 114 R CA -0.487 55.612 56.100 -0.001 0.000 1.164 114 R CB 1.112 31.411 30.300 -0.001 0.000 1.244 114 R HN -0.014 nan 8.270 nan 0.000 0.537 115 K N 1.812 122.212 120.400 -0.002 0.000 2.266 115 K HA 0.189 4.509 4.320 -0.000 0.000 0.274 115 K C 0.667 177.266 176.600 -0.001 0.000 1.090 115 K CA -0.218 56.068 56.287 -0.002 0.000 0.925 115 K CB 1.224 33.723 32.500 -0.002 0.000 1.225 115 K HN 0.441 nan 8.250 nan 0.000 0.458 116 T N 0.581 115.134 114.554 -0.001 0.000 2.849 116 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 116 T C 0.901 175.601 174.700 -0.001 0.000 1.066 116 T CA 0.526 62.625 62.100 -0.001 0.000 1.130 116 T CB -0.134 68.733 68.868 -0.001 0.000 0.864 116 T HN 0.328 nan 8.240 nan 0.000 0.481 117 V N 2.144 122.057 119.914 -0.001 0.000 2.795 117 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 117 V C 0.422 176.516 176.094 -0.001 0.000 1.107 117 V CA 0.201 62.501 62.300 -0.001 0.000 1.270 117 V CB -1.641 30.181 31.823 -0.001 0.000 0.831 117 V HN 0.597 nan 8.190 nan 0.000 0.473 118 A N 3.507 126.327 122.820 -0.000 0.000 2.564 118 A HA 1.030 5.350 4.320 -0.000 0.000 0.291 118 A C -0.103 177.481 177.584 -0.000 0.000 1.102 118 A CA -0.106 51.931 52.037 -0.000 0.000 0.660 118 A CB 1.684 20.684 19.000 -0.000 0.000 1.283 118 A HN 2.073 nan 8.150 nan 0.000 0.430 119 G N 0.000 108.800 108.800 0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925