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 2x9r_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 0.000 177.605 177.584 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 19.017 19.000 0.028 0.000 0.831 3 R N 3.012 123.531 120.500 0.032 0.000 2.808 3 R HA 0.100 4.440 4.340 -0.000 0.000 0.248 3 R C 0.787 177.110 176.300 0.039 0.000 1.539 3 R CA 0.204 56.325 56.100 0.034 0.000 1.071 3 R CB -0.597 29.720 30.300 0.028 0.000 1.172 3 R HN 0.749 nan 8.270 nan 0.000 0.579 4 I N 1.253 121.851 120.570 0.047 0.000 2.834 4 I HA -0.127 4.043 4.170 -0.000 0.000 0.177 4 I C 1.278 177.429 176.117 0.057 0.000 1.044 4 I CA 0.457 61.790 61.300 0.054 0.000 1.375 4 I CB -0.385 37.653 38.000 0.063 0.000 1.213 4 I HN 0.403 nan 8.210 nan 0.000 0.420 5 A N 0.412 123.273 122.820 0.067 0.000 2.351 5 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 5 A C 0.887 178.504 177.584 0.056 0.000 1.087 5 A CA 0.159 52.237 52.037 0.069 0.000 0.798 5 A CB -0.462 18.591 19.000 0.087 0.000 1.033 5 A HN 0.865 nan 8.150 nan 0.000 0.488 6 G N -0.478 108.351 108.800 0.047 0.000 2.596 6 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.334 6 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.334 6 G C 0.208 175.126 174.900 0.030 0.000 1.351 6 G CA 0.526 45.646 45.100 0.033 0.000 0.965 6 G HN 1.728 nan 8.290 nan 0.000 0.533 7 V N 1.562 121.490 119.914 0.024 0.000 2.192 7 V HA 0.486 4.606 4.120 -0.000 0.000 0.264 7 V C -0.050 176.062 176.094 0.029 0.000 1.155 7 V CA 0.263 62.577 62.300 0.022 0.000 1.005 7 V CB 0.256 32.086 31.823 0.012 0.000 1.201 7 V HN 0.535 nan 8.190 nan 0.000 0.468 8 E N 3.607 123.831 120.200 0.040 0.000 2.265 8 E HA 0.514 4.864 4.350 -0.000 0.000 0.262 8 E C -1.286 175.346 176.600 0.053 0.000 0.889 8 E CA -0.675 55.755 56.400 0.051 0.000 0.789 8 E CB 2.485 32.226 29.700 0.068 0.000 1.221 8 E HN 0.425 nan 8.360 nan 0.000 0.414 9 I N 3.976 124.577 120.570 0.052 0.000 2.778 9 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 9 I C -2.159 173.994 176.117 0.060 0.000 1.236 9 I CA -1.725 59.604 61.300 0.048 0.000 1.089 9 I CB 0.248 38.269 38.000 0.036 0.000 1.601 9 I HN 0.224 nan 8.210 nan 0.000 0.573 10 P HA 0.483 nan 4.420 nan 0.000 0.279 10 P C -0.356 176.977 177.300 0.056 0.000 1.239 10 P CA -0.354 62.802 63.100 0.094 0.000 0.789 10 P CB 1.647 33.418 31.700 0.119 0.000 0.933 11 R N 0.672 121.205 120.500 0.055 0.000 2.962 11 R HA 0.327 4.667 4.340 -0.000 0.000 0.256 11 R C 0.435 176.752 176.300 0.028 0.000 1.199 11 R CA -0.953 55.167 56.100 0.033 0.000 1.012 11 R CB 0.336 30.655 30.300 0.031 0.000 1.289 11 R HN 0.316 nan 8.270 nan 0.000 0.462 12 N N 0.312 119.023 118.700 0.019 0.000 2.653 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 12 N C -0.980 174.535 175.510 0.007 0.000 1.154 12 N CA 1.633 54.692 53.050 0.015 0.000 0.780 12 N CB -0.536 37.963 38.487 0.021 0.000 1.155 12 N HN 0.366 nan 8.380 nan 0.000 0.570 13 K N 0.127 120.524 120.400 -0.005 0.000 2.444 13 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 13 K C -0.024 176.552 176.600 -0.040 0.000 0.993 13 K CA -0.800 55.470 56.287 -0.028 0.000 0.847 13 K CB 1.931 34.398 32.500 -0.054 0.000 1.340 13 K HN -0.043 nan 8.250 nan 0.000 0.446 14 R N 1.007 121.478 120.500 -0.048 0.000 2.585 14 R HA -0.021 4.319 4.340 -0.000 0.000 0.275 14 R C 0.937 177.204 176.300 -0.056 0.000 1.018 14 R CA 0.013 56.087 56.100 -0.044 0.000 1.072 14 R CB 0.001 30.275 30.300 -0.043 0.000 0.953 14 R HN 0.446 nan 8.270 nan 0.000 0.419 15 V N -0.351 119.543 119.914 -0.034 0.000 3.515 15 V HA -0.061 4.059 4.120 -0.000 0.000 0.298 15 V C 0.611 176.688 176.094 -0.030 0.000 1.206 15 V CA 1.164 63.447 62.300 -0.028 0.000 1.253 15 V CB -0.903 30.918 31.823 -0.005 0.000 1.035 15 V HN 0.806 nan 8.190 nan 0.000 0.428 16 D N -0.882 119.487 120.400 -0.052 0.000 2.457 16 D HA 0.023 4.663 4.640 -0.000 0.000 0.254 16 D C 1.445 177.690 176.300 -0.092 0.000 1.097 16 D CA 0.697 54.668 54.000 -0.048 0.000 0.870 16 D CB 0.208 40.988 40.800 -0.034 0.000 1.253 16 D HN 0.368 nan 8.370 nan 0.000 0.500 17 V N 0.897 120.724 119.914 -0.145 0.000 3.307 17 V HA 0.274 4.394 4.120 -0.000 0.000 0.253 17 V C 2.627 178.474 176.094 -0.412 0.000 1.149 17 V CA 0.931 63.084 62.300 -0.245 0.000 1.112 17 V CB -0.028 31.642 31.823 -0.255 0.000 0.777 17 V HN 0.320 nan 8.190 nan 0.000 0.464 18 A N 0.916 123.553 122.820 -0.305 0.000 1.877 18 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 18 A C 2.079 179.575 177.584 -0.147 0.000 1.186 18 A CA 1.570 53.442 52.037 -0.274 0.000 0.620 18 A CB -0.494 18.441 19.000 -0.108 0.000 0.822 18 A HN 0.375 nan 8.150 nan 0.000 0.443 19 L N 0.099 121.270 121.223 -0.088 0.000 2.127 19 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 19 L C 2.562 179.412 176.870 -0.034 0.000 1.089 19 L CA 2.246 57.069 54.840 -0.029 0.000 0.757 19 L CB -2.343 39.706 42.059 -0.016 0.000 0.899 19 L HN 0.364 nan 8.230 nan 0.000 0.434 20 T N -1.102 113.401 114.554 -0.084 0.000 2.759 20 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 20 T C 1.572 176.354 174.700 0.138 0.000 1.042 20 T CA 1.043 63.124 62.100 -0.031 0.000 1.140 20 T CB -0.394 68.431 68.868 -0.072 0.000 0.864 20 T HN 0.356 nan 8.240 nan 0.000 0.455 21 Y N 0.450 120.738 120.300 -0.020 0.000 2.572 21 Y HA 0.156 4.706 4.550 -0.000 0.000 0.340 21 Y C -0.082 175.824 175.900 0.009 0.000 1.224 21 Y CA -0.838 57.259 58.100 -0.004 0.000 1.260 21 Y CB -0.344 38.117 38.460 0.003 0.000 1.078 21 Y HN 0.155 nan 8.280 nan 0.000 0.491 22 I N -0.893 119.764 120.570 0.146 0.000 2.433 22 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 22 I C -0.382 175.784 176.117 0.081 0.000 1.001 22 I CA -1.440 59.922 61.300 0.104 0.000 1.119 22 I CB 0.722 38.762 38.000 0.066 0.000 1.289 22 I HN -0.067 nan 8.210 nan 0.000 0.438 23 Y N 6.000 126.299 120.300 -0.001 0.000 2.650 23 Y HA 0.446 4.996 4.550 -0.000 0.000 0.342 23 Y C 1.136 177.009 175.900 -0.044 0.000 1.110 23 Y CA 0.881 58.969 58.100 -0.021 0.000 1.438 23 Y CB 0.133 38.583 38.460 -0.017 0.000 1.181 23 Y HN 0.809 nan 8.280 nan 0.000 0.526 24 G N 5.329 113.918 108.800 -0.352 0.000 2.175 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.182 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.182 24 G C -0.469 174.231 174.900 -0.332 0.000 1.003 24 G CA -0.099 44.835 45.100 -0.277 0.000 0.666 24 G HN 0.629 nan 8.290 nan 0.000 0.506 25 I N 0.330 120.730 120.570 -0.284 0.000 2.607 25 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 25 I C 0.501 176.490 176.117 -0.213 0.000 1.129 25 I CA -0.475 60.641 61.300 -0.306 0.000 1.042 25 I CB 2.132 40.003 38.000 -0.214 0.000 1.242 25 I HN 0.217 nan 8.210 nan 0.000 0.421 26 G N 2.982 111.649 108.800 -0.222 0.000 3.105 26 G HA2 0.353 4.313 3.960 -0.000 0.000 0.277 26 G HA3 0.353 4.313 3.960 -0.000 0.000 0.277 26 G C 0.242 175.070 174.900 -0.119 0.000 1.375 26 G CA -0.429 44.584 45.100 -0.145 0.000 0.962 26 G HN 0.555 nan 8.290 nan 0.000 0.541 27 K N -0.417 119.932 120.400 -0.084 0.000 2.127 27 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 27 K C 2.375 178.940 176.600 -0.059 0.000 1.050 27 K CA 2.843 59.092 56.287 -0.063 0.000 0.929 27 K CB -0.638 31.834 32.500 -0.046 0.000 0.715 27 K HN 0.539 nan 8.250 nan 0.000 0.457 28 A N 0.959 123.734 122.820 -0.075 0.000 1.821 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 28 A C 2.017 179.567 177.584 -0.057 0.000 1.216 28 A CA 1.936 53.937 52.037 -0.061 0.000 0.615 28 A CB -0.783 18.170 19.000 -0.078 0.000 0.862 28 A HN 0.431 nan 8.150 nan 0.000 0.450 29 R N -0.051 120.354 120.500 -0.158 0.000 2.371 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 29 R C 2.064 178.355 176.300 -0.015 0.000 1.132 29 R CA 0.704 56.701 56.100 -0.172 0.000 1.027 29 R CB -0.549 29.298 30.300 -0.754 0.000 0.848 29 R HN 0.564 nan 8.270 nan 0.000 0.479 30 A N 1.854 124.650 122.820 -0.040 0.000 1.823 30 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 30 A C 1.415 179.020 177.584 0.036 0.000 1.225 30 A CA 0.870 52.903 52.037 -0.007 0.000 0.604 30 A CB -0.163 18.811 19.000 -0.043 0.000 0.878 30 A HN 0.132 nan 8.150 nan 0.000 0.450 31 K N 0.094 120.507 120.400 0.021 0.000 2.878 31 K HA 0.010 4.330 4.320 -0.000 0.000 0.242 31 K C 0.934 177.575 176.600 0.068 0.000 0.985 31 K CA 0.336 56.643 56.287 0.034 0.000 1.168 31 K CB 0.121 32.631 32.500 0.016 0.000 0.993 31 K HN 0.560 nan 8.250 nan 0.000 0.476 32 E N -0.073 120.196 120.200 0.114 0.000 2.629 32 E HA 0.080 4.430 4.350 -0.000 0.000 0.197 32 E C 1.383 178.132 176.600 0.248 0.000 0.955 32 E CA 0.334 56.844 56.400 0.183 0.000 1.191 32 E CB 0.057 29.902 29.700 0.242 0.000 1.175 32 E HN 0.172 nan 8.360 nan 0.000 0.501 33 A N 1.579 124.588 122.820 0.315 0.000 2.168 33 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 33 A C 2.167 179.872 177.584 0.201 0.000 1.152 33 A CA 0.510 52.770 52.037 0.371 0.000 0.716 33 A CB -0.402 18.846 19.000 0.414 0.000 0.794 33 A HN 0.256 nan 8.150 nan 0.000 0.465 34 L N -0.450 120.853 121.223 0.133 0.000 2.095 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.204 34 L C 2.752 179.648 176.870 0.044 0.000 1.080 34 L CA 1.485 56.369 54.840 0.073 0.000 0.759 34 L CB -0.439 41.651 42.059 0.052 0.000 0.914 34 L HN 0.686 nan 8.230 nan 0.000 0.439 35 E N 0.008 120.236 120.200 0.048 0.000 2.072 35 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 35 E C 1.116 177.705 176.600 -0.019 0.000 0.982 35 E CA 0.667 57.078 56.400 0.018 0.000 0.803 35 E CB -0.164 29.553 29.700 0.028 0.000 0.755 35 E HN 0.209 nan 8.360 nan 0.000 0.453 36 K N 1.168 121.550 120.400 -0.031 0.000 2.591 36 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 36 K C 0.763 177.236 176.600 -0.212 0.000 1.026 36 K CA 0.968 57.144 56.287 -0.185 0.000 1.127 36 K CB 0.271 32.553 32.500 -0.363 0.000 0.871 36 K HN 0.448 nan 8.250 nan 0.000 0.507 37 T N -5.520 108.982 114.554 -0.086 0.000 3.594 37 T HA 0.182 4.532 4.350 -0.000 0.000 0.315 37 T C 0.979 175.661 174.700 -0.030 0.000 0.912 37 T CA 0.077 62.142 62.100 -0.060 0.000 0.985 37 T CB 0.153 69.016 68.868 -0.008 0.000 1.201 37 T HN 0.181 nan 8.240 nan 0.000 0.569 38 G N 2.194 110.976 108.800 -0.030 0.000 2.337 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 38 G C 0.079 174.975 174.900 -0.006 0.000 1.003 38 G CA 0.534 45.624 45.100 -0.018 0.000 0.825 38 G HN 0.768 nan 8.290 nan 0.000 0.509 39 I N 0.721 121.293 120.570 0.003 0.000 2.287 39 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 39 I C 0.677 176.800 176.117 0.010 0.000 1.069 39 I CA -0.941 60.364 61.300 0.009 0.000 1.237 39 I CB 0.661 38.673 38.000 0.019 0.000 1.418 39 I HN 0.142 nan 8.210 nan 0.000 0.481 40 N N 8.837 127.540 118.700 0.005 0.000 2.301 40 N HA -0.038 4.702 4.740 -0.000 0.000 0.267 40 N C -1.765 173.748 175.510 0.003 0.000 1.304 40 N CA -0.626 52.426 53.050 0.003 0.000 0.851 40 N CB 0.817 39.304 38.487 0.001 0.000 1.070 40 N HN 0.261 nan 8.380 nan 0.000 0.483 41 P HA -0.018 nan 4.420 nan 0.000 0.219 41 P C -0.110 177.186 177.300 -0.007 0.000 1.150 41 P CA 0.939 64.039 63.100 -0.001 0.000 0.814 41 P CB 0.155 31.855 31.700 -0.000 0.000 0.787 42 A N -0.270 122.546 122.820 -0.006 0.000 2.426 42 A HA 0.224 4.544 4.320 -0.000 0.000 0.247 42 A C 0.910 178.490 177.584 -0.006 0.000 1.389 42 A CA 0.478 52.511 52.037 -0.007 0.000 1.129 42 A CB -1.528 17.468 19.000 -0.005 0.000 0.928 42 A HN 0.272 nan 8.150 nan 0.000 0.557 43 T N -2.869 111.681 114.554 -0.007 0.000 2.708 43 T HA 0.814 5.164 4.350 -0.000 0.000 0.256 43 T C -0.229 174.467 174.700 -0.007 0.000 0.946 43 T CA -0.887 61.210 62.100 -0.005 0.000 1.039 43 T CB 1.122 69.990 68.868 -0.001 0.000 1.557 43 T HN 0.231 nan 8.240 nan 0.000 0.576 44 R N -0.735 119.763 120.500 -0.004 0.000 2.680 44 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 44 R C 0.779 177.079 176.300 0.001 0.000 1.026 44 R CA -0.701 55.396 56.100 -0.004 0.000 0.889 44 R CB 1.403 31.702 30.300 -0.002 0.000 1.241 44 R HN 0.444 nan 8.270 nan 0.000 0.463 45 V N 1.768 121.683 119.914 0.001 0.000 2.759 45 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 45 V C 2.409 178.509 176.094 0.010 0.000 1.080 45 V CA 1.739 64.044 62.300 0.008 0.000 1.101 45 V CB -0.442 31.388 31.823 0.012 0.000 0.698 45 V HN 0.672 nan 8.190 nan 0.000 0.477 46 K N 1.139 121.544 120.400 0.008 0.000 2.160 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 46 K C -0.302 176.303 176.600 0.008 0.000 1.047 46 K CA 1.762 58.054 56.287 0.009 0.000 0.930 46 K CB 0.022 32.526 32.500 0.007 0.000 0.720 46 K HN 0.769 nan 8.250 nan 0.000 0.450 47 D N 0.422 120.826 120.400 0.007 0.000 2.616 47 D HA 0.304 4.944 4.640 -0.000 0.000 0.238 47 D C -0.940 175.364 176.300 0.007 0.000 1.354 47 D CA -0.567 53.437 54.000 0.006 0.000 0.970 47 D CB 1.084 41.887 40.800 0.005 0.000 1.369 47 D HN 0.168 nan 8.370 nan 0.000 0.585 48 L N -1.408 119.819 121.223 0.008 0.000 2.666 48 L HA 0.624 4.964 4.340 -0.000 0.000 0.259 48 L C -1.063 175.813 176.870 0.009 0.000 0.919 48 L CA -0.905 53.940 54.840 0.009 0.000 0.927 48 L CB 1.802 43.867 42.059 0.011 0.000 1.423 48 L HN 0.155 nan 8.230 nan 0.000 0.426 49 T N 1.631 116.189 114.554 0.008 0.000 2.946 49 T HA 0.004 4.354 4.350 -0.000 0.000 0.312 49 T C 1.251 175.957 174.700 0.010 0.000 1.066 49 T CA 0.008 62.112 62.100 0.008 0.000 1.138 49 T CB 0.789 69.661 68.868 0.006 0.000 1.014 49 T HN 0.712 nan 8.240 nan 0.000 0.544 50 E N 1.647 121.853 120.200 0.010 0.000 2.147 50 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 50 E C 2.418 179.025 176.600 0.012 0.000 1.005 50 E CA 1.508 57.915 56.400 0.012 0.000 0.810 50 E CB -0.424 29.282 29.700 0.010 0.000 0.736 50 E HN 0.775 nan 8.360 nan 0.000 0.460 51 A N 1.484 124.310 122.820 0.010 0.000 1.865 51 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 51 A C 2.052 179.644 177.584 0.012 0.000 1.191 51 A CA 1.869 53.912 52.037 0.009 0.000 0.623 51 A CB -0.627 18.376 19.000 0.005 0.000 0.826 51 A HN 0.251 nan 8.150 nan 0.000 0.444 52 E N -0.416 119.792 120.200 0.012 0.000 2.160 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 52 E C 1.968 178.582 176.600 0.023 0.000 0.991 52 E CA 1.268 57.677 56.400 0.015 0.000 0.810 52 E CB -0.317 29.390 29.700 0.013 0.000 0.742 52 E HN 0.459 nan 8.360 nan 0.000 0.466 53 V N 0.658 120.585 119.914 0.022 0.000 2.229 53 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 53 V C 2.322 178.435 176.094 0.032 0.000 1.042 53 V CA 1.499 63.816 62.300 0.027 0.000 1.000 53 V CB -0.559 31.278 31.823 0.023 0.000 0.637 53 V HN 0.127 nan 8.190 nan 0.000 0.446 54 V N 0.400 120.330 119.914 0.026 0.000 2.469 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 54 V C 2.563 178.676 176.094 0.032 0.000 1.064 54 V CA 2.401 64.717 62.300 0.027 0.000 1.066 54 V CB -0.954 30.881 31.823 0.020 0.000 0.667 54 V HN 0.517 nan 8.190 nan 0.000 0.461 55 R N -0.259 120.258 120.500 0.029 0.000 2.092 55 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 55 R C 2.359 178.690 176.300 0.053 0.000 1.119 55 R CA 1.224 57.342 56.100 0.031 0.000 0.970 55 R CB -0.258 30.052 30.300 0.017 0.000 0.864 55 R HN 0.411 nan 8.270 nan 0.000 0.440 56 L N 1.672 122.929 121.223 0.057 0.000 2.017 56 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 56 L C 2.337 179.265 176.870 0.097 0.000 1.073 56 L CA 1.909 56.799 54.840 0.083 0.000 0.745 56 L CB -0.990 41.111 42.059 0.070 0.000 0.894 56 L HN 0.288 nan 8.230 nan 0.000 0.432 57 R N -0.412 120.132 120.500 0.074 0.000 2.249 57 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 57 R C 1.755 178.096 176.300 0.067 0.000 1.121 57 R CA 0.956 57.098 56.100 0.071 0.000 0.997 57 R CB 0.184 30.516 30.300 0.053 0.000 0.867 57 R HN 0.480 nan 8.270 nan 0.000 0.465 58 E N 0.144 120.387 120.200 0.071 0.000 2.012 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 58 E C 1.276 177.922 176.600 0.077 0.000 0.977 58 E CA 0.946 57.386 56.400 0.065 0.000 0.832 58 E CB -0.895 28.843 29.700 0.064 0.000 0.790 58 E HN 0.312 nan 8.360 nan 0.000 0.466 59 Y N 1.434 121.700 120.300 -0.056 0.000 2.749 59 Y HA -0.096 4.454 4.550 -0.000 0.000 0.321 59 Y C 1.401 177.213 175.900 -0.146 0.000 1.195 59 Y CA 0.118 58.141 58.100 -0.128 0.000 1.338 59 Y CB -0.148 38.252 38.460 -0.099 0.000 1.017 59 Y HN -0.158 nan 8.280 nan 0.000 0.517 60 V N -1.443 118.464 119.914 -0.012 0.000 3.264 60 V HA -0.036 4.084 4.120 -0.000 0.000 0.217 60 V C 1.603 177.759 176.094 0.103 0.000 1.236 60 V CA 0.662 63.037 62.300 0.125 0.000 1.287 60 V CB 0.083 32.042 31.823 0.227 0.000 1.241 60 V HN 0.099 nan 8.190 nan 0.000 0.518 61 E N 0.187 120.437 120.200 0.083 0.000 2.511 61 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 61 E C 1.250 177.861 176.600 0.019 0.000 1.066 61 E CA 0.814 57.259 56.400 0.075 0.000 0.871 61 E CB 0.111 29.851 29.700 0.066 0.000 0.863 61 E HN 0.638 nan 8.360 nan 0.000 0.520 62 N N -1.762 116.907 118.700 -0.052 0.000 2.503 62 N HA 0.024 4.764 4.740 -0.000 0.000 0.210 62 N C 1.117 176.515 175.510 -0.185 0.000 1.077 62 N CA 0.569 53.569 53.050 -0.082 0.000 0.855 62 N CB 0.320 38.771 38.487 -0.059 0.000 1.323 62 N HN -0.084 nan 8.380 nan 0.000 0.452 63 T N 0.584 114.891 114.554 -0.412 0.000 2.504 63 T HA -0.090 4.260 4.350 -0.000 0.000 0.243 63 T C -0.097 174.346 174.700 -0.429 0.000 1.206 63 T CA 1.313 62.991 62.100 -0.703 0.000 1.356 63 T CB -0.516 67.363 68.868 -1.649 0.000 0.910 63 T HN 0.350 nan 8.240 nan 0.000 0.393 64 W N 3.084 124.309 121.300 -0.126 0.000 2.331 64 W HA 0.528 5.188 4.660 0.000 0.000 0.306 64 W C 0.866 177.362 176.519 -0.038 0.000 1.162 64 W CA -2.147 55.154 57.345 -0.073 0.000 1.232 64 W CB -0.013 29.400 29.460 -0.077 0.000 1.235 64 W HN 0.375 nan 8.180 nan 0.000 0.479 65 K N 3.947 124.471 120.400 0.206 0.000 2.519 65 K HA 0.024 4.344 4.320 -0.000 0.000 0.196 65 K C 0.118 176.814 176.600 0.159 0.000 1.041 65 K CA 0.557 56.931 56.287 0.145 0.000 0.954 65 K CB -0.140 32.416 32.500 0.093 0.000 0.774 65 K HN 0.710 nan 8.250 nan 0.000 0.480 66 L N -1.027 120.262 121.223 0.110 0.000 0.586 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.356 66 L C 0.029 177.059 176.870 0.267 0.000 0.928 66 L CA 0.043 54.985 54.840 0.169 0.000 1.223 66 L CB -0.876 41.268 42.059 0.142 0.000 0.017 66 L HN 0.219 nan 8.230 nan 0.000 0.091 67 E N 1.033 121.368 120.200 0.225 0.000 2.478 67 E HA 0.348 4.698 4.350 -0.000 0.000 0.262 67 E C 1.229 177.815 176.600 -0.023 0.000 1.243 67 E CA 1.395 57.803 56.400 0.014 0.000 1.039 67 E CB -0.001 29.674 29.700 -0.042 0.000 0.983 67 E HN 0.912 nan 8.360 nan 0.000 0.479 68 G N 1.489 110.219 108.800 -0.117 0.000 2.987 68 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.363 68 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.363 68 G C 0.056 174.946 174.900 -0.017 0.000 1.224 68 G CA 1.419 46.480 45.100 -0.066 0.000 1.042 68 G HN 0.875 nan 8.290 nan 0.000 0.644 69 E N -1.003 119.206 120.200 0.015 0.000 2.804 69 E HA 0.273 4.623 4.350 -0.000 0.000 0.340 69 E C 0.366 176.989 176.600 0.039 0.000 1.066 69 E CA -0.102 56.319 56.400 0.035 0.000 0.659 69 E CB -0.500 29.214 29.700 0.023 0.000 1.350 69 E HN 0.383 nan 8.360 nan 0.000 0.419 70 L N 2.550 123.832 121.223 0.097 0.000 2.515 70 L HA 0.261 4.601 4.340 -0.000 0.000 0.202 70 L C 2.283 179.212 176.870 0.099 0.000 1.056 70 L CA -0.021 54.900 54.840 0.136 0.000 0.847 70 L CB -0.245 41.959 42.059 0.242 0.000 1.131 70 L HN 0.360 nan 8.230 nan 0.000 0.484 71 R N 1.526 122.030 120.500 0.007 0.000 2.162 71 R HA -0.272 4.068 4.340 -0.000 0.000 0.245 71 R C 2.150 178.417 176.300 -0.055 0.000 1.129 71 R CA 2.396 58.415 56.100 -0.135 0.000 0.940 71 R CB -0.899 29.160 30.300 -0.402 0.000 0.875 71 R HN 0.356 nan 8.270 nan 0.000 0.437 72 A N -0.022 122.765 122.820 -0.054 0.000 1.948 72 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 72 A C 2.201 179.782 177.584 -0.004 0.000 1.177 72 A CA 2.034 54.053 52.037 -0.031 0.000 0.636 72 A CB -0.751 18.235 19.000 -0.025 0.000 0.815 72 A HN 0.703 nan 8.150 nan 0.000 0.449 73 E N -0.377 119.832 120.200 0.015 0.000 2.028 73 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 73 E C 1.920 178.540 176.600 0.033 0.000 0.984 73 E CA 1.247 57.663 56.400 0.027 0.000 0.800 73 E CB -0.148 29.576 29.700 0.040 0.000 0.758 73 E HN 0.291 nan 8.360 nan 0.000 0.448 74 V N 1.661 121.604 119.914 0.049 0.000 2.278 74 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 74 V C 2.508 178.622 176.094 0.033 0.000 1.062 74 V CA 2.139 64.472 62.300 0.055 0.000 1.038 74 V CB -0.947 30.929 31.823 0.088 0.000 0.646 74 V HN 0.471 nan 8.190 nan 0.000 0.447 75 A N -0.362 122.465 122.820 0.012 0.000 1.930 75 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 75 A C 2.419 180.005 177.584 0.003 0.000 1.175 75 A CA 1.821 53.854 52.037 -0.008 0.000 0.627 75 A CB -0.710 18.275 19.000 -0.026 0.000 0.815 75 A HN 0.591 nan 8.150 nan 0.000 0.443 76 A N 0.684 123.510 122.820 0.009 0.000 1.902 76 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 76 A C 1.938 179.536 177.584 0.024 0.000 1.181 76 A CA 1.739 53.784 52.037 0.013 0.000 0.623 76 A CB -0.631 18.377 19.000 0.013 0.000 0.818 76 A HN 0.584 nan 8.150 nan 0.000 0.443 77 N N 0.383 119.102 118.700 0.032 0.000 2.058 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 77 N C 1.755 177.299 175.510 0.056 0.000 1.037 77 N CA 1.754 54.829 53.050 0.042 0.000 0.848 77 N CB -0.543 37.973 38.487 0.048 0.000 1.021 77 N HN 0.568 nan 8.380 nan 0.000 0.422 78 I N 1.438 122.050 120.570 0.071 0.000 2.151 78 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 78 I C 2.525 178.695 176.117 0.088 0.000 1.080 78 I CA 1.131 62.502 61.300 0.118 0.000 1.339 78 I CB -0.286 37.747 38.000 0.055 0.000 1.039 78 I HN 0.073 nan 8.210 nan 0.000 0.409 79 K N 1.442 121.868 120.400 0.042 0.000 2.152 79 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 79 K C 2.163 178.782 176.600 0.032 0.000 1.048 79 K CA 1.491 57.795 56.287 0.029 0.000 0.933 79 K CB -0.321 32.187 32.500 0.013 0.000 0.721 79 K HN 0.274 nan 8.250 nan 0.000 0.447 80 R N 0.315 120.835 120.500 0.034 0.000 2.075 80 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 80 R C 2.375 178.692 176.300 0.029 0.000 1.126 80 R CA 0.998 57.114 56.100 0.027 0.000 0.963 80 R CB -0.221 30.095 30.300 0.026 0.000 0.858 80 R HN 0.134 nan 8.270 nan 0.000 0.435 81 L N 0.621 121.868 121.223 0.040 0.000 2.450 81 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 81 L C 2.123 179.008 176.870 0.026 0.000 1.149 81 L CA 0.667 55.523 54.840 0.028 0.000 0.816 81 L CB -0.140 41.938 42.059 0.031 0.000 0.932 81 L HN 0.297 nan 8.230 nan 0.000 0.449 82 M N 0.261 119.883 119.600 0.035 0.000 2.738 82 M HA 0.048 4.528 4.480 -0.000 0.000 0.295 82 M C 0.582 176.893 176.300 0.019 0.000 1.266 82 M CA 0.071 55.388 55.300 0.028 0.000 0.985 82 M CB -0.409 32.210 32.600 0.031 0.000 1.365 82 M HN 0.213 nan 8.290 nan 0.000 0.492 83 D N 1.340 121.750 120.400 0.017 0.000 2.188 83 D HA -0.086 4.554 4.640 -0.000 0.000 0.239 83 D C 1.511 177.818 176.300 0.013 0.000 1.059 83 D CA 0.709 54.718 54.000 0.014 0.000 0.931 83 D CB -0.207 40.602 40.800 0.014 0.000 1.011 83 D HN 0.315 nan 8.370 nan 0.000 0.424 84 I N -0.222 120.356 120.570 0.013 0.000 3.030 84 I HA 0.210 4.380 4.170 -0.000 0.000 0.270 84 I C 1.057 177.183 176.117 0.015 0.000 1.211 84 I CA 0.992 62.300 61.300 0.013 0.000 1.479 84 I CB -0.624 37.383 38.000 0.013 0.000 1.105 84 I HN 0.562 nan 8.210 nan 0.000 0.447 85 G N 2.438 111.247 108.800 0.015 0.000 2.970 85 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.249 85 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.249 85 G C 0.336 175.249 174.900 0.023 0.000 1.113 85 G CA -0.121 44.988 45.100 0.015 0.000 1.119 85 G HN 0.437 nan 8.290 nan 0.000 0.552 86 C N -0.432 118.880 119.300 0.021 0.000 2.769 86 C HA 0.656 5.116 4.460 -0.000 0.000 0.296 86 C C 1.890 176.919 174.990 0.065 0.000 1.538 86 C CA 0.016 59.061 59.018 0.044 0.000 2.178 86 C CB -0.023 27.738 27.740 0.034 0.000 2.077 86 C HN 0.878 nan 8.230 nan 0.000 0.648 87 Y N 1.243 121.522 120.300 -0.034 0.000 2.200 87 Y HA 0.004 4.554 4.550 0.000 0.000 0.290 87 Y C 2.799 178.657 175.900 -0.070 0.000 1.137 87 Y CA 1.983 60.059 58.100 -0.040 0.000 1.163 87 Y CB -0.451 37.988 38.460 -0.035 0.000 0.988 87 Y HN 0.614 nan 8.280 nan 0.000 0.518 88 R N -0.385 120.042 120.500 -0.122 0.000 2.096 88 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 88 R C 2.591 178.688 176.300 -0.338 0.000 1.127 88 R CA 1.039 56.962 56.100 -0.295 0.000 0.968 88 R CB -0.882 29.310 30.300 -0.180 0.000 0.861 88 R HN 0.512 nan 8.270 nan 0.000 0.440 89 G N 1.809 110.514 108.800 -0.159 0.000 2.480 89 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 89 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 89 G C 0.848 175.703 174.900 -0.075 0.000 1.200 89 G CA 0.603 45.657 45.100 -0.078 0.000 0.782 89 G HN 0.044 nan 8.290 nan 0.000 0.554 90 L N -1.909 119.248 121.223 -0.111 0.000 2.416 90 L HA 0.248 4.588 4.340 -0.000 0.000 0.212 90 L C 1.790 178.543 176.870 -0.196 0.000 1.200 90 L CA -0.582 54.194 54.840 -0.107 0.000 0.841 90 L CB 0.092 42.093 42.059 -0.096 0.000 1.299 90 L HN 0.195 nan 8.230 nan 0.000 0.538 91 R N -1.205 119.191 120.500 -0.173 0.000 4.021 91 R HA -0.272 4.068 4.340 -0.000 0.000 0.448 91 R C 1.230 177.530 176.300 0.000 0.000 0.916 91 R CA 2.124 58.117 56.100 -0.178 0.000 1.618 91 R CB -1.938 28.108 30.300 -0.423 0.000 2.271 91 R HN 0.809 nan 8.270 nan 0.000 0.507 92 H N -1.163 117.839 119.070 -0.114 0.000 2.788 92 H HA 0.218 4.774 4.556 -0.000 0.000 0.262 92 H C 1.575 176.871 175.328 -0.054 0.000 0.968 92 H CA 0.011 56.015 56.048 -0.073 0.000 1.218 92 H CB 0.553 30.277 29.762 -0.063 0.000 1.443 92 H HN -0.080 nan 8.280 nan 0.000 0.478 93 R N 0.712 121.255 120.500 0.071 0.000 2.119 93 R HA 0.051 4.391 4.340 -0.000 0.000 0.222 93 R C 1.686 177.991 176.300 0.008 0.000 1.088 93 R CA 0.814 56.929 56.100 0.024 0.000 0.984 93 R CB -0.011 30.296 30.300 0.012 0.000 0.884 93 R HN 0.227 nan 8.270 nan 0.000 0.447 94 R N -0.773 119.729 120.500 0.003 0.000 2.334 94 R HA 0.253 4.593 4.340 -0.000 0.000 0.216 94 R C 0.291 176.591 176.300 -0.001 0.000 0.905 94 R CA 0.523 56.621 56.100 -0.004 0.000 1.064 94 R CB 0.515 30.808 30.300 -0.012 0.000 1.046 94 R HN 0.197 nan 8.270 nan 0.000 0.508 95 G N 2.061 110.866 108.800 0.008 0.000 2.370 95 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.293 95 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.293 95 G C -0.330 174.575 174.900 0.009 0.000 0.992 95 G CA 0.239 45.342 45.100 0.004 0.000 1.247 95 G HN 0.167 nan 8.290 nan 0.000 0.505 96 L N 0.275 121.509 121.223 0.020 0.000 2.397 96 L HA 0.680 5.020 4.340 -0.000 0.000 0.251 96 L C -2.190 174.689 176.870 0.014 0.000 1.064 96 L CA -2.684 52.161 54.840 0.008 0.000 0.859 96 L CB 2.625 44.678 42.059 -0.008 0.000 1.468 96 L HN 0.005 nan 8.230 nan 0.000 0.411 97 P HA 0.111 nan 4.420 nan 0.000 0.281 97 P C -0.536 176.761 177.300 -0.006 0.000 1.286 97 P CA -0.128 62.981 63.100 0.014 0.000 0.772 97 P CB 1.157 32.871 31.700 0.022 0.000 0.862 98 V N 5.986 125.881 119.914 -0.031 0.000 2.224 98 V HA 0.256 4.376 4.120 -0.000 0.000 0.289 98 V C 1.217 177.300 176.094 -0.018 0.000 1.518 98 V CA 0.132 62.362 62.300 -0.116 0.000 1.533 98 V CB -1.127 30.514 31.823 -0.304 0.000 1.460 98 V HN 0.524 nan 8.190 nan 0.000 0.515 99 R N 1.611 122.130 120.500 0.031 0.000 2.617 99 R HA 0.337 4.677 4.340 -0.000 0.000 0.432 99 R C 0.817 177.154 176.300 0.062 0.000 1.018 99 R CA -0.100 56.028 56.100 0.047 0.000 1.077 99 R CB 1.459 31.777 30.300 0.030 0.000 1.394 99 R HN 0.648 nan 8.270 nan 0.000 0.608 100 G N 2.304 111.166 108.800 0.102 0.000 2.269 100 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 100 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 100 G C -0.411 174.522 174.900 0.055 0.000 0.761 100 G CA 0.322 45.474 45.100 0.087 0.000 1.141 100 G HN 0.388 nan 8.290 nan 0.000 0.319 101 Q N -0.547 119.286 119.800 0.055 0.000 2.501 101 Q HA 0.618 4.958 4.340 -0.000 0.000 0.288 101 Q C 0.066 176.086 176.000 0.034 0.000 1.051 101 Q CA -1.395 54.430 55.803 0.037 0.000 0.788 101 Q CB 1.472 30.229 28.738 0.031 0.000 1.469 101 Q HN 0.341 nan 8.270 nan 0.000 0.416 102 R N 1.140 121.655 120.500 0.025 0.000 2.345 102 R HA 0.068 4.408 4.340 -0.000 0.000 0.331 102 R C 0.716 177.028 176.300 0.021 0.000 1.067 102 R CA 0.648 56.761 56.100 0.021 0.000 0.962 102 R CB -0.178 30.131 30.300 0.015 0.000 0.987 102 R HN 0.838 nan 8.270 nan 0.000 0.451 103 T N 0.363 114.932 114.554 0.024 0.000 3.065 103 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 103 T C 1.597 176.307 174.700 0.017 0.000 1.099 103 T CA 0.090 62.203 62.100 0.022 0.000 1.063 103 T CB -0.113 68.771 68.868 0.027 0.000 0.948 103 T HN 0.575 nan 8.240 nan 0.000 0.506 104 R N 1.794 122.304 120.500 0.016 0.000 2.200 104 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 104 R C 1.102 177.408 176.300 0.010 0.000 1.127 104 R CA 1.687 57.795 56.100 0.013 0.000 0.989 104 R CB -0.218 30.089 30.300 0.011 0.000 0.869 104 R HN 0.705 nan 8.270 nan 0.000 0.459 105 T N -3.244 111.316 114.554 0.010 0.000 2.565 105 T HA 0.156 4.506 4.350 -0.000 0.000 0.253 105 T C -0.769 173.936 174.700 0.008 0.000 0.868 105 T CA -0.897 61.208 62.100 0.008 0.000 1.213 105 T CB -0.006 68.866 68.868 0.007 0.000 1.518 105 T HN 0.126 nan 8.240 nan 0.000 0.474 106 N N 1.668 120.372 118.700 0.007 0.000 1.548 106 N HA 0.110 4.850 4.740 -0.000 0.000 0.363 106 N C 0.423 175.938 175.510 0.008 0.000 1.241 106 N CA 1.062 54.116 53.050 0.007 0.000 0.777 106 N CB -0.045 38.446 38.487 0.006 0.000 0.997 106 N HN 1.118 nan 8.380 nan 0.000 0.526 107 A N 2.100 124.924 122.820 0.007 0.000 2.383 107 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 107 A C 1.266 178.854 177.584 0.006 0.000 2.814 107 A CA -0.381 51.662 52.037 0.009 0.000 1.533 107 A CB 0.001 19.007 19.000 0.011 0.000 0.389 107 A HN 0.413 nan 8.150 nan 0.000 0.541 108 R N 0.596 121.099 120.500 0.004 0.000 2.261 108 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 108 R C 1.865 178.166 176.300 0.001 0.000 1.141 108 R CA 2.090 58.191 56.100 0.002 0.000 1.001 108 R CB -1.061 29.240 30.300 0.001 0.000 0.866 108 R HN 0.574 nan 8.270 nan 0.000 0.468 109 T N 0.092 114.648 114.554 0.002 0.000 2.595 109 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 109 T C 1.332 176.032 174.700 0.000 0.000 1.058 109 T CA 1.247 63.348 62.100 0.002 0.000 1.166 109 T CB -0.088 68.782 68.868 0.004 0.000 0.863 109 T HN 0.214 nan 8.240 nan 0.000 0.415 110 R N 1.228 121.730 120.500 0.004 0.000 2.752 110 R HA 0.255 4.595 4.340 -0.000 0.000 0.279 110 R C -0.164 176.137 176.300 0.001 0.000 1.212 110 R CA 0.106 56.207 56.100 0.002 0.000 1.169 110 R CB 0.206 30.512 30.300 0.011 0.000 1.286 110 R HN 0.166 nan 8.270 nan 0.000 0.564 111 K N 0.033 120.432 120.400 -0.000 0.000 2.579 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.250 111 K C -0.664 175.934 176.600 -0.003 0.000 0.952 111 K CA -0.394 55.893 56.287 -0.001 0.000 0.857 111 K CB 2.069 34.571 32.500 0.002 0.000 1.123 111 K HN 0.135 nan 8.250 nan 0.000 0.433 112 G N 5.917 114.714 108.800 -0.005 0.000 2.571 112 G HA2 0.368 4.328 3.960 -0.000 0.000 0.327 112 G HA3 0.368 4.328 3.960 -0.000 0.000 0.327 112 G C -2.341 172.557 174.900 -0.004 0.000 1.008 112 G CA -1.004 44.093 45.100 -0.006 0.000 1.136 112 G HN 0.506 nan 8.290 nan 0.000 0.444 113 P HA -0.183 nan 4.420 nan 0.000 0.295 113 P C -0.894 176.405 177.300 -0.002 0.000 1.932 113 P CA 0.221 63.319 63.100 -0.003 0.000 1.707 113 P CB 0.376 32.074 31.700 -0.004 0.000 0.284 114 R N 1.495 121.994 120.500 -0.001 0.000 2.474 114 R HA 0.490 4.830 4.340 -0.000 0.000 0.295 114 R C 0.149 176.448 176.300 -0.001 0.000 0.980 114 R CA -0.909 55.191 56.100 -0.000 0.000 0.934 114 R CB 0.952 31.252 30.300 0.000 0.000 1.101 114 R HN 0.256 nan 8.270 nan 0.000 0.469 115 K N 1.278 121.678 120.400 -0.000 0.000 2.432 115 K HA 0.145 4.465 4.320 -0.000 0.000 0.226 115 K C 0.039 176.639 176.600 0.000 0.000 1.057 115 K CA -0.122 56.165 56.287 -0.000 0.000 1.034 115 K CB 1.204 33.704 32.500 -0.001 0.000 1.561 115 K HN 0.489 nan 8.250 nan 0.000 0.492 116 T N -0.028 114.526 114.554 0.000 0.000 3.154 116 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 116 T C 0.703 175.404 174.700 0.001 0.000 1.193 116 T CA 0.408 62.508 62.100 0.000 0.000 1.056 116 T CB -0.497 68.371 68.868 0.000 0.000 0.848 116 T HN 0.190 nan 8.240 nan 0.000 0.584 117 V N 2.121 122.035 119.914 0.001 0.000 2.797 117 V HA 0.149 4.269 4.120 -0.000 0.000 0.264 117 V C 0.767 176.862 176.094 0.001 0.000 0.949 117 V CA 0.191 62.492 62.300 0.001 0.000 1.166 117 V CB -1.919 29.904 31.823 0.001 0.000 0.901 117 V HN 0.612 nan 8.190 nan 0.000 0.464 118 A N 3.734 126.554 122.820 0.001 0.000 2.443 118 A HA 1.052 5.372 4.320 -0.000 0.000 0.278 118 A C 0.309 177.894 177.584 0.001 0.000 1.252 118 A CA -0.388 51.650 52.037 0.001 0.000 0.816 118 A CB 2.158 21.159 19.000 0.001 0.000 1.369 118 A HN 1.694 nan 8.150 nan 0.000 0.446 119 G N 0.458 109.259 108.800 0.002 0.000 2.145 119 G HA2 0.389 4.349 3.960 -0.000 0.000 0.174 119 G HA3 0.389 4.349 3.960 -0.000 0.000 0.174 119 G C -1.085 173.816 174.900 0.001 0.000 1.726 119 G CA -0.399 44.702 45.100 0.001 0.000 1.080 119 G HN 0.634 nan 8.290 nan 0.000 0.606 120 K N 0.564 120.965 120.400 0.001 0.000 2.238 120 K HA 0.852 5.172 4.320 -0.000 0.000 0.239 120 K C -0.362 176.239 176.600 0.001 0.000 0.987 120 K CA -0.436 55.852 56.287 0.001 0.000 0.857 120 K CB 1.732 34.233 32.500 0.002 0.000 1.154 120 K HN 0.360 nan 8.250 nan 0.000 0.439 121 K N 0.805 121.206 120.400 0.001 0.000 2.409 121 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 121 K C 0.049 176.650 176.600 0.001 0.000 1.036 121 K CA -0.724 55.563 56.287 0.001 0.000 0.871 121 K CB 1.344 33.845 32.500 0.001 0.000 1.374 121 K HN 0.258 nan 8.250 nan 0.000 0.459 122 K N -0.445 119.956 120.400 0.001 0.000 2.558 122 K HA 0.431 4.751 4.320 -0.000 0.000 0.215 122 K C -1.063 175.537 176.600 0.001 0.000 1.298 122 K CA 0.135 56.423 56.287 0.001 0.000 1.008 122 K CB 1.924 34.424 32.500 0.001 0.000 1.073 122 K HN 0.592 nan 8.250 nan 0.000 0.606 123 A N 2.041 124.862 122.820 0.001 0.000 2.392 123 A HA 0.402 4.722 4.320 -0.000 0.000 0.289 123 A C -2.474 175.110 177.584 0.000 0.000 1.309 123 A CA -0.784 51.254 52.037 0.001 0.000 0.920 123 A CB 0.013 19.014 19.000 0.001 0.000 1.395 123 A HN -0.012 nan 8.150 nan 0.000 0.511 124 P HA 0.239 nan 4.420 nan 0.000 0.214 124 P C 0.498 177.798 177.300 0.000 0.000 1.110 124 P CA -0.117 62.984 63.100 0.000 0.000 0.659 124 P CB 0.147 31.848 31.700 0.000 0.000 0.803 125 R N 0.857 121.358 120.500 0.000 0.000 3.247 125 R HA 0.468 4.808 4.340 -0.000 0.000 0.212 125 R C -0.299 176.001 176.300 0.000 0.000 1.604 125 R CA 0.295 56.395 56.100 0.000 0.000 1.279 125 R CB -1.331 28.969 30.300 0.000 0.000 1.277 125 R HN 0.291 nan 8.270 nan 0.000 0.669 126 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 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543