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 3pys_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTV 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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 R N 1.089 121.601 120.500 0.021 0.000 2.808 3 R HA 0.103 4.443 4.340 -0.000 0.000 0.248 3 R C 0.773 177.092 176.300 0.031 0.000 1.539 3 R CA -0.224 55.890 56.100 0.024 0.000 1.071 3 R CB -0.600 29.712 30.300 0.019 0.000 1.172 3 R HN 0.550 nan 8.270 nan 0.000 0.579 4 I N 1.689 122.283 120.570 0.040 0.000 2.054 4 I HA -0.175 3.995 4.170 -0.000 0.000 0.231 4 I C 1.599 177.745 176.117 0.049 0.000 1.052 4 I CA 1.211 62.540 61.300 0.047 0.000 1.320 4 I CB -1.172 36.864 38.000 0.060 0.000 1.063 4 I HN 0.401 nan 8.210 nan 0.000 0.393 5 A N 0.406 123.261 122.820 0.059 0.000 3.033 5 A HA 0.471 4.791 4.320 -0.000 0.000 0.250 5 A C 1.561 179.174 177.584 0.049 0.000 1.633 5 A CA 0.569 52.643 52.037 0.062 0.000 1.290 5 A CB -1.236 17.815 19.000 0.085 0.000 1.048 5 A HN 0.823 nan 8.150 nan 0.000 0.648 6 G N -1.488 107.335 108.800 0.037 0.000 2.507 6 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.240 6 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.240 6 G C 0.951 175.865 174.900 0.023 0.000 1.119 6 G CA 1.039 46.155 45.100 0.028 0.000 0.664 6 G HN 1.119 nan 8.290 nan 0.000 0.516 7 V N 0.136 120.066 119.914 0.027 0.000 3.161 7 V HA 0.248 4.368 4.120 -0.000 0.000 0.228 7 V C 0.901 177.011 176.094 0.027 0.000 1.415 7 V CA 0.769 63.082 62.300 0.021 0.000 1.285 7 V CB 0.512 32.343 31.823 0.014 0.000 1.100 7 V HN 0.429 nan 8.190 nan 0.000 0.478 8 E N 1.392 121.616 120.200 0.040 0.000 2.384 8 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 8 E C -0.841 175.784 176.600 0.042 0.000 1.012 8 E CA 0.397 56.826 56.400 0.049 0.000 0.901 8 E CB 0.784 30.531 29.700 0.079 0.000 0.967 8 E HN 0.406 nan 8.360 nan 0.000 0.435 9 I N 4.850 125.438 120.570 0.030 0.000 2.698 9 I HA 0.157 4.327 4.170 -0.000 0.000 0.276 9 I C -2.059 174.064 176.117 0.010 0.000 1.166 9 I CA -1.700 59.612 61.300 0.021 0.000 1.101 9 I CB 1.179 39.185 38.000 0.010 0.000 1.305 9 I HN 0.273 nan 8.210 nan 0.000 0.526 10 P HA 0.221 nan 4.420 nan 0.000 0.226 10 P C 0.050 177.354 177.300 0.008 0.000 1.783 10 P CA -0.050 63.061 63.100 0.017 0.000 0.980 10 P CB -0.044 31.701 31.700 0.075 0.000 1.967 11 R N 0.869 121.362 120.500 -0.011 0.000 2.571 11 R HA 0.204 4.544 4.340 -0.000 0.000 0.259 11 R C 0.796 177.087 176.300 -0.015 0.000 1.226 11 R CA -0.793 55.303 56.100 -0.006 0.000 1.157 11 R CB 0.042 30.337 30.300 -0.008 0.000 1.220 11 R HN 0.133 nan 8.270 nan 0.000 0.605 12 N N 1.247 119.943 118.700 -0.006 0.000 2.698 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.258 12 N C -0.835 174.671 175.510 -0.007 0.000 0.978 12 N CA 1.357 54.403 53.050 -0.007 0.000 0.777 12 N CB -0.581 37.897 38.487 -0.014 0.000 0.907 12 N HN 0.444 nan 8.380 nan 0.000 0.543 13 K N -0.656 119.749 120.400 0.009 0.000 2.685 13 K HA 0.216 4.536 4.320 -0.000 0.000 0.290 13 K C -0.734 175.893 176.600 0.046 0.000 1.018 13 K CA -0.815 55.486 56.287 0.024 0.000 0.860 13 K CB 1.299 33.809 32.500 0.016 0.000 1.498 13 K HN -0.089 nan 8.250 nan 0.000 0.390 14 R N 1.348 121.883 120.500 0.059 0.000 2.538 14 R HA -0.060 4.280 4.340 -0.000 0.000 0.273 14 R C 1.406 177.747 176.300 0.069 0.000 0.967 14 R CA 0.729 56.865 56.100 0.060 0.000 1.101 14 R CB -0.082 30.256 30.300 0.064 0.000 0.908 14 R HN 0.592 nan 8.270 nan 0.000 0.411 15 V N 0.497 120.446 119.914 0.057 0.000 2.407 15 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 15 V C 1.849 177.987 176.094 0.072 0.000 1.055 15 V CA 2.100 64.436 62.300 0.061 0.000 1.049 15 V CB -0.518 31.335 31.823 0.050 0.000 0.662 15 V HN 0.746 nan 8.190 nan 0.000 0.455 16 D N 1.015 121.454 120.400 0.065 0.000 2.103 16 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 16 D C 2.094 178.433 176.300 0.065 0.000 0.978 16 D CA 1.750 55.788 54.000 0.063 0.000 0.829 16 D CB -0.690 40.138 40.800 0.048 0.000 0.981 16 D HN 0.444 nan 8.370 nan 0.000 0.464 17 V N 1.580 121.540 119.914 0.077 0.000 2.453 17 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 17 V C 2.931 179.138 176.094 0.189 0.000 1.048 17 V CA 1.447 63.800 62.300 0.089 0.000 1.049 17 V CB -0.900 31.000 31.823 0.129 0.000 0.672 17 V HN 0.340 nan 8.190 nan 0.000 0.457 18 A N 0.164 123.111 122.820 0.212 0.000 1.917 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 18 A C 2.157 179.879 177.584 0.229 0.000 1.182 18 A CA 1.680 53.870 52.037 0.254 0.000 0.633 18 A CB -0.523 18.557 19.000 0.133 0.000 0.819 18 A HN 0.396 nan 8.150 nan 0.000 0.448 19 L N -0.090 121.219 121.223 0.144 0.000 2.201 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 19 L C 2.576 179.495 176.870 0.082 0.000 1.105 19 L CA 2.233 57.143 54.840 0.117 0.000 0.775 19 L CB -1.942 40.180 42.059 0.106 0.000 0.913 19 L HN 0.416 nan 8.230 nan 0.000 0.440 20 T N -1.306 113.264 114.554 0.026 0.000 2.746 20 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 20 T C 1.798 176.433 174.700 -0.108 0.000 1.039 20 T CA 1.234 63.278 62.100 -0.094 0.000 1.142 20 T CB -0.408 68.333 68.868 -0.211 0.000 0.866 20 T HN 0.232 nan 8.240 nan 0.000 0.444 21 Y N 1.050 121.360 120.300 0.017 0.000 2.333 21 Y HA 0.000 4.550 4.550 -0.000 0.000 0.290 21 Y C 1.042 176.970 175.900 0.047 0.000 1.144 21 Y CA -0.172 57.945 58.100 0.028 0.000 1.228 21 Y CB -0.418 38.061 38.460 0.032 0.000 0.985 21 Y HN 0.146 nan 8.280 nan 0.000 0.542 22 I N 0.721 121.401 120.570 0.182 0.000 2.683 22 I HA -0.223 3.947 4.170 -0.000 0.000 0.286 22 I C 0.204 176.394 176.117 0.122 0.000 1.175 22 I CA -0.541 60.850 61.300 0.152 0.000 1.429 22 I CB -0.931 37.145 38.000 0.127 0.000 1.371 22 I HN 0.100 nan 8.210 nan 0.000 0.569 23 Y N 5.165 125.495 120.300 0.049 0.000 2.544 23 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 23 Y C 1.341 177.246 175.900 0.008 0.000 1.136 23 Y CA 1.330 59.443 58.100 0.022 0.000 1.417 23 Y CB 0.651 39.124 38.460 0.023 0.000 1.229 23 Y HN 0.871 nan 8.280 nan 0.000 0.532 24 G N 4.968 113.549 108.800 -0.365 0.000 2.195 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 24 G C -0.475 174.307 174.900 -0.195 0.000 0.984 24 G CA 0.056 45.027 45.100 -0.215 0.000 0.633 24 G HN 0.506 nan 8.290 nan 0.000 0.525 25 I N 1.830 122.317 120.570 -0.138 0.000 2.439 25 I HA 0.577 4.747 4.170 -0.000 0.000 0.283 25 I C 1.096 177.140 176.117 -0.122 0.000 1.023 25 I CA -0.334 60.907 61.300 -0.097 0.000 1.100 25 I CB 0.516 38.544 38.000 0.047 0.000 1.238 25 I HN 0.143 nan 8.210 nan 0.000 0.445 26 G N 4.699 113.402 108.800 -0.162 0.000 2.714 26 G HA2 0.225 4.185 3.960 -0.000 0.000 0.197 26 G HA3 0.225 4.185 3.960 -0.000 0.000 0.197 26 G C 0.739 175.579 174.900 -0.101 0.000 1.449 26 G CA 0.047 45.056 45.100 -0.150 0.000 1.065 26 G HN 0.498 nan 8.290 nan 0.000 0.575 27 K N -0.726 119.617 120.400 -0.095 0.000 2.098 27 K HA 0.240 4.560 4.320 -0.000 0.000 0.203 27 K C 2.504 179.087 176.600 -0.028 0.000 1.051 27 K CA 1.632 57.883 56.287 -0.060 0.000 0.957 27 K CB -0.580 31.882 32.500 -0.063 0.000 0.738 27 K HN 0.326 nan 8.250 nan 0.000 0.447 28 A N 1.084 123.878 122.820 -0.044 0.000 1.855 28 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 28 A C 2.022 179.624 177.584 0.030 0.000 1.191 28 A CA 1.394 53.421 52.037 -0.017 0.000 0.613 28 A CB -0.502 18.471 19.000 -0.046 0.000 0.829 28 A HN 0.321 nan 8.150 nan 0.000 0.442 29 R N -0.298 120.189 120.500 -0.021 0.000 2.303 29 R HA -0.071 4.269 4.340 -0.000 0.000 0.225 29 R C 2.105 178.558 176.300 0.255 0.000 1.114 29 R CA 0.830 56.999 56.100 0.114 0.000 1.007 29 R CB -0.359 29.804 30.300 -0.228 0.000 0.861 29 R HN 0.551 nan 8.270 nan 0.000 0.471 30 A N 1.363 124.257 122.820 0.123 0.000 1.903 30 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 30 A C 1.706 179.358 177.584 0.115 0.000 1.185 30 A CA 0.782 52.888 52.037 0.115 0.000 0.628 30 A CB 0.008 19.043 19.000 0.059 0.000 0.830 30 A HN 0.139 nan 8.150 nan 0.000 0.446 31 K N 0.125 120.580 120.400 0.092 0.000 2.515 31 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 31 K C 1.780 178.449 176.600 0.115 0.000 1.038 31 K CA 0.899 57.236 56.287 0.084 0.000 0.967 31 K CB 0.119 32.654 32.500 0.058 0.000 0.780 31 K HN 0.543 nan 8.250 nan 0.000 0.483 32 E N 1.168 121.470 120.200 0.171 0.000 2.086 32 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 32 E C 1.819 178.550 176.600 0.219 0.000 0.975 32 E CA 0.879 57.409 56.400 0.215 0.000 0.813 32 E CB 0.088 30.015 29.700 0.379 0.000 0.768 32 E HN 0.249 nan 8.360 nan 0.000 0.457 33 A N 1.142 124.101 122.820 0.232 0.000 2.067 33 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 33 A C 2.312 180.015 177.584 0.198 0.000 1.158 33 A CA 0.648 52.887 52.037 0.336 0.000 0.661 33 A CB -0.401 18.751 19.000 0.254 0.000 0.801 33 A HN 0.253 nan 8.150 nan 0.000 0.452 34 L N -0.926 120.374 121.223 0.127 0.000 2.023 34 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 34 L C 2.456 179.349 176.870 0.038 0.000 1.073 34 L CA 1.583 56.464 54.840 0.069 0.000 0.745 34 L CB -0.589 41.507 42.059 0.062 0.000 0.900 34 L HN 0.400 nan 8.230 nan 0.000 0.435 35 E N -0.261 119.968 120.200 0.049 0.000 2.208 35 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 35 E C 1.541 178.141 176.600 -0.000 0.000 0.988 35 E CA 0.499 56.914 56.400 0.026 0.000 0.828 35 E CB 0.151 29.875 29.700 0.040 0.000 0.763 35 E HN 0.139 nan 8.360 nan 0.000 0.478 36 K N 0.424 120.823 120.400 -0.002 0.000 2.417 36 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 36 K C 1.075 177.526 176.600 -0.248 0.000 1.023 36 K CA 0.695 56.925 56.287 -0.095 0.000 1.122 36 K CB 0.747 33.228 32.500 -0.033 0.000 0.850 36 K HN 0.220 nan 8.250 nan 0.000 0.521 37 T N -5.204 109.254 114.554 -0.159 0.000 3.328 37 T HA 0.186 4.536 4.350 -0.000 0.000 0.305 37 T C 1.069 175.720 174.700 -0.080 0.000 0.939 37 T CA 0.318 62.318 62.100 -0.167 0.000 0.950 37 T CB 0.413 69.173 68.868 -0.179 0.000 1.182 37 T HN 0.142 nan 8.240 nan 0.000 0.545 38 G N 2.370 111.138 108.800 -0.052 0.000 2.244 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.274 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.274 38 G C 0.164 175.054 174.900 -0.016 0.000 1.002 38 G CA 0.337 45.420 45.100 -0.029 0.000 0.740 38 G HN 0.633 nan 8.290 nan 0.000 0.516 39 I N 0.613 121.177 120.570 -0.009 0.000 2.556 39 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 39 I C 0.785 176.910 176.117 0.012 0.000 1.114 39 I CA -1.024 60.278 61.300 0.003 0.000 1.418 39 I CB 0.555 38.563 38.000 0.014 0.000 1.394 39 I HN 0.128 nan 8.210 nan 0.000 0.552 40 N N 9.039 127.746 118.700 0.011 0.000 2.475 40 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 40 N C -1.780 173.743 175.510 0.021 0.000 1.169 40 N CA -1.307 51.752 53.050 0.014 0.000 0.947 40 N CB 1.001 39.495 38.487 0.011 0.000 1.061 40 N HN 0.260 nan 8.380 nan 0.000 0.466 41 P HA -0.015 nan 4.420 nan 0.000 0.226 41 P C 0.430 177.747 177.300 0.028 0.000 1.153 41 P CA 0.672 63.790 63.100 0.030 0.000 0.777 41 P CB 0.223 31.940 31.700 0.029 0.000 0.794 42 A N -0.232 122.601 122.820 0.023 0.000 1.841 42 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 42 A C 1.393 178.990 177.584 0.022 0.000 1.195 42 A CA 1.682 53.732 52.037 0.021 0.000 0.611 42 A CB -1.879 17.131 19.000 0.016 0.000 0.835 42 A HN 0.307 nan 8.150 nan 0.000 0.443 43 T N -1.411 113.155 114.554 0.020 0.000 2.663 43 T HA 0.345 4.695 4.350 -0.000 0.000 0.325 43 T C 0.603 175.317 174.700 0.023 0.000 1.059 43 T CA -0.333 61.778 62.100 0.019 0.000 1.039 43 T CB 0.452 69.329 68.868 0.015 0.000 0.996 43 T HN 0.359 nan 8.240 nan 0.000 0.539 44 R N 0.083 120.596 120.500 0.021 0.000 2.751 44 R HA 0.572 4.912 4.340 -0.000 0.000 0.217 44 R C 1.370 177.684 176.300 0.023 0.000 1.436 44 R CA -0.775 55.339 56.100 0.023 0.000 1.006 44 R CB -0.328 29.982 30.300 0.018 0.000 2.065 44 R HN 0.522 nan 8.270 nan 0.000 0.525 45 V N 0.997 120.924 119.914 0.021 0.000 3.604 45 V HA 0.031 4.151 4.120 -0.000 0.000 0.277 45 V C 1.641 177.744 176.094 0.014 0.000 1.399 45 V CA 0.461 62.773 62.300 0.020 0.000 1.034 45 V CB -0.157 31.679 31.823 0.022 0.000 0.824 45 V HN 0.660 nan 8.190 nan 0.000 0.439 46 K N 1.745 122.151 120.400 0.011 0.000 2.444 46 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 46 K C -0.065 176.539 176.600 0.008 0.000 1.024 46 K CA 1.154 57.445 56.287 0.008 0.000 1.077 46 K CB 0.022 32.526 32.500 0.005 0.000 0.833 46 K HN 0.582 nan 8.250 nan 0.000 0.517 47 D N 1.093 121.499 120.400 0.009 0.000 3.216 47 D HA 0.123 4.763 4.640 -0.000 0.000 0.348 47 D C -0.291 176.014 176.300 0.009 0.000 1.407 47 D CA -0.615 53.389 54.000 0.008 0.000 0.744 47 D CB -0.184 40.621 40.800 0.007 0.000 1.264 47 D HN 0.307 nan 8.370 nan 0.000 0.543 48 L N -2.084 119.145 121.223 0.010 0.000 2.334 48 L HA 0.825 5.165 4.340 -0.000 0.000 0.273 48 L C -0.279 176.596 176.870 0.008 0.000 1.013 48 L CA -0.719 54.127 54.840 0.010 0.000 0.816 48 L CB 1.902 43.970 42.059 0.015 0.000 1.278 48 L HN -0.185 nan 8.230 nan 0.000 0.431 49 T N 1.330 115.888 114.554 0.006 0.000 2.937 49 T HA 0.028 4.378 4.350 -0.000 0.000 0.316 49 T C 0.968 175.671 174.700 0.005 0.000 1.079 49 T CA 0.126 62.228 62.100 0.003 0.000 1.131 49 T CB 0.901 69.769 68.868 0.000 0.000 1.000 49 T HN 0.812 nan 8.240 nan 0.000 0.549 50 E N 1.652 121.854 120.200 0.004 0.000 2.106 50 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 50 E C 2.395 178.998 176.600 0.004 0.000 0.984 50 E CA 1.024 57.427 56.400 0.005 0.000 0.806 50 E CB -0.369 29.333 29.700 0.004 0.000 0.750 50 E HN 0.702 nan 8.360 nan 0.000 0.458 51 A N 1.349 124.169 122.820 0.000 0.000 1.917 51 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 51 A C 1.964 179.546 177.584 -0.002 0.000 1.182 51 A CA 1.981 54.017 52.037 -0.003 0.000 0.633 51 A CB -0.515 18.480 19.000 -0.008 0.000 0.819 51 A HN 0.214 nan 8.150 nan 0.000 0.448 52 E N -0.627 119.573 120.200 -0.000 0.000 2.216 52 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 52 E C 1.700 178.310 176.600 0.016 0.000 0.988 52 E CA 0.768 57.170 56.400 0.004 0.000 0.834 52 E CB -0.122 29.581 29.700 0.004 0.000 0.772 52 E HN 0.363 nan 8.360 nan 0.000 0.479 53 V N 0.463 120.387 119.914 0.016 0.000 2.828 53 V HA -0.177 3.943 4.120 -0.000 0.000 0.260 53 V C 1.639 177.746 176.094 0.023 0.000 1.101 53 V CA 1.183 63.495 62.300 0.021 0.000 1.123 53 V CB -0.148 31.684 31.823 0.016 0.000 0.704 53 V HN 0.164 nan 8.190 nan 0.000 0.493 54 V N -1.210 118.715 119.914 0.019 0.000 3.359 54 V HA 0.092 4.212 4.120 -0.000 0.000 0.245 54 V C 2.233 178.341 176.094 0.023 0.000 1.247 54 V CA 0.813 63.126 62.300 0.020 0.000 1.145 54 V CB -0.028 31.802 31.823 0.012 0.000 0.906 54 V HN 0.412 nan 8.190 nan 0.000 0.464 55 R N 0.570 121.078 120.500 0.012 0.000 2.070 55 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 55 R C 2.314 178.628 176.300 0.024 0.000 1.138 55 R CA 1.624 57.723 56.100 -0.002 0.000 0.936 55 R CB -0.298 29.986 30.300 -0.025 0.000 0.839 55 R HN 0.384 nan 8.270 nan 0.000 0.429 56 L N 1.344 122.592 121.223 0.042 0.000 2.156 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 56 L C 2.583 179.536 176.870 0.138 0.000 1.095 56 L CA 1.436 56.339 54.840 0.104 0.000 0.770 56 L CB -0.819 41.289 42.059 0.081 0.000 0.914 56 L HN 0.345 nan 8.230 nan 0.000 0.439 57 R N -0.062 120.488 120.500 0.084 0.000 2.092 57 R HA -0.206 4.134 4.340 -0.000 0.000 0.226 57 R C 2.056 178.392 176.300 0.059 0.000 1.140 57 R CA 1.474 57.613 56.100 0.065 0.000 0.910 57 R CB -0.422 29.907 30.300 0.047 0.000 0.822 57 R HN 0.188 nan 8.270 nan 0.000 0.433 58 E N 0.091 120.324 120.200 0.056 0.000 2.233 58 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 58 E C 1.655 178.290 176.600 0.059 0.000 1.004 58 E CA 1.124 57.550 56.400 0.044 0.000 0.819 58 E CB -0.418 29.305 29.700 0.037 0.000 0.738 58 E HN 0.379 nan 8.360 nan 0.000 0.478 59 Y N 1.066 121.324 120.300 -0.070 0.000 2.006 59 Y HA -0.269 4.281 4.550 -0.000 0.000 0.266 59 Y C 2.363 178.152 175.900 -0.186 0.000 1.133 59 Y CA 1.920 59.948 58.100 -0.120 0.000 1.098 59 Y CB -0.850 37.541 38.460 -0.116 0.000 0.969 59 Y HN -0.140 nan 8.280 nan 0.000 0.482 60 V N 1.127 120.799 119.914 -0.402 0.000 2.427 60 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 60 V C 2.399 178.333 176.094 -0.266 0.000 1.051 60 V CA 2.060 64.025 62.300 -0.557 0.000 1.048 60 V CB -0.872 30.809 31.823 -0.238 0.000 0.666 60 V HN 0.538 nan 8.190 nan 0.000 0.456 61 E N 0.892 121.033 120.200 -0.099 0.000 2.070 61 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 61 E C 2.000 178.577 176.600 -0.037 0.000 1.004 61 E CA 1.993 58.381 56.400 -0.021 0.000 0.805 61 E CB -0.153 29.552 29.700 0.007 0.000 0.744 61 E HN 0.606 nan 8.360 nan 0.000 0.451 62 N N -0.893 117.761 118.700 -0.078 0.000 2.392 62 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 62 N C 1.325 176.764 175.510 -0.119 0.000 1.066 62 N CA 1.046 54.059 53.050 -0.062 0.000 0.895 62 N CB 0.069 38.536 38.487 -0.032 0.000 0.988 62 N HN 0.068 nan 8.380 nan 0.000 0.457 63 T N -0.276 114.100 114.554 -0.296 0.000 2.614 63 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 63 T C 0.064 174.636 174.700 -0.213 0.000 1.055 63 T CA 1.756 63.587 62.100 -0.448 0.000 1.162 63 T CB -0.133 68.083 68.868 -1.087 0.000 0.863 63 T HN 0.457 nan 8.240 nan 0.000 0.414 64 W N 1.473 122.713 121.300 -0.101 0.000 3.029 64 W HA 0.622 5.282 4.660 -0.000 0.000 0.339 64 W C -1.301 175.191 176.519 -0.043 0.000 1.198 64 W CA -2.583 54.723 57.345 -0.065 0.000 1.148 64 W CB 0.250 29.667 29.460 -0.073 0.000 1.451 64 W HN -0.038 nan 8.180 nan 0.000 0.564 65 K N 2.591 123.147 120.400 0.260 0.000 2.524 65 K HA 0.396 4.716 4.320 -0.000 0.000 0.279 65 K C -0.156 176.519 176.600 0.125 0.000 0.993 65 K CA 0.166 56.537 56.287 0.140 0.000 1.030 65 K CB 0.250 32.792 32.500 0.069 0.000 0.891 65 K HN 0.890 nan 8.250 nan 0.000 0.488 66 L N -2.687 118.613 121.223 0.128 0.000 3.079 66 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 66 L C -0.964 175.998 176.870 0.153 0.000 1.026 66 L CA -1.273 53.646 54.840 0.133 0.000 0.963 66 L CB 1.155 43.306 42.059 0.154 0.000 1.526 66 L HN 0.858 nan 8.230 nan 0.000 0.397 67 E N -0.018 120.312 120.200 0.216 0.000 7.414 67 E HA -0.104 4.246 4.350 -0.000 0.000 0.232 67 E C 0.824 177.474 176.600 0.083 0.000 1.440 67 E CA 1.839 58.335 56.400 0.159 0.000 2.488 67 E CB -1.390 28.366 29.700 0.094 0.000 1.608 67 E HN 1.286 nan 8.360 nan 0.000 0.478 68 G N 0.389 109.181 108.800 -0.014 0.000 2.485 68 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 68 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 68 G C 1.078 175.968 174.900 -0.018 0.000 1.115 68 G CA 1.535 46.594 45.100 -0.068 0.000 0.751 68 G HN 0.601 nan 8.290 nan 0.000 0.567 69 E N 0.203 120.416 120.200 0.020 0.000 2.150 69 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 69 E C 2.392 179.020 176.600 0.046 0.000 0.985 69 E CA 0.677 57.094 56.400 0.029 0.000 0.814 69 E CB -0.404 29.318 29.700 0.037 0.000 0.752 69 E HN 0.480 nan 8.360 nan 0.000 0.466 70 L N 0.828 122.101 121.223 0.082 0.000 2.005 70 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 70 L C 2.947 179.884 176.870 0.113 0.000 1.072 70 L CA 1.381 56.286 54.840 0.108 0.000 0.744 70 L CB -0.165 41.997 42.059 0.172 0.000 0.895 70 L HN 0.025 nan 8.230 nan 0.000 0.433 71 R N -0.294 120.279 120.500 0.122 0.000 2.105 71 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 71 R C 2.293 178.607 176.300 0.023 0.000 1.135 71 R CA 1.510 57.651 56.100 0.068 0.000 0.967 71 R CB -0.442 29.783 30.300 -0.124 0.000 0.861 71 R HN 0.604 nan 8.270 nan 0.000 0.442 72 A N 0.533 123.357 122.820 0.007 0.000 1.917 72 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 72 A C 2.022 179.610 177.584 0.007 0.000 1.182 72 A CA 1.865 53.902 52.037 0.000 0.000 0.633 72 A CB -0.603 18.397 19.000 -0.001 0.000 0.819 72 A HN 0.546 nan 8.150 nan 0.000 0.448 73 E N -0.342 119.869 120.200 0.018 0.000 2.072 73 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 73 E C 1.916 178.521 176.600 0.009 0.000 0.985 73 E CA 1.311 57.718 56.400 0.012 0.000 0.801 73 E CB -0.158 29.553 29.700 0.018 0.000 0.750 73 E HN 0.312 nan 8.360 nan 0.000 0.452 74 V N 1.387 121.317 119.914 0.026 0.000 2.252 74 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 74 V C 2.470 178.564 176.094 0.001 0.000 1.056 74 V CA 2.132 64.447 62.300 0.025 0.000 1.022 74 V CB -0.852 31.012 31.823 0.068 0.000 0.641 74 V HN 0.479 nan 8.190 nan 0.000 0.445 75 A N -0.678 122.143 122.820 0.002 0.000 2.015 75 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 75 A C 2.332 179.899 177.584 -0.027 0.000 1.163 75 A CA 1.872 53.901 52.037 -0.013 0.000 0.646 75 A CB -0.553 18.441 19.000 -0.010 0.000 0.806 75 A HN 0.586 nan 8.150 nan 0.000 0.448 76 A N 0.393 123.201 122.820 -0.021 0.000 1.872 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 76 A C 1.823 179.385 177.584 -0.036 0.000 1.187 76 A CA 1.272 53.294 52.037 -0.024 0.000 0.614 76 A CB -0.593 18.399 19.000 -0.013 0.000 0.826 76 A HN 0.532 nan 8.150 nan 0.000 0.442 77 N N 0.217 118.894 118.700 -0.038 0.000 2.417 77 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 77 N C 1.556 177.015 175.510 -0.085 0.000 1.027 77 N CA 1.417 54.438 53.050 -0.048 0.000 0.891 77 N CB -0.317 38.147 38.487 -0.039 0.000 0.956 77 N HN 0.608 nan 8.380 nan 0.000 0.442 78 I N 1.339 121.842 120.570 -0.112 0.000 2.235 78 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 78 I C 1.922 177.970 176.117 -0.115 0.000 1.085 78 I CA 0.852 62.043 61.300 -0.181 0.000 1.378 78 I CB -0.204 37.668 38.000 -0.213 0.000 1.076 78 I HN -0.014 nan 8.210 nan 0.000 0.415 79 K N 0.859 121.215 120.400 -0.073 0.000 2.218 79 K HA -0.244 4.076 4.320 -0.000 0.000 0.205 79 K C 2.169 178.744 176.600 -0.040 0.000 1.046 79 K CA 1.405 57.664 56.287 -0.047 0.000 0.933 79 K CB -0.341 32.140 32.500 -0.032 0.000 0.728 79 K HN 0.268 nan 8.250 nan 0.000 0.454 80 R N 1.467 121.942 120.500 -0.043 0.000 2.057 80 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 80 R C 2.043 178.324 176.300 -0.032 0.000 1.136 80 R CA 1.008 57.090 56.100 -0.031 0.000 0.952 80 R CB -0.207 30.077 30.300 -0.027 0.000 0.848 80 R HN 0.111 nan 8.270 nan 0.000 0.430 81 L N 0.848 122.042 121.223 -0.047 0.000 2.549 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.230 81 L C 2.466 179.314 176.870 -0.036 0.000 1.162 81 L CA 0.679 55.495 54.840 -0.040 0.000 0.834 81 L CB -0.292 41.728 42.059 -0.064 0.000 0.947 81 L HN 0.448 nan 8.230 nan 0.000 0.452 82 M N 0.352 119.927 119.600 -0.041 0.000 2.398 82 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 82 M C 1.897 178.184 176.300 -0.021 0.000 1.125 82 M CA 1.512 56.793 55.300 -0.031 0.000 1.183 82 M CB -0.110 32.469 32.600 -0.035 0.000 1.322 82 M HN 0.266 nan 8.290 nan 0.000 0.467 83 D N 0.342 120.731 120.400 -0.019 0.000 2.351 83 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 83 D C 1.467 177.761 176.300 -0.011 0.000 0.968 83 D CA 1.115 55.106 54.000 -0.014 0.000 0.899 83 D CB -0.208 40.584 40.800 -0.012 0.000 0.907 83 D HN 0.487 nan 8.370 nan 0.000 0.514 84 I N -0.713 119.850 120.570 -0.010 0.000 4.338 84 I HA 0.293 4.463 4.170 -0.000 0.000 0.315 84 I C 1.092 177.205 176.117 -0.007 0.000 1.262 84 I CA 1.117 62.413 61.300 -0.006 0.000 1.298 84 I CB 0.800 38.799 38.000 -0.002 0.000 1.257 84 I HN 0.186 nan 8.210 nan 0.000 0.444 85 G N 1.800 110.594 108.800 -0.010 0.000 2.467 85 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.242 85 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.242 85 G C 0.337 175.231 174.900 -0.010 0.000 1.127 85 G CA -0.114 44.975 45.100 -0.020 0.000 0.924 85 G HN 0.748 nan 8.290 nan 0.000 0.499 86 C N -1.862 117.444 119.300 0.010 0.000 2.649 86 C HA 0.614 5.074 4.460 -0.000 0.000 0.377 86 C C 1.642 176.666 174.990 0.058 0.000 1.321 86 C CA -0.433 58.615 59.018 0.051 0.000 2.368 86 C CB 0.171 27.945 27.740 0.055 0.000 2.597 86 C HN 0.471 nan 8.230 nan 0.000 0.678 87 Y N 0.340 120.650 120.300 0.017 0.000 2.421 87 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 87 Y C 2.817 178.737 175.900 0.033 0.000 1.136 87 Y CA 1.755 59.867 58.100 0.021 0.000 1.255 87 Y CB -0.194 38.275 38.460 0.015 0.000 0.991 87 Y HN 0.703 nan 8.280 nan 0.000 0.552 88 R N -1.353 119.253 120.500 0.178 0.000 2.119 88 R HA -0.031 4.309 4.340 -0.000 0.000 0.222 88 R C 2.487 178.872 176.300 0.142 0.000 1.088 88 R CA 0.954 57.142 56.100 0.147 0.000 0.984 88 R CB -0.496 29.871 30.300 0.112 0.000 0.884 88 R HN 0.359 nan 8.270 nan 0.000 0.447 89 G N 0.657 109.504 108.800 0.078 0.000 2.395 89 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 89 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 89 G C 1.204 176.141 174.900 0.062 0.000 1.177 89 G CA 0.045 45.177 45.100 0.052 0.000 0.794 89 G HN 0.125 nan 8.290 nan 0.000 0.532 90 L N 0.747 121.965 121.223 -0.007 0.000 2.749 90 L HA 0.095 4.435 4.340 -0.000 0.000 0.245 90 L C 2.505 179.356 176.870 -0.032 0.000 1.156 90 L CA -0.090 54.721 54.840 -0.049 0.000 0.890 90 L CB -0.050 41.920 42.059 -0.147 0.000 1.036 90 L HN 0.090 nan 8.230 nan 0.000 0.441 91 R N -1.295 119.228 120.500 0.039 0.000 2.128 91 R HA 0.011 4.351 4.340 -0.000 0.000 0.211 91 R C 1.798 178.087 176.300 -0.018 0.000 1.067 91 R CA 0.783 56.891 56.100 0.013 0.000 1.010 91 R CB -0.407 29.910 30.300 0.027 0.000 0.922 91 R HN 0.375 nan 8.270 nan 0.000 0.457 92 H N 0.210 119.272 119.070 -0.013 0.000 2.495 92 H HA 0.085 4.641 4.556 -0.000 0.000 0.287 92 H C 1.950 177.270 175.328 -0.015 0.000 1.033 92 H CA 0.893 56.935 56.048 -0.009 0.000 1.307 92 H CB 0.163 29.922 29.762 -0.005 0.000 1.401 92 H HN -0.092 nan 8.280 nan 0.000 0.555 93 R N 0.579 121.132 120.500 0.089 0.000 2.092 93 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 93 R C 2.243 178.548 176.300 0.009 0.000 1.140 93 R CA 1.462 57.582 56.100 0.033 0.000 0.910 93 R CB -0.326 29.977 30.300 0.005 0.000 0.822 93 R HN 0.150 nan 8.270 nan 0.000 0.433 94 R N -0.753 119.741 120.500 -0.010 0.000 2.237 94 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 94 R C 0.345 176.631 176.300 -0.022 0.000 1.080 94 R CA 1.097 57.186 56.100 -0.018 0.000 0.995 94 R CB 0.004 30.288 30.300 -0.027 0.000 0.875 94 R HN 0.579 nan 8.270 nan 0.000 0.462 95 G N -0.028 108.754 108.800 -0.030 0.000 2.132 95 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.234 95 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.234 95 G C -0.004 174.848 174.900 -0.081 0.000 0.989 95 G CA 0.145 45.212 45.100 -0.056 0.000 0.676 95 G HN 0.195 nan 8.290 nan 0.000 0.522 96 L N 1.296 122.475 121.223 -0.073 0.000 2.479 96 L HA 0.442 4.782 4.340 -0.000 0.000 0.248 96 L C -1.016 175.796 176.870 -0.097 0.000 1.205 96 L CA -1.964 52.839 54.840 -0.063 0.000 0.817 96 L CB 0.231 42.270 42.059 -0.033 0.000 1.162 96 L HN -0.003 nan 8.230 nan 0.000 0.486 97 P HA 0.039 nan 4.420 nan 0.000 0.274 97 P C -0.033 177.244 177.300 -0.039 0.000 1.246 97 P CA -0.211 62.849 63.100 -0.066 0.000 0.795 97 P CB 1.095 32.776 31.700 -0.033 0.000 1.006 98 V N 1.053 120.950 119.914 -0.028 0.000 3.483 98 V HA 0.191 4.311 4.120 -0.000 0.000 0.301 98 V C 1.828 177.945 176.094 0.037 0.000 1.389 98 V CA 0.553 62.870 62.300 0.029 0.000 1.101 98 V CB -0.900 30.965 31.823 0.069 0.000 0.971 98 V HN 0.396 nan 8.190 nan 0.000 0.434 99 R N 1.028 121.539 120.500 0.018 0.000 2.317 99 R HA 0.343 4.683 4.340 -0.000 0.000 0.208 99 R C 1.687 177.996 176.300 0.015 0.000 0.914 99 R CA 0.621 56.730 56.100 0.015 0.000 1.060 99 R CB 0.016 30.319 30.300 0.004 0.000 1.015 99 R HN 0.485 nan 8.270 nan 0.000 0.498 100 G N 0.831 109.647 108.800 0.026 0.000 2.160 100 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 100 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 100 G C -0.138 174.771 174.900 0.015 0.000 1.008 100 G CA 0.323 45.440 45.100 0.028 0.000 0.724 100 G HN 0.388 nan 8.290 nan 0.000 0.514 101 Q N -0.604 119.202 119.800 0.009 0.000 2.407 101 Q HA 0.458 4.798 4.340 -0.000 0.000 0.214 101 Q C 0.739 176.742 176.000 0.004 0.000 1.043 101 Q CA -0.587 55.217 55.803 0.003 0.000 0.983 101 Q CB 0.642 29.379 28.738 -0.002 0.000 1.211 101 Q HN 0.388 nan 8.270 nan 0.000 0.564 102 R N 1.556 122.056 120.500 0.001 0.000 2.402 102 R HA -0.012 4.328 4.340 -0.000 0.000 0.331 102 R C 0.857 177.158 176.300 0.001 0.000 1.040 102 R CA 0.384 56.485 56.100 0.002 0.000 0.980 102 R CB -0.254 30.046 30.300 -0.000 0.000 0.967 102 R HN 0.788 nan 8.270 nan 0.000 0.440 103 T N -0.399 114.157 114.554 0.003 0.000 3.043 103 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 103 T C 1.806 176.506 174.700 0.000 0.000 1.094 103 T CA 0.210 62.310 62.100 0.001 0.000 1.127 103 T CB 0.079 68.949 68.868 0.003 0.000 0.905 103 T HN 0.485 nan 8.240 nan 0.000 0.490 104 R N 2.082 122.583 120.500 0.002 0.000 2.082 104 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 104 R C 0.824 177.124 176.300 -0.000 0.000 1.136 104 R CA 1.769 57.869 56.100 0.001 0.000 0.935 104 R CB -0.809 29.492 30.300 0.002 0.000 0.842 104 R HN 0.553 nan 8.270 nan 0.000 0.430 105 T N 0.311 114.864 114.554 -0.001 0.000 2.814 105 T HA 0.100 4.450 4.350 -0.000 0.000 0.284 105 T C 0.647 175.345 174.700 -0.003 0.000 0.998 105 T CA -0.442 61.657 62.100 -0.002 0.000 0.935 105 T CB 0.264 69.131 68.868 -0.002 0.000 1.167 105 T HN 0.458 nan 8.240 nan 0.000 0.545 106 N N 1.594 120.292 118.700 -0.004 0.000 1.271 106 N HA -0.346 4.394 4.740 -0.000 0.000 0.167 106 N C 1.210 176.716 175.510 -0.007 0.000 0.405 106 N CA 1.230 54.277 53.050 -0.005 0.000 0.821 106 N CB -1.116 37.368 38.487 -0.005 0.000 1.633 106 N HN 1.507 nan 8.380 nan 0.000 0.836 107 A N -2.289 120.526 122.820 -0.008 0.000 3.157 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.237 107 A C 1.378 178.954 177.584 -0.014 0.000 1.330 107 A CA 1.190 53.219 52.037 -0.012 0.000 0.992 107 A CB -1.931 17.062 19.000 -0.013 0.000 1.131 107 A HN 0.577 nan 8.150 nan 0.000 0.781 108 R N 0.037 120.531 120.500 -0.011 0.000 2.105 108 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 108 R C 2.219 178.512 176.300 -0.012 0.000 1.135 108 R CA 2.321 58.415 56.100 -0.010 0.000 0.967 108 R CB -1.120 29.175 30.300 -0.007 0.000 0.861 108 R HN 0.746 nan 8.270 nan 0.000 0.442 109 T N -0.025 114.522 114.554 -0.012 0.000 2.760 109 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 109 T C 1.717 176.408 174.700 -0.016 0.000 1.047 109 T CA 1.575 63.668 62.100 -0.011 0.000 1.139 109 T CB -0.120 68.741 68.868 -0.011 0.000 0.855 109 T HN 0.273 nan 8.240 nan 0.000 0.471 110 R N -0.111 120.374 120.500 -0.024 0.000 2.254 110 R HA 0.198 4.538 4.340 -0.000 0.000 0.193 110 R C 2.343 178.624 176.300 -0.032 0.000 0.929 110 R CA 0.248 56.327 56.100 -0.036 0.000 1.038 110 R CB 0.223 30.488 30.300 -0.059 0.000 1.009 110 R HN 0.315 nan 8.270 nan 0.000 0.512 111 K N -0.040 120.346 120.400 -0.024 0.000 2.116 111 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 111 K C 0.748 177.339 176.600 -0.014 0.000 1.052 111 K CA 0.868 57.144 56.287 -0.020 0.000 0.952 111 K CB 0.289 32.779 32.500 -0.016 0.000 0.729 111 K HN 0.241 nan 8.250 nan 0.000 0.446 112 G N 1.929 110.722 108.800 -0.011 0.000 2.612 112 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 112 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 112 G C -2.957 171.940 174.900 -0.005 0.000 1.274 112 G CA -1.104 43.992 45.100 -0.007 0.000 0.849 112 G HN -0.092 nan 8.290 nan 0.000 0.595 113 P HA 0.208 nan 4.420 nan 0.000 0.267 113 P C 0.163 177.461 177.300 -0.003 0.000 1.200 113 P CA -0.016 63.083 63.100 -0.003 0.000 0.772 113 P CB 0.360 32.059 31.700 -0.001 0.000 0.855 114 R N 2.053 122.552 120.500 -0.003 0.000 2.513 114 R HA -0.037 4.303 4.340 -0.000 0.000 0.333 114 R C 0.136 176.435 176.300 -0.002 0.000 0.925 114 R CA 0.490 56.588 56.100 -0.003 0.000 1.072 114 R CB -0.400 29.899 30.300 -0.002 0.000 0.914 114 R HN 0.330 nan 8.270 nan 0.000 0.408 115 K N 2.638 123.036 120.400 -0.003 0.000 2.244 115 K HA 0.116 4.436 4.320 -0.000 0.000 0.263 115 K C 0.781 177.379 176.600 -0.002 0.000 1.103 115 K CA -0.219 56.067 56.287 -0.003 0.000 0.966 115 K CB 1.112 33.610 32.500 -0.003 0.000 1.429 115 K HN 0.364 nan 8.250 nan 0.000 0.434 116 T N 0.409 114.962 114.554 -0.002 0.000 2.529 116 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 116 T C 0.824 175.523 174.700 -0.002 0.000 1.110 116 T CA 1.144 63.243 62.100 -0.002 0.000 1.192 116 T CB -0.290 68.577 68.868 -0.001 0.000 0.864 116 T HN 0.375 nan 8.240 nan 0.000 0.407 117 V N 0.000 119.913 119.914 -0.001 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 117 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556