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 1xt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQSIMTVRTT HTEVEVHAGG TVELPcSYQL ANDTQPPVIS WLKGASPDRS DATA SEQUENCE TKVFKGNYNW QGEGLGFVES DSYKESFGDF LGRASVANLA APTLRLTHVH DATA SEQUENCE PQDGGRYWcQ VAQWSIRTEF GLDAKSVVLK VTGHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.849 174.900 -0.085 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 Q N 2.380 122.093 119.800 -0.144 0.000 2.274 2 Q HA 0.534 4.874 4.340 0.000 0.000 0.280 2 Q C 0.024 175.920 176.000 -0.173 0.000 1.047 2 Q CA 0.224 55.895 55.803 -0.219 0.000 0.907 2 Q CB 0.490 28.949 28.738 -0.465 0.000 1.171 2 Q HN 0.301 nan 8.270 nan 0.000 0.381 3 S N 4.876 120.519 115.700 -0.095 0.000 2.533 3 S HA 0.351 4.821 4.470 0.000 0.000 0.282 3 S C -0.074 174.519 174.600 -0.012 0.000 1.304 3 S CA -0.185 57.998 58.200 -0.028 0.000 1.063 3 S CB 0.101 63.311 63.200 0.018 0.000 0.881 3 S HN 0.579 nan 8.310 nan 0.000 0.493 4 I N 3.161 123.746 120.570 0.025 0.000 2.512 4 I HA 0.278 4.448 4.170 0.000 0.000 0.287 4 I C -0.575 175.612 176.117 0.118 0.000 1.069 4 I CA -0.631 60.725 61.300 0.093 0.000 1.056 4 I CB 1.832 39.866 38.000 0.057 0.000 1.229 4 I HN 0.466 nan 8.210 nan 0.000 0.429 5 M N 5.508 125.192 119.600 0.139 0.000 2.216 5 M HA 0.403 4.883 4.480 0.000 0.000 0.356 5 M C -0.630 175.749 176.300 0.131 0.000 1.205 5 M CA 0.683 56.062 55.300 0.132 0.000 1.122 5 M CB 0.920 33.574 32.600 0.091 0.000 1.571 5 M HN 0.512 nan 8.290 nan 0.000 0.464 6 T N 4.487 119.131 114.554 0.150 0.000 2.949 6 T HA 0.548 4.898 4.350 0.000 0.000 0.300 6 T C -1.080 173.713 174.700 0.155 0.000 0.988 6 T CA -0.624 61.553 62.100 0.128 0.000 0.993 6 T CB 1.136 70.068 68.868 0.106 0.000 0.984 6 T HN 0.460 nan 8.240 nan 0.000 0.442 7 V N 4.463 124.451 119.914 0.124 0.000 2.567 7 V HA 0.590 4.710 4.120 0.000 0.000 0.289 7 V C 0.282 176.433 176.094 0.095 0.000 1.049 7 V CA -0.605 61.769 62.300 0.124 0.000 0.969 7 V CB 1.498 33.364 31.823 0.071 0.000 0.995 7 V HN 0.705 nan 8.190 nan 0.000 0.471 8 R N 1.759 122.316 120.500 0.095 0.000 2.795 8 R HA 0.762 5.102 4.340 0.000 0.000 0.275 8 R C -1.026 175.320 176.300 0.077 0.000 0.981 8 R CA -0.688 55.455 56.100 0.073 0.000 0.917 8 R CB 2.433 32.771 30.300 0.064 0.000 1.202 8 R HN 0.811 nan 8.270 nan 0.000 0.469 9 T N -2.207 112.389 114.554 0.070 0.000 2.937 9 T HA 0.124 4.474 4.350 0.000 0.000 0.297 9 T C 0.953 175.705 174.700 0.088 0.000 0.991 9 T CA -0.801 61.354 62.100 0.092 0.000 0.990 9 T CB 1.643 70.558 68.868 0.079 0.000 0.991 9 T HN 0.710 nan 8.240 nan 0.000 0.440 10 T N -0.269 114.365 114.554 0.133 0.000 2.915 10 T HA -0.028 4.322 4.350 0.000 0.000 0.269 10 T C 0.306 174.994 174.700 -0.021 0.000 1.071 10 T CA 0.964 63.122 62.100 0.097 0.000 1.132 10 T CB -0.588 68.400 68.868 0.200 0.000 0.878 10 T HN 0.792 nan 8.240 nan 0.000 0.479 11 H N 0.487 119.570 119.070 0.022 0.000 2.609 11 H HA 0.483 5.040 4.556 0.000 0.000 0.344 11 H C 1.065 176.398 175.328 0.009 0.000 1.040 11 H CA -0.147 55.909 56.048 0.013 0.000 1.216 11 H CB 2.020 31.788 29.762 0.009 0.000 1.529 11 H HN 0.167 nan 8.280 nan 0.000 0.519 12 T N -0.394 114.207 114.554 0.078 0.000 3.081 12 T HA 0.067 4.417 4.350 0.000 0.000 0.255 12 T C 0.353 175.079 174.700 0.043 0.000 1.113 12 T CA 0.152 62.274 62.100 0.036 0.000 1.082 12 T CB 0.029 68.898 68.868 0.000 0.000 0.939 12 T HN 0.763 nan 8.240 nan 0.000 0.506 13 E N -0.314 119.935 120.200 0.083 0.000 2.392 13 E HA 0.622 4.972 4.350 0.000 0.000 0.279 13 E C -1.969 174.684 176.600 0.088 0.000 0.964 13 E CA -1.235 55.205 56.400 0.067 0.000 0.777 13 E CB 2.086 31.815 29.700 0.048 0.000 1.249 13 E HN 0.016 nan 8.360 nan 0.000 0.449 14 V N 0.637 120.572 119.914 0.035 0.000 2.971 14 V HA 0.528 4.649 4.120 0.000 0.000 0.309 14 V C -0.892 175.199 176.094 -0.005 0.000 1.130 14 V CA -0.816 61.480 62.300 -0.007 0.000 0.964 14 V CB 1.896 33.664 31.823 -0.091 0.000 1.029 14 V HN 0.852 nan 8.190 nan 0.000 0.427 15 E N 1.437 121.634 120.200 -0.004 0.000 2.266 15 E HA 0.826 5.176 4.350 0.000 0.000 0.268 15 E C -2.027 174.574 176.600 0.002 0.000 0.879 15 E CA -0.499 55.908 56.400 0.012 0.000 0.762 15 E CB 2.688 32.407 29.700 0.031 0.000 1.199 15 E HN 0.512 nan 8.360 nan 0.000 0.422 16 V N 3.342 123.262 119.914 0.008 0.000 3.178 16 V HA 0.343 4.464 4.120 0.000 0.000 0.302 16 V C -1.380 174.737 176.094 0.038 0.000 1.262 16 V CA -0.682 61.620 62.300 0.003 0.000 1.030 16 V CB 2.014 33.776 31.823 -0.102 0.000 1.074 16 V HN 0.951 nan 8.190 nan 0.000 0.438 17 H N 3.137 122.215 119.070 0.014 0.000 2.615 17 H HA 0.777 5.334 4.556 0.001 0.000 0.363 17 H C 0.207 175.561 175.328 0.044 0.000 1.148 17 H CA 0.183 56.254 56.048 0.037 0.000 1.401 17 H CB 0.991 30.768 29.762 0.025 0.000 1.461 17 H HN 0.975 nan 8.280 nan 0.000 0.588 18 A N 1.924 124.778 122.820 0.057 0.000 2.498 18 A HA 0.409 4.729 4.320 0.000 0.000 0.239 18 A C 1.698 179.242 177.584 -0.066 0.000 1.068 18 A CA 0.312 52.335 52.037 -0.023 0.000 0.766 18 A CB -1.121 17.888 19.000 0.015 0.000 1.003 18 A HN 1.648 nan 8.150 nan 0.000 0.497 19 G N 1.159 109.886 108.800 -0.121 0.000 2.217 19 G HA2 -0.025 3.935 3.960 0.000 0.000 0.246 19 G HA3 -0.025 3.935 3.960 0.000 0.000 0.246 19 G C 0.945 175.718 174.900 -0.212 0.000 0.990 19 G CA 0.569 45.623 45.100 -0.077 0.000 0.627 19 G HN 1.910 nan 8.290 nan 0.000 0.522 20 G N -0.855 107.610 108.800 -0.558 0.000 2.543 20 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 20 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 20 G C -0.230 174.475 174.900 -0.324 0.000 1.310 20 G CA 0.608 45.359 45.100 -0.582 0.000 1.025 20 G HN 0.600 nan 8.290 nan 0.000 0.502 21 T N -0.601 113.811 114.554 -0.237 0.000 2.823 21 T HA 0.526 4.877 4.350 0.000 0.000 0.279 21 T C -0.831 173.768 174.700 -0.168 0.000 0.998 21 T CA -0.315 61.671 62.100 -0.190 0.000 0.994 21 T CB 1.712 70.480 68.868 -0.166 0.000 0.960 21 T HN 0.453 nan 8.240 nan 0.000 0.448 22 V N 2.660 122.465 119.914 -0.182 0.000 2.962 22 V HA 0.588 4.708 4.120 0.000 0.000 0.313 22 V C -1.366 174.589 176.094 -0.232 0.000 1.099 22 V CA -0.761 61.425 62.300 -0.191 0.000 0.971 22 V CB 2.309 34.014 31.823 -0.196 0.000 1.028 22 V HN 0.925 nan 8.190 nan 0.000 0.430 23 E N 4.956 125.018 120.200 -0.230 0.000 2.222 23 E HA 0.502 4.852 4.350 0.000 0.000 0.267 23 E C -1.628 174.805 176.600 -0.279 0.000 0.884 23 E CA -0.848 55.395 56.400 -0.261 0.000 0.764 23 E CB 2.097 31.677 29.700 -0.201 0.000 1.169 23 E HN 0.352 nan 8.360 nan 0.000 0.413 24 L N 3.600 124.623 121.223 -0.334 0.000 2.337 24 L HA 0.401 4.741 4.340 0.000 0.000 0.269 24 L C -2.478 174.369 176.870 -0.038 0.000 1.018 24 L CA -2.265 52.427 54.840 -0.246 0.000 0.876 24 L CB 0.290 42.098 42.059 -0.418 0.000 1.236 24 L HN 0.191 nan 8.230 nan 0.000 0.436 25 P HA 0.189 nan 4.420 nan 0.000 0.269 25 P C -0.344 177.108 177.300 0.253 0.000 1.209 25 P CA -0.153 63.015 63.100 0.114 0.000 0.776 25 P CB 1.065 32.815 31.700 0.083 0.000 0.876 26 c N 2.611 121.362 118.600 0.252 0.000 3.006 26 c HA 0.703 5.273 4.570 0.000 0.000 0.359 26 c C -0.792 173.406 174.090 0.181 0.000 1.103 26 c CA 0.033 56.496 56.329 0.224 0.000 1.286 26 c CB 0.466 43.130 42.510 0.256 0.000 1.694 26 c HN 0.762 nan 8.230 nan 0.000 0.511 27 S N 3.371 119.162 115.700 0.151 0.000 2.632 27 S HA 0.967 5.438 4.470 0.000 0.000 0.289 27 S C -1.149 173.571 174.600 0.200 0.000 1.115 27 S CA -0.530 57.749 58.200 0.132 0.000 0.889 27 S CB 1.842 65.080 63.200 0.063 0.000 1.116 27 S HN 1.806 nan 8.310 nan 0.000 0.486 28 Y N -1.406 118.935 120.300 0.069 0.000 2.638 28 Y HA 0.781 5.331 4.550 0.000 0.000 0.335 28 Y C -1.631 174.312 175.900 0.073 0.000 1.155 28 Y CA -1.081 57.057 58.100 0.064 0.000 1.046 28 Y CB 1.075 39.572 38.460 0.062 0.000 1.303 28 Y HN 0.619 nan 8.280 nan 0.000 0.460 29 Q N 2.314 122.209 119.800 0.157 0.000 2.347 29 Q HA 0.473 4.813 4.340 0.000 0.000 0.271 29 Q C -2.012 174.143 176.000 0.257 0.000 1.064 29 Q CA -0.837 55.023 55.803 0.096 0.000 0.800 29 Q CB 3.150 31.916 28.738 0.047 0.000 1.304 29 Q HN 0.852 nan 8.270 nan 0.000 0.438 30 L N 1.924 123.296 121.223 0.249 0.000 2.353 30 L HA 0.634 4.974 4.340 0.000 0.000 0.270 30 L C -0.895 176.050 176.870 0.125 0.000 1.003 30 L CA -0.369 54.603 54.840 0.221 0.000 0.862 30 L CB 1.143 43.377 42.059 0.291 0.000 1.221 30 L HN 0.674 nan 8.230 nan 0.000 0.430 31 A N 3.917 126.788 122.820 0.084 0.000 2.401 31 A HA 0.422 4.742 4.320 0.000 0.000 0.259 31 A C 0.677 178.276 177.584 0.026 0.000 1.103 31 A CA -0.026 52.036 52.037 0.042 0.000 0.789 31 A CB -0.102 18.911 19.000 0.021 0.000 1.035 31 A HN 0.882 nan 8.150 nan 0.000 0.491 32 N N 0.382 119.090 118.700 0.014 0.000 2.747 32 N HA -0.157 4.583 4.740 0.000 0.000 0.249 32 N C -0.788 174.729 175.510 0.011 0.000 1.107 32 N CA 1.731 54.781 53.050 0.001 0.000 0.707 32 N CB -0.704 37.770 38.487 -0.023 0.000 1.054 32 N HN 0.857 nan 8.380 nan 0.000 0.555 33 D N -0.714 119.706 120.400 0.033 0.000 2.613 33 D HA 0.226 4.867 4.640 0.000 0.000 0.230 33 D C 0.830 177.170 176.300 0.066 0.000 1.365 33 D CA -0.104 53.919 54.000 0.038 0.000 0.976 33 D CB 0.719 41.542 40.800 0.039 0.000 1.415 33 D HN 0.069 nan 8.370 nan 0.000 0.589 34 T N 0.147 114.732 114.554 0.053 0.000 3.107 34 T HA 0.143 4.494 4.350 0.000 0.000 0.249 34 T C 0.786 175.577 174.700 0.152 0.000 1.096 34 T CA -0.049 62.093 62.100 0.071 0.000 1.012 34 T CB -0.008 68.862 68.868 0.002 0.000 0.977 34 T HN 0.293 nan 8.240 nan 0.000 0.527 35 Q N 3.047 122.900 119.800 0.089 0.000 2.352 35 Q HA 0.247 4.587 4.340 0.000 0.000 0.260 35 Q C -2.401 173.600 176.000 0.001 0.000 0.976 35 Q CA -2.007 53.804 55.803 0.014 0.000 0.881 35 Q CB 0.404 29.034 28.738 -0.181 0.000 1.235 35 Q HN 0.281 nan 8.270 nan 0.000 0.419 36 P HA 0.060 nan 4.420 nan 0.000 0.268 36 P C -2.517 174.586 177.300 -0.329 0.000 1.204 36 P CA -0.975 61.907 63.100 -0.364 0.000 0.768 36 P CB 0.434 31.827 31.700 -0.511 0.000 0.842 37 P HA 0.198 nan 4.420 nan 0.000 0.302 37 P C -0.851 176.622 177.300 0.288 0.000 1.307 37 P CA -0.410 62.712 63.100 0.037 0.000 0.754 37 P CB 0.945 32.584 31.700 -0.100 0.000 1.298 38 V N 0.132 120.186 119.914 0.234 0.000 2.588 38 V HA 0.425 4.545 4.120 0.000 0.000 0.304 38 V C -0.841 175.276 176.094 0.038 0.000 1.042 38 V CA -0.931 61.470 62.300 0.169 0.000 0.877 38 V CB 1.029 32.937 31.823 0.142 0.000 0.996 38 V HN 0.186 nan 8.190 nan 0.000 0.425 39 I N 5.677 126.281 120.570 0.056 0.000 2.359 39 I HA 0.589 4.759 4.170 0.000 0.000 0.294 39 I C 0.306 176.493 176.117 0.117 0.000 0.987 39 I CA 0.476 61.806 61.300 0.050 0.000 1.225 39 I CB 1.841 39.930 38.000 0.148 0.000 1.366 39 I HN 0.621 nan 8.210 nan 0.000 0.466 40 S N 4.768 120.489 115.700 0.035 0.000 2.532 40 S HA 0.528 4.999 4.470 0.000 0.000 0.299 40 S C -1.488 173.135 174.600 0.038 0.000 1.105 40 S CA -0.627 57.630 58.200 0.095 0.000 1.018 40 S CB 0.875 64.084 63.200 0.015 0.000 1.021 40 S HN 0.405 nan 8.310 nan 0.000 0.483 41 W N 3.053 124.482 121.300 0.214 0.000 2.429 41 W HA 0.674 5.335 4.660 0.001 0.000 0.314 41 W C -0.842 175.747 176.519 0.117 0.000 1.062 41 W CA -0.533 56.918 57.345 0.178 0.000 1.211 41 W CB 0.864 30.426 29.460 0.170 0.000 1.305 41 W HN 0.341 nan 8.180 nan 0.000 0.476 42 L N 3.874 125.302 121.223 0.341 0.000 2.409 42 L HA 0.451 4.791 4.340 0.000 0.000 0.272 42 L C -0.222 176.757 176.870 0.181 0.000 0.980 42 L CA -1.124 53.825 54.840 0.181 0.000 0.826 42 L CB 1.835 43.953 42.059 0.099 0.000 1.268 42 L HN 0.255 nan 8.230 nan 0.000 0.407 43 K N 2.497 122.888 120.400 -0.015 0.000 2.240 43 K HA 0.793 5.113 4.320 0.000 0.000 0.271 43 K C -0.260 176.324 176.600 -0.027 0.000 1.018 43 K CA -0.135 56.026 56.287 -0.209 0.000 0.874 43 K CB 1.516 33.724 32.500 -0.486 0.000 1.098 43 K HN 0.831 nan 8.250 nan 0.000 0.458 44 G N 1.505 110.354 108.800 0.082 0.000 2.327 44 G HA2 0.237 4.197 3.960 0.000 0.000 0.291 44 G HA3 0.237 4.197 3.960 0.000 0.000 0.291 44 G C -0.017 175.049 174.900 0.276 0.000 1.290 44 G CA -0.195 44.973 45.100 0.113 0.000 0.857 44 G HN 0.501 nan 8.290 nan 0.000 0.520 45 A N -0.750 122.178 122.820 0.180 0.000 1.933 45 A HA 0.449 4.770 4.320 0.000 0.000 0.218 45 A C 1.589 179.370 177.584 0.328 0.000 1.175 45 A CA 2.744 54.919 52.037 0.229 0.000 0.628 45 A CB -0.689 18.374 19.000 0.105 0.000 0.814 45 A HN 2.366 nan 8.150 nan 0.000 0.444 46 S N -4.055 111.640 115.700 -0.008 0.000 2.638 46 S HA 0.565 5.035 4.470 0.000 0.000 0.274 46 S C -2.672 171.385 174.600 -0.905 0.000 1.157 46 S CA -0.938 56.910 58.200 -0.586 0.000 0.826 46 S CB 1.285 64.261 63.200 -0.373 0.000 1.139 46 S HN -0.105 nan 8.310 nan 0.000 0.474 47 P HA -0.037 nan 4.420 nan 0.000 0.216 47 P C 0.220 177.297 177.300 -0.372 0.000 1.150 47 P CA 1.494 64.164 63.100 -0.717 0.000 0.837 47 P CB -0.100 31.250 31.700 -0.582 0.000 0.786 48 D N -1.867 118.342 120.400 -0.319 0.000 2.249 48 D HA 0.002 4.643 4.640 0.000 0.000 0.205 48 D C 0.754 176.962 176.300 -0.153 0.000 0.962 48 D CA 0.575 54.456 54.000 -0.198 0.000 0.860 48 D CB -0.103 40.596 40.800 -0.169 0.000 0.955 48 D HN 0.062 nan 8.370 nan 0.000 0.505 49 R N 0.840 121.246 120.500 -0.158 0.000 3.436 49 R HA 0.342 4.682 4.340 0.000 0.000 0.247 49 R C -0.584 175.678 176.300 -0.063 0.000 1.434 49 R CA -0.151 55.895 56.100 -0.091 0.000 1.543 49 R CB 0.263 30.521 30.300 -0.069 0.000 1.289 49 R HN 0.077 nan 8.270 nan 0.000 0.664 50 S N -1.142 114.523 115.700 -0.060 0.000 2.656 50 S HA 0.419 4.890 4.470 0.000 0.000 0.273 50 S C -0.650 173.938 174.600 -0.020 0.000 1.168 50 S CA -0.782 57.401 58.200 -0.029 0.000 0.817 50 S CB 2.369 65.544 63.200 -0.041 0.000 1.146 50 S HN 0.075 nan 8.310 nan 0.000 0.475 51 T N 0.471 115.029 114.554 0.008 0.000 2.885 51 T HA 0.519 4.870 4.350 0.000 0.000 0.285 51 T C -0.988 173.724 174.700 0.020 0.000 1.019 51 T CA -0.680 61.437 62.100 0.028 0.000 1.010 51 T CB 0.779 69.707 68.868 0.099 0.000 1.022 51 T HN 0.647 nan 8.240 nan 0.000 0.466 52 K N 2.719 123.107 120.400 -0.019 0.000 2.368 52 K HA 0.304 4.624 4.320 0.000 0.000 0.282 52 K C 0.581 177.248 176.600 0.112 0.000 1.035 52 K CA -0.427 55.822 56.287 -0.063 0.000 0.973 52 K CB 1.103 33.334 32.500 -0.447 0.000 0.957 52 K HN 0.304 nan 8.250 nan 0.000 0.474 53 V N 3.014 122.993 119.914 0.109 0.000 2.627 53 V HA 0.159 4.279 4.120 0.000 0.000 0.239 53 V C -0.067 176.288 176.094 0.434 0.000 1.077 53 V CA 0.458 62.785 62.300 0.044 0.000 1.103 53 V CB -0.003 31.679 31.823 -0.234 0.000 0.802 53 V HN 0.678 nan 8.190 nan 0.000 0.482 54 F N 0.281 120.427 119.950 0.327 0.000 2.619 54 F HA 0.669 5.196 4.527 0.000 0.000 0.308 54 F C -0.839 175.178 175.800 0.363 0.000 1.097 54 F CA -0.855 57.350 58.000 0.343 0.000 0.953 54 F CB 1.720 40.846 39.000 0.210 0.000 1.287 54 F HN -0.175 nan 8.300 nan 0.000 0.446 55 K N 3.235 123.378 120.400 -0.430 0.000 2.498 55 K HA 0.813 5.133 4.320 0.000 0.000 0.254 55 K C -1.346 174.756 176.600 -0.829 0.000 0.933 55 K CA -0.830 55.299 56.287 -0.264 0.000 0.806 55 K CB 2.336 34.910 32.500 0.123 0.000 1.301 55 K HN 1.001 nan 8.250 nan 0.000 0.432 56 G N 1.766 110.414 108.800 -0.253 0.000 2.646 56 G HA2 0.402 4.363 3.960 0.000 0.000 0.291 56 G HA3 0.402 4.363 3.960 0.000 0.000 0.291 56 G C -2.071 172.876 174.900 0.077 0.000 1.445 56 G CA -0.831 44.152 45.100 -0.194 0.000 0.814 56 G HN 0.729 nan 8.290 nan 0.000 0.495 57 N N -0.688 118.069 118.700 0.095 0.000 2.504 57 N HA 0.220 4.961 4.740 0.000 0.000 0.268 57 N C -1.451 174.107 175.510 0.081 0.000 1.184 57 N CA -0.736 52.381 53.050 0.112 0.000 0.875 57 N CB 1.401 40.045 38.487 0.261 0.000 1.630 57 N HN 0.459 nan 8.380 nan 0.000 0.486 58 Y N 0.646 121.019 120.300 0.121 0.000 2.578 58 Y HA 0.061 4.611 4.550 0.000 0.000 0.339 58 Y C 1.070 177.120 175.900 0.251 0.000 1.231 58 Y CA 0.057 58.211 58.100 0.089 0.000 1.461 58 Y CB 0.446 38.794 38.460 -0.187 0.000 1.323 58 Y HN 0.405 nan 8.280 nan 0.000 0.590 59 N N 1.240 120.195 118.700 0.425 0.000 2.515 59 N HA -0.009 4.731 4.740 0.000 0.000 0.279 59 N C -0.925 174.857 175.510 0.454 0.000 1.164 59 N CA -0.675 52.635 53.050 0.433 0.000 0.982 59 N CB 0.548 39.222 38.487 0.312 0.000 1.170 59 N HN 0.662 nan 8.380 nan 0.000 0.474 60 W N 1.167 122.664 121.300 0.330 0.000 2.210 60 W HA 0.056 4.716 4.660 0.000 0.000 0.330 60 W C 0.989 177.613 176.519 0.176 0.000 1.334 60 W CA 0.209 57.695 57.345 0.235 0.000 1.227 60 W CB 0.627 30.231 29.460 0.240 0.000 1.178 60 W HN 0.541 nan 8.180 nan 0.000 0.560 61 Q N 3.254 122.682 119.800 -0.619 0.000 2.471 61 Q HA 0.397 4.737 4.340 0.000 0.000 0.241 61 Q C 0.328 175.623 176.000 -1.176 0.000 0.886 61 Q CA 1.095 56.521 55.803 -0.629 0.000 0.953 61 Q CB 1.013 29.583 28.738 -0.279 0.000 1.108 61 Q HN 0.721 nan 8.270 nan 0.000 0.575 62 G N -1.346 106.505 108.800 -1.581 0.000 2.353 62 G HA2 0.262 4.222 3.960 0.000 0.000 0.308 62 G HA3 0.262 4.222 3.960 0.000 0.000 0.308 62 G C -1.035 173.693 174.900 -0.288 0.000 1.418 62 G CA -0.349 44.177 45.100 -0.957 0.000 0.966 62 G HN -0.047 nan 8.290 nan 0.000 0.638 63 E N -0.609 119.604 120.200 0.022 0.000 3.435 63 E HA 0.472 4.822 4.350 0.000 0.000 0.255 63 E C 1.422 178.016 176.600 -0.010 0.000 1.445 63 E CA 1.119 57.568 56.400 0.081 0.000 1.460 63 E CB -0.960 nan 29.700 nan 0.000 1.283 63 E HN 2.615 nan 8.360 nan 0.000 0.423 64 G N -2.290 106.467 108.800 -0.072 0.000 2.398 64 G HA2 0.387 4.347 3.960 0.000 0.000 0.221 64 G HA3 0.387 4.347 3.960 0.000 0.000 0.221 64 G C 0.111 174.929 174.900 -0.137 0.000 1.112 64 G CA -0.065 44.978 45.100 -0.096 0.000 0.823 64 G HN 1.568 nan 8.290 nan 0.000 0.487 65 L N 0.547 121.663 121.223 -0.179 0.000 2.506 65 L HA 0.901 5.241 4.340 0.000 0.000 0.247 65 L C 1.351 178.121 176.870 -0.167 0.000 1.141 65 L CA 0.134 54.865 54.840 -0.181 0.000 0.973 65 L CB 0.272 nan 42.059 nan 0.000 1.319 65 L HN 1.764 nan 8.230 nan 0.000 0.455 66 G N 0.827 109.506 108.800 -0.202 0.000 2.983 66 G HA2 -0.012 3.948 3.960 0.000 0.000 0.234 66 G HA3 -0.012 3.948 3.960 0.000 0.000 0.234 66 G C -0.030 174.765 174.900 -0.175 0.000 0.734 66 G CA 0.112 45.048 45.100 -0.274 0.000 1.049 66 G HN 0.676 nan 8.290 nan 0.000 0.348 67 F N 0.016 119.790 119.950 -0.293 0.000 2.459 67 F HA 0.433 4.960 4.527 0.000 0.000 0.346 67 F C 0.784 176.357 175.800 -0.378 0.000 1.128 67 F CA -1.067 56.633 58.000 -0.501 0.000 1.268 67 F CB 1.241 39.529 39.000 -1.186 0.000 1.161 67 F HN 0.217 nan 8.300 nan 0.000 0.583 68 V N 2.626 122.542 119.914 0.004 0.000 2.443 68 V HA 0.189 4.309 4.120 0.000 0.000 0.293 68 V C 0.647 176.914 176.094 0.288 0.000 1.021 68 V CA -0.713 61.651 62.300 0.106 0.000 0.848 68 V CB 1.468 33.343 31.823 0.086 0.000 0.998 68 V HN 0.734 nan 8.190 nan 0.000 0.424 69 E N 3.032 123.418 120.200 0.311 0.000 2.118 69 E HA -0.179 4.171 4.350 0.000 0.000 0.195 69 E C 2.144 178.885 176.600 0.235 0.000 0.992 69 E CA 1.898 58.520 56.400 0.371 0.000 0.804 69 E CB 0.094 29.955 29.700 0.268 0.000 0.741 69 E HN 0.878 nan 8.360 nan 0.000 0.458 70 S N -0.646 115.156 115.700 0.171 0.000 2.515 70 S HA -0.108 4.362 4.470 0.000 0.000 0.231 70 S C 0.733 175.414 174.600 0.135 0.000 0.987 70 S CA 0.804 59.080 58.200 0.127 0.000 0.936 70 S CB 0.088 63.343 63.200 0.092 0.000 0.766 70 S HN 0.114 nan 8.310 nan 0.000 0.528 71 D N 1.859 122.365 120.400 0.176 0.000 2.483 71 D HA 0.456 5.096 4.640 0.000 0.000 0.281 71 D C -0.736 175.708 176.300 0.241 0.000 1.174 71 D CA -0.247 53.860 54.000 0.178 0.000 0.938 71 D CB 0.669 41.563 40.800 0.158 0.000 1.002 71 D HN 0.415 nan 8.370 nan 0.000 0.501 72 S N 0.947 116.767 115.700 0.201 0.000 2.570 72 S HA 0.399 4.870 4.470 0.000 0.000 0.270 72 S C -1.145 173.555 174.600 0.168 0.000 1.149 72 S CA -1.021 57.294 58.200 0.193 0.000 0.837 72 S CB 1.120 64.395 63.200 0.124 0.000 1.124 72 S HN 0.157 nan 8.310 nan 0.000 0.465 73 Y N 1.722 122.034 120.300 0.020 0.000 2.327 73 Y HA 0.681 5.232 4.550 0.000 0.000 0.336 73 Y C -0.527 175.337 175.900 -0.060 0.000 1.035 73 Y CA -0.359 57.720 58.100 -0.034 0.000 1.165 73 Y CB 0.685 39.102 38.460 -0.072 0.000 1.181 73 Y HN 0.770 nan 8.280 nan 0.000 0.494 74 K N 5.843 125.851 120.400 -0.653 0.000 2.535 74 K HA 0.343 4.664 4.320 0.000 0.000 0.250 74 K C -1.636 174.455 176.600 -0.849 0.000 0.948 74 K CA -0.861 55.001 56.287 -0.708 0.000 0.796 74 K CB 2.591 35.037 32.500 -0.090 0.000 1.216 74 K HN 0.732 nan 8.250 nan 0.000 0.432 75 E N 1.632 121.153 120.200 -1.132 0.000 2.321 75 E HA 0.285 4.635 4.350 0.000 0.000 0.278 75 E C -1.436 174.692 176.600 -0.786 0.000 0.902 75 E CA -0.558 55.347 56.400 -0.825 0.000 0.758 75 E CB 1.732 30.964 29.700 -0.780 0.000 1.213 75 E HN 0.620 nan 8.360 nan 0.000 0.426 76 S N 2.314 117.714 115.700 -0.499 0.000 2.593 76 S HA 0.741 5.211 4.470 0.000 0.000 0.297 76 S C -0.692 173.643 174.600 -0.442 0.000 1.112 76 S CA -0.674 57.401 58.200 -0.207 0.000 1.043 76 S CB 0.803 64.051 63.200 0.080 0.000 1.054 76 S HN 0.335 nan 8.310 nan 0.000 0.516 77 F N 0.156 120.200 119.950 0.157 0.000 2.577 77 F HA 0.737 5.265 4.527 0.001 0.000 0.318 77 F C 1.226 177.147 175.800 0.202 0.000 1.065 77 F CA 0.271 58.358 58.000 0.145 0.000 0.929 77 F CB 1.649 40.723 39.000 0.123 0.000 1.237 77 F HN 1.128 nan 8.300 nan 0.000 0.468 78 G N 1.861 110.835 108.800 0.290 0.000 2.596 78 G HA2 -0.333 3.627 3.960 0.000 0.000 0.295 78 G HA3 -0.333 3.627 3.960 0.000 0.000 0.295 78 G C 0.557 175.468 174.900 0.018 0.000 1.240 78 G CA 0.558 45.758 45.100 0.166 0.000 0.985 78 G HN 0.617 nan 8.290 nan 0.000 0.555 79 D N 0.503 120.804 120.400 -0.166 0.000 2.350 79 D HA 0.072 4.712 4.640 0.000 0.000 0.216 79 D C 2.024 177.978 176.300 -0.578 0.000 0.968 79 D CA 1.004 54.742 54.000 -0.436 0.000 0.894 79 D CB -0.187 40.230 40.800 -0.637 0.000 0.909 79 D HN 0.341 nan 8.370 nan 0.000 0.520 80 F N 0.126 120.083 119.950 0.011 0.000 2.749 80 F HA 0.202 4.729 4.527 0.001 0.000 0.300 80 F C 1.131 176.942 175.800 0.019 0.000 1.103 80 F CA -0.484 57.532 58.000 0.025 0.000 1.342 80 F CB 0.018 39.081 39.000 0.105 0.000 1.098 80 F HN -0.151 nan 8.300 nan 0.000 0.586 81 L N 0.826 122.114 121.223 0.108 0.000 2.540 81 L HA 0.267 4.607 4.340 0.000 0.000 0.276 81 L C 1.370 178.254 176.870 0.024 0.000 1.212 81 L CA 0.780 55.645 54.840 0.040 0.000 0.893 81 L CB 0.392 42.446 42.059 -0.009 0.000 1.138 81 L HN 0.520 nan 8.230 nan 0.000 0.491 82 G N 3.924 112.739 108.800 0.025 0.000 2.184 82 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 82 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 82 G C 1.041 175.977 174.900 0.061 0.000 0.975 82 G CA 0.728 45.845 45.100 0.028 0.000 0.642 82 G HN 0.735 nan 8.290 nan 0.000 0.536 83 R N -0.190 120.364 120.500 0.089 0.000 2.394 83 R HA 0.561 4.901 4.340 0.000 0.000 0.220 83 R C 1.046 177.395 176.300 0.082 0.000 0.887 83 R CA 0.652 56.820 56.100 0.113 0.000 1.034 83 R CB 0.783 31.166 30.300 0.138 0.000 1.179 83 R HN 0.571 nan 8.270 nan 0.000 0.561 84 A N 1.592 124.471 122.820 0.099 0.000 2.317 84 A HA 0.622 4.943 4.320 0.000 0.000 0.327 84 A C -0.246 177.342 177.584 0.006 0.000 1.178 84 A CA -0.441 51.615 52.037 0.031 0.000 0.817 84 A CB 1.028 20.097 19.000 0.115 0.000 1.189 84 A HN 0.176 nan 8.150 nan 0.000 0.489 85 S N 0.265 115.864 115.700 -0.169 0.000 2.579 85 S HA 0.726 5.196 4.470 0.000 0.000 0.272 85 S C -1.280 173.016 174.600 -0.507 0.000 1.141 85 S CA -0.666 57.403 58.200 -0.219 0.000 0.843 85 S CB 1.567 64.709 63.200 -0.097 0.000 1.122 85 S HN 1.006 nan 8.310 nan 0.000 0.468 86 V N 2.123 121.675 119.914 -0.602 0.000 2.380 86 V HA 0.651 4.771 4.120 0.000 0.000 0.286 86 V C 1.082 177.059 176.094 -0.195 0.000 1.015 86 V CA -0.167 61.830 62.300 -0.505 0.000 0.834 86 V CB 0.831 32.172 31.823 -0.803 0.000 1.009 86 V HN 1.222 nan 8.190 nan 0.000 0.428 87 A N 4.115 126.868 122.820 -0.112 0.000 1.968 87 A HA 0.019 4.339 4.320 0.000 0.000 0.217 87 A C 1.072 178.672 177.584 0.027 0.000 1.169 87 A CA 1.377 53.396 52.037 -0.030 0.000 0.638 87 A CB -0.113 18.873 19.000 -0.023 0.000 0.812 87 A HN 0.677 nan 8.150 nan 0.000 0.446 88 N N -0.384 118.339 118.700 0.040 0.000 2.577 88 N HA 0.357 5.097 4.740 0.000 0.000 0.275 88 N C 0.088 175.677 175.510 0.131 0.000 1.091 88 N CA -0.356 52.766 53.050 0.119 0.000 0.843 88 N CB 0.968 39.529 38.487 0.123 0.000 1.295 88 N HN 0.107 nan 8.380 nan 0.000 0.530 89 L N 1.738 123.004 121.223 0.071 0.000 2.275 89 L HA -0.002 4.338 4.340 0.000 0.000 0.215 89 L C 2.038 179.078 176.870 0.282 0.000 1.119 89 L CA 1.193 56.034 54.840 0.001 0.000 0.790 89 L CB -0.104 41.640 42.059 -0.526 0.000 0.919 89 L HN 0.579 nan 8.230 nan 0.000 0.443 90 A N -0.270 122.829 122.820 0.465 0.000 2.167 90 A HA 0.316 4.636 4.320 0.000 0.000 0.214 90 A C 1.305 179.023 177.584 0.223 0.000 1.151 90 A CA 1.025 53.347 52.037 0.475 0.000 0.735 90 A CB -0.198 19.058 19.000 0.426 0.000 0.802 90 A HN 0.295 nan 8.150 nan 0.000 0.467 91 A N 0.210 123.161 122.820 0.218 0.000 3.409 91 A HA 0.551 4.872 4.320 0.000 0.000 0.282 91 A C -2.649 175.040 177.584 0.176 0.000 1.064 91 A CA -0.747 51.377 52.037 0.145 0.000 0.889 91 A CB 0.469 19.522 19.000 0.087 0.000 1.251 91 A HN 0.109 nan 8.150 nan 0.000 0.538 92 P HA 0.096 nan 4.420 nan 0.000 0.226 92 P C 0.032 177.539 177.300 0.345 0.000 1.758 92 P CA 0.256 63.507 63.100 0.251 0.000 0.896 92 P CB -0.665 31.198 31.700 0.271 0.000 1.784 93 T N 1.812 116.494 114.554 0.214 0.000 2.905 93 T HA -0.004 4.347 4.350 0.000 0.000 0.299 93 T C 0.423 175.064 174.700 -0.097 0.000 1.024 93 T CA 0.622 62.800 62.100 0.130 0.000 1.151 93 T CB 0.122 69.004 68.868 0.024 0.000 0.987 93 T HN 0.077 nan 8.240 nan 0.000 0.535 94 L N 4.138 125.105 121.223 -0.427 0.000 2.292 94 L HA 0.504 4.844 4.340 0.000 0.000 0.284 94 L C 0.272 176.798 176.870 -0.573 0.000 1.065 94 L CA -0.270 54.062 54.840 -0.846 0.000 0.806 94 L CB 0.864 41.814 42.059 -1.848 0.000 1.175 94 L HN 0.546 nan 8.230 nan 0.000 0.431 95 R N 5.398 125.631 120.500 -0.445 0.000 2.338 95 R HA 0.650 4.991 4.340 0.000 0.000 0.317 95 R C -1.760 174.368 176.300 -0.286 0.000 0.968 95 R CA -0.588 55.323 56.100 -0.314 0.000 0.849 95 R CB 0.784 30.954 30.300 -0.216 0.000 1.128 95 R HN 0.766 nan 8.270 nan 0.000 0.448 96 L N 4.371 125.441 121.223 -0.256 0.000 2.349 96 L HA 0.422 4.763 4.340 0.000 0.000 0.278 96 L C 0.162 176.964 176.870 -0.113 0.000 0.996 96 L CA -0.813 53.930 54.840 -0.162 0.000 0.825 96 L CB 2.078 44.027 42.059 -0.184 0.000 1.243 96 L HN 0.787 nan 8.230 nan 0.000 0.412 97 T N -2.366 112.160 114.554 -0.046 0.000 2.936 97 T HA 0.349 4.700 4.350 0.000 0.000 0.282 97 T C 0.384 175.101 174.700 0.028 0.000 1.003 97 T CA -0.543 61.503 62.100 -0.090 0.000 1.005 97 T CB 0.922 69.736 68.868 -0.090 0.000 1.097 97 T HN 0.679 nan 8.240 nan 0.000 0.532 98 H N -1.361 117.702 119.070 -0.011 0.000 2.604 98 H HA -0.118 4.438 4.556 0.000 0.000 0.321 98 H C -0.184 175.195 175.328 0.085 0.000 1.132 98 H CA 0.282 56.337 56.048 0.013 0.000 1.129 98 H CB -2.138 27.657 29.762 0.055 0.000 1.526 98 H HN 0.519 nan 8.280 nan 0.000 0.415 99 V N 2.029 121.980 119.914 0.061 0.000 2.557 99 V HA -0.078 4.042 4.120 0.000 0.000 0.301 99 V C 1.142 177.312 176.094 0.127 0.000 1.026 99 V CA 0.587 62.946 62.300 0.098 0.000 1.137 99 V CB 0.402 32.203 31.823 -0.037 0.000 0.917 99 V HN 0.354 nan 8.190 nan 0.000 0.484 100 H N 6.601 125.655 119.070 -0.026 0.000 2.488 100 H HA 0.310 4.867 4.556 0.001 0.000 0.347 100 H C -1.508 173.757 175.328 -0.106 0.000 1.174 100 H CA -1.952 54.055 56.048 -0.069 0.000 1.307 100 H CB 0.455 30.173 29.762 -0.074 0.000 1.517 100 H HN 0.304 nan 8.280 nan 0.000 0.554 101 P HA -0.198 nan 4.420 nan 0.000 0.216 101 P C 0.841 178.109 177.300 -0.053 0.000 1.154 101 P CA 1.444 64.351 63.100 -0.321 0.000 0.865 101 P CB 0.378 31.689 31.700 -0.649 0.000 0.789 102 Q N -1.065 118.743 119.800 0.014 0.000 2.365 102 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 102 Q C 0.925 176.991 176.000 0.109 0.000 0.929 102 Q CA 0.669 56.505 55.803 0.056 0.000 0.948 102 Q CB -0.731 28.026 28.738 0.033 0.000 1.043 102 Q HN 0.331 nan 8.270 nan 0.000 0.505 103 D N 0.307 120.798 120.400 0.150 0.000 2.348 103 D HA -0.025 4.615 4.640 0.000 0.000 0.216 103 D C 0.818 177.307 176.300 0.314 0.000 0.970 103 D CA 0.369 54.536 54.000 0.279 0.000 0.889 103 D CB -0.093 40.875 40.800 0.280 0.000 0.912 103 D HN 0.200 nan 8.370 nan 0.000 0.524 104 G N -0.581 108.342 108.800 0.205 0.000 2.484 104 G HA2 0.421 4.381 3.960 0.000 0.000 0.235 104 G HA3 0.421 4.381 3.960 0.000 0.000 0.235 104 G C 0.606 175.620 174.900 0.191 0.000 1.282 104 G CA 0.407 45.627 45.100 0.200 0.000 0.857 104 G HN 0.379 nan 8.290 nan 0.000 0.571 105 G N 0.495 109.410 108.800 0.192 0.000 2.373 105 G HA2 0.320 4.280 3.960 0.000 0.000 0.250 105 G HA3 0.320 4.280 3.960 0.000 0.000 0.250 105 G C -0.922 174.039 174.900 0.101 0.000 1.304 105 G CA -0.498 44.662 45.100 0.099 0.000 0.948 105 G HN 0.805 nan 8.290 nan 0.000 0.474 106 R N -0.247 120.229 120.500 -0.039 0.000 2.439 106 R HA 0.656 4.997 4.340 0.000 0.000 0.310 106 R C -1.663 174.531 176.300 -0.176 0.000 0.955 106 R CA -0.652 55.414 56.100 -0.056 0.000 0.853 106 R CB 0.939 31.206 30.300 -0.053 0.000 1.171 106 R HN 0.470 nan 8.270 nan 0.000 0.449 107 Y N 3.403 123.666 120.300 -0.063 0.000 2.334 107 Y HA 0.321 4.872 4.550 0.000 0.000 0.336 107 Y C -0.830 175.099 175.900 0.048 0.000 0.960 107 Y CA -0.517 57.656 58.100 0.122 0.000 1.164 107 Y CB 1.137 39.715 38.460 0.197 0.000 1.155 107 Y HN 0.497 nan 8.280 nan 0.000 0.478 108 W N 3.369 124.812 121.300 0.239 0.000 2.361 108 W HA 0.484 5.145 4.660 0.001 0.000 0.309 108 W C -0.371 175.979 176.519 -0.281 0.000 1.122 108 W CA -0.661 56.691 57.345 0.013 0.000 1.208 108 W CB 1.173 30.612 29.460 -0.036 0.000 1.246 108 W HN 0.469 nan 8.180 nan 0.000 0.490 109 c N 5.854 124.153 118.600 -0.501 0.000 2.256 109 c HA 0.377 4.948 4.570 0.000 0.000 0.333 109 c C 0.084 173.937 174.090 -0.395 0.000 1.183 109 c CA -0.315 55.366 56.329 -1.080 0.000 1.692 109 c CB -1.021 40.773 42.510 -1.194 0.000 2.274 109 c HN 0.674 nan 8.230 nan 0.000 0.509 110 Q N 4.675 124.282 119.800 -0.322 0.000 2.316 110 Q HA 0.720 5.060 4.340 0.000 0.000 0.264 110 Q C -1.540 174.357 176.000 -0.172 0.000 0.987 110 Q CA -0.462 55.250 55.803 -0.152 0.000 0.852 110 Q CB 1.671 30.354 28.738 -0.092 0.000 1.287 110 Q HN 0.681 nan 8.270 nan 0.000 0.448 111 V N 2.182 122.005 119.914 -0.151 0.000 2.588 111 V HA 0.909 5.029 4.120 0.000 0.000 0.304 111 V C -0.838 175.173 176.094 -0.138 0.000 1.042 111 V CA -0.605 61.568 62.300 -0.213 0.000 0.877 111 V CB 1.408 32.980 31.823 -0.418 0.000 0.996 111 V HN 0.871 nan 8.190 nan 0.000 0.425 112 A N 3.470 126.234 122.820 -0.092 0.000 2.515 112 A HA 0.727 5.048 4.320 0.000 0.000 0.298 112 A C -0.691 176.916 177.584 0.037 0.000 1.059 112 A CA -0.764 51.261 52.037 -0.019 0.000 0.698 112 A CB 1.467 20.468 19.000 0.002 0.000 1.289 112 A HN 0.763 nan 8.150 nan 0.000 0.404 113 Q N 0.583 120.414 119.800 0.051 0.000 2.369 113 Q HA -0.059 4.282 4.340 0.000 0.000 0.295 113 Q C 0.127 176.254 176.000 0.212 0.000 1.075 113 Q CA 0.209 56.062 55.803 0.084 0.000 0.941 113 Q CB 0.561 29.338 28.738 0.064 0.000 1.260 113 Q HN 0.812 nan 8.270 nan 0.000 0.417 114 W N 0.655 121.954 121.300 -0.001 0.000 2.342 114 W HA -0.089 4.572 4.660 0.000 0.000 0.297 114 W C 1.149 177.659 176.519 -0.016 0.000 1.213 114 W CA 0.636 57.975 57.345 -0.009 0.000 1.251 114 W CB -0.423 29.036 29.460 -0.002 0.000 1.136 114 W HN 0.371 nan 8.180 nan 0.000 0.526 115 S N 0.185 116.024 115.700 0.232 0.000 2.566 115 S HA 0.464 4.934 4.470 0.000 0.000 0.324 115 S C -0.446 174.204 174.600 0.084 0.000 1.081 115 S CA -0.676 57.597 58.200 0.120 0.000 1.105 115 S CB -0.056 63.205 63.200 0.101 0.000 0.981 115 S HN -0.006 nan 8.310 nan 0.000 0.464 116 I N 6.524 127.130 120.570 0.060 0.000 2.278 116 I HA 0.214 4.384 4.170 0.000 0.000 0.300 116 I C 1.639 177.781 176.117 0.042 0.000 1.174 116 I CA -0.206 61.121 61.300 0.047 0.000 1.347 116 I CB 0.121 38.136 38.000 0.024 0.000 1.473 116 I HN 0.634 nan 8.210 nan 0.000 0.595 117 R N 2.201 122.734 120.500 0.055 0.000 2.115 117 R HA -0.049 4.291 4.340 0.000 0.000 0.230 117 R C 0.850 177.185 176.300 0.059 0.000 1.111 117 R CA 1.237 57.368 56.100 0.052 0.000 0.976 117 R CB -0.063 30.270 30.300 0.056 0.000 0.870 117 R HN 0.714 nan 8.270 nan 0.000 0.445 118 T N -4.099 110.504 114.554 0.082 0.000 2.841 118 T HA 0.198 4.548 4.350 0.000 0.000 0.296 118 T C 0.389 175.110 174.700 0.034 0.000 1.166 118 T CA -0.937 61.217 62.100 0.090 0.000 1.007 118 T CB 2.072 71.089 68.868 0.249 0.000 1.253 118 T HN -0.033 nan 8.240 nan 0.000 0.511 119 E N -0.243 119.903 120.200 -0.090 0.000 2.338 119 E HA 0.012 4.362 4.350 0.000 0.000 0.197 119 E C 0.891 177.397 176.600 -0.157 0.000 1.007 119 E CA 0.900 57.198 56.400 -0.170 0.000 0.849 119 E CB -0.438 29.051 29.700 -0.352 0.000 0.774 119 E HN 0.654 nan 8.360 nan 0.000 0.506 120 F N 0.060 120.013 119.950 0.006 0.000 2.451 120 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 120 F C 2.283 178.092 175.800 0.014 0.000 1.101 120 F CA 0.700 58.707 58.000 0.012 0.000 1.436 120 F CB -0.005 39.004 39.000 0.014 0.000 1.074 120 F HN 0.037 nan 8.300 nan 0.000 0.553 121 G N -0.174 108.725 108.800 0.166 0.000 2.985 121 G HA2 0.215 4.176 3.960 0.000 0.000 0.209 121 G HA3 0.215 4.176 3.960 0.000 0.000 0.209 121 G C -0.031 174.905 174.900 0.059 0.000 1.165 121 G CA 0.024 45.189 45.100 0.108 0.000 0.776 121 G HN 0.249 nan 8.290 nan 0.000 0.541 122 L N -0.428 120.818 121.223 0.038 0.000 2.388 122 L HA 0.748 5.088 4.340 0.000 0.000 0.264 122 L C -2.021 174.855 176.870 0.010 0.000 0.998 122 L CA -0.928 53.915 54.840 0.005 0.000 0.817 122 L CB 2.876 44.923 42.059 -0.021 0.000 1.338 122 L HN -0.059 nan 8.230 nan 0.000 0.414 123 D N 2.375 122.776 120.400 0.002 0.000 2.570 123 D HA 0.870 5.510 4.640 0.000 0.000 0.244 123 D C -1.762 174.546 176.300 0.012 0.000 1.178 123 D CA 0.012 54.024 54.000 0.019 0.000 0.881 123 D CB 2.661 43.492 40.800 0.051 0.000 1.453 123 D HN 0.850 nan 8.370 nan 0.000 0.447 124 A N 1.332 124.187 122.820 0.058 0.000 2.566 124 A HA 0.725 5.046 4.320 0.000 0.000 0.297 124 A C -1.318 176.408 177.584 0.238 0.000 1.059 124 A CA -0.740 51.369 52.037 0.120 0.000 0.691 124 A CB 1.437 20.515 19.000 0.130 0.000 1.282 124 A HN 0.378 nan 8.150 nan 0.000 0.401 125 K N 0.408 120.925 120.400 0.194 0.000 2.482 125 K HA 0.720 5.040 4.320 0.000 0.000 0.257 125 K C -0.546 175.967 176.600 -0.145 0.000 0.969 125 K CA -0.570 55.774 56.287 0.095 0.000 0.842 125 K CB 2.389 34.904 32.500 0.026 0.000 1.359 125 K HN 0.913 nan 8.250 nan 0.000 0.441 126 S N -0.134 115.249 115.700 -0.529 0.000 2.578 126 S HA 0.658 5.128 4.470 0.000 0.000 0.301 126 S C -0.573 173.842 174.600 -0.307 0.000 1.091 126 S CA -0.662 57.062 58.200 -0.794 0.000 1.032 126 S CB 1.462 63.638 63.200 -1.706 0.000 1.064 126 S HN 0.221 nan 8.310 nan 0.000 0.508 127 V N 2.667 122.507 119.914 -0.124 0.000 2.483 127 V HA 0.406 4.527 4.120 0.000 0.000 0.297 127 V C -0.264 175.861 176.094 0.051 0.000 1.027 127 V CA -0.836 61.477 62.300 0.023 0.000 0.855 127 V CB 1.597 33.506 31.823 0.143 0.000 0.995 127 V HN 0.868 nan 8.190 nan 0.000 0.424 128 V N 5.746 125.676 119.914 0.026 0.000 2.614 128 V HA 0.284 4.405 4.120 0.000 0.000 0.291 128 V C -0.064 176.083 176.094 0.088 0.000 1.049 128 V CA -0.229 62.112 62.300 0.069 0.000 1.038 128 V CB 1.477 33.320 31.823 0.034 0.000 0.980 128 V HN 0.643 nan 8.190 nan 0.000 0.481 129 L N 6.661 127.973 121.223 0.148 0.000 2.280 129 L HA 0.484 4.825 4.340 0.000 0.000 0.287 129 L C -0.116 176.815 176.870 0.102 0.000 1.023 129 L CA -0.085 54.807 54.840 0.087 0.000 0.819 129 L CB 0.936 43.040 42.059 0.075 0.000 1.212 129 L HN 0.540 nan 8.230 nan 0.000 0.420 130 K N 4.434 124.873 120.400 0.065 0.000 2.211 130 K HA 0.538 4.859 4.320 0.000 0.000 0.275 130 K C -1.081 175.563 176.600 0.073 0.000 1.024 130 K CA -0.707 55.623 56.287 0.072 0.000 0.887 130 K CB 1.823 34.358 32.500 0.057 0.000 1.084 130 K HN 0.402 nan 8.250 nan 0.000 0.463 131 V N 3.464 123.440 119.914 0.104 0.000 2.333 131 V HA 0.083 4.203 4.120 0.000 0.000 0.274 131 V C 0.085 176.268 176.094 0.149 0.000 1.028 131 V CA -0.790 61.586 62.300 0.128 0.000 0.851 131 V CB 1.107 33.021 31.823 0.153 0.000 1.000 131 V HN 0.793 nan 8.190 nan 0.000 0.456 132 T N 4.122 118.750 114.554 0.123 0.000 2.908 132 T HA 0.336 4.686 4.350 0.000 0.000 0.301 132 T C 1.349 176.074 174.700 0.042 0.000 1.019 132 T CA 1.114 63.264 62.100 0.083 0.000 1.152 132 T CB 0.496 69.419 68.868 0.092 0.000 0.966 132 T HN 1.414 nan 8.240 nan 0.000 0.540 133 G N 2.297 111.061 108.800 -0.059 0.000 2.179 133 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 133 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 133 G C 0.408 174.978 174.900 -0.549 0.000 0.977 133 G CA 0.839 45.791 45.100 -0.247 0.000 0.641 133 G HN 0.884 nan 8.290 nan 0.000 0.533 134 H N -1.213 117.880 119.070 0.039 0.000 2.312 134 H HA 0.255 4.811 4.556 0.000 0.000 0.215 134 H C 1.779 177.132 175.328 0.042 0.000 0.870 134 H CA 0.627 56.700 56.048 0.041 0.000 0.982 134 H CB 0.171 29.962 29.762 0.047 0.000 1.330 134 H HN 0.310 nan 8.280 nan 0.000 0.399 135 T N 0.000 114.644 114.554 0.150 0.000 3.816 135 T HA 0.000 4.350 4.350 0.000 0.000 0.228 135 T CA 0.000 62.161 62.100 0.103 0.000 1.349 135 T CB 0.000 68.926 68.868 0.096 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658