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 1uos_1_D DATA FIRST_RESID 1 DATA SEQUENCE FCcPSHWSSY DRYcYKVFKQ EMTWADAEKF cTQQHTGSHL VSFHSTEEVD DATA SEQUENCE FVVKMTHQSL KSTFFWIGAN NIWNKCNWQW SDGTKPEYKE WHEEFEcLIS DATA SEQUENCE RTFDNQWLSA PcSDTYSFVc KFEA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.768 175.800 -0.054 0.000 0.967 1 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 1 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 2 C N 0.822 120.225 119.300 0.171 0.000 2.335 2 C HA 0.729 5.190 4.460 0.002 0.000 0.363 2 C C 0.050 175.081 174.990 0.067 0.000 1.198 2 C CA -0.706 58.364 59.018 0.086 0.000 2.279 2 C CB 1.077 28.850 27.740 0.054 0.000 2.334 2 C HN 0.845 nan 8.230 nan 0.000 0.559 3 c N 2.161 120.778 118.600 0.028 0.000 2.364 3 c HA 0.508 5.080 4.570 0.002 0.000 0.356 3 c C -1.979 172.129 174.090 0.029 0.000 1.201 3 c CA -0.591 55.724 56.329 -0.023 0.000 2.227 3 c CB 0.210 42.715 42.510 -0.007 0.000 2.387 3 c HN 0.728 nan 8.230 nan 0.000 0.546 4 P HA 0.122 nan 4.420 nan 0.000 0.269 4 P C -0.347 177.051 177.300 0.163 0.000 1.217 4 P CA 0.162 63.287 63.100 0.041 0.000 0.783 4 P CB 0.350 32.008 31.700 -0.070 0.000 0.898 5 S N 1.615 117.367 115.700 0.086 0.000 2.568 5 S HA 0.017 4.488 4.470 0.002 0.000 0.282 5 S C 0.272 174.913 174.600 0.069 0.000 1.338 5 S CA 0.266 58.431 58.200 -0.057 0.000 1.045 5 S CB -0.413 62.593 63.200 -0.323 0.000 0.873 5 S HN 0.608 nan 8.310 nan 0.000 0.516 6 H N -1.830 117.374 119.070 0.223 0.000 3.022 6 H HA -0.130 4.427 4.556 0.002 0.000 0.258 6 H C -1.104 174.277 175.328 0.089 0.000 1.212 6 H CA 0.966 57.087 56.048 0.122 0.000 1.126 6 H CB -1.876 27.928 29.762 0.070 0.000 1.267 6 H HN 0.596 nan 8.280 nan 0.000 0.345 7 W N -0.029 121.350 121.300 0.131 0.000 2.936 7 W HA 0.633 5.295 4.660 0.002 0.000 0.338 7 W C -0.031 176.563 176.519 0.126 0.000 1.121 7 W CA -0.292 57.124 57.345 0.118 0.000 1.209 7 W CB 1.423 30.949 29.460 0.110 0.000 1.420 7 W HN -0.092 nan 8.180 nan 0.000 0.516 8 S N 0.936 116.888 115.700 0.419 0.000 2.651 8 S HA 0.693 5.164 4.470 0.002 0.000 0.291 8 S C -0.348 174.536 174.600 0.473 0.000 1.141 8 S CA -0.749 57.701 58.200 0.416 0.000 1.027 8 S CB 1.499 64.972 63.200 0.455 0.000 1.043 8 S HN 0.358 nan 8.310 nan 0.000 0.530 9 S N 1.349 117.273 115.700 0.373 0.000 2.513 9 S HA 0.767 5.239 4.470 0.002 0.000 0.299 9 S C -1.408 173.229 174.600 0.060 0.000 1.087 9 S CA -0.606 57.737 58.200 0.239 0.000 1.012 9 S CB 1.295 64.563 63.200 0.113 0.000 1.044 9 S HN 0.756 nan 8.310 nan 0.000 0.485 10 Y N 1.657 121.891 120.300 -0.111 0.000 2.482 10 Y HA 0.408 4.959 4.550 0.002 0.000 0.334 10 Y C 0.072 175.968 175.900 -0.008 0.000 1.091 10 Y CA 0.171 58.034 58.100 -0.395 0.000 1.027 10 Y CB 1.363 39.025 38.460 -1.329 0.000 1.306 10 Y HN 1.108 nan 8.280 nan 0.000 0.446 11 D N 2.214 122.143 120.400 -0.784 0.000 3.845 11 D HA -0.315 4.326 4.640 0.002 0.000 0.144 11 D C 0.346 176.574 176.300 -0.120 0.000 0.889 11 D CA 2.768 56.533 54.000 -0.391 0.000 1.096 11 D CB -0.442 40.302 40.800 -0.093 0.000 0.515 11 D HN 0.813 nan 8.370 nan 0.000 0.525 12 R N 0.228 120.723 120.500 -0.008 0.000 2.700 12 R HA 0.319 4.660 4.340 0.002 0.000 0.399 12 R C -0.645 175.429 176.300 -0.377 0.000 1.115 12 R CA -0.417 55.581 56.100 -0.170 0.000 1.058 12 R CB 0.058 30.229 30.300 -0.215 0.000 1.389 12 R HN 0.347 nan 8.270 nan 0.000 0.582 13 Y N -0.352 119.889 120.300 -0.097 0.000 2.630 13 Y HA 0.510 5.061 4.550 0.002 0.000 0.337 13 Y C -0.088 175.572 175.900 -0.401 0.000 1.051 13 Y CA -0.883 57.045 58.100 -0.287 0.000 1.121 13 Y CB 1.906 40.188 38.460 -0.297 0.000 1.299 13 Y HN 0.018 nan 8.280 nan 0.000 0.498 14 c N 1.435 119.666 118.600 -0.615 0.000 2.408 14 c HA 0.648 5.219 4.570 0.002 0.000 0.321 14 c C -1.200 172.692 174.090 -0.330 0.000 1.245 14 c CA -1.251 54.762 56.329 -0.527 0.000 1.523 14 c CB -0.530 41.242 42.510 -1.230 0.000 2.178 14 c HN 0.636 nan 8.230 nan 0.000 0.488 15 Y N 0.927 121.452 120.300 0.375 0.000 2.536 15 Y HA 0.709 5.261 4.550 0.002 0.000 0.347 15 Y C 0.057 176.115 175.900 0.263 0.000 1.000 15 Y CA -0.855 57.493 58.100 0.414 0.000 1.051 15 Y CB 1.504 40.193 38.460 0.381 0.000 1.259 15 Y HN 0.547 nan 8.280 nan 0.000 0.468 16 K N 1.537 121.974 120.400 0.062 0.000 2.565 16 K HA 0.538 4.859 4.320 0.002 0.000 0.251 16 K C -2.151 174.197 176.600 -0.420 0.000 0.956 16 K CA -0.710 55.274 56.287 -0.506 0.000 0.809 16 K CB 2.330 33.868 32.500 -1.604 0.000 1.267 16 K HN 0.576 nan 8.250 nan 0.000 0.438 17 V N 5.138 124.758 119.914 -0.491 0.000 2.509 17 V HA 0.586 4.708 4.120 0.002 0.000 0.284 17 V C -1.415 174.252 176.094 -0.712 0.000 1.047 17 V CA -0.166 61.865 62.300 -0.447 0.000 0.952 17 V CB 0.465 32.053 31.823 -0.390 0.000 0.988 17 V HN 0.632 nan 8.190 nan 0.000 0.469 18 F N 5.442 125.060 119.950 -0.553 0.000 2.467 18 F HA 0.565 5.093 4.527 0.002 0.000 0.336 18 F C 1.073 176.504 175.800 -0.615 0.000 1.123 18 F CA -0.629 56.983 58.000 -0.646 0.000 0.964 18 F CB 2.229 40.638 39.000 -0.985 0.000 1.136 18 F HN 0.484 nan 8.300 nan 0.000 0.447 19 K N 0.966 121.218 120.400 -0.246 0.000 2.116 19 K HA -0.042 4.279 4.320 0.002 0.000 0.203 19 K C 0.202 176.724 176.600 -0.130 0.000 1.052 19 K CA 0.526 56.707 56.287 -0.177 0.000 0.952 19 K CB -0.022 32.397 32.500 -0.136 0.000 0.729 19 K HN 0.628 nan 8.250 nan 0.000 0.446 20 Q N 1.832 121.553 119.800 -0.130 0.000 2.368 20 Q HA -0.096 4.245 4.340 0.002 0.000 0.331 20 Q C -0.758 175.248 176.000 0.009 0.000 1.086 20 Q CA 0.923 56.680 55.803 -0.076 0.000 1.031 20 Q CB 0.150 28.810 28.738 -0.131 0.000 1.125 20 Q HN 0.097 nan 8.270 nan 0.000 0.389 21 E N 2.696 122.919 120.200 0.038 0.000 2.130 21 E HA 0.318 4.670 4.350 0.002 0.000 0.284 21 E C -0.491 176.188 176.600 0.133 0.000 1.018 21 E CA -0.073 56.383 56.400 0.093 0.000 0.817 21 E CB 0.681 30.389 29.700 0.013 0.000 1.078 21 E HN 0.466 nan 8.360 nan 0.000 0.396 22 M N 0.844 120.598 119.600 0.256 0.000 2.719 22 M HA 0.312 4.794 4.480 0.002 0.000 0.291 22 M C 0.278 176.810 176.300 0.387 0.000 1.264 22 M CA -1.001 54.424 55.300 0.210 0.000 0.811 22 M CB 2.035 34.689 32.600 0.090 0.000 1.756 22 M HN 0.407 nan 8.290 nan 0.000 0.464 23 T N -2.533 112.198 114.554 0.294 0.000 2.788 23 T HA 0.086 4.437 4.350 0.002 0.000 0.287 23 T C 0.517 175.352 174.700 0.226 0.000 1.007 23 T CA -0.270 62.085 62.100 0.426 0.000 1.005 23 T CB 0.852 69.843 68.868 0.205 0.000 1.012 23 T HN 0.802 nan 8.240 nan 0.000 0.530 24 W N 1.297 122.411 121.300 -0.309 0.000 2.332 24 W HA -0.049 4.612 4.660 0.002 0.000 0.321 24 W C 2.624 178.812 176.519 -0.551 0.000 1.219 24 W CA 2.440 59.105 57.345 -1.133 0.000 1.277 24 W CB -0.904 27.712 29.460 -1.406 0.000 1.161 24 W HN 0.897 nan 8.180 nan 0.000 0.476 25 A N 0.115 122.882 122.820 -0.088 0.000 1.917 25 A HA -0.280 4.041 4.320 0.002 0.000 0.219 25 A C 1.713 179.134 177.584 -0.273 0.000 1.182 25 A CA 2.370 54.336 52.037 -0.118 0.000 0.633 25 A CB -1.077 17.924 19.000 0.002 0.000 0.819 25 A HN 0.384 nan 8.150 nan 0.000 0.448 26 D N -0.242 120.030 120.400 -0.214 0.000 2.123 26 D HA 0.021 4.662 4.640 0.002 0.000 0.200 26 D C 2.307 178.408 176.300 -0.332 0.000 0.976 26 D CA 1.408 55.298 54.000 -0.184 0.000 0.831 26 D CB -0.530 40.222 40.800 -0.079 0.000 0.974 26 D HN 0.417 nan 8.370 nan 0.000 0.469 27 A N 1.104 123.584 122.820 -0.567 0.000 1.883 27 A HA -0.243 4.078 4.320 0.002 0.000 0.217 27 A C 2.150 179.228 177.584 -0.844 0.000 1.186 27 A CA 2.082 53.467 52.037 -1.087 0.000 0.624 27 A CB -0.576 17.622 19.000 -1.335 0.000 0.822 27 A HN 0.171 nan 8.150 nan 0.000 0.444 28 E N 0.263 119.955 120.200 -0.846 0.000 2.058 28 E HA -0.231 4.120 4.350 0.002 0.000 0.194 28 E C 1.988 178.386 176.600 -0.337 0.000 0.997 28 E CA 2.067 58.078 56.400 -0.647 0.000 0.801 28 E CB -0.280 28.871 29.700 -0.915 0.000 0.746 28 E HN 0.601 nan 8.360 nan 0.000 0.450 29 K N -0.932 119.303 120.400 -0.275 0.000 2.032 29 K HA -0.178 4.143 4.320 0.002 0.000 0.209 29 K C 2.113 178.636 176.600 -0.129 0.000 1.048 29 K CA 1.521 57.712 56.287 -0.159 0.000 0.927 29 K CB -0.559 31.875 32.500 -0.111 0.000 0.712 29 K HN 0.215 nan 8.250 nan 0.000 0.441 30 F N 1.214 121.008 119.950 -0.261 0.000 2.091 30 F HA -0.329 4.199 4.527 0.002 0.000 0.299 30 F C 2.142 177.826 175.800 -0.194 0.000 1.103 30 F CA 1.734 59.605 58.000 -0.215 0.000 1.228 30 F CB -0.590 38.271 39.000 -0.232 0.000 0.984 30 F HN 0.136 nan 8.300 nan 0.000 0.477 31 c N -0.213 118.363 118.600 -0.040 0.000 2.413 31 c HA -0.199 4.373 4.570 0.002 0.000 0.277 31 c C 2.752 176.773 174.090 -0.115 0.000 1.265 31 c CA 1.818 58.144 56.329 -0.006 0.000 1.752 31 c CB -1.476 41.068 42.510 0.056 0.000 1.998 31 c HN 0.573 nan 8.230 nan 0.000 0.489 32 T N 0.501 114.935 114.554 -0.200 0.000 2.803 32 T HA -0.207 4.144 4.350 0.002 0.000 0.269 32 T C 1.661 176.228 174.700 -0.222 0.000 1.052 32 T CA 1.511 63.462 62.100 -0.250 0.000 1.136 32 T CB -0.265 68.472 68.868 -0.220 0.000 0.864 32 T HN 0.696 nan 8.240 nan 0.000 0.467 33 Q N -0.055 119.592 119.800 -0.255 0.000 2.424 33 Q HA 0.089 4.430 4.340 0.002 0.000 0.204 33 Q C 2.282 178.135 176.000 -0.246 0.000 0.933 33 Q CA 0.351 55.999 55.803 -0.259 0.000 0.929 33 Q CB 0.150 28.709 28.738 -0.297 0.000 1.037 33 Q HN 0.376 nan 8.270 nan 0.000 0.511 34 Q N -0.387 119.284 119.800 -0.215 0.000 2.245 34 Q HA 0.017 4.358 4.340 0.002 0.000 0.201 34 Q C 0.563 176.634 176.000 0.118 0.000 0.955 34 Q CA 1.123 56.924 55.803 -0.004 0.000 0.870 34 Q CB 0.372 29.232 28.738 0.203 0.000 0.945 34 Q HN 0.335 nan 8.270 nan 0.000 0.461 35 H N -1.187 117.782 119.070 -0.167 0.000 2.969 35 H HA 0.087 4.645 4.556 0.002 0.000 0.304 35 H C -1.023 174.027 175.328 -0.462 0.000 1.400 35 H CA 0.035 55.832 56.048 -0.418 0.000 1.182 35 H CB 0.981 30.241 29.762 -0.837 0.000 1.865 35 H HN 0.075 nan 8.280 nan 0.000 0.512 36 T N -0.446 113.742 114.554 -0.610 0.000 2.930 36 T HA 0.375 4.726 4.350 0.002 0.000 0.306 36 T C 1.323 175.922 174.700 -0.168 0.000 1.045 36 T CA 0.611 62.514 62.100 -0.329 0.000 1.134 36 T CB 0.656 69.321 68.868 -0.337 0.000 0.961 36 T HN 1.070 nan 8.240 nan 0.000 0.545 37 G N 1.329 110.065 108.800 -0.106 0.000 2.175 37 G HA2 -0.291 3.671 3.960 0.002 0.000 0.265 37 G HA3 -0.291 3.671 3.960 0.002 0.000 0.265 37 G C 0.249 175.208 174.900 0.097 0.000 0.979 37 G CA 0.330 45.452 45.100 0.036 0.000 0.663 37 G HN 1.219 nan 8.290 nan 0.000 0.533 38 S N 0.321 115.981 115.700 -0.066 0.000 2.537 38 S HA 0.688 5.159 4.470 0.002 0.000 0.275 38 S C 0.147 174.605 174.600 -0.236 0.000 1.272 38 S CA -0.323 57.920 58.200 0.072 0.000 1.050 38 S CB 0.565 63.876 63.200 0.183 0.000 0.961 38 S HN 0.429 nan 8.310 nan 0.000 0.496 39 H N 1.736 120.904 119.070 0.163 0.000 2.933 39 H HA 0.335 4.892 4.556 0.002 0.000 0.310 39 H C -0.678 174.693 175.328 0.071 0.000 1.351 39 H CA -0.744 55.340 56.048 0.059 0.000 1.137 39 H CB 0.624 30.404 29.762 0.031 0.000 1.853 39 H HN 0.458 nan 8.280 nan 0.000 0.539 40 L N 1.753 123.044 121.223 0.113 0.000 2.483 40 L HA 0.026 4.368 4.340 0.002 0.000 0.276 40 L C 0.510 177.424 176.870 0.073 0.000 1.213 40 L CA -0.376 54.501 54.840 0.061 0.000 0.843 40 L CB 0.427 42.413 42.059 -0.122 0.000 1.107 40 L HN 0.275 nan 8.230 nan 0.000 0.487 41 V N 1.212 121.169 119.914 0.072 0.000 2.928 41 V HA 0.115 4.236 4.120 0.002 0.000 0.307 41 V C 0.506 176.390 176.094 -0.350 0.000 1.105 41 V CA -0.325 61.908 62.300 -0.111 0.000 1.223 41 V CB 0.432 32.105 31.823 -0.250 0.000 0.930 41 V HN 0.894 nan 8.190 nan 0.000 0.499 42 S N 2.406 117.840 115.700 -0.444 0.000 2.570 42 S HA 0.841 5.313 4.470 0.002 0.000 0.286 42 S C -1.169 173.051 174.600 -0.634 0.000 1.099 42 S CA -0.769 57.144 58.200 -0.478 0.000 0.913 42 S CB 1.671 64.748 63.200 -0.206 0.000 1.085 42 S HN 0.471 nan 8.310 nan 0.000 0.480 43 F N 1.069 120.845 119.950 -0.290 0.000 2.520 43 F HA 0.507 5.035 4.527 0.002 0.000 0.322 43 F C 0.958 176.527 175.800 -0.386 0.000 1.103 43 F CA -0.830 57.075 58.000 -0.158 0.000 0.926 43 F CB 1.956 41.031 39.000 0.124 0.000 1.154 43 F HN 0.720 nan 8.300 nan 0.000 0.453 44 H N 0.943 120.223 119.070 0.351 0.000 2.885 44 H HA 0.269 4.826 4.556 0.002 0.000 0.254 44 H C -0.542 174.904 175.328 0.197 0.000 1.185 44 H CA -0.014 56.171 56.048 0.229 0.000 1.029 44 H CB 0.944 30.792 29.762 0.144 0.000 1.743 44 H HN 0.545 nan 8.280 nan 0.000 0.632 45 S N -1.487 114.377 115.700 0.274 0.000 2.597 45 S HA 0.132 4.603 4.470 0.002 0.000 0.274 45 S C 0.584 175.254 174.600 0.116 0.000 1.132 45 S CA -0.400 57.911 58.200 0.185 0.000 0.835 45 S CB 1.584 64.908 63.200 0.207 0.000 1.092 45 S HN -0.076 nan 8.310 nan 0.000 0.457 46 T N 1.771 116.359 114.554 0.057 0.000 2.737 46 T HA -0.031 4.320 4.350 0.002 0.000 0.265 46 T C 1.408 176.110 174.700 0.003 0.000 1.038 46 T CA 2.125 64.222 62.100 -0.004 0.000 1.144 46 T CB -0.648 68.211 68.868 -0.016 0.000 0.866 46 T HN 0.758 nan 8.240 nan 0.000 0.434 47 E N 1.215 121.451 120.200 0.061 0.000 2.114 47 E HA -0.186 4.166 4.350 0.002 0.000 0.199 47 E C 2.113 178.684 176.600 -0.048 0.000 1.008 47 E CA 1.348 57.797 56.400 0.082 0.000 0.810 47 E CB -0.225 29.606 29.700 0.218 0.000 0.739 47 E HN 0.622 nan 8.360 nan 0.000 0.456 48 E N 0.199 120.388 120.200 -0.018 0.000 2.072 48 E HA -0.163 4.188 4.350 0.002 0.000 0.191 48 E C 1.952 178.510 176.600 -0.070 0.000 0.985 48 E CA 1.268 57.567 56.400 -0.169 0.000 0.801 48 E CB 0.143 29.976 29.700 0.222 0.000 0.750 48 E HN 0.118 nan 8.360 nan 0.000 0.452 49 V N 1.867 121.686 119.914 -0.159 0.000 2.343 49 V HA -0.262 3.859 4.120 0.002 0.000 0.247 49 V C 1.947 177.912 176.094 -0.216 0.000 1.051 49 V CA 2.063 64.056 62.300 -0.512 0.000 1.036 49 V CB -0.634 30.861 31.823 -0.547 0.000 0.654 49 V HN 0.277 nan 8.190 nan 0.000 0.451 50 D N -0.246 120.070 120.400 -0.139 0.000 2.106 50 D HA -0.229 4.412 4.640 0.002 0.000 0.191 50 D C 1.902 178.139 176.300 -0.105 0.000 0.997 50 D CA 1.749 55.693 54.000 -0.094 0.000 0.834 50 D CB -0.422 40.350 40.800 -0.046 0.000 0.956 50 D HN 0.449 nan 8.370 nan 0.000 0.448 51 F N 1.483 121.254 119.950 -0.297 0.000 2.065 51 F HA -0.264 4.264 4.527 0.002 0.000 0.298 51 F C 2.285 177.929 175.800 -0.260 0.000 1.112 51 F CA 2.048 59.840 58.000 -0.346 0.000 1.212 51 F CB -0.448 38.095 39.000 -0.762 0.000 0.975 51 F HN -0.050 nan 8.300 nan 0.000 0.476 52 V N -1.467 118.305 119.914 -0.237 0.000 2.667 52 V HA -0.120 4.002 4.120 0.002 0.000 0.252 52 V C 1.971 177.944 176.094 -0.202 0.000 1.065 52 V CA 1.639 63.796 62.300 -0.238 0.000 1.083 52 V CB -1.112 30.824 31.823 0.188 0.000 0.692 52 V HN 0.236 nan 8.190 nan 0.000 0.468 53 V N 0.625 120.481 119.914 -0.096 0.000 2.307 53 V HA -0.185 3.936 4.120 0.002 0.000 0.245 53 V C 2.780 178.808 176.094 -0.110 0.000 1.045 53 V CA 2.565 64.845 62.300 -0.034 0.000 1.024 53 V CB -0.781 31.032 31.823 -0.018 0.000 0.651 53 V HN 0.536 nan 8.190 nan 0.000 0.449 54 K N -0.294 119.999 120.400 -0.178 0.000 2.002 54 K HA -0.188 4.134 4.320 0.002 0.000 0.209 54 K C 2.249 178.725 176.600 -0.208 0.000 1.048 54 K CA 1.946 58.142 56.287 -0.152 0.000 0.930 54 K CB -0.338 32.061 32.500 -0.170 0.000 0.714 54 K HN 0.370 nan 8.250 nan 0.000 0.438 55 M N 0.706 120.052 119.600 -0.424 0.000 2.108 55 M HA -0.217 4.264 4.480 0.002 0.000 0.261 55 M C 2.087 178.192 176.300 -0.324 0.000 1.066 55 M CA 1.785 56.820 55.300 -0.442 0.000 1.107 55 M CB -0.168 32.003 32.600 -0.715 0.000 1.356 55 M HN 0.087 nan 8.290 nan 0.000 0.406 56 T N -1.456 112.894 114.554 -0.339 0.000 2.942 56 T HA -0.173 4.178 4.350 0.002 0.000 0.265 56 T C 1.470 176.036 174.700 -0.223 0.000 1.062 56 T CA 1.459 63.329 62.100 -0.384 0.000 1.139 56 T CB -0.376 68.062 68.868 -0.718 0.000 0.883 56 T HN 0.657 nan 8.240 nan 0.000 0.468 57 H N 1.239 120.184 119.070 -0.207 0.000 2.546 57 H HA 0.078 4.636 4.556 0.002 0.000 0.277 57 H C 1.804 177.061 175.328 -0.120 0.000 1.004 57 H CA 1.299 57.272 56.048 -0.124 0.000 1.231 57 H CB 0.134 29.849 29.762 -0.078 0.000 1.382 57 H HN 0.533 nan 8.280 nan 0.000 0.580 58 Q N -0.712 118.967 119.800 -0.201 0.000 2.172 58 Q HA 0.195 4.536 4.340 0.002 0.000 0.217 58 Q C 0.342 176.220 176.000 -0.204 0.000 0.832 58 Q CA 0.341 56.013 55.803 -0.218 0.000 1.010 58 Q CB 0.685 29.343 28.738 -0.134 0.000 1.133 58 Q HN 0.336 nan 8.270 nan 0.000 0.489 59 S N -0.500 115.067 115.700 -0.222 0.000 2.960 59 S HA 0.362 4.833 4.470 0.002 0.000 0.256 59 S C 0.613 175.091 174.600 -0.203 0.000 1.017 59 S CA -0.412 57.661 58.200 -0.212 0.000 1.144 59 S CB 0.143 63.199 63.200 -0.241 0.000 1.109 59 S HN 0.351 nan 8.310 nan 0.000 0.638 60 L N -0.902 120.203 121.223 -0.196 0.000 4.478 60 L HA 0.366 4.707 4.340 0.002 0.000 0.444 60 L C 0.878 177.657 176.870 -0.151 0.000 1.013 60 L CA -0.380 54.368 54.840 -0.154 0.000 1.688 60 L CB 0.042 42.020 42.059 -0.135 0.000 1.834 60 L HN -0.074 nan 8.230 nan 0.000 0.629 61 K N 0.178 120.441 120.400 -0.229 0.000 10.669 61 K HA -0.241 4.080 4.320 0.002 0.000 0.523 61 K C 0.534 177.019 176.600 -0.193 0.000 0.380 61 K CA 2.002 58.100 56.287 -0.316 0.000 1.946 61 K CB -1.270 31.107 32.500 -0.206 0.000 0.755 61 K HN 0.257 nan 8.250 nan 0.000 1.190 62 S N 0.913 116.575 115.700 -0.063 0.000 2.737 62 S HA 0.602 5.073 4.470 0.002 0.000 0.269 62 S C -0.953 173.621 174.600 -0.043 0.000 1.150 62 S CA 0.241 58.457 58.200 0.026 0.000 1.077 62 S CB 1.293 64.518 63.200 0.042 0.000 1.075 62 S HN 0.386 nan 8.310 nan 0.000 0.476 63 T N 2.834 117.332 114.554 -0.095 0.000 2.649 63 T HA 0.559 4.910 4.350 0.002 0.000 0.305 63 T C -1.682 172.818 174.700 -0.334 0.000 1.409 63 T CA -0.628 61.383 62.100 -0.149 0.000 1.021 63 T CB 0.400 69.288 68.868 0.034 0.000 1.726 63 T HN 0.363 nan 8.240 nan 0.000 0.475 64 F N 1.432 121.522 119.950 0.234 0.000 2.551 64 F HA 0.764 5.292 4.527 0.002 0.000 0.316 64 F C -0.729 175.167 175.800 0.160 0.000 1.089 64 F CA -1.090 56.971 58.000 0.103 0.000 0.915 64 F CB 1.682 40.648 39.000 -0.056 0.000 1.186 64 F HN 0.635 nan 8.300 nan 0.000 0.456 65 F N -0.821 119.192 119.950 0.104 0.000 2.576 65 F HA 0.601 5.129 4.527 0.002 0.000 0.313 65 F C -0.903 174.990 175.800 0.155 0.000 1.078 65 F CA -2.068 55.995 58.000 0.104 0.000 0.921 65 F CB 0.769 39.855 39.000 0.143 0.000 1.232 65 F HN 0.433 nan 8.300 nan 0.000 0.459 66 W N 2.734 124.195 121.300 0.267 0.000 2.209 66 W HA 0.360 5.022 4.660 0.003 0.000 0.344 66 W C -0.510 176.087 176.519 0.130 0.000 1.285 66 W CA -0.310 57.134 57.345 0.165 0.000 1.267 66 W CB 0.554 30.131 29.460 0.195 0.000 1.167 66 W HN 0.309 nan 8.180 nan 0.000 0.574 67 I N 1.408 122.211 120.570 0.389 0.000 2.785 67 I HA 0.271 4.442 4.170 0.002 0.000 0.302 67 I C 1.115 177.378 176.117 0.242 0.000 1.069 67 I CA -1.061 60.310 61.300 0.118 0.000 1.045 67 I CB 1.888 39.791 38.000 -0.161 0.000 1.236 67 I HN 0.501 nan 8.210 nan 0.000 0.429 68 G N 3.977 112.828 108.800 0.085 0.000 3.229 68 G HA2 0.349 4.310 3.960 0.002 0.000 0.214 68 G HA3 0.349 4.310 3.960 0.002 0.000 0.214 68 G C 0.129 175.175 174.900 0.244 0.000 1.256 68 G CA 0.477 45.701 45.100 0.208 0.000 1.042 68 G HN 0.711 nan 8.290 nan 0.000 0.497 69 A N 0.984 123.860 122.820 0.093 0.000 2.343 69 A HA 0.687 5.008 4.320 0.002 0.000 0.316 69 A C -0.294 176.929 177.584 -0.600 0.000 1.104 69 A CA -0.875 51.055 52.037 -0.179 0.000 0.768 69 A CB 1.290 20.189 19.000 -0.168 0.000 1.213 69 A HN 0.381 nan 8.150 nan 0.000 0.456 70 N N 1.211 119.434 118.700 -0.796 0.000 2.405 70 N HA 0.298 5.039 4.740 0.002 0.000 0.285 70 N C -0.725 174.433 175.510 -0.587 0.000 1.262 70 N CA -0.698 51.705 53.050 -1.079 0.000 0.773 70 N CB 0.749 38.094 38.487 -1.904 0.000 1.490 70 N HN 0.389 nan 8.380 nan 0.000 0.486 71 N N -0.023 118.409 118.700 -0.445 0.000 2.725 71 N HA -0.175 4.566 4.740 0.002 0.000 0.251 71 N C 0.969 176.295 175.510 -0.305 0.000 1.031 71 N CA 0.947 53.860 53.050 -0.228 0.000 0.720 71 N CB -1.607 36.822 38.487 -0.097 0.000 0.930 71 N HN 0.713 nan 8.380 nan 0.000 0.543 72 I N -4.998 115.292 120.570 -0.467 0.000 2.657 72 I HA -0.126 4.045 4.170 0.002 0.000 0.261 72 I C 1.231 176.888 176.117 -0.768 0.000 1.212 72 I CA 1.262 62.151 61.300 -0.685 0.000 1.453 72 I CB -0.252 37.190 38.000 -0.930 0.000 1.092 72 I HN 0.255 nan 8.210 nan 0.000 0.452 73 W N 0.802 122.037 121.300 -0.109 0.000 2.998 73 W HA 0.247 4.908 4.660 0.002 0.000 0.336 73 W C 1.686 178.160 176.519 -0.076 0.000 1.112 73 W CA -0.549 56.758 57.345 -0.062 0.000 1.682 73 W CB -0.147 29.301 29.460 -0.021 0.000 1.065 73 W HN 0.046 nan 8.180 nan 0.000 0.570 74 N N 0.998 119.679 118.700 -0.032 0.000 2.376 74 N HA -0.071 4.670 4.740 0.002 0.000 0.177 74 N C 1.299 176.784 175.510 -0.042 0.000 1.024 74 N CA 0.910 53.883 53.050 -0.128 0.000 0.893 74 N CB -0.149 38.221 38.487 -0.195 0.000 0.980 74 N HN 0.072 nan 8.380 nan 0.000 0.439 75 K N 0.057 120.435 120.400 -0.036 0.000 2.365 75 K HA 0.150 4.471 4.320 0.002 0.000 0.197 75 K C 0.240 176.836 176.600 -0.006 0.000 1.042 75 K CA 0.088 56.355 56.287 -0.032 0.000 0.987 75 K CB 0.000 32.456 32.500 -0.074 0.000 0.779 75 K HN 0.131 nan 8.250 nan 0.000 0.484 76 C N 2.192 121.503 119.300 0.017 0.000 2.796 76 C HA -0.047 4.415 4.460 0.002 0.000 0.394 76 C C 0.931 175.891 174.990 -0.050 0.000 1.276 76 C CA -0.637 58.333 59.018 -0.079 0.000 2.038 76 C CB -0.495 27.082 27.740 -0.272 0.000 2.709 76 C HN 0.488 nan 8.230 nan 0.000 0.709 77 N N 0.686 119.294 118.700 -0.152 0.000 2.678 77 N HA 0.199 4.940 4.740 0.002 0.000 0.231 77 N C -1.281 174.162 175.510 -0.112 0.000 1.038 77 N CA -0.454 52.562 53.050 -0.057 0.000 0.932 77 N CB 0.313 38.769 38.487 -0.052 0.000 1.176 77 N HN 0.652 nan 8.380 nan 0.000 0.511 78 W N 2.166 123.460 121.300 -0.009 0.000 2.315 78 W HA 0.332 4.993 4.660 0.001 0.000 0.316 78 W C 0.498 176.966 176.519 -0.086 0.000 1.211 78 W CA -0.406 56.924 57.345 -0.026 0.000 1.201 78 W CB 1.010 30.512 29.460 0.071 0.000 1.184 78 W HN 0.340 nan 8.180 nan 0.000 0.544 79 Q N 1.696 121.542 119.800 0.076 0.000 2.379 79 Q HA 0.333 4.675 4.340 0.002 0.000 0.278 79 Q C -1.469 174.500 176.000 -0.051 0.000 1.068 79 Q CA -0.891 54.915 55.803 0.006 0.000 0.816 79 Q CB 1.651 30.421 28.738 0.052 0.000 1.387 79 Q HN 0.538 nan 8.270 nan 0.000 0.413 80 W N 1.604 122.974 121.300 0.116 0.000 2.261 80 W HA 0.132 4.793 4.660 0.002 0.000 0.323 80 W C 1.567 178.123 176.519 0.062 0.000 1.243 80 W CA 0.065 57.459 57.345 0.082 0.000 1.210 80 W CB 1.170 30.662 29.460 0.053 0.000 1.149 80 W HN 0.816 nan 8.180 nan 0.000 0.562 81 S N 0.006 115.884 115.700 0.298 0.000 2.493 81 S HA -0.272 4.199 4.470 0.002 0.000 0.243 81 S C 1.164 175.856 174.600 0.153 0.000 0.991 81 S CA 1.586 59.892 58.200 0.176 0.000 0.957 81 S CB -0.342 62.943 63.200 0.142 0.000 0.756 81 S HN 0.657 nan 8.310 nan 0.000 0.521 82 D N 0.318 120.833 120.400 0.191 0.000 2.328 82 D HA 0.224 4.865 4.640 0.002 0.000 0.226 82 D C 1.446 177.818 176.300 0.119 0.000 1.066 82 D CA 0.654 54.725 54.000 0.118 0.000 0.861 82 D CB -0.446 40.396 40.800 0.070 0.000 0.912 82 D HN 0.535 nan 8.370 nan 0.000 0.521 83 G N 0.413 109.304 108.800 0.151 0.000 2.383 83 G HA2 -0.322 3.640 3.960 0.002 0.000 0.229 83 G HA3 -0.322 3.640 3.960 0.002 0.000 0.229 83 G C 0.670 175.662 174.900 0.153 0.000 1.089 83 G CA 0.575 45.750 45.100 0.125 0.000 0.640 83 G HN 0.832 nan 8.290 nan 0.000 0.510 84 T N -0.474 114.194 114.554 0.190 0.000 2.802 84 T HA 0.552 4.903 4.350 0.002 0.000 0.305 84 T C 0.201 175.091 174.700 0.318 0.000 1.053 84 T CA 0.790 63.018 62.100 0.213 0.000 1.058 84 T CB 1.645 70.615 68.868 0.171 0.000 0.988 84 T HN 0.396 nan 8.240 nan 0.000 0.539 85 K N 2.025 122.586 120.400 0.269 0.000 2.123 85 K HA 0.445 4.766 4.320 0.002 0.000 0.259 85 K C -2.315 174.498 176.600 0.354 0.000 0.960 85 K CA -2.633 53.807 56.287 0.255 0.000 0.872 85 K CB 0.987 33.586 32.500 0.164 0.000 1.079 85 K HN 0.475 nan 8.250 nan 0.000 0.440 86 P HA 0.000 nan 4.420 nan 0.000 0.259 86 P C -0.151 177.310 177.300 0.267 0.000 1.635 86 P CA 0.120 63.447 63.100 0.378 0.000 1.199 86 P CB 0.826 32.591 31.700 0.108 0.000 1.850 87 E N 2.634 122.997 120.200 0.271 0.000 2.006 87 E HA -0.150 4.201 4.350 0.002 0.000 0.192 87 E C -0.103 176.615 176.600 0.197 0.000 0.993 87 E CA 0.702 57.219 56.400 0.195 0.000 0.808 87 E CB -0.347 29.456 29.700 0.171 0.000 0.764 87 E HN 0.434 nan 8.360 nan 0.000 0.449 88 Y N 1.944 122.314 120.300 0.117 0.000 2.377 88 Y HA 0.093 4.644 4.550 0.002 0.000 0.330 88 Y C 0.088 176.048 175.900 0.099 0.000 1.108 88 Y CA -0.089 58.061 58.100 0.083 0.000 1.308 88 Y CB 0.485 38.971 38.460 0.043 0.000 1.216 88 Y HN -0.215 nan 8.280 nan 0.000 0.518 89 K N 5.740 125.750 120.400 -0.649 0.000 2.375 89 K HA 0.312 4.633 4.320 0.002 0.000 0.249 89 K C -1.389 174.801 176.600 -0.683 0.000 0.942 89 K CA -0.574 55.425 56.287 -0.480 0.000 0.806 89 K CB 1.935 34.372 32.500 -0.106 0.000 1.227 89 K HN 0.966 nan 8.250 nan 0.000 0.430 90 E N 3.022 122.937 120.200 -0.475 0.000 3.586 90 E HA 0.144 4.495 4.350 0.002 0.000 0.175 90 E C -1.088 175.404 176.600 -0.180 0.000 0.980 90 E CA -0.439 55.793 56.400 -0.279 0.000 1.391 90 E CB 0.315 29.920 29.700 -0.158 0.000 1.101 90 E HN 0.487 nan 8.360 nan 0.000 0.440 91 W N 0.582 121.783 121.300 -0.164 0.000 2.079 91 W HA 0.067 4.728 4.660 0.002 0.000 0.354 91 W C 0.934 177.416 176.519 -0.061 0.000 1.302 91 W CA 0.087 57.333 57.345 -0.166 0.000 1.281 91 W CB 0.352 29.654 29.460 -0.263 0.000 1.165 91 W HN 0.209 nan 8.180 nan 0.000 0.603 92 H N 1.709 120.887 119.070 0.180 0.000 2.556 92 H HA 0.145 4.702 4.556 0.002 0.000 0.310 92 H C -0.535 174.805 175.328 0.019 0.000 1.057 92 H CA -1.068 55.024 56.048 0.074 0.000 1.264 92 H CB 0.716 30.511 29.762 0.055 0.000 1.404 92 H HN 0.320 nan 8.280 nan 0.000 0.462 93 E N 3.937 124.040 120.200 -0.162 0.000 2.924 93 E HA -0.100 4.251 4.350 0.002 0.000 0.236 93 E C -0.518 175.785 176.600 -0.496 0.000 1.028 93 E CA 0.732 56.981 56.400 -0.252 0.000 0.952 93 E CB 0.042 29.753 29.700 0.018 0.000 0.918 93 E HN 0.553 nan 8.360 nan 0.000 0.536 94 E N 2.384 122.202 120.200 -0.637 0.000 2.290 94 E HA 0.408 4.759 4.350 0.002 0.000 0.274 94 E C -1.439 174.768 176.600 -0.655 0.000 0.889 94 E CA -0.740 55.380 56.400 -0.467 0.000 0.760 94 E CB 0.856 30.346 29.700 -0.349 0.000 1.206 94 E HN 0.283 nan 8.360 nan 0.000 0.419 95 F N 2.704 122.607 119.950 -0.078 0.000 2.577 95 F HA 0.322 4.850 4.527 0.002 0.000 0.344 95 F C -0.031 175.730 175.800 -0.065 0.000 1.145 95 F CA -0.848 57.098 58.000 -0.091 0.000 0.996 95 F CB 1.430 40.361 39.000 -0.114 0.000 1.248 95 F HN 0.152 nan 8.300 nan 0.000 0.447 96 E N 2.235 122.461 120.200 0.044 0.000 2.216 96 E HA 0.510 4.861 4.350 0.002 0.000 0.279 96 E C -0.815 175.690 176.600 -0.158 0.000 0.997 96 E CA -0.273 56.140 56.400 0.023 0.000 0.817 96 E CB 2.265 32.024 29.700 0.098 0.000 1.096 96 E HN 0.503 nan 8.360 nan 0.000 0.393 97 c N 2.366 120.894 118.600 -0.120 0.000 2.707 97 c HA 0.505 5.076 4.570 0.002 0.000 0.313 97 c C 0.268 174.328 174.090 -0.051 0.000 1.209 97 c CA -0.758 55.362 56.329 -0.348 0.000 1.635 97 c CB 0.991 43.014 42.510 -0.811 0.000 2.206 97 c HN 0.606 nan 8.230 nan 0.000 0.485 98 L N 3.273 124.431 121.223 -0.109 0.000 2.417 98 L HA 0.613 4.954 4.340 0.002 0.000 0.268 98 L C -0.101 176.851 176.870 0.137 0.000 1.158 98 L CA 0.125 54.968 54.840 0.005 0.000 0.819 98 L CB 0.351 42.366 42.059 -0.073 0.000 1.112 98 L HN 0.638 nan 8.230 nan 0.000 0.458 99 I N -1.695 118.866 120.570 -0.014 0.000 2.894 99 I HA 0.565 4.736 4.170 0.002 0.000 0.302 99 I C -0.505 175.430 176.117 -0.305 0.000 1.188 99 I CA -0.549 60.651 61.300 -0.166 0.000 1.014 99 I CB 2.250 40.010 38.000 -0.401 0.000 1.242 99 I HN 0.324 nan 8.210 nan 0.000 0.430 100 S N 1.954 117.272 115.700 -0.637 0.000 2.681 100 S HA 0.635 5.107 4.470 0.002 0.000 0.299 100 S C -0.260 174.083 174.600 -0.429 0.000 1.113 100 S CA -0.750 57.056 58.200 -0.657 0.000 1.013 100 S CB 1.589 64.161 63.200 -1.048 0.000 1.076 100 S HN 0.555 nan 8.310 nan 0.000 0.534 101 R N -0.052 120.330 120.500 -0.196 0.000 2.573 101 R HA 0.405 4.746 4.340 0.002 0.000 0.272 101 R C 0.625 176.852 176.300 -0.121 0.000 1.009 101 R CA -0.361 55.589 56.100 -0.250 0.000 1.059 101 R CB 0.857 30.759 30.300 -0.664 0.000 1.112 101 R HN 0.553 nan 8.270 nan 0.000 0.517 102 T N 0.768 115.233 114.554 -0.148 0.000 3.069 102 T HA 0.110 4.461 4.350 0.002 0.000 0.252 102 T C 0.249 174.998 174.700 0.082 0.000 1.053 102 T CA 0.223 62.390 62.100 0.112 0.000 0.964 102 T CB 0.173 69.138 68.868 0.162 0.000 1.005 102 T HN 0.540 nan 8.240 nan 0.000 0.532 103 F N -0.580 119.354 119.950 -0.027 0.000 2.772 103 F HA 0.672 5.200 4.527 0.002 0.000 0.316 103 F C -0.463 175.298 175.800 -0.066 0.000 1.114 103 F CA -1.137 56.802 58.000 -0.102 0.000 1.191 103 F CB 0.133 39.085 39.000 -0.080 0.000 1.065 103 F HN -0.062 nan 8.300 nan 0.000 0.534 104 D N -0.583 119.638 120.400 -0.298 0.000 2.671 104 D HA 0.286 4.927 4.640 0.002 0.000 0.273 104 D C -0.160 176.051 176.300 -0.150 0.000 1.264 104 D CA -0.459 53.431 54.000 -0.183 0.000 0.788 104 D CB 1.054 41.703 40.800 -0.252 0.000 1.324 104 D HN -0.151 nan 8.370 nan 0.000 0.424 105 N N 0.360 119.000 118.700 -0.101 0.000 2.336 105 N HA 0.042 4.783 4.740 0.002 0.000 0.189 105 N C -0.348 175.107 175.510 -0.092 0.000 1.113 105 N CA 0.197 53.193 53.050 -0.090 0.000 0.858 105 N CB 0.350 38.770 38.487 -0.112 0.000 0.970 105 N HN 0.345 nan 8.380 nan 0.000 0.471 106 Q N -0.079 119.665 119.800 -0.092 0.000 2.260 106 Q HA 0.195 4.536 4.340 0.002 0.000 0.242 106 Q C -0.032 176.033 176.000 0.109 0.000 0.932 106 Q CA -0.093 55.640 55.803 -0.116 0.000 0.891 106 Q CB 1.143 29.830 28.738 -0.086 0.000 1.222 106 Q HN 0.113 nan 8.270 nan 0.000 0.453 107 W N 1.630 122.864 121.300 -0.109 0.000 2.671 107 W HA 0.618 5.279 4.660 0.002 0.000 0.360 107 W C -0.527 175.944 176.519 -0.080 0.000 1.128 107 W CA -0.589 56.694 57.345 -0.103 0.000 1.184 107 W CB -0.030 29.385 29.460 -0.074 0.000 1.415 107 W HN 0.392 nan 8.180 nan 0.000 0.604 108 L N 0.115 121.428 121.223 0.149 0.000 2.309 108 L HA 0.736 5.077 4.340 0.002 0.000 0.240 108 L C 0.233 177.119 176.870 0.027 0.000 1.136 108 L CA -1.079 53.789 54.840 0.048 0.000 0.985 108 L CB 0.595 42.612 42.059 -0.069 0.000 1.572 108 L HN 0.355 nan 8.230 nan 0.000 0.426 109 S N -1.218 114.486 115.700 0.007 0.000 2.704 109 S HA 1.029 5.500 4.470 0.002 0.000 0.296 109 S C -1.038 173.570 174.600 0.013 0.000 1.138 109 S CA -0.208 58.011 58.200 0.032 0.000 0.875 109 S CB 2.159 65.408 63.200 0.083 0.000 1.151 109 S HN 1.443 nan 8.310 nan 0.000 0.500 110 A N 0.766 123.653 122.820 0.113 0.000 2.594 110 A HA 0.774 5.095 4.320 0.002 0.000 0.296 110 A C -3.321 174.456 177.584 0.322 0.000 1.056 110 A CA -1.426 50.709 52.037 0.164 0.000 0.693 110 A CB 0.809 19.817 19.000 0.014 0.000 1.278 110 A HN 0.629 nan 8.150 nan 0.000 0.408 111 P HA 0.082 nan 4.420 nan 0.000 0.262 111 P C 0.913 178.473 177.300 0.433 0.000 1.182 111 P CA 0.073 63.347 63.100 0.289 0.000 0.761 111 P CB 0.274 32.113 31.700 0.232 0.000 0.795 112 c N 2.202 120.974 118.600 0.286 0.000 2.419 112 c HA -0.101 4.470 4.570 0.002 0.000 0.283 112 c C 2.712 176.984 174.090 0.305 0.000 1.373 112 c CA 1.564 58.008 56.329 0.192 0.000 1.781 112 c CB -1.903 40.566 42.510 -0.067 0.000 1.886 112 c HN 0.682 nan 8.230 nan 0.000 0.520 113 S N -0.179 115.680 115.700 0.266 0.000 2.527 113 S HA -0.011 4.460 4.470 0.002 0.000 0.222 113 S C 0.188 174.958 174.600 0.285 0.000 0.985 113 S CA 0.347 58.678 58.200 0.219 0.000 0.921 113 S CB -0.309 62.974 63.200 0.139 0.000 0.772 113 S HN 0.527 nan 8.310 nan 0.000 0.529 114 D N 1.977 122.620 120.400 0.404 0.000 2.349 114 D HA 0.325 4.966 4.640 0.002 0.000 0.239 114 D C -0.366 176.117 176.300 0.305 0.000 1.315 114 D CA 0.723 54.905 54.000 0.302 0.000 0.937 114 D CB 0.480 41.509 40.800 0.382 0.000 1.133 114 D HN 0.092 nan 8.370 nan 0.000 0.489 115 T N 0.754 115.261 114.554 -0.078 0.000 2.906 115 T HA 0.467 4.818 4.350 0.002 0.000 0.302 115 T C -1.150 173.295 174.700 -0.425 0.000 1.002 115 T CA -0.371 61.688 62.100 -0.069 0.000 0.988 115 T CB 0.114 68.954 68.868 -0.047 0.000 0.972 115 T HN 0.143 nan 8.240 nan 0.000 0.447 116 Y N 0.246 120.432 120.300 -0.190 0.000 2.638 116 Y HA 0.587 5.138 4.550 0.002 0.000 0.339 116 Y C 0.904 176.821 175.900 0.027 0.000 1.084 116 Y CA -1.136 56.817 58.100 -0.244 0.000 1.068 116 Y CB 1.496 39.557 38.460 -0.664 0.000 1.294 116 Y HN 0.460 nan 8.280 nan 0.000 0.480 117 S N 0.903 116.762 115.700 0.264 0.000 2.633 117 S HA 0.607 5.078 4.470 0.002 0.000 0.257 117 S C -0.991 173.909 174.600 0.501 0.000 1.265 117 S CA -0.240 58.105 58.200 0.241 0.000 0.980 117 S CB 0.248 63.498 63.200 0.082 0.000 1.017 117 S HN 0.508 nan 8.310 nan 0.000 0.577 118 F N -2.316 117.784 119.950 0.250 0.000 2.978 118 F HA 0.703 5.232 4.527 0.002 0.000 0.324 118 F C -1.247 174.706 175.800 0.254 0.000 1.157 118 F CA -1.339 56.866 58.000 0.342 0.000 0.879 118 F CB 0.964 40.169 39.000 0.341 0.000 1.364 118 F HN 0.446 nan 8.300 nan 0.000 0.465 119 V N 0.548 120.781 119.914 0.533 0.000 2.841 119 V HA 0.780 4.901 4.120 0.002 0.000 0.310 119 V C -1.242 175.150 176.094 0.497 0.000 1.090 119 V CA -0.765 61.748 62.300 0.355 0.000 0.930 119 V CB 1.334 33.247 31.823 0.149 0.000 1.014 119 V HN 1.195 nan 8.190 nan 0.000 0.425 120 c N 5.263 124.168 118.600 0.508 0.000 2.358 120 c HA 0.833 5.404 4.570 0.002 0.000 0.354 120 c C -0.151 174.233 174.090 0.490 0.000 1.183 120 c CA -0.561 56.075 56.329 0.513 0.000 2.150 120 c CB 1.284 44.177 42.510 0.639 0.000 2.361 120 c HN 1.069 nan 8.230 nan 0.000 0.535 121 K N 1.099 121.748 120.400 0.415 0.000 2.527 121 K HA 0.742 5.063 4.320 0.002 0.000 0.260 121 K C -1.716 175.047 176.600 0.273 0.000 0.937 121 K CA -0.334 56.063 56.287 0.184 0.000 0.826 121 K CB 1.854 34.325 32.500 -0.049 0.000 1.359 121 K HN 0.770 nan 8.250 nan 0.000 0.434 122 F N -0.403 119.554 119.950 0.012 0.000 2.678 122 F HA 0.455 4.984 4.527 0.002 0.000 0.308 122 F C -0.664 175.139 175.800 0.005 0.000 1.118 122 F CA -0.985 57.022 58.000 0.012 0.000 0.959 122 F CB 1.120 40.041 39.000 -0.131 0.000 1.305 122 F HN 0.619 nan 8.300 nan 0.000 0.443 123 E N 2.194 122.499 120.200 0.175 0.000 2.869 123 E HA 0.601 4.952 4.350 0.002 0.000 0.258 123 E C 0.232 176.705 176.600 -0.212 0.000 1.354 123 E CA 0.051 56.277 56.400 -0.290 0.000 1.065 123 E CB 1.310 30.837 29.700 -0.288 0.000 1.215 123 E HN 1.627 nan 8.360 nan 0.000 0.659 124 A N 0.000 122.594 122.820 -0.377 0.000 2.254 124 A HA 0.000 4.321 4.320 0.002 0.000 0.244 124 A CA 0.000 51.791 52.037 -0.409 0.000 0.836 124 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486