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 1f6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.621 176.600 0.035 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 Q N 4.768 124.594 119.800 0.044 0.000 2.322 2 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 2 Q C 0.080 176.123 176.000 0.071 0.000 0.960 2 Q CA -0.350 55.495 55.803 0.069 0.000 0.934 2 Q CB 1.229 30.011 28.738 0.074 0.000 1.200 2 Q HN 0.562 nan 8.270 nan 0.000 0.435 3 L N 1.637 122.911 121.223 0.086 0.000 2.375 3 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 3 L C 0.930 177.837 176.870 0.061 0.000 1.058 3 L CA -0.789 54.069 54.840 0.031 0.000 0.803 3 L CB 1.151 43.183 42.059 -0.045 0.000 1.212 3 L HN 0.595 nan 8.230 nan 0.000 0.451 4 T N -3.301 111.246 114.554 -0.012 0.000 2.944 4 T HA 0.218 4.568 4.350 -0.000 0.000 0.284 4 T C 0.840 175.432 174.700 -0.181 0.000 1.010 4 T CA -0.876 61.232 62.100 0.014 0.000 1.025 4 T CB 1.655 70.540 68.868 0.029 0.000 1.079 4 T HN 0.573 nan 8.240 nan 0.000 0.516 5 K N -0.315 120.020 120.400 -0.108 0.000 2.189 5 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 5 K C 1.800 178.391 176.600 -0.016 0.000 1.046 5 K CA 1.713 57.919 56.287 -0.136 0.000 0.928 5 K CB -0.574 32.004 32.500 0.129 0.000 0.720 5 K HN 0.741 nan 8.250 nan 0.000 0.458 6 c N -0.064 118.536 118.600 0.000 0.000 2.504 6 c HA 0.061 4.631 4.570 -0.000 0.000 0.279 6 c C 2.251 176.373 174.090 0.053 0.000 1.358 6 c CA 0.062 56.418 56.329 0.046 0.000 1.747 6 c CB -0.374 42.131 42.510 -0.008 0.000 2.037 6 c HN 0.517 nan 8.230 nan 0.000 0.503 7 E N 0.827 121.018 120.200 -0.016 0.000 2.110 7 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 7 E C 2.099 178.678 176.600 -0.036 0.000 0.988 7 E CA 1.155 57.543 56.400 -0.020 0.000 0.804 7 E CB -0.060 29.616 29.700 -0.039 0.000 0.745 7 E HN 0.435 nan 8.360 nan 0.000 0.458 8 V N 0.657 120.502 119.914 -0.115 0.000 2.287 8 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 8 V C 1.905 177.946 176.094 -0.088 0.000 1.053 8 V CA 1.790 63.987 62.300 -0.172 0.000 1.027 8 V CB -0.564 31.046 31.823 -0.356 0.000 0.646 8 V HN 0.247 nan 8.190 nan 0.000 0.447 9 F N 0.328 120.227 119.950 -0.085 0.000 2.120 9 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 9 F C 2.687 178.471 175.800 -0.027 0.000 1.095 9 F CA 1.813 59.797 58.000 -0.027 0.000 1.249 9 F CB -0.247 38.747 39.000 -0.010 0.000 0.995 9 F HN 0.008 nan 8.300 nan 0.000 0.480 10 R N 0.357 120.955 120.500 0.163 0.000 2.075 10 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 10 R C 2.045 178.358 176.300 0.021 0.000 1.140 10 R CA 1.686 57.835 56.100 0.081 0.000 0.928 10 R CB -1.086 29.242 30.300 0.047 0.000 0.834 10 R HN 0.370 nan 8.270 nan 0.000 0.429 11 E N 0.841 121.033 120.200 -0.013 0.000 2.209 11 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 11 E C 1.756 178.314 176.600 -0.069 0.000 0.993 11 E CA 0.804 57.179 56.400 -0.042 0.000 0.819 11 E CB -0.015 29.651 29.700 -0.057 0.000 0.745 11 E HN 0.346 nan 8.360 nan 0.000 0.477 12 L N 0.686 121.848 121.223 -0.102 0.000 2.653 12 L HA 0.104 4.444 4.340 -0.000 0.000 0.231 12 L C 2.051 178.845 176.870 -0.127 0.000 1.153 12 L CA -0.104 54.641 54.840 -0.158 0.000 0.933 12 L CB -0.021 41.893 42.059 -0.241 0.000 1.175 12 L HN -0.020 nan 8.230 nan 0.000 0.473 13 K N 1.060 121.426 120.400 -0.056 0.000 2.059 13 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 13 K C 1.456 178.044 176.600 -0.021 0.000 1.050 13 K CA 1.897 58.178 56.287 -0.010 0.000 0.927 13 K CB 0.065 32.577 32.500 0.019 0.000 0.714 13 K HN 0.222 nan 8.250 nan 0.000 0.447 14 D N 0.110 120.480 120.400 -0.050 0.000 2.311 14 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 14 D C 1.614 177.871 176.300 -0.072 0.000 0.972 14 D CA 0.919 54.886 54.000 -0.056 0.000 0.887 14 D CB 0.089 40.836 40.800 -0.088 0.000 0.915 14 D HN 0.323 nan 8.370 nan 0.000 0.497 15 L N 0.034 121.188 121.223 -0.114 0.000 2.354 15 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 15 L C 1.127 178.064 176.870 0.111 0.000 1.091 15 L CA -0.124 54.654 54.840 -0.104 0.000 0.828 15 L CB 0.036 41.849 42.059 -0.411 0.000 0.973 15 L HN -0.151 nan 8.230 nan 0.000 0.461 16 K N 0.832 121.282 120.400 0.084 0.000 2.513 16 K HA -0.099 4.221 4.320 -0.000 0.000 0.275 16 K C 1.190 177.881 176.600 0.152 0.000 1.025 16 K CA 1.003 57.368 56.287 0.130 0.000 1.125 16 K CB 0.091 32.647 32.500 0.093 0.000 0.843 16 K HN 0.296 nan 8.250 nan 0.000 0.486 17 G N 3.067 111.957 108.800 0.151 0.000 2.257 17 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 17 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 17 G C -0.086 174.884 174.900 0.117 0.000 0.984 17 G CA 0.628 45.793 45.100 0.108 0.000 0.626 17 G HN 0.770 nan 8.290 nan 0.000 0.540 18 Y N 1.413 121.757 120.300 0.075 0.000 2.544 18 Y HA 0.355 4.905 4.550 -0.000 0.000 0.330 18 Y C 1.534 177.475 175.900 0.067 0.000 1.136 18 Y CA 1.174 59.311 58.100 0.062 0.000 1.417 18 Y CB 0.582 39.074 38.460 0.053 0.000 1.229 18 Y HN 1.240 nan 8.280 nan 0.000 0.532 19 G N 3.485 112.098 108.800 -0.312 0.000 2.153 19 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.252 19 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.252 19 G C 0.962 175.829 174.900 -0.056 0.000 0.994 19 G CA 0.568 45.592 45.100 -0.127 0.000 0.698 19 G HN 2.040 nan 8.290 nan 0.000 0.521 20 G N -2.470 106.298 108.800 -0.053 0.000 2.184 20 G HA2 0.041 4.001 3.960 -0.000 0.000 0.264 20 G HA3 0.041 4.001 3.960 -0.000 0.000 0.264 20 G C 1.011 175.892 174.900 -0.032 0.000 0.975 20 G CA 1.356 46.437 45.100 -0.032 0.000 0.642 20 G HN 2.269 nan 8.290 nan 0.000 0.536 21 V N 1.716 121.606 119.914 -0.041 0.000 2.439 21 V HA 0.779 4.899 4.120 -0.000 0.000 0.282 21 V C 0.717 176.791 176.094 -0.033 0.000 1.039 21 V CA 0.400 62.610 62.300 -0.151 0.000 0.913 21 V CB 1.424 32.938 31.823 -0.514 0.000 0.983 21 V HN 1.285 nan 8.190 nan 0.000 0.460 22 S N 6.369 122.049 115.700 -0.034 0.000 2.632 22 S HA 0.392 4.862 4.470 -0.000 0.000 0.267 22 S C 1.067 175.699 174.600 0.054 0.000 1.276 22 S CA -0.624 57.605 58.200 0.047 0.000 0.998 22 S CB 1.251 64.489 63.200 0.064 0.000 0.953 22 S HN 0.780 nan 8.310 nan 0.000 0.547 23 L N 0.773 122.033 121.223 0.061 0.000 2.012 23 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 23 L C -0.660 176.073 176.870 -0.227 0.000 1.073 23 L CA 1.397 56.164 54.840 -0.121 0.000 0.748 23 L CB -1.925 39.907 42.059 -0.379 0.000 0.891 23 L HN 0.523 nan 8.230 nan 0.000 0.431 24 P HA -0.174 nan 4.420 nan 0.000 0.219 24 P C 1.191 178.523 177.300 0.055 0.000 1.146 24 P CA 1.282 64.480 63.100 0.164 0.000 0.808 24 P CB 0.035 31.944 31.700 0.349 0.000 0.779 25 E N -1.931 118.257 120.200 -0.021 0.000 2.107 25 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 25 E C 1.890 178.381 176.600 -0.183 0.000 0.982 25 E CA 0.877 57.212 56.400 -0.108 0.000 0.809 25 E CB -0.476 29.139 29.700 -0.142 0.000 0.756 25 E HN 0.378 nan 8.360 nan 0.000 0.459 26 W N 0.437 121.637 121.300 -0.167 0.000 2.418 26 W HA -0.129 4.531 4.660 -0.000 0.000 0.292 26 W C 2.176 178.562 176.519 -0.222 0.000 1.213 26 W CA 0.187 57.408 57.345 -0.206 0.000 1.283 26 W CB 0.098 29.436 29.460 -0.204 0.000 1.119 26 W HN -0.096 nan 8.180 nan 0.000 0.542 27 V N -0.587 119.329 119.914 0.004 0.000 2.358 27 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 27 V C 2.094 178.113 176.094 -0.124 0.000 1.047 27 V CA 1.716 64.009 62.300 -0.011 0.000 1.035 27 V CB -0.994 30.859 31.823 0.049 0.000 0.658 27 V HN 0.429 nan 8.190 nan 0.000 0.452 28 c N -0.166 118.095 118.600 -0.566 0.000 2.453 28 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 28 c C 3.026 176.842 174.090 -0.457 0.000 1.262 28 c CA 1.906 57.422 56.329 -1.355 0.000 1.718 28 c CB -1.065 40.524 42.510 -1.534 0.000 2.031 28 c HN 0.611 nan 8.230 nan 0.000 0.480 29 T N 0.846 115.292 114.554 -0.180 0.000 2.684 29 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 29 T C 1.828 176.540 174.700 0.020 0.000 1.036 29 T CA 2.666 64.759 62.100 -0.011 0.000 1.148 29 T CB -0.774 68.053 68.868 -0.068 0.000 0.863 29 T HN 0.871 nan 8.240 nan 0.000 0.436 30 T N 0.250 114.818 114.554 0.024 0.000 2.962 30 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 30 T C 1.697 176.356 174.700 -0.068 0.000 1.088 30 T CA 0.637 62.715 62.100 -0.037 0.000 1.127 30 T CB -0.659 68.146 68.868 -0.105 0.000 0.883 30 T HN 0.362 nan 8.240 nan 0.000 0.493 31 F N 2.203 122.010 119.950 -0.237 0.000 2.113 31 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 31 F C 2.433 177.957 175.800 -0.461 0.000 1.103 31 F CA 1.184 58.808 58.000 -0.627 0.000 1.248 31 F CB -0.440 38.142 39.000 -0.696 0.000 0.999 31 F HN 0.180 nan 8.300 nan 0.000 0.475 32 H N -0.879 118.009 119.070 -0.304 0.000 2.495 32 H HA -0.022 4.534 4.556 -0.000 0.000 0.287 32 H C 2.122 177.322 175.328 -0.214 0.000 1.033 32 H CA 1.554 57.441 56.048 -0.269 0.000 1.307 32 H CB -0.405 29.335 29.762 -0.037 0.000 1.401 32 H HN 0.302 nan 8.280 nan 0.000 0.555 33 T N -0.129 114.389 114.554 -0.061 0.000 2.814 33 T HA -0.070 4.280 4.350 -0.000 0.000 0.254 33 T C 1.910 176.558 174.700 -0.087 0.000 1.037 33 T CA 1.756 63.856 62.100 -0.001 0.000 1.143 33 T CB 0.056 68.963 68.868 0.064 0.000 0.866 33 T HN 0.466 nan 8.240 nan 0.000 0.431 34 S N -0.988 114.604 115.700 -0.180 0.000 2.817 34 S HA 0.443 4.913 4.470 -0.000 0.000 0.262 34 S C 1.399 175.845 174.600 -0.257 0.000 1.051 34 S CA 0.539 58.636 58.200 -0.173 0.000 1.185 34 S CB 0.498 63.631 63.200 -0.111 0.000 1.152 34 S HN 0.684 nan 8.310 nan 0.000 0.653 35 G N 1.517 110.020 108.800 -0.496 0.000 2.198 35 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 35 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 35 G C 0.325 175.045 174.900 -0.301 0.000 1.025 35 G CA 0.215 44.954 45.100 -0.602 0.000 0.769 35 G HN 1.009 nan 8.290 nan 0.000 0.507 36 Y N -2.485 117.768 120.300 -0.078 0.000 4.490 36 Y HA -0.242 4.308 4.550 -0.000 0.000 0.233 36 Y C 0.846 176.709 175.900 -0.062 0.000 1.101 36 Y CA 0.427 58.495 58.100 -0.054 0.000 2.010 36 Y CB -1.503 36.978 38.460 0.036 0.000 1.622 36 Y HN 0.546 nan 8.280 nan 0.000 0.675 37 D N 1.358 121.783 120.400 0.041 0.000 2.317 37 D HA 0.198 4.838 4.640 -0.000 0.000 0.234 37 D C 1.092 177.390 176.300 -0.003 0.000 1.112 37 D CA 0.373 54.385 54.000 0.021 0.000 0.840 37 D CB 1.309 42.109 40.800 -0.000 0.000 1.078 37 D HN 0.211 nan 8.370 nan 0.000 0.486 38 T N 0.791 115.348 114.554 0.005 0.000 3.160 38 T HA -0.073 4.277 4.350 -0.000 0.000 0.257 38 T C 0.889 175.620 174.700 0.052 0.000 1.147 38 T CA 0.746 62.850 62.100 0.007 0.000 1.064 38 T CB -0.052 68.821 68.868 0.009 0.000 0.949 38 T HN 0.471 nan 8.240 nan 0.000 0.526 39 Q N 0.473 120.301 119.800 0.047 0.000 2.179 39 Q HA 0.493 4.833 4.340 -0.000 0.000 0.213 39 Q C 0.597 176.628 176.000 0.053 0.000 0.833 39 Q CA -0.356 55.487 55.803 0.067 0.000 0.990 39 Q CB 0.736 29.506 28.738 0.053 0.000 1.132 39 Q HN 0.643 nan 8.270 nan 0.000 0.493 40 A N 1.937 124.777 122.820 0.033 0.000 2.540 40 A HA 0.307 4.627 4.320 -0.000 0.000 0.239 40 A C -0.123 177.469 177.584 0.013 0.000 1.061 40 A CA 0.369 52.411 52.037 0.008 0.000 0.758 40 A CB 0.058 19.051 19.000 -0.011 0.000 0.991 40 A HN 0.487 nan 8.150 nan 0.000 0.502 41 I N 2.451 123.000 120.570 -0.035 0.000 2.627 41 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 41 I C -1.552 174.496 176.117 -0.115 0.000 1.202 41 I CA -0.505 60.726 61.300 -0.116 0.000 1.050 41 I CB 1.872 39.784 38.000 -0.147 0.000 1.264 41 I HN 0.337 nan 8.210 nan 0.000 0.429 42 V N 7.391 127.229 119.914 -0.127 0.000 2.350 42 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 42 V C -0.331 175.702 176.094 -0.102 0.000 1.014 42 V CA -0.368 61.882 62.300 -0.084 0.000 0.831 42 V CB 1.554 33.353 31.823 -0.041 0.000 1.000 42 V HN 0.762 nan 8.190 nan 0.000 0.433 43 Q N 4.759 124.507 119.800 -0.086 0.000 2.325 43 Q HA 0.496 4.836 4.340 -0.000 0.000 0.262 43 Q C -0.563 175.417 176.000 -0.033 0.000 0.968 43 Q CA -0.360 55.401 55.803 -0.070 0.000 0.877 43 Q CB 1.347 30.043 28.738 -0.070 0.000 1.253 43 Q HN 0.851 nan 8.270 nan 0.000 0.448 44 N N 1.920 120.610 118.700 -0.017 0.000 2.671 44 N HA 0.201 4.941 4.740 -0.000 0.000 0.303 44 N C 0.188 175.698 175.510 0.000 0.000 1.277 44 N CA -0.747 52.299 53.050 -0.006 0.000 0.933 44 N CB 0.524 39.012 38.487 0.001 0.000 1.190 44 N HN 0.633 nan 8.380 nan 0.000 0.600 45 N N 0.312 119.013 118.700 0.002 0.000 2.069 45 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 45 N C 0.348 175.863 175.510 0.009 0.000 1.031 45 N CA 1.897 54.949 53.050 0.004 0.000 0.852 45 N CB 0.031 38.520 38.487 0.002 0.000 1.018 45 N HN 0.530 nan 8.380 nan 0.000 0.423 46 D N -1.831 118.576 120.400 0.013 0.000 2.379 46 D HA 0.151 4.791 4.640 -0.000 0.000 0.218 46 D C -0.007 176.312 176.300 0.032 0.000 1.006 46 D CA 0.347 54.358 54.000 0.018 0.000 0.893 46 D CB 0.431 41.240 40.800 0.015 0.000 1.019 46 D HN 0.322 nan 8.370 nan 0.000 0.503 47 S N -1.449 114.273 115.700 0.037 0.000 2.739 47 S HA 0.794 5.264 4.470 -0.000 0.000 0.306 47 S C -0.365 174.266 174.600 0.052 0.000 1.115 47 S CA -0.656 57.580 58.200 0.061 0.000 0.985 47 S CB 2.228 65.469 63.200 0.068 0.000 1.133 47 S HN -0.105 nan 8.310 nan 0.000 0.541 48 T N 1.610 116.213 114.554 0.082 0.000 2.993 48 T HA 0.454 4.804 4.350 -0.000 0.000 0.312 48 T C -1.770 172.961 174.700 0.051 0.000 1.115 48 T CA -0.806 61.292 62.100 -0.004 0.000 1.027 48 T CB 1.577 70.396 68.868 -0.081 0.000 1.116 48 T HN 0.717 nan 8.240 nan 0.000 0.464 49 E N 2.530 122.711 120.200 -0.032 0.000 2.183 49 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 49 E C -1.312 175.295 176.600 0.012 0.000 0.919 49 E CA -0.769 55.697 56.400 0.111 0.000 0.781 49 E CB 1.867 31.641 29.700 0.122 0.000 1.140 49 E HN 0.602 nan 8.360 nan 0.000 0.402 50 Y N 0.407 120.820 120.300 0.188 0.000 2.409 50 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 50 Y C 1.222 177.223 175.900 0.169 0.000 1.033 50 Y CA 0.184 58.406 58.100 0.204 0.000 1.094 50 Y CB 2.132 40.792 38.460 0.334 0.000 1.210 50 Y HN 0.886 nan 8.280 nan 0.000 0.456 51 G N 1.307 110.289 108.800 0.304 0.000 2.752 51 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.234 51 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.234 51 G C 0.400 175.330 174.900 0.049 0.000 1.367 51 G CA 0.099 45.308 45.100 0.182 0.000 0.879 51 G HN 0.829 nan 8.290 nan 0.000 0.563 52 L N -1.126 120.053 121.223 -0.073 0.000 2.079 52 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 52 L C 2.425 179.063 176.870 -0.386 0.000 1.081 52 L CA 2.732 57.398 54.840 -0.290 0.000 0.752 52 L CB -0.323 41.422 42.059 -0.524 0.000 0.896 52 L HN 0.510 nan 8.230 nan 0.000 0.433 53 F N -1.067 118.856 119.950 -0.045 0.000 2.765 53 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 53 F C 0.850 176.777 175.800 0.211 0.000 1.111 53 F CA -0.377 57.635 58.000 0.020 0.000 1.359 53 F CB -0.147 38.800 39.000 -0.088 0.000 1.097 53 F HN -0.008 nan 8.300 nan 0.000 0.577 54 Q N 1.018 120.973 119.800 0.258 0.000 2.453 54 Q HA -0.206 4.134 4.340 -0.000 0.000 0.330 54 Q C -0.347 175.833 176.000 0.300 0.000 1.417 54 Q CA 0.567 56.520 55.803 0.251 0.000 0.902 54 Q CB -1.887 26.979 28.738 0.212 0.000 1.154 54 Q HN 0.461 nan 8.270 nan 0.000 0.395 55 I N 2.028 122.750 120.570 0.253 0.000 2.416 55 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 55 I C 1.082 177.451 176.117 0.420 0.000 1.051 55 I CA -0.304 61.128 61.300 0.219 0.000 1.375 55 I CB 0.607 38.531 38.000 -0.127 0.000 1.407 55 I HN 0.282 nan 8.210 nan 0.000 0.516 56 N N 5.172 124.158 118.700 0.478 0.000 2.515 56 N HA 0.050 4.790 4.740 -0.000 0.000 0.279 56 N C 0.326 176.088 175.510 0.419 0.000 1.164 56 N CA -0.679 52.633 53.050 0.437 0.000 0.982 56 N CB 0.466 39.151 38.487 0.330 0.000 1.170 56 N HN 0.541 nan 8.380 nan 0.000 0.474 57 N N 0.828 119.742 118.700 0.356 0.000 2.449 57 N HA -0.032 4.708 4.740 -0.000 0.000 0.191 57 N C 0.185 175.778 175.510 0.138 0.000 1.161 57 N CA 0.395 53.602 53.050 0.262 0.000 0.863 57 N CB 0.116 38.794 38.487 0.319 0.000 0.980 57 N HN 0.512 nan 8.380 nan 0.000 0.458 58 K N 0.259 120.719 120.400 0.101 0.000 2.168 58 K HA 0.256 4.576 4.320 -0.000 0.000 0.201 58 K C 1.457 178.003 176.600 -0.091 0.000 1.049 58 K CA 0.571 56.868 56.287 0.016 0.000 0.974 58 K CB 0.493 33.003 32.500 0.017 0.000 0.792 58 K HN 0.275 nan 8.250 nan 0.000 0.463 59 I N -2.090 118.350 120.570 -0.216 0.000 3.565 59 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 59 I C 1.609 177.386 176.117 -0.567 0.000 1.193 59 I CA 0.131 61.100 61.300 -0.552 0.000 1.402 59 I CB 0.072 37.437 38.000 -1.060 0.000 1.284 59 I HN 0.064 nan 8.210 nan 0.000 0.454 60 W N 1.404 122.733 121.300 0.049 0.000 2.576 60 W HA 0.114 4.774 4.660 -0.000 0.000 0.275 60 W C 1.064 177.645 176.519 0.102 0.000 1.241 60 W CA -0.093 57.287 57.345 0.060 0.000 1.328 60 W CB -0.092 29.400 29.460 0.054 0.000 1.092 60 W HN 0.190 nan 8.180 nan 0.000 0.586 61 c N -1.241 117.529 118.600 0.283 0.000 3.171 61 c HA 0.666 5.236 4.570 -0.000 0.000 0.308 61 c C -0.404 173.714 174.090 0.047 0.000 1.334 61 c CA -1.835 54.580 56.329 0.144 0.000 1.473 61 c CB 1.289 43.881 42.510 0.136 0.000 1.866 61 c HN 0.086 nan 8.230 nan 0.000 0.465 62 K N 0.977 121.362 120.400 -0.025 0.000 2.143 62 K HA 0.585 4.905 4.320 -0.000 0.000 0.272 62 K C -0.973 175.599 176.600 -0.045 0.000 1.001 62 K CA 0.092 56.366 56.287 -0.021 0.000 0.915 62 K CB 0.782 33.267 32.500 -0.026 0.000 1.047 62 K HN 0.837 nan 8.250 nan 0.000 0.458 63 D N 0.850 121.253 120.400 0.006 0.000 2.614 63 D HA 0.217 4.857 4.640 -0.000 0.000 0.264 63 D C -0.132 176.188 176.300 0.034 0.000 1.092 63 D CA -0.410 53.610 54.000 0.032 0.000 1.071 63 D CB 1.714 42.579 40.800 0.109 0.000 1.443 63 D HN 0.455 nan 8.370 nan 0.000 0.528 64 D N -0.393 120.037 120.400 0.050 0.000 2.271 64 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 64 D C 1.336 177.655 176.300 0.031 0.000 0.967 64 D CA 0.618 54.638 54.000 0.033 0.000 0.867 64 D CB 0.380 41.202 40.800 0.037 0.000 0.960 64 D HN 0.339 nan 8.370 nan 0.000 0.509 65 Q N 0.081 119.915 119.800 0.056 0.000 2.049 65 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 65 Q C -0.100 175.920 176.000 0.032 0.000 0.971 65 Q CA 0.818 56.649 55.803 0.047 0.000 0.833 65 Q CB 0.370 29.151 28.738 0.073 0.000 0.896 65 Q HN 0.037 nan 8.270 nan 0.000 0.434 66 N N 0.911 119.641 118.700 0.049 0.000 2.918 66 N HA 0.163 4.903 4.740 -0.000 0.000 0.270 66 N C -2.225 173.312 175.510 0.044 0.000 1.536 66 N CA -1.113 51.962 53.050 0.041 0.000 0.877 66 N CB 1.423 39.947 38.487 0.061 0.000 1.190 66 N HN 0.256 nan 8.380 nan 0.000 0.492 67 P HA -0.119 nan 4.420 nan 0.000 0.218 67 P C 0.540 177.944 177.300 0.174 0.000 1.148 67 P CA 1.271 64.405 63.100 0.056 0.000 0.822 67 P CB 0.354 32.056 31.700 0.003 0.000 0.784 68 H N -0.695 118.369 119.070 -0.009 0.000 2.524 68 H HA 0.205 4.761 4.556 -0.000 0.000 0.280 68 H C 0.754 176.066 175.328 -0.026 0.000 1.018 68 H CA -0.777 55.261 56.048 -0.017 0.000 1.165 68 H CB -0.860 28.893 29.762 -0.016 0.000 1.411 68 H HN 0.093 nan 8.280 nan 0.000 0.569 69 S N 0.421 116.173 115.700 0.086 0.000 2.554 69 S HA -0.067 4.403 4.470 -0.000 0.000 0.290 69 S C 1.727 176.315 174.600 -0.021 0.000 1.309 69 S CA 0.301 58.513 58.200 0.019 0.000 1.047 69 S CB 0.567 63.779 63.200 0.020 0.000 0.828 69 S HN 0.549 nan 8.310 nan 0.000 0.509 70 S N 3.144 118.800 115.700 -0.074 0.000 2.507 70 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 70 S C 0.945 175.497 174.600 -0.081 0.000 0.988 70 S CA 0.902 59.042 58.200 -0.098 0.000 0.944 70 S CB -0.834 62.273 63.200 -0.154 0.000 0.762 70 S HN 1.026 nan 8.310 nan 0.000 0.526 71 N N 0.975 119.641 118.700 -0.057 0.000 2.698 71 N HA -0.157 4.583 4.740 -0.000 0.000 0.258 71 N C 0.412 175.930 175.510 0.013 0.000 0.978 71 N CA 0.628 53.674 53.050 -0.007 0.000 0.777 71 N CB -1.603 36.880 38.487 -0.005 0.000 0.907 71 N HN 0.427 nan 8.380 nan 0.000 0.543 72 I N -1.060 119.508 120.570 -0.005 0.000 2.315 72 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 72 I C 2.164 178.372 176.117 0.152 0.000 1.125 72 I CA 0.913 62.246 61.300 0.055 0.000 1.392 72 I CB -1.389 36.632 38.000 0.035 0.000 1.065 72 I HN 0.492 nan 8.210 nan 0.000 0.424 73 c N 0.624 119.359 118.600 0.225 0.000 2.626 73 c HA 0.142 4.712 4.570 -0.000 0.000 0.266 73 c C 1.301 175.453 174.090 0.102 0.000 1.317 73 c CA -0.466 55.980 56.329 0.195 0.000 1.716 73 c CB -2.125 40.562 42.510 0.294 0.000 1.819 73 c HN 0.645 nan 8.230 nan 0.000 0.578 74 N N 1.189 119.927 118.700 0.063 0.000 2.669 74 N HA -0.201 4.539 4.740 -0.000 0.000 0.266 74 N C -0.754 174.746 175.510 -0.017 0.000 1.024 74 N CA 0.773 53.832 53.050 0.015 0.000 0.766 74 N CB -1.099 37.394 38.487 0.011 0.000 0.898 74 N HN 0.722 nan 8.380 nan 0.000 0.548 75 I N -0.874 119.669 120.570 -0.046 0.000 2.882 75 I HA 0.213 4.383 4.170 -0.000 0.000 0.298 75 I C -0.628 175.360 176.117 -0.215 0.000 1.462 75 I CA -0.755 60.462 61.300 -0.140 0.000 1.000 75 I CB 1.856 39.740 38.000 -0.194 0.000 1.340 75 I HN 0.173 nan 8.210 nan 0.000 0.462 76 S N 3.809 119.355 115.700 -0.257 0.000 2.505 76 S HA 0.128 4.598 4.470 -0.000 0.000 0.276 76 S C 1.111 175.416 174.600 -0.491 0.000 1.274 76 S CA -0.446 57.589 58.200 -0.275 0.000 1.053 76 S CB 0.724 63.805 63.200 -0.198 0.000 0.919 76 S HN 0.752 nan 8.310 nan 0.000 0.490 77 c N 3.772 122.062 118.600 -0.516 0.000 2.403 77 c HA -0.133 4.437 4.570 -0.000 0.000 0.279 77 c C 1.927 175.524 174.090 -0.822 0.000 1.269 77 c CA 1.300 57.131 56.329 -0.831 0.000 1.774 77 c CB -1.736 40.017 42.510 -1.262 0.000 1.993 77 c HN 0.995 nan 8.230 nan 0.000 0.496 78 D N 0.571 120.675 120.400 -0.493 0.000 2.378 78 D HA -0.094 4.546 4.640 -0.000 0.000 0.222 78 D C 1.741 177.955 176.300 -0.144 0.000 0.980 78 D CA 0.527 54.422 54.000 -0.176 0.000 0.907 78 D CB -0.440 40.341 40.800 -0.031 0.000 0.899 78 D HN 0.364 nan 8.370 nan 0.000 0.527 79 K N -0.117 120.087 120.400 -0.327 0.000 2.555 79 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 79 K C 0.546 177.082 176.600 -0.106 0.000 1.032 79 K CA 0.309 56.445 56.287 -0.251 0.000 1.004 79 K CB -0.150 32.131 32.500 -0.364 0.000 0.804 79 K HN 0.408 nan 8.250 nan 0.000 0.496 80 F N -0.278 119.674 119.950 0.003 0.000 2.695 80 F HA 0.121 4.649 4.527 -0.000 0.000 0.303 80 F C 1.457 177.321 175.800 0.107 0.000 1.091 80 F CA -0.220 57.820 58.000 0.067 0.000 1.300 80 F CB 0.337 39.396 39.000 0.099 0.000 1.071 80 F HN -0.122 nan 8.300 nan 0.000 0.578 81 L N -0.330 121.042 121.223 0.249 0.000 2.693 81 L HA 0.094 4.434 4.340 -0.000 0.000 0.235 81 L C 0.523 177.463 176.870 0.118 0.000 1.127 81 L CA -0.372 54.584 54.840 0.193 0.000 0.914 81 L CB -0.361 41.818 42.059 0.200 0.000 1.193 81 L HN 0.041 nan 8.230 nan 0.000 0.502 82 D N -1.501 118.959 120.400 0.100 0.000 2.414 82 D HA -0.005 4.635 4.640 -0.000 0.000 0.259 82 D C 0.221 176.559 176.300 0.063 0.000 1.269 82 D CA -0.304 53.734 54.000 0.064 0.000 1.028 82 D CB 0.623 41.448 40.800 0.042 0.000 1.093 82 D HN -0.176 nan 8.370 nan 0.000 0.545 83 D N -1.617 118.809 120.400 0.043 0.000 2.349 83 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 83 D C -0.444 175.873 176.300 0.029 0.000 1.063 83 D CA 0.081 54.101 54.000 0.033 0.000 0.847 83 D CB -0.055 40.759 40.800 0.023 0.000 0.933 83 D HN 0.365 nan 8.370 nan 0.000 0.513 84 D N 1.038 121.460 120.400 0.036 0.000 2.411 84 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 84 D C 0.971 177.302 176.300 0.053 0.000 1.156 84 D CA -0.289 53.730 54.000 0.031 0.000 0.874 84 D CB 0.607 41.421 40.800 0.023 0.000 1.034 84 D HN 0.001 nan 8.370 nan 0.000 0.502 85 L N 3.018 124.266 121.223 0.042 0.000 2.645 85 L HA 0.013 4.353 4.340 -0.000 0.000 0.235 85 L C 1.838 178.734 176.870 0.042 0.000 1.150 85 L CA 0.064 54.941 54.840 0.062 0.000 0.911 85 L CB -0.359 41.722 42.059 0.035 0.000 1.077 85 L HN 0.341 nan 8.230 nan 0.000 0.438 86 T N 0.445 115.015 114.554 0.026 0.000 2.674 86 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 86 T C 1.449 176.156 174.700 0.012 0.000 1.039 86 T CA 1.996 64.095 62.100 -0.001 0.000 1.150 86 T CB -0.156 68.710 68.868 -0.003 0.000 0.864 86 T HN 0.590 nan 8.240 nan 0.000 0.427 87 D N 1.416 121.855 120.400 0.066 0.000 2.178 87 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 87 D C 1.432 177.873 176.300 0.234 0.000 0.974 87 D CA 0.925 54.997 54.000 0.120 0.000 0.841 87 D CB -0.671 40.190 40.800 0.102 0.000 0.953 87 D HN 0.313 nan 8.370 nan 0.000 0.478 88 D N 0.637 121.177 120.400 0.232 0.000 2.092 88 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 88 D C 2.152 178.301 176.300 -0.251 0.000 0.994 88 D CA 0.956 54.977 54.000 0.035 0.000 0.828 88 D CB -0.250 40.644 40.800 0.157 0.000 0.963 88 D HN 0.233 nan 8.370 nan 0.000 0.450 89 I N 0.167 120.603 120.570 -0.222 0.000 2.208 89 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 89 I C 2.382 178.277 176.117 -0.370 0.000 1.097 89 I CA 0.935 61.994 61.300 -0.401 0.000 1.363 89 I CB -0.260 37.581 38.000 -0.265 0.000 1.051 89 I HN 0.094 nan 8.210 nan 0.000 0.413 90 M N -0.361 119.114 119.600 -0.208 0.000 2.159 90 M HA -0.273 4.207 4.480 -0.000 0.000 0.263 90 M C 2.603 178.800 176.300 -0.173 0.000 1.063 90 M CA 1.699 56.899 55.300 -0.167 0.000 1.110 90 M CB -0.206 32.354 32.600 -0.067 0.000 1.374 90 M HN 0.482 nan 8.290 nan 0.000 0.411 91 c N -0.452 118.060 118.600 -0.146 0.000 2.466 91 c HA -0.064 4.506 4.570 -0.000 0.000 0.278 91 c C 2.572 176.450 174.090 -0.353 0.000 1.288 91 c CA 0.741 56.980 56.329 -0.149 0.000 1.722 91 c CB -0.729 41.762 42.510 -0.031 0.000 2.017 91 c HN 0.419 nan 8.230 nan 0.000 0.488 92 V N 1.028 120.641 119.914 -0.501 0.000 2.392 92 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 92 V C 2.530 178.403 176.094 -0.368 0.000 1.059 92 V CA 2.190 64.161 62.300 -0.548 0.000 1.051 92 V CB -0.647 30.521 31.823 -1.092 0.000 0.658 92 V HN 0.570 nan 8.190 nan 0.000 0.455 93 K N -0.396 119.748 120.400 -0.427 0.000 2.147 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 93 K C 2.259 178.753 176.600 -0.176 0.000 1.049 93 K CA 1.131 57.156 56.287 -0.437 0.000 0.936 93 K CB -0.137 31.965 32.500 -0.662 0.000 0.722 93 K HN 0.398 nan 8.250 nan 0.000 0.446 94 K N 0.607 120.906 120.400 -0.168 0.000 2.062 94 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 94 K C 2.077 178.598 176.600 -0.131 0.000 1.051 94 K CA 1.022 57.268 56.287 -0.068 0.000 0.941 94 K CB -0.066 32.430 32.500 -0.008 0.000 0.719 94 K HN 0.104 nan 8.250 nan 0.000 0.440 95 I N 1.438 121.755 120.570 -0.421 0.000 2.226 95 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 95 I C 2.278 178.263 176.117 -0.220 0.000 1.100 95 I CA 1.174 62.054 61.300 -0.700 0.000 1.374 95 I CB -0.287 37.018 38.000 -1.159 0.000 1.057 95 I HN 0.120 nan 8.210 nan 0.000 0.413 96 L N 0.257 121.473 121.223 -0.011 0.000 2.042 96 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 96 L C 2.210 179.162 176.870 0.135 0.000 1.076 96 L CA 1.399 56.334 54.840 0.158 0.000 0.749 96 L CB -0.712 41.529 42.059 0.303 0.000 0.893 96 L HN 0.286 nan 8.230 nan 0.000 0.432 97 D N -0.013 120.469 120.400 0.136 0.000 2.097 97 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 97 D C 2.236 178.588 176.300 0.086 0.000 0.989 97 D CA 1.177 55.248 54.000 0.120 0.000 0.827 97 D CB -0.002 40.871 40.800 0.123 0.000 0.966 97 D HN 0.276 nan 8.370 nan 0.000 0.456 98 K N 0.008 120.461 120.400 0.087 0.000 2.116 98 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 98 K C 1.954 178.613 176.600 0.099 0.000 1.052 98 K CA 0.618 56.969 56.287 0.108 0.000 0.952 98 K CB 0.402 33.017 32.500 0.191 0.000 0.729 98 K HN 0.102 nan 8.250 nan 0.000 0.446 99 V N -0.649 119.312 119.914 0.078 0.000 3.090 99 V HA 0.225 4.345 4.120 -0.000 0.000 0.237 99 V C 0.735 176.887 176.094 0.096 0.000 1.209 99 V CA 0.575 62.931 62.300 0.093 0.000 1.209 99 V CB 0.711 32.601 31.823 0.111 0.000 0.971 99 V HN 0.542 nan 8.190 nan 0.000 0.477 100 G N 0.049 108.905 108.800 0.093 0.000 2.440 100 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.684 100 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.684 100 G C -0.075 174.939 174.900 0.190 0.000 1.309 100 G CA -0.121 45.050 45.100 0.118 0.000 0.931 100 G HN 0.113 nan 8.290 nan 0.000 0.612 101 I N 0.298 120.946 120.570 0.131 0.000 2.493 101 I HA -0.003 4.167 4.170 -0.000 0.000 0.254 101 I C 1.862 178.117 176.117 0.230 0.000 1.160 101 I CA 1.538 62.898 61.300 0.099 0.000 1.445 101 I CB -0.157 37.587 38.000 -0.427 0.000 1.086 101 I HN 0.458 nan 8.210 nan 0.000 0.433 102 N N -0.472 118.341 118.700 0.189 0.000 2.575 102 N HA -0.165 4.575 4.740 -0.000 0.000 0.192 102 N C 1.372 176.985 175.510 0.173 0.000 1.200 102 N CA 0.394 53.575 53.050 0.218 0.000 0.897 102 N CB -0.457 38.127 38.487 0.162 0.000 0.990 102 N HN 0.572 nan 8.380 nan 0.000 0.449 103 Y N -0.248 120.072 120.300 0.032 0.000 2.352 103 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 103 Y C 0.297 176.055 175.900 -0.237 0.000 1.136 103 Y CA 0.676 58.669 58.100 -0.179 0.000 1.227 103 Y CB 0.117 38.312 38.460 -0.442 0.000 0.991 103 Y HN 0.011 nan 8.280 nan 0.000 0.545 104 W N 2.321 123.661 121.300 0.066 0.000 2.357 104 W HA 0.201 4.861 4.660 -0.000 0.000 0.317 104 W C 0.435 176.957 176.519 0.006 0.000 1.101 104 W CA -0.726 56.631 57.345 0.020 0.000 1.380 104 W CB 0.846 30.377 29.460 0.119 0.000 1.266 104 W HN 0.125 nan 8.180 nan 0.000 0.419 105 L N 3.347 124.615 121.223 0.075 0.000 2.191 105 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 105 L C 2.439 179.342 176.870 0.055 0.000 1.103 105 L CA 1.309 56.173 54.840 0.040 0.000 0.769 105 L CB -0.680 41.362 42.059 -0.029 0.000 0.908 105 L HN 0.457 nan 8.230 nan 0.000 0.438 106 A N -0.998 121.877 122.820 0.091 0.000 2.015 106 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 106 A C 2.244 179.828 177.584 0.001 0.000 1.163 106 A CA 1.364 53.406 52.037 0.009 0.000 0.646 106 A CB -0.783 18.241 19.000 0.040 0.000 0.806 106 A HN 0.518 nan 8.150 nan 0.000 0.448 107 H N 0.086 119.166 119.070 0.017 0.000 2.256 107 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 107 H C 2.145 177.446 175.328 -0.044 0.000 1.071 107 H CA 2.123 58.144 56.048 -0.045 0.000 1.280 107 H CB -0.245 29.483 29.762 -0.057 0.000 1.370 107 H HN 0.481 nan 8.280 nan 0.000 0.490 108 K N 0.315 120.619 120.400 -0.161 0.000 2.063 108 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 108 K C 2.349 178.850 176.600 -0.166 0.000 1.048 108 K CA 1.331 57.510 56.287 -0.180 0.000 0.928 108 K CB -0.187 32.313 32.500 -0.001 0.000 0.713 108 K HN 0.323 nan 8.250 nan 0.000 0.442 109 A N 0.761 123.516 122.820 -0.109 0.000 1.835 109 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 109 A C 1.919 179.433 177.584 -0.116 0.000 1.199 109 A CA 1.667 53.646 52.037 -0.097 0.000 0.615 109 A CB -0.427 18.524 19.000 -0.082 0.000 0.838 109 A HN 0.335 nan 8.150 nan 0.000 0.444 110 L N -1.905 119.228 121.223 -0.151 0.000 2.731 110 L HA 0.167 4.507 4.340 -0.000 0.000 0.240 110 L C 0.340 177.180 176.870 -0.049 0.000 1.120 110 L CA -0.210 54.564 54.840 -0.111 0.000 0.913 110 L CB 0.599 42.509 42.059 -0.249 0.000 1.213 110 L HN 0.344 nan 8.230 nan 0.000 0.515 111 c N -0.905 117.599 118.600 -0.161 0.000 2.513 111 c HA 0.324 4.894 4.570 -0.000 0.000 0.281 111 c C 1.899 175.823 174.090 -0.276 0.000 1.501 111 c CA -0.273 55.963 56.329 -0.154 0.000 1.749 111 c CB -0.816 41.613 42.510 -0.136 0.000 2.955 111 c HN 0.323 nan 8.230 nan 0.000 0.532 112 S N 1.082 116.642 115.700 -0.233 0.000 2.502 112 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 112 S C 0.732 175.301 174.600 -0.051 0.000 1.061 112 S CA 0.363 58.436 58.200 -0.211 0.000 0.935 112 S CB 0.290 63.363 63.200 -0.212 0.000 0.809 112 S HN 0.873 nan 8.310 nan 0.000 0.510 113 E N 0.132 120.332 120.200 -0.001 0.000 2.423 113 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 113 E C -0.739 175.917 176.600 0.092 0.000 0.948 113 E CA -1.016 55.409 56.400 0.042 0.000 0.802 113 E CB 0.983 30.697 29.700 0.023 0.000 1.339 113 E HN -0.072 nan 8.360 nan 0.000 0.445 114 K N -0.134 120.315 120.400 0.083 0.000 3.281 114 K HA -0.189 4.131 4.320 -0.000 0.000 0.295 114 K C 0.356 177.042 176.600 0.144 0.000 1.233 114 K CA 0.541 56.879 56.287 0.085 0.000 0.866 114 K CB -1.491 31.053 32.500 0.074 0.000 1.265 114 K HN 0.673 nan 8.250 nan 0.000 0.482 115 L N 0.476 121.816 121.223 0.195 0.000 2.740 115 L HA -0.171 4.169 4.340 -0.000 0.000 0.242 115 L C 1.646 178.667 176.870 0.251 0.000 1.175 115 L CA 0.965 55.997 54.840 0.321 0.000 0.859 115 L CB -0.346 41.853 42.059 0.234 0.000 0.992 115 L HN 0.278 nan 8.230 nan 0.000 0.454 116 D N 0.315 120.779 120.400 0.107 0.000 2.149 116 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 116 D C 1.955 178.223 176.300 -0.052 0.000 0.972 116 D CA 1.267 55.288 54.000 0.036 0.000 0.835 116 D CB -0.001 40.797 40.800 -0.002 0.000 0.966 116 D HN 0.624 nan 8.370 nan 0.000 0.476 117 Q N -0.205 119.462 119.800 -0.221 0.000 2.364 117 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 117 Q C 1.212 176.890 176.000 -0.537 0.000 0.970 117 Q CA 0.798 56.321 55.803 -0.465 0.000 0.888 117 Q CB -0.474 27.832 28.738 -0.720 0.000 0.951 117 Q HN 0.443 nan 8.270 nan 0.000 0.469 118 W N 0.380 121.725 121.300 0.076 0.000 3.256 118 W HA 0.226 4.886 4.660 -0.000 0.000 0.269 118 W C 0.213 176.888 176.519 0.260 0.000 1.310 118 W CA -0.928 56.505 57.345 0.146 0.000 1.673 118 W CB 0.418 29.971 29.460 0.155 0.000 1.115 118 W HN 0.059 nan 8.180 nan 0.000 0.686 119 L N 0.340 121.723 121.223 0.268 0.000 2.468 119 L HA 0.288 4.628 4.340 -0.000 0.000 0.254 119 L C 0.657 177.496 176.870 -0.052 0.000 1.171 119 L CA -0.257 54.654 54.840 0.119 0.000 0.809 119 L CB 0.753 42.822 42.059 0.016 0.000 1.155 119 L HN -0.024 nan 8.230 nan 0.000 0.473 120 c N 0.000 118.401 118.600 -0.332 0.000 2.653 120 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 120 c CA 0.000 56.174 56.329 -0.258 0.000 1.963 120 c CB 0.000 42.302 42.510 -0.347 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568