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 2g4n_1_C DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 0.000 176.630 176.600 0.050 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 Q N 4.612 124.445 119.800 0.054 0.000 2.369 2 Q HA 0.327 4.667 4.340 0.000 0.000 0.247 2 Q C -0.987 175.051 176.000 0.063 0.000 1.083 2 Q CA 0.046 55.895 55.803 0.077 0.000 0.905 2 Q CB 0.304 29.087 28.738 0.075 0.000 1.305 2 Q HN 0.476 nan 8.270 nan 0.000 0.465 3 L N 2.514 123.773 121.223 0.060 0.000 2.418 3 L HA 0.426 4.766 4.340 0.000 0.000 0.265 3 L C 0.820 177.625 176.870 -0.108 0.000 1.143 3 L CA -0.585 54.232 54.840 -0.039 0.000 0.809 3 L CB 0.883 42.880 42.059 -0.103 0.000 1.124 3 L HN 0.628 nan 8.230 nan 0.000 0.456 4 T N -2.144 112.310 114.554 -0.168 0.000 2.927 4 T HA 0.204 4.554 4.350 0.000 0.000 0.281 4 T C 0.843 175.299 174.700 -0.406 0.000 0.998 4 T CA -0.838 61.155 62.100 -0.179 0.000 1.019 4 T CB 1.974 70.798 68.868 -0.073 0.000 1.061 4 T HN 0.626 nan 8.240 nan 0.000 0.518 5 K N -0.207 120.012 120.400 -0.301 0.000 2.000 5 K HA -0.156 4.164 4.320 0.000 0.000 0.218 5 K C 2.015 178.551 176.600 -0.107 0.000 1.053 5 K CA 2.041 58.190 56.287 -0.231 0.000 0.946 5 K CB -0.609 31.905 32.500 0.023 0.000 0.723 5 K HN 0.753 nan 8.250 nan 0.000 0.446 6 c N 0.790 119.351 118.600 -0.064 0.000 2.468 6 c HA 0.031 4.602 4.570 0.000 0.000 0.277 6 c C 2.445 176.562 174.090 0.045 0.000 1.400 6 c CA 0.172 56.497 56.329 -0.007 0.000 1.770 6 c CB -0.637 41.813 42.510 -0.100 0.000 1.905 6 c HN 0.632 nan 8.230 nan 0.000 0.519 7 E N 1.035 121.213 120.200 -0.037 0.000 2.077 7 E HA -0.173 4.177 4.350 0.000 0.000 0.193 7 E C 2.027 178.598 176.600 -0.050 0.000 0.989 7 E CA 1.376 57.753 56.400 -0.039 0.000 0.800 7 E CB 0.086 29.741 29.700 -0.075 0.000 0.746 7 E HN 0.435 nan 8.360 nan 0.000 0.452 8 V N 1.025 120.856 119.914 -0.137 0.000 2.287 8 V HA -0.264 3.856 4.120 0.000 0.000 0.248 8 V C 2.130 178.231 176.094 0.012 0.000 1.053 8 V CA 2.071 64.299 62.300 -0.121 0.000 1.027 8 V CB -0.733 30.944 31.823 -0.244 0.000 0.646 8 V HN 0.351 nan 8.190 nan 0.000 0.447 9 F N 0.995 120.908 119.950 -0.060 0.000 2.091 9 F HA -0.257 4.270 4.527 0.000 0.000 0.299 9 F C 2.602 178.396 175.800 -0.010 0.000 1.103 9 F CA 2.117 60.115 58.000 -0.002 0.000 1.228 9 F CB -0.182 38.825 39.000 0.012 0.000 0.984 9 F HN -0.050 nan 8.300 nan 0.000 0.477 10 R N 0.218 120.839 120.500 0.203 0.000 2.073 10 R HA -0.138 4.202 4.340 0.000 0.000 0.234 10 R C 2.254 178.544 176.300 -0.016 0.000 1.134 10 R CA 1.934 58.093 56.100 0.098 0.000 0.952 10 R CB -0.449 29.915 30.300 0.107 0.000 0.850 10 R HN 0.381 nan 8.270 nan 0.000 0.433 11 E N 0.087 120.270 120.200 -0.027 0.000 2.208 11 E HA -0.086 4.264 4.350 0.000 0.000 0.193 11 E C 1.167 177.718 176.600 -0.082 0.000 0.988 11 E CA 0.658 57.029 56.400 -0.048 0.000 0.828 11 E CB 0.161 29.834 29.700 -0.046 0.000 0.763 11 E HN 0.315 nan 8.360 nan 0.000 0.478 12 L N 1.054 122.206 121.223 -0.118 0.000 2.627 12 L HA 0.070 4.410 4.340 0.000 0.000 0.232 12 L C 2.108 178.864 176.870 -0.190 0.000 1.150 12 L CA 0.077 54.816 54.840 -0.167 0.000 0.917 12 L CB -0.224 41.718 42.059 -0.196 0.000 1.104 12 L HN 0.053 nan 8.230 nan 0.000 0.445 13 K N 0.857 121.155 120.400 -0.171 0.000 2.113 13 K HA -0.249 4.071 4.320 0.000 0.000 0.208 13 K C 1.403 177.932 176.600 -0.117 0.000 1.047 13 K CA 1.683 57.869 56.287 -0.168 0.000 0.928 13 K CB 0.090 32.520 32.500 -0.116 0.000 0.716 13 K HN 0.285 nan 8.250 nan 0.000 0.446 14 D N 0.719 121.055 120.400 -0.108 0.000 2.265 14 D HA -0.149 4.491 4.640 0.000 0.000 0.208 14 D C 1.676 177.916 176.300 -0.101 0.000 0.977 14 D CA 0.824 54.768 54.000 -0.094 0.000 0.871 14 D CB 0.087 40.820 40.800 -0.112 0.000 0.925 14 D HN 0.321 nan 8.370 nan 0.000 0.485 15 L N 0.306 121.441 121.223 -0.147 0.000 2.552 15 L HA -0.013 4.327 4.340 0.000 0.000 0.227 15 L C 1.266 178.177 176.870 0.067 0.000 1.146 15 L CA 0.137 54.908 54.840 -0.116 0.000 0.858 15 L CB -0.019 41.818 42.059 -0.370 0.000 0.969 15 L HN -0.189 nan 8.230 nan 0.000 0.451 16 K N 0.762 121.174 120.400 0.020 0.000 2.382 16 K HA 0.143 4.463 4.320 0.000 0.000 0.286 16 K C 0.968 177.618 176.600 0.083 0.000 1.062 16 K CA 0.832 57.144 56.287 0.041 0.000 1.000 16 K CB 0.104 32.584 32.500 -0.034 0.000 0.954 16 K HN 0.237 nan 8.250 nan 0.000 0.470 17 G N 3.515 112.381 108.800 0.109 0.000 2.195 17 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 17 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 17 G C -0.287 174.668 174.900 0.092 0.000 0.984 17 G CA 0.077 45.224 45.100 0.079 0.000 0.633 17 G HN 0.702 nan 8.290 nan 0.000 0.525 18 Y N 1.367 121.694 120.300 0.045 0.000 2.465 18 Y HA 0.374 4.924 4.550 0.000 0.000 0.331 18 Y C 1.532 177.462 175.900 0.048 0.000 1.102 18 Y CA 1.151 59.273 58.100 0.036 0.000 1.358 18 Y CB 0.854 39.325 38.460 0.020 0.000 1.213 18 Y HN 1.222 nan 8.280 nan 0.000 0.525 19 G N 3.591 112.265 108.800 -0.211 0.000 2.203 19 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 19 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 19 G C 0.916 175.792 174.900 -0.040 0.000 1.012 19 G CA 0.495 45.551 45.100 -0.073 0.000 0.749 19 G HN 2.006 nan 8.290 nan 0.000 0.512 20 G N -2.497 106.279 108.800 -0.040 0.000 2.258 20 G HA2 -0.010 3.950 3.960 0.000 0.000 0.274 20 G HA3 -0.010 3.950 3.960 0.000 0.000 0.274 20 G C 0.306 175.195 174.900 -0.018 0.000 1.021 20 G CA 0.651 45.739 45.100 -0.020 0.000 0.798 20 G HN 1.672 nan 8.290 nan 0.000 0.507 21 V N 1.384 121.295 119.914 -0.005 0.000 2.350 21 V HA 0.602 4.722 4.120 0.000 0.000 0.276 21 V C 1.053 177.164 176.094 0.029 0.000 1.028 21 V CA -0.171 62.076 62.300 -0.087 0.000 0.860 21 V CB 1.348 32.975 31.823 -0.326 0.000 0.990 21 V HN 0.857 nan 8.190 nan 0.000 0.453 22 S N 5.239 120.950 115.700 0.018 0.000 2.600 22 S HA 0.282 4.752 4.470 0.000 0.000 0.265 22 S C 0.938 175.610 174.600 0.120 0.000 1.325 22 S CA -0.423 57.822 58.200 0.075 0.000 1.002 22 S CB 0.854 64.100 63.200 0.076 0.000 0.921 22 S HN 0.379 nan 8.310 nan 0.000 0.554 23 L N 1.950 123.241 121.223 0.113 0.000 2.027 23 L HA 0.167 4.507 4.340 0.000 0.000 0.206 23 L C -0.715 176.288 176.870 0.221 0.000 1.074 23 L CA 1.258 56.151 54.840 0.090 0.000 0.745 23 L CB -2.328 39.559 42.059 -0.286 0.000 0.898 23 L HN 0.580 nan 8.230 nan 0.000 0.433 24 P HA -0.190 nan 4.420 nan 0.000 0.216 24 P C 1.425 178.826 177.300 0.168 0.000 1.150 24 P CA 1.334 64.623 63.100 0.315 0.000 0.843 24 P CB 0.088 31.963 31.700 0.292 0.000 0.787 25 E N -2.052 118.194 120.200 0.077 0.000 2.072 25 E HA -0.173 4.177 4.350 0.000 0.000 0.191 25 E C 1.873 178.406 176.600 -0.112 0.000 0.985 25 E CA 1.018 57.386 56.400 -0.054 0.000 0.801 25 E CB -0.459 29.200 29.700 -0.068 0.000 0.750 25 E HN 0.366 nan 8.360 nan 0.000 0.452 26 W N -0.034 121.255 121.300 -0.019 0.000 2.476 26 W HA -0.093 4.567 4.660 0.000 0.000 0.281 26 W C 2.099 178.582 176.519 -0.060 0.000 1.230 26 W CA 0.107 57.413 57.345 -0.066 0.000 1.287 26 W CB 0.149 29.570 29.460 -0.066 0.000 1.108 26 W HN -0.085 nan 8.180 nan 0.000 0.567 27 V N -0.616 119.440 119.914 0.236 0.000 2.358 27 V HA -0.342 3.778 4.120 0.000 0.000 0.246 27 V C 2.121 178.112 176.094 -0.171 0.000 1.047 27 V CA 1.718 64.139 62.300 0.202 0.000 1.035 27 V CB -0.979 31.064 31.823 0.366 0.000 0.658 27 V HN 0.413 nan 8.190 nan 0.000 0.452 28 c N -0.009 118.240 118.600 -0.584 0.000 2.462 28 c HA -0.172 4.398 4.570 0.000 0.000 0.278 28 c C 3.031 176.849 174.090 -0.453 0.000 1.253 28 c CA 2.037 57.624 56.329 -1.236 0.000 1.713 28 c CB -1.091 40.721 42.510 -1.163 0.000 2.049 28 c HN 0.620 nan 8.230 nan 0.000 0.477 29 T N 0.752 115.202 114.554 -0.174 0.000 2.708 29 T HA -0.155 4.195 4.350 0.000 0.000 0.266 29 T C 1.860 176.598 174.700 0.063 0.000 1.037 29 T CA 2.517 64.610 62.100 -0.012 0.000 1.146 29 T CB -0.780 68.033 68.868 -0.091 0.000 0.865 29 T HN 0.870 nan 8.240 nan 0.000 0.435 30 T N 0.979 115.596 114.554 0.105 0.000 2.788 30 T HA -0.127 4.223 4.350 0.000 0.000 0.268 30 T C 1.732 176.380 174.700 -0.087 0.000 1.044 30 T CA 0.949 63.078 62.100 0.050 0.000 1.139 30 T CB -0.866 68.012 68.868 0.017 0.000 0.867 30 T HN 0.258 nan 8.240 nan 0.000 0.454 31 F N 2.744 122.415 119.950 -0.464 0.000 2.065 31 F HA -0.146 4.381 4.527 0.000 0.000 0.298 31 F C 2.171 177.634 175.800 -0.562 0.000 1.112 31 F CA 1.512 58.914 58.000 -0.997 0.000 1.212 31 F CB -0.948 37.386 39.000 -1.110 0.000 0.975 31 F HN 0.323 nan 8.300 nan 0.000 0.476 32 H N -1.806 117.071 119.070 -0.322 0.000 2.555 32 H HA 0.030 4.586 4.556 0.000 0.000 0.269 32 H C 1.700 176.928 175.328 -0.166 0.000 0.988 32 H CA 1.079 56.947 56.048 -0.300 0.000 1.178 32 H CB 0.138 29.816 29.762 -0.140 0.000 1.373 32 H HN 0.247 nan 8.280 nan 0.000 0.588 33 T N -1.643 112.918 114.554 0.010 0.000 3.042 33 T HA -0.035 4.315 4.350 0.000 0.000 0.245 33 T C 1.784 176.503 174.700 0.032 0.000 1.029 33 T CA 0.981 63.143 62.100 0.103 0.000 1.120 33 T CB 0.279 69.325 68.868 0.296 0.000 0.917 33 T HN 0.356 nan 8.240 nan 0.000 0.467 34 S N -0.280 115.399 115.700 -0.035 0.000 2.733 34 S HA 0.445 4.915 4.470 0.000 0.000 0.247 34 S C 1.589 176.129 174.600 -0.101 0.000 1.043 34 S CA 0.472 58.651 58.200 -0.035 0.000 1.066 34 S CB 0.378 63.581 63.200 0.004 0.000 1.045 34 S HN 0.608 nan 8.310 nan 0.000 0.586 35 G N 1.450 110.094 108.800 -0.261 0.000 2.225 35 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 35 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 35 G C 0.320 175.180 174.900 -0.068 0.000 1.024 35 G CA 0.291 45.191 45.100 -0.334 0.000 0.784 35 G HN 0.906 nan 8.290 nan 0.000 0.507 36 Y N -2.475 117.832 120.300 0.013 0.000 4.729 36 Y HA -0.235 4.315 4.550 0.000 0.000 0.239 36 Y C 0.828 176.728 175.900 0.001 0.000 1.043 36 Y CA 0.443 58.554 58.100 0.017 0.000 2.045 36 Y CB -1.356 37.159 38.460 0.092 0.000 1.599 36 Y HN 0.533 nan 8.280 nan 0.000 0.655 37 D N 0.999 121.473 120.400 0.124 0.000 2.329 37 D HA 0.237 4.877 4.640 0.000 0.000 0.232 37 D C 1.067 177.407 176.300 0.066 0.000 1.088 37 D CA 0.378 54.429 54.000 0.085 0.000 0.835 37 D CB 1.373 42.209 40.800 0.060 0.000 1.078 37 D HN 0.194 nan 8.370 nan 0.000 0.495 38 T N 0.805 115.398 114.554 0.065 0.000 3.055 38 T HA -0.083 4.267 4.350 0.000 0.000 0.265 38 T C 1.162 175.926 174.700 0.107 0.000 1.111 38 T CA 0.847 62.991 62.100 0.074 0.000 1.118 38 T CB -0.024 68.883 68.868 0.065 0.000 0.909 38 T HN 0.418 nan 8.240 nan 0.000 0.501 39 Q N 0.778 120.633 119.800 0.091 0.000 2.220 39 Q HA 0.528 4.868 4.340 0.000 0.000 0.205 39 Q C 0.456 176.508 176.000 0.086 0.000 0.865 39 Q CA -0.468 55.395 55.803 0.099 0.000 0.960 39 Q CB 0.449 29.233 28.738 0.076 0.000 1.097 39 Q HN 0.650 nan 8.270 nan 0.000 0.493 40 A N 1.343 124.210 122.820 0.078 0.000 2.488 40 A HA 0.335 4.655 4.320 0.000 0.000 0.249 40 A C -0.250 177.350 177.584 0.027 0.000 1.083 40 A CA 0.200 52.264 52.037 0.046 0.000 0.768 40 A CB 0.067 19.090 19.000 0.038 0.000 1.017 40 A HN 0.350 nan 8.150 nan 0.000 0.496 41 I N 3.119 123.675 120.570 -0.023 0.000 2.447 41 I HA 0.328 4.498 4.170 0.000 0.000 0.287 41 I C -0.898 175.158 176.117 -0.102 0.000 1.023 41 I CA -0.677 60.554 61.300 -0.115 0.000 1.083 41 I CB 2.093 40.024 38.000 -0.115 0.000 1.245 41 I HN 0.283 nan 8.210 nan 0.000 0.434 42 V N 6.512 126.350 119.914 -0.125 0.000 2.409 42 V HA 0.438 4.558 4.120 0.000 0.000 0.291 42 V C -0.344 175.689 176.094 -0.101 0.000 1.020 42 V CA -0.481 61.769 62.300 -0.083 0.000 0.848 42 V CB 1.716 33.511 31.823 -0.048 0.000 0.990 42 V HN 0.836 nan 8.190 nan 0.000 0.430 43 Q N 3.422 123.179 119.800 -0.071 0.000 2.423 43 Q HA 0.733 5.073 4.340 0.000 0.000 0.278 43 Q C -0.850 175.133 176.000 -0.028 0.000 1.097 43 Q CA -0.986 54.785 55.803 -0.053 0.000 0.809 43 Q CB 2.775 31.483 28.738 -0.050 0.000 1.391 43 Q HN 0.513 nan 8.270 nan 0.000 0.428 44 N N 1.033 119.724 118.700 -0.016 0.000 3.866 44 N HA -0.023 4.717 4.740 0.000 0.000 0.151 44 N C -0.939 174.570 175.510 -0.001 0.000 1.455 44 N CA 0.542 53.586 53.050 -0.009 0.000 1.007 44 N CB -0.228 38.252 38.487 -0.012 0.000 1.739 44 N HN 0.907 nan 8.380 nan 0.000 0.709 45 N N 0.814 119.514 118.700 0.000 0.000 2.400 45 N HA -0.372 4.368 4.740 0.000 0.000 0.223 45 N C 0.578 176.094 175.510 0.010 0.000 0.653 45 N CA 2.770 55.822 53.050 0.004 0.000 2.348 45 N CB -1.008 37.480 38.487 0.001 0.000 0.848 45 N HN 0.756 nan 8.380 nan 0.000 0.660 46 D N -1.166 119.241 120.400 0.011 0.000 2.423 46 D HA 0.112 4.752 4.640 0.000 0.000 0.208 46 D C 0.042 176.361 176.300 0.032 0.000 1.068 46 D CA 0.689 54.700 54.000 0.017 0.000 0.860 46 D CB 0.188 40.995 40.800 0.011 0.000 0.992 46 D HN 0.545 nan 8.370 nan 0.000 0.504 47 S N -0.057 115.663 115.700 0.032 0.000 2.588 47 S HA 0.581 5.051 4.470 0.000 0.000 0.275 47 S C -0.555 174.068 174.600 0.037 0.000 1.130 47 S CA -0.579 57.653 58.200 0.054 0.000 0.855 47 S CB 2.111 65.348 63.200 0.062 0.000 1.116 47 S HN 0.188 nan 8.310 nan 0.000 0.472 48 T N -0.922 113.670 114.554 0.064 0.000 2.912 48 T HA 0.700 5.050 4.350 0.000 0.000 0.299 48 T C -1.352 173.342 174.700 -0.011 0.000 1.052 48 T CA -0.550 61.525 62.100 -0.043 0.000 0.996 48 T CB 1.750 70.531 68.868 -0.146 0.000 1.070 48 T HN 0.732 nan 8.240 nan 0.000 0.465 49 E N 1.330 121.440 120.200 -0.151 0.000 2.256 49 E HA 0.542 4.892 4.350 0.000 0.000 0.267 49 E C -1.657 174.851 176.600 -0.154 0.000 0.892 49 E CA -0.822 55.585 56.400 0.012 0.000 0.775 49 E CB 2.067 31.806 29.700 0.066 0.000 1.207 49 E HN 0.659 nan 8.360 nan 0.000 0.420 50 Y N 0.643 121.057 120.300 0.190 0.000 2.373 50 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 50 Y C 0.656 176.678 175.900 0.204 0.000 0.979 50 Y CA -0.058 58.171 58.100 0.216 0.000 1.080 50 Y CB 2.224 40.885 38.460 0.335 0.000 1.190 50 Y HN 0.801 nan 8.280 nan 0.000 0.446 51 G N 1.277 110.256 108.800 0.297 0.000 2.632 51 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 51 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 51 G C 0.290 175.268 174.900 0.130 0.000 1.341 51 G CA -0.131 45.107 45.100 0.230 0.000 0.880 51 G HN 0.805 nan 8.290 nan 0.000 0.566 52 L N -0.836 120.408 121.223 0.035 0.000 2.043 52 L HA 0.134 4.475 4.340 0.000 0.000 0.212 52 L C 2.433 179.178 176.870 -0.209 0.000 1.075 52 L CA 2.988 57.726 54.840 -0.169 0.000 0.752 52 L CB -0.589 41.211 42.059 -0.432 0.000 0.891 52 L HN 0.534 nan 8.230 nan 0.000 0.432 53 F N -0.744 119.274 119.950 0.114 0.000 2.765 53 F HA 0.184 4.711 4.527 0.000 0.000 0.302 53 F C 0.825 176.853 175.800 0.381 0.000 1.111 53 F CA -0.399 57.772 58.000 0.285 0.000 1.359 53 F CB -0.265 38.832 39.000 0.161 0.000 1.097 53 F HN 0.037 nan 8.300 nan 0.000 0.577 54 Q N 0.954 120.971 119.800 0.361 0.000 2.443 54 Q HA -0.214 4.126 4.340 0.000 0.000 0.337 54 Q C -0.292 175.891 176.000 0.306 0.000 1.401 54 Q CA 0.606 56.577 55.803 0.281 0.000 0.943 54 Q CB -1.950 26.916 28.738 0.213 0.000 1.177 54 Q HN 0.472 nan 8.270 nan 0.000 0.394 55 I N 1.999 122.710 120.570 0.236 0.000 2.471 55 I HA -0.005 4.165 4.170 0.000 0.000 0.286 55 I C 1.069 177.416 176.117 0.383 0.000 1.079 55 I CA -0.236 61.135 61.300 0.118 0.000 1.398 55 I CB 0.562 38.391 38.000 -0.285 0.000 1.403 55 I HN 0.287 nan 8.210 nan 0.000 0.530 56 N N 5.424 124.395 118.700 0.452 0.000 2.489 56 N HA 0.127 4.867 4.740 0.000 0.000 0.284 56 N C 0.160 175.945 175.510 0.459 0.000 1.158 56 N CA -0.807 52.527 53.050 0.473 0.000 0.965 56 N CB 0.602 39.335 38.487 0.410 0.000 1.195 56 N HN 0.545 nan 8.380 nan 0.000 0.506 57 N N 0.480 119.404 118.700 0.373 0.000 2.322 57 N HA 0.016 4.756 4.740 0.000 0.000 0.194 57 N C 0.179 175.783 175.510 0.156 0.000 1.126 57 N CA 0.207 53.425 53.050 0.280 0.000 0.845 57 N CB 0.128 38.812 38.487 0.328 0.000 0.976 57 N HN 0.573 nan 8.380 nan 0.000 0.475 58 K N 0.423 120.899 120.400 0.126 0.000 2.067 58 K HA 0.188 4.508 4.320 0.000 0.000 0.203 58 K C 1.719 178.278 176.600 -0.068 0.000 1.048 58 K CA 1.489 57.797 56.287 0.035 0.000 0.954 58 K CB 0.169 32.690 32.500 0.034 0.000 0.737 58 K HN 0.383 nan 8.250 nan 0.000 0.444 59 I N -5.496 114.960 120.570 -0.191 0.000 4.655 59 I HA 0.236 4.406 4.170 0.000 0.000 0.333 59 I C 0.908 176.712 176.117 -0.521 0.000 1.312 59 I CA -0.418 60.611 61.300 -0.451 0.000 1.270 59 I CB 0.118 37.696 38.000 -0.703 0.000 1.318 59 I HN 0.039 nan 8.210 nan 0.000 0.456 60 W N 2.726 124.057 121.300 0.051 0.000 2.640 60 W HA 0.284 4.945 4.660 0.000 0.000 0.271 60 W C 1.151 177.725 176.519 0.091 0.000 1.218 60 W CA 0.480 57.851 57.345 0.042 0.000 1.382 60 W CB 0.334 29.788 29.460 -0.009 0.000 1.067 60 W HN 0.376 nan 8.180 nan 0.000 0.590 61 c N -1.266 117.496 118.600 0.270 0.000 3.291 61 c HA 0.699 5.269 4.570 0.000 0.000 0.316 61 c C -0.646 173.480 174.090 0.061 0.000 1.391 61 c CA -1.672 54.753 56.329 0.161 0.000 1.394 61 c CB 1.283 43.920 42.510 0.211 0.000 1.744 61 c HN 0.076 nan 8.230 nan 0.000 0.461 62 K N 1.171 121.559 120.400 -0.020 0.000 2.159 62 K HA 0.665 4.985 4.320 0.000 0.000 0.266 62 K C -0.964 175.603 176.600 -0.055 0.000 0.975 62 K CA 0.018 56.289 56.287 -0.026 0.000 0.865 62 K CB 0.948 33.420 32.500 -0.047 0.000 1.087 62 K HN 0.976 nan 8.250 nan 0.000 0.446 63 D N 1.409 121.812 120.400 0.006 0.000 2.664 63 D HA 0.150 4.790 4.640 0.000 0.000 0.292 63 D C -0.002 176.331 176.300 0.054 0.000 1.214 63 D CA -0.532 53.480 54.000 0.019 0.000 0.932 63 D CB 0.463 41.312 40.800 0.081 0.000 1.420 63 D HN 0.329 nan 8.370 nan 0.000 0.471 64 D N -0.440 119.997 120.400 0.061 0.000 2.123 64 D HA -0.189 4.451 4.640 0.000 0.000 0.196 64 D C 1.591 177.936 176.300 0.075 0.000 0.992 64 D CA 1.384 55.421 54.000 0.062 0.000 0.833 64 D CB 0.011 40.846 40.800 0.059 0.000 0.954 64 D HN 0.549 nan 8.370 nan 0.000 0.455 65 Q N -0.070 119.786 119.800 0.093 0.000 2.096 65 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 65 Q C 0.548 176.596 176.000 0.080 0.000 0.982 65 Q CA 0.929 56.784 55.803 0.086 0.000 0.850 65 Q CB 0.174 28.975 28.738 0.104 0.000 0.901 65 Q HN 0.153 nan 8.270 nan 0.000 0.422 66 N N -0.718 118.039 118.700 0.096 0.000 2.750 66 N HA 0.147 4.887 4.740 0.000 0.000 0.253 66 N C -2.409 173.171 175.510 0.115 0.000 1.408 66 N CA -1.340 51.768 53.050 0.096 0.000 0.780 66 N CB 1.402 39.940 38.487 0.084 0.000 1.191 66 N HN 0.035 nan 8.380 nan 0.000 0.511 67 P HA -0.040 nan 4.420 nan 0.000 0.223 67 P C 0.252 177.596 177.300 0.072 0.000 1.151 67 P CA 1.086 64.257 63.100 0.119 0.000 0.787 67 P CB 0.147 31.933 31.700 0.143 0.000 0.788 68 H N -1.130 117.937 119.070 -0.004 0.000 2.524 68 H HA 0.202 4.758 4.556 0.000 0.000 0.280 68 H C 0.774 176.090 175.328 -0.020 0.000 1.018 68 H CA -0.485 55.556 56.048 -0.012 0.000 1.165 68 H CB -0.806 28.949 29.762 -0.011 0.000 1.411 68 H HN 0.046 nan 8.280 nan 0.000 0.569 69 S N 0.786 116.531 115.700 0.074 0.000 2.571 69 S HA -0.110 4.360 4.470 0.000 0.000 0.298 69 S C 1.910 176.498 174.600 -0.020 0.000 1.280 69 S CA 0.314 58.524 58.200 0.016 0.000 1.052 69 S CB 0.436 63.647 63.200 0.019 0.000 0.799 69 S HN 0.647 nan 8.310 nan 0.000 0.501 70 S N 3.887 119.553 115.700 -0.057 0.000 2.423 70 S HA -0.242 4.228 4.470 0.000 0.000 0.238 70 S C 0.951 175.504 174.600 -0.080 0.000 1.028 70 S CA 1.386 59.536 58.200 -0.083 0.000 1.000 70 S CB -0.907 62.209 63.200 -0.141 0.000 0.797 70 S HN 1.193 nan 8.310 nan 0.000 0.487 71 N N 0.507 119.166 118.700 -0.069 0.000 2.696 71 N HA -0.155 4.585 4.740 0.000 0.000 0.256 71 N C 0.160 175.668 175.510 -0.003 0.000 1.031 71 N CA 0.769 53.807 53.050 -0.019 0.000 0.730 71 N CB -1.957 36.519 38.487 -0.020 0.000 0.894 71 N HN 0.680 nan 8.380 nan 0.000 0.544 72 I N -1.139 119.420 120.570 -0.017 0.000 2.546 72 I HA -0.216 3.954 4.170 0.000 0.000 0.255 72 I C 1.885 178.077 176.117 0.125 0.000 1.163 72 I CA 0.873 62.186 61.300 0.022 0.000 1.457 72 I CB -0.177 37.790 38.000 -0.054 0.000 1.092 72 I HN 0.462 nan 8.210 nan 0.000 0.434 73 c N 0.320 119.043 118.600 0.204 0.000 2.522 73 c HA 0.031 4.601 4.570 0.000 0.000 0.271 73 c C 1.323 175.473 174.090 0.101 0.000 1.425 73 c CA -0.015 56.427 56.329 0.188 0.000 1.751 73 c CB -2.111 40.573 42.510 0.289 0.000 1.775 73 c HN 0.663 nan 8.230 nan 0.000 0.557 74 N N 0.302 119.037 118.700 0.059 0.000 2.726 74 N HA -0.207 4.533 4.740 0.000 0.000 0.253 74 N C -0.748 174.750 175.510 -0.021 0.000 1.059 74 N CA 0.343 53.399 53.050 0.010 0.000 0.701 74 N CB -0.790 37.702 38.487 0.007 0.000 0.899 74 N HN 0.673 nan 8.380 nan 0.000 0.548 75 I N 0.163 120.706 120.570 -0.046 0.000 2.828 75 I HA 0.156 4.326 4.170 0.000 0.000 0.295 75 I C -0.340 175.659 176.117 -0.198 0.000 1.459 75 I CA -0.566 60.652 61.300 -0.136 0.000 1.015 75 I CB 1.942 39.836 38.000 -0.178 0.000 1.345 75 I HN 0.162 nan 8.210 nan 0.000 0.449 76 S N 4.269 119.820 115.700 -0.248 0.000 2.531 76 S HA 0.098 4.568 4.470 0.000 0.000 0.279 76 S C 1.127 175.433 174.600 -0.490 0.000 1.305 76 S CA -0.359 57.675 58.200 -0.277 0.000 1.058 76 S CB 0.795 63.873 63.200 -0.205 0.000 0.899 76 S HN 0.782 nan 8.310 nan 0.000 0.493 77 c N 3.687 121.995 118.600 -0.488 0.000 2.411 77 c HA -0.052 4.518 4.570 0.000 0.000 0.279 77 c C 2.104 175.746 174.090 -0.747 0.000 1.288 77 c CA 0.526 56.410 56.329 -0.742 0.000 1.764 77 c CB -1.323 40.488 42.510 -1.165 0.000 1.974 77 c HN 0.862 nan 8.230 nan 0.000 0.498 78 D N 0.740 120.848 120.400 -0.486 0.000 2.263 78 D HA -0.093 4.547 4.640 0.000 0.000 0.208 78 D C 2.061 178.243 176.300 -0.197 0.000 0.971 78 D CA 0.853 54.716 54.000 -0.229 0.000 0.867 78 D CB -0.394 40.332 40.800 -0.122 0.000 0.929 78 D HN 0.448 nan 8.370 nan 0.000 0.492 79 K N -0.068 120.112 120.400 -0.368 0.000 2.515 79 K HA -0.029 4.291 4.320 0.000 0.000 0.196 79 K C 1.008 177.495 176.600 -0.189 0.000 1.038 79 K CA 0.240 56.335 56.287 -0.320 0.000 0.967 79 K CB -0.181 32.064 32.500 -0.426 0.000 0.780 79 K HN 0.351 nan 8.250 nan 0.000 0.483 80 F N -0.216 119.736 119.950 0.003 0.000 2.660 80 F HA 0.148 4.675 4.527 0.000 0.000 0.302 80 F C 1.454 177.329 175.800 0.125 0.000 1.103 80 F CA -0.228 57.819 58.000 0.079 0.000 1.340 80 F CB 0.268 39.342 39.000 0.124 0.000 1.048 80 F HN -0.151 nan 8.300 nan 0.000 0.551 81 L N -0.427 120.937 121.223 0.236 0.000 2.731 81 L HA 0.122 4.462 4.340 0.000 0.000 0.240 81 L C 0.660 177.605 176.870 0.126 0.000 1.120 81 L CA -0.253 54.707 54.840 0.199 0.000 0.913 81 L CB -0.131 42.044 42.059 0.192 0.000 1.213 81 L HN 0.092 nan 8.230 nan 0.000 0.515 82 D N -1.622 118.839 120.400 0.102 0.000 2.507 82 D HA 0.031 4.671 4.640 0.000 0.000 0.280 82 D C 0.272 176.618 176.300 0.075 0.000 1.219 82 D CA -0.268 53.775 54.000 0.071 0.000 1.085 82 D CB 0.569 41.394 40.800 0.043 0.000 1.134 82 D HN -0.231 nan 8.370 nan 0.000 0.583 83 D N -1.634 118.797 120.400 0.052 0.000 2.379 83 D HA 0.058 4.698 4.640 0.000 0.000 0.208 83 D C -0.520 175.802 176.300 0.036 0.000 1.065 83 D CA 0.128 54.152 54.000 0.040 0.000 0.848 83 D CB 0.039 40.855 40.800 0.027 0.000 0.949 83 D HN 0.323 nan 8.370 nan 0.000 0.509 84 D N 0.786 121.212 120.400 0.042 0.000 2.380 84 D HA 0.130 4.770 4.640 0.000 0.000 0.230 84 D C 0.954 177.291 176.300 0.062 0.000 1.154 84 D CA -0.226 53.796 54.000 0.036 0.000 0.859 84 D CB 0.866 41.681 40.800 0.025 0.000 1.045 84 D HN 0.003 nan 8.370 nan 0.000 0.495 85 L N 2.850 124.104 121.223 0.052 0.000 2.591 85 L HA 0.011 4.351 4.340 0.000 0.000 0.228 85 L C 2.033 178.934 176.870 0.053 0.000 1.133 85 L CA 0.050 54.939 54.840 0.080 0.000 0.880 85 L CB -0.164 41.931 42.059 0.059 0.000 1.033 85 L HN 0.341 nan 8.230 nan 0.000 0.450 86 T N 0.572 115.142 114.554 0.027 0.000 2.580 86 T HA -0.225 4.125 4.350 0.000 0.000 0.265 86 T C 1.501 176.206 174.700 0.008 0.000 1.063 86 T CA 2.176 64.275 62.100 -0.002 0.000 1.170 86 T CB -0.283 68.582 68.868 -0.006 0.000 0.863 86 T HN 0.582 nan 8.240 nan 0.000 0.418 87 D N 1.540 121.973 120.400 0.056 0.000 2.178 87 D HA -0.098 4.542 4.640 0.000 0.000 0.202 87 D C 1.431 177.859 176.300 0.214 0.000 0.974 87 D CA 1.102 55.164 54.000 0.103 0.000 0.841 87 D CB -0.833 40.014 40.800 0.079 0.000 0.953 87 D HN 0.321 nan 8.370 nan 0.000 0.478 88 D N 0.442 120.988 120.400 0.243 0.000 2.133 88 D HA -0.140 4.500 4.640 0.000 0.000 0.195 88 D C 2.062 178.207 176.300 -0.258 0.000 0.997 88 D CA 1.021 55.064 54.000 0.071 0.000 0.840 88 D CB -0.277 40.654 40.800 0.219 0.000 0.947 88 D HN 0.309 nan 8.370 nan 0.000 0.452 89 I N -0.110 120.331 120.570 -0.215 0.000 2.286 89 I HA -0.190 3.980 4.170 0.000 0.000 0.245 89 I C 2.341 178.233 176.117 -0.375 0.000 1.104 89 I CA 0.720 61.783 61.300 -0.394 0.000 1.397 89 I CB -0.093 37.741 38.000 -0.276 0.000 1.072 89 I HN 0.014 nan 8.210 nan 0.000 0.417 90 M N -0.648 118.821 119.600 -0.218 0.000 2.080 90 M HA -0.320 4.160 4.480 0.000 0.000 0.260 90 M C 2.707 178.899 176.300 -0.180 0.000 1.068 90 M CA 1.784 56.979 55.300 -0.176 0.000 1.109 90 M CB -0.772 31.783 32.600 -0.075 0.000 1.342 90 M HN 0.478 nan 8.290 nan 0.000 0.405 91 c N 0.230 118.747 118.600 -0.139 0.000 2.413 91 c HA -0.119 4.451 4.570 0.000 0.000 0.276 91 c C 2.757 176.627 174.090 -0.367 0.000 1.248 91 c CA 0.950 57.181 56.329 -0.164 0.000 1.742 91 c CB -0.802 41.655 42.510 -0.088 0.000 2.017 91 c HN 0.397 nan 8.230 nan 0.000 0.481 92 V N 1.042 120.641 119.914 -0.524 0.000 2.332 92 V HA -0.257 3.863 4.120 0.000 0.000 0.248 92 V C 2.573 178.456 176.094 -0.352 0.000 1.055 92 V CA 2.326 64.299 62.300 -0.546 0.000 1.038 92 V CB -0.669 30.529 31.823 -1.041 0.000 0.651 92 V HN 0.585 nan 8.190 nan 0.000 0.450 93 K N -0.178 119.969 120.400 -0.421 0.000 2.026 93 K HA -0.220 4.100 4.320 0.000 0.000 0.208 93 K C 2.289 178.812 176.600 -0.129 0.000 1.048 93 K CA 1.641 57.672 56.287 -0.428 0.000 0.929 93 K CB -0.261 31.814 32.500 -0.709 0.000 0.713 93 K HN 0.389 nan 8.250 nan 0.000 0.439 94 K N 0.814 121.140 120.400 -0.124 0.000 2.032 94 K HA -0.140 4.180 4.320 0.000 0.000 0.209 94 K C 2.108 178.671 176.600 -0.062 0.000 1.048 94 K CA 1.450 57.732 56.287 -0.007 0.000 0.927 94 K CB -0.195 32.342 32.500 0.061 0.000 0.712 94 K HN 0.104 nan 8.250 nan 0.000 0.441 95 I N 1.045 121.392 120.570 -0.371 0.000 2.208 95 I HA -0.319 3.851 4.170 0.000 0.000 0.245 95 I C 2.174 178.198 176.117 -0.156 0.000 1.097 95 I CA 1.239 62.123 61.300 -0.695 0.000 1.363 95 I CB -0.220 37.078 38.000 -1.171 0.000 1.051 95 I HN 0.172 nan 8.210 nan 0.000 0.413 96 L N 0.185 121.430 121.223 0.036 0.000 2.083 96 L HA -0.239 4.101 4.340 0.000 0.000 0.209 96 L C 2.080 179.051 176.870 0.168 0.000 1.083 96 L CA 1.261 56.212 54.840 0.185 0.000 0.752 96 L CB -0.691 41.544 42.059 0.293 0.000 0.899 96 L HN 0.310 nan 8.230 nan 0.000 0.433 97 D N -0.162 120.341 120.400 0.172 0.000 2.178 97 D HA -0.142 4.498 4.640 0.000 0.000 0.202 97 D C 2.115 178.494 176.300 0.132 0.000 0.974 97 D CA 1.155 55.246 54.000 0.152 0.000 0.841 97 D CB 0.131 41.024 40.800 0.155 0.000 0.953 97 D HN 0.328 nan 8.370 nan 0.000 0.478 98 K N -0.134 120.363 120.400 0.162 0.000 2.190 98 K HA 0.037 4.357 4.320 0.000 0.000 0.202 98 K C 1.883 178.592 176.600 0.182 0.000 1.045 98 K CA 0.594 56.998 56.287 0.194 0.000 0.976 98 K CB 0.838 33.529 32.500 0.317 0.000 0.849 98 K HN 0.087 nan 8.250 nan 0.000 0.468 99 V N -3.348 116.686 119.914 0.199 0.000 3.548 99 V HA 0.413 4.533 4.120 0.000 0.000 0.279 99 V C 0.507 176.685 176.094 0.140 0.000 1.446 99 V CA 0.303 62.711 62.300 0.179 0.000 1.023 99 V CB 0.166 32.146 31.823 0.263 0.000 0.820 99 V HN 0.388 nan 8.190 nan 0.000 0.438 100 G N 0.890 109.772 108.800 0.136 0.000 2.728 100 G HA2 -0.197 3.763 3.960 0.000 0.000 0.294 100 G HA3 -0.197 3.763 3.960 0.000 0.000 0.294 100 G C 0.053 175.078 174.900 0.209 0.000 1.342 100 G CA 0.040 45.224 45.100 0.139 0.000 0.866 100 G HN 0.778 nan 8.290 nan 0.000 0.534 101 I N 0.691 121.351 120.570 0.150 0.000 2.567 101 I HA -0.048 4.122 4.170 0.000 0.000 0.257 101 I C 2.057 178.331 176.117 0.263 0.000 1.184 101 I CA 1.886 63.283 61.300 0.162 0.000 1.451 101 I CB -0.232 37.578 38.000 -0.317 0.000 1.089 101 I HN 0.480 nan 8.210 nan 0.000 0.441 102 N N -0.519 118.273 118.700 0.154 0.000 2.571 102 N HA -0.190 4.550 4.740 0.000 0.000 0.189 102 N C 1.531 177.076 175.510 0.058 0.000 1.154 102 N CA 0.491 53.613 53.050 0.120 0.000 0.907 102 N CB -0.469 38.064 38.487 0.077 0.000 0.977 102 N HN 0.528 nan 8.380 nan 0.000 0.449 103 Y N 0.636 120.895 120.300 -0.069 0.000 2.151 103 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 103 Y C 0.444 176.078 175.900 -0.443 0.000 1.166 103 Y CA 1.282 59.157 58.100 -0.374 0.000 1.163 103 Y CB -0.015 37.927 38.460 -0.865 0.000 0.974 103 Y HN 0.049 nan 8.280 nan 0.000 0.511 104 W N 1.680 123.011 121.300 0.052 0.000 2.360 104 W HA 0.161 4.821 4.660 0.000 0.000 0.344 104 W C 0.133 176.645 176.519 -0.012 0.000 1.025 104 W CA -0.786 56.571 57.345 0.019 0.000 1.480 104 W CB 0.716 30.257 29.460 0.136 0.000 1.350 104 W HN 0.122 nan 8.180 nan 0.000 0.382 105 L N 3.423 124.675 121.223 0.048 0.000 2.265 105 L HA -0.174 4.166 4.340 0.000 0.000 0.215 105 L C 2.495 179.399 176.870 0.057 0.000 1.117 105 L CA 1.477 56.336 54.840 0.031 0.000 0.782 105 L CB -1.549 40.489 42.059 -0.036 0.000 0.914 105 L HN 0.468 nan 8.230 nan 0.000 0.441 106 A N -1.574 121.302 122.820 0.094 0.000 1.972 106 A HA -0.257 4.063 4.320 0.000 0.000 0.219 106 A C 2.317 179.917 177.584 0.028 0.000 1.169 106 A CA 1.444 53.505 52.037 0.040 0.000 0.635 106 A CB -0.813 18.244 19.000 0.095 0.000 0.810 106 A HN 0.545 nan 8.150 nan 0.000 0.446 107 H N 0.114 119.196 119.070 0.021 0.000 2.289 107 H HA -0.175 4.381 4.556 0.000 0.000 0.296 107 H C 2.156 177.455 175.328 -0.048 0.000 1.091 107 H CA 2.260 58.280 56.048 -0.047 0.000 1.274 107 H CB -0.079 29.644 29.762 -0.065 0.000 1.364 107 H HN 0.566 nan 8.280 nan 0.000 0.490 108 K N 0.106 120.517 120.400 0.018 0.000 2.025 108 K HA -0.059 4.261 4.320 0.000 0.000 0.207 108 K C 2.324 178.874 176.600 -0.083 0.000 1.049 108 K CA 1.043 57.316 56.287 -0.023 0.000 0.933 108 K CB -0.110 32.417 32.500 0.045 0.000 0.714 108 K HN 0.254 nan 8.250 nan 0.000 0.438 109 A N 0.493 123.271 122.820 -0.070 0.000 1.929 109 A HA -0.030 4.290 4.320 0.000 0.000 0.216 109 A C 1.676 179.192 177.584 -0.113 0.000 1.176 109 A CA 0.961 52.950 52.037 -0.080 0.000 0.628 109 A CB 0.009 18.964 19.000 -0.075 0.000 0.816 109 A HN 0.298 nan 8.150 nan 0.000 0.444 110 L N -2.409 118.718 121.223 -0.160 0.000 2.781 110 L HA 0.223 4.563 4.340 0.000 0.000 0.245 110 L C 0.435 177.246 176.870 -0.097 0.000 1.118 110 L CA 0.714 55.445 54.840 -0.182 0.000 0.918 110 L CB 0.155 41.943 42.059 -0.451 0.000 1.246 110 L HN 0.434 nan 8.230 nan 0.000 0.526 111 c N -1.593 116.889 118.600 -0.198 0.000 3.245 111 c HA 0.364 4.934 4.570 0.000 0.000 0.254 111 c C 1.476 175.346 174.090 -0.366 0.000 1.931 111 c CA -0.253 55.927 56.329 -0.248 0.000 1.726 111 c CB -0.342 41.975 42.510 -0.321 0.000 3.348 111 c HN 0.271 nan 8.230 nan 0.000 0.458 112 S N 1.379 116.927 115.700 -0.253 0.000 2.819 112 S HA 0.128 4.598 4.470 0.000 0.000 0.249 112 S C -0.063 174.497 174.600 -0.067 0.000 1.030 112 S CA -0.161 57.923 58.200 -0.194 0.000 1.052 112 S CB 0.042 63.116 63.200 -0.210 0.000 1.017 112 S HN 0.847 nan 8.310 nan 0.000 0.576 113 E N 1.585 121.765 120.200 -0.035 0.000 2.307 113 E HA 0.448 4.798 4.350 0.000 0.000 0.280 113 E C -1.239 175.388 176.600 0.045 0.000 0.900 113 E CA -1.264 55.140 56.400 0.006 0.000 0.790 113 E CB 1.055 30.758 29.700 0.005 0.000 1.261 113 E HN 0.130 nan 8.360 nan 0.000 0.405 114 K N 1.172 121.604 120.400 0.054 0.000 6.729 114 K HA -0.207 4.113 4.320 0.000 0.000 0.698 114 K C -0.974 175.712 176.600 0.145 0.000 2.405 114 K CA 0.480 56.813 56.287 0.076 0.000 1.737 114 K CB -0.499 32.033 32.500 0.053 0.000 1.870 114 K HN 0.547 nan 8.250 nan 0.000 0.294 115 L N 2.225 123.537 121.223 0.148 0.000 3.386 115 L HA 0.147 4.487 4.340 0.000 0.000 0.307 115 L C 0.713 177.687 176.870 0.173 0.000 1.235 115 L CA 0.743 55.750 54.840 0.278 0.000 1.056 115 L CB 0.557 42.760 42.059 0.240 0.000 1.453 115 L HN 0.930 nan 8.230 nan 0.000 0.615 116 D N -0.671 119.750 120.400 0.036 0.000 2.371 116 D HA -0.204 4.436 4.640 0.000 0.000 0.221 116 D C 1.445 177.643 176.300 -0.169 0.000 0.986 116 D CA 0.502 54.478 54.000 -0.040 0.000 0.899 116 D CB -0.016 40.761 40.800 -0.038 0.000 0.902 116 D HN 0.508 nan 8.370 nan 0.000 0.530 117 Q N -0.289 119.297 119.800 -0.358 0.000 2.425 117 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 117 Q C 0.341 175.830 176.000 -0.852 0.000 0.933 117 Q CA 0.173 55.563 55.803 -0.688 0.000 0.939 117 Q CB -0.615 27.552 28.738 -0.952 0.000 1.044 117 Q HN 0.479 nan 8.270 nan 0.000 0.513 118 W N 1.628 122.920 121.300 -0.013 0.000 2.862 118 W HA 0.451 5.111 4.660 0.000 0.000 0.426 118 W C -0.411 176.122 176.519 0.024 0.000 0.950 118 W CA -0.660 56.694 57.345 0.015 0.000 2.150 118 W CB 0.482 29.982 29.460 0.066 0.000 1.161 118 W HN -0.149 nan 8.180 nan 0.000 0.696 119 L N 0.691 121.932 121.223 0.030 0.000 2.307 119 L HA 0.327 4.667 4.340 0.000 0.000 0.282 119 L C 0.269 176.993 176.870 -0.243 0.000 1.051 119 L CA -0.516 54.291 54.840 -0.054 0.000 0.804 119 L CB 1.246 43.274 42.059 -0.052 0.000 1.197 119 L HN -0.060 nan 8.230 nan 0.000 0.431 120 c N 1.965 120.228 118.600 -0.562 0.000 2.429 120 c HA 0.233 4.803 4.570 0.000 0.000 0.310 120 c C 1.364 175.142 174.090 -0.520 0.000 1.446 120 c CA -0.038 55.854 56.329 -0.728 0.000 1.747 120 c CB -1.140 40.534 42.510 -1.393 0.000 2.865 120 c HN 1.037 nan 8.230 nan 0.000 0.554 121 E N 0.040 120.070 120.200 -0.284 0.000 2.209 121 E HA -0.094 4.256 4.350 0.000 0.000 0.223 121 E C 0.715 177.242 176.600 -0.122 0.000 1.431 121 E CA 2.463 58.769 56.400 -0.157 0.000 0.708 121 E CB -2.282 27.339 29.700 -0.131 0.000 1.133 121 E HN 1.633 nan 8.360 nan 0.000 0.358 122 K N 0.000 120.325 120.400 -0.125 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 122 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543