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 2xtg_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 2.087 122.587 120.500 -0.001 0.000 2.246 3 R HA 0.720 5.060 4.340 -0.000 0.000 0.332 3 R C -0.218 176.081 176.300 -0.002 0.000 0.974 3 R CA -0.300 55.800 56.100 -0.001 0.000 0.837 3 R CB 0.974 31.273 30.300 -0.001 0.000 1.145 3 R HN 0.476 nan 8.270 nan 0.000 0.467 4 A N 6.465 129.284 122.820 -0.002 0.000 3.004 4 A HA 0.133 4.453 4.320 -0.000 0.000 0.286 4 A C 0.149 177.731 177.584 -0.003 0.000 1.632 4 A CA -0.583 51.453 52.037 -0.003 0.000 1.339 4 A CB -0.410 18.588 19.000 -0.004 0.000 1.136 4 A HN 0.878 nan 8.150 nan 0.000 0.577 5 K N 0.413 120.812 120.400 -0.003 0.000 2.402 5 K HA 0.079 4.399 4.320 -0.000 0.000 0.265 5 K C 0.722 177.319 176.600 -0.004 0.000 0.978 5 K CA 0.543 56.829 56.287 -0.002 0.000 0.913 5 K CB 0.100 32.599 32.500 -0.001 0.000 0.954 5 K HN 0.179 nan 8.250 nan 0.000 0.511 6 T N 1.206 115.758 114.554 -0.004 0.000 2.665 6 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 6 T C 1.242 175.938 174.700 -0.007 0.000 1.035 6 T CA 1.892 63.988 62.100 -0.007 0.000 1.151 6 T CB -0.933 67.931 68.868 -0.006 0.000 0.862 6 T HN 0.969 nan 8.240 nan 0.000 0.438 7 G N -0.039 108.759 108.800 -0.004 0.000 2.596 7 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.304 7 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.304 7 G C 1.062 175.960 174.900 -0.003 0.000 1.189 7 G CA 0.551 45.649 45.100 -0.003 0.000 0.986 7 G HN 0.760 nan 8.290 nan 0.000 0.548 8 V N 0.740 120.651 119.914 -0.005 0.000 3.565 8 V HA 0.202 4.322 4.120 -0.000 0.000 0.260 8 V C 2.820 178.908 176.094 -0.010 0.000 1.231 8 V CA 1.861 64.159 62.300 -0.004 0.000 1.100 8 V CB 0.245 32.066 31.823 -0.003 0.000 0.807 8 V HN 0.962 nan 8.190 nan 0.000 0.454 9 V N 1.054 120.959 119.914 -0.015 0.000 2.277 9 V HA -0.399 3.721 4.120 -0.000 0.000 0.255 9 V C 2.569 178.641 176.094 -0.037 0.000 1.074 9 V CA 3.109 65.395 62.300 -0.023 0.000 1.058 9 V CB -1.002 30.806 31.823 -0.024 0.000 0.656 9 V HN 0.619 nan 8.190 nan 0.000 0.449 10 R N -0.268 120.207 120.500 -0.041 0.000 2.055 10 R HA -0.080 4.259 4.340 -0.000 0.000 0.226 10 R C 2.596 178.864 176.300 -0.054 0.000 1.135 10 R CA 1.323 57.379 56.100 -0.074 0.000 0.959 10 R CB -0.318 29.942 30.300 -0.065 0.000 0.854 10 R HN 0.407 nan 8.270 nan 0.000 0.431 11 R N 0.524 121.025 120.500 0.003 0.000 2.261 11 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 11 R C 1.834 178.156 176.300 0.038 0.000 1.141 11 R CA 1.389 57.515 56.100 0.044 0.000 1.001 11 R CB 0.025 30.347 30.300 0.036 0.000 0.866 11 R HN 0.259 nan 8.270 nan 0.000 0.468 12 R N 0.158 120.662 120.500 0.007 0.000 2.046 12 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 12 R C 2.159 178.463 176.300 0.006 0.000 1.179 12 R CA 0.975 57.079 56.100 0.006 0.000 0.952 12 R CB -0.323 29.973 30.300 -0.007 0.000 0.843 12 R HN 0.091 nan 8.270 nan 0.000 0.439 13 K N 0.615 120.998 120.400 -0.028 0.000 2.148 13 K HA -0.283 4.037 4.320 -0.000 0.000 0.213 13 K C 1.975 178.580 176.600 0.009 0.000 1.050 13 K CA 1.943 58.203 56.287 -0.045 0.000 0.932 13 K CB -0.633 31.798 32.500 -0.114 0.000 0.717 13 K HN 0.533 nan 8.250 nan 0.000 0.462 14 H N 0.729 119.789 119.070 -0.016 0.000 2.363 14 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 14 H C 2.272 177.589 175.328 -0.020 0.000 1.074 14 H CA 1.385 57.422 56.048 -0.017 0.000 1.354 14 H CB 0.181 29.937 29.762 -0.010 0.000 1.397 14 H HN 0.307 nan 8.280 nan 0.000 0.516 15 K N 1.056 121.523 120.400 0.113 0.000 2.365 15 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 15 K C 1.505 178.120 176.600 0.025 0.000 1.045 15 K CA 1.044 57.358 56.287 0.045 0.000 0.962 15 K CB 0.086 32.602 32.500 0.027 0.000 0.759 15 K HN 0.165 nan 8.250 nan 0.000 0.469 16 K N 0.765 121.184 120.400 0.030 0.000 2.288 16 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 16 K C 1.773 178.373 176.600 0.001 0.000 1.048 16 K CA 0.895 57.186 56.287 0.007 0.000 0.956 16 K CB -0.049 32.450 32.500 -0.001 0.000 0.746 16 K HN 0.235 nan 8.250 nan 0.000 0.461 17 I N 0.358 120.941 120.570 0.021 0.000 2.385 17 I HA -0.174 3.996 4.170 -0.000 0.000 0.244 17 I C 1.869 177.982 176.117 -0.007 0.000 1.089 17 I CA 0.625 61.927 61.300 0.003 0.000 1.410 17 I CB -0.243 37.774 38.000 0.029 0.000 1.117 17 I HN -0.006 nan 8.210 nan 0.000 0.429 18 L N 1.191 122.412 121.223 -0.002 0.000 2.270 18 L HA -0.265 4.075 4.340 -0.000 0.000 0.217 18 L C 2.566 179.414 176.870 -0.037 0.000 1.107 18 L CA 1.290 56.119 54.840 -0.018 0.000 0.772 18 L CB -0.692 41.353 42.059 -0.024 0.000 0.902 18 L HN 0.281 nan 8.230 nan 0.000 0.439 19 K N 0.555 120.933 120.400 -0.036 0.000 1.973 19 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 19 K C 1.898 178.444 176.600 -0.089 0.000 1.047 19 K CA 1.275 57.531 56.287 -0.053 0.000 0.937 19 K CB -0.068 32.409 32.500 -0.039 0.000 0.721 19 K HN 0.175 nan 8.250 nan 0.000 0.440 20 L N 0.788 121.965 121.223 -0.077 0.000 2.651 20 L HA -0.127 4.212 4.340 -0.000 0.000 0.236 20 L C 2.195 178.938 176.870 -0.213 0.000 1.173 20 L CA 1.318 56.093 54.840 -0.107 0.000 0.843 20 L CB -1.668 40.361 42.059 -0.049 0.000 0.964 20 L HN 0.286 nan 8.230 nan 0.000 0.454 21 A N -1.151 121.561 122.820 -0.181 0.000 2.030 21 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 21 A C 1.222 178.531 177.584 -0.457 0.000 1.164 21 A CA 0.013 51.898 52.037 -0.254 0.000 0.697 21 A CB -0.029 19.003 19.000 0.053 0.000 0.827 21 A HN 0.163 nan 8.150 nan 0.000 0.457 22 K N -0.120 120.113 120.400 -0.279 0.000 2.547 22 K HA 0.008 4.328 4.320 -0.000 0.000 0.275 22 K C 1.226 177.648 176.600 -0.296 0.000 1.001 22 K CA 1.216 57.372 56.287 -0.219 0.000 1.111 22 K CB -0.302 32.105 32.500 -0.155 0.000 0.832 22 K HN 0.933 nan 8.250 nan 0.000 0.485 23 G N 2.258 110.969 108.800 -0.149 0.000 2.268 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 23 G C -0.119 174.828 174.900 0.079 0.000 1.010 23 G CA -0.052 45.003 45.100 -0.076 0.000 0.618 23 G HN 0.464 nan 8.290 nan 0.000 0.516 24 Y N 0.067 120.395 120.300 0.047 0.000 2.357 24 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 24 Y C 0.988 176.967 175.900 0.131 0.000 1.260 24 Y CA -1.834 56.324 58.100 0.096 0.000 1.425 24 Y CB 0.218 38.721 38.460 0.073 0.000 1.326 24 Y HN 0.252 nan 8.280 nan 0.000 0.580 25 W N 2.183 123.588 121.300 0.175 0.000 2.251 25 W HA 0.421 5.081 4.660 -0.000 0.000 0.329 25 W C 0.559 177.116 176.519 0.062 0.000 1.234 25 W CA 0.399 57.795 57.345 0.085 0.000 1.228 25 W CB 0.755 30.245 29.460 0.051 0.000 1.135 25 W HN 0.813 nan 8.180 nan 0.000 0.576 26 G N 3.649 112.539 108.800 0.150 0.000 2.622 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.272 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.272 26 G C 0.689 175.680 174.900 0.151 0.000 1.308 26 G CA 0.332 45.580 45.100 0.248 0.000 0.919 26 G HN 0.737 nan 8.290 nan 0.000 0.565 27 L N 0.255 121.555 121.223 0.128 0.000 2.556 27 L HA -0.101 4.238 4.340 -0.000 0.000 0.230 27 L C 2.938 179.860 176.870 0.085 0.000 1.163 27 L CA 1.537 56.424 54.840 0.078 0.000 0.819 27 L CB -0.357 41.738 42.059 0.060 0.000 0.939 27 L HN 0.509 nan 8.230 nan 0.000 0.452 28 R N -0.751 119.828 120.500 0.132 0.000 2.285 28 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 28 R C 2.169 178.593 176.300 0.206 0.000 1.068 28 R CA 1.290 57.474 56.100 0.139 0.000 1.004 28 R CB -0.104 30.262 30.300 0.110 0.000 0.873 28 R HN 0.503 nan 8.270 nan 0.000 0.467 29 S N -0.786 115.003 115.700 0.149 0.000 2.613 29 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 29 S C 0.834 175.453 174.600 0.032 0.000 1.073 29 S CA -0.432 57.827 58.200 0.098 0.000 0.899 29 S CB 0.557 63.797 63.200 0.066 0.000 0.818 29 S HN -0.024 nan 8.310 nan 0.000 0.484 30 K N 1.871 122.284 120.400 0.023 0.000 2.832 30 K HA 0.480 4.799 4.320 -0.000 0.000 0.211 30 K C -0.599 175.990 176.600 -0.019 0.000 1.112 30 K CA 0.008 56.291 56.287 -0.007 0.000 1.108 30 K CB 0.538 33.030 32.500 -0.014 0.000 0.899 30 K HN 0.215 nan 8.250 nan 0.000 0.464 31 S N -0.246 115.441 115.700 -0.023 0.000 2.776 31 S HA 0.432 4.901 4.470 -0.000 0.000 0.284 31 S C 0.697 175.242 174.600 -0.092 0.000 1.160 31 S CA -0.626 57.545 58.200 -0.049 0.000 1.051 31 S CB -0.085 63.106 63.200 -0.016 0.000 1.037 31 S HN 0.322 nan 8.310 nan 0.000 0.485 32 F N 4.624 124.446 119.950 -0.212 0.000 2.481 32 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 32 F C 1.758 177.448 175.800 -0.183 0.000 1.095 32 F CA 1.813 59.576 58.000 -0.395 0.000 1.465 32 F CB -0.992 37.310 39.000 -1.163 0.000 1.098 32 F HN 0.845 nan 8.300 nan 0.000 0.585 33 R N -1.688 118.766 120.500 -0.077 0.000 2.302 33 R HA 0.162 4.502 4.340 -0.000 0.000 0.187 33 R C 1.710 178.022 176.300 0.020 0.000 0.904 33 R CA 0.077 56.186 56.100 0.015 0.000 1.105 33 R CB -0.552 29.777 30.300 0.048 0.000 1.239 33 R HN 0.167 nan 8.270 nan 0.000 0.620 34 K N 1.386 121.792 120.400 0.010 0.000 2.442 34 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 34 K C 1.725 178.339 176.600 0.023 0.000 1.044 34 K CA 1.293 57.593 56.287 0.022 0.000 0.941 34 K CB 0.079 32.594 32.500 0.024 0.000 0.759 34 K HN 0.357 nan 8.250 nan 0.000 0.472 35 A N 0.782 123.613 122.820 0.019 0.000 1.850 35 A HA -0.087 4.232 4.320 -0.000 0.000 0.212 35 A C 2.174 179.752 177.584 -0.009 0.000 1.208 35 A CA 0.944 53.004 52.037 0.038 0.000 0.609 35 A CB -0.461 18.561 19.000 0.036 0.000 0.860 35 A HN 0.243 nan 8.150 nan 0.000 0.448 36 R N 0.104 120.578 120.500 -0.044 0.000 2.153 36 R HA -0.245 4.095 4.340 -0.000 0.000 0.252 36 R C 1.960 178.131 176.300 -0.215 0.000 1.158 36 R CA 2.190 58.188 56.100 -0.169 0.000 0.975 36 R CB -0.301 29.954 30.300 -0.074 0.000 0.871 36 R HN 0.721 nan 8.270 nan 0.000 0.450 37 E N -0.901 119.317 120.200 0.031 0.000 2.006 37 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 37 E C 1.981 178.632 176.600 0.085 0.000 0.993 37 E CA 1.851 58.363 56.400 0.186 0.000 0.808 37 E CB -0.172 29.596 29.700 0.114 0.000 0.764 37 E HN 0.406 nan 8.360 nan 0.000 0.449 38 T N 2.357 116.894 114.554 -0.028 0.000 2.685 38 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 38 T C 2.023 176.634 174.700 -0.150 0.000 1.034 38 T CA 1.154 63.167 62.100 -0.145 0.000 1.149 38 T CB -0.357 68.349 68.868 -0.270 0.000 0.860 38 T HN 0.070 nan 8.240 nan 0.000 0.449 39 L N -0.583 120.591 121.223 -0.081 0.000 1.976 39 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 39 L C 2.370 179.216 176.870 -0.039 0.000 1.071 39 L CA 1.357 56.159 54.840 -0.063 0.000 0.746 39 L CB -0.762 41.222 42.059 -0.125 0.000 0.890 39 L HN 0.115 nan 8.230 nan 0.000 0.432 40 F N 0.619 120.536 119.950 -0.056 0.000 2.050 40 F HA -0.409 4.118 4.527 -0.000 0.000 0.294 40 F C 2.649 178.376 175.800 -0.121 0.000 1.113 40 F CA 1.654 59.617 58.000 -0.061 0.000 1.225 40 F CB -1.294 37.675 39.000 -0.051 0.000 0.953 40 F HN 0.101 nan 8.300 nan 0.000 0.501 41 A N -0.568 122.274 122.820 0.037 0.000 1.908 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 41 A C 2.425 179.692 177.584 -0.528 0.000 1.181 41 A CA 2.421 54.310 52.037 -0.248 0.000 0.627 41 A CB -1.423 17.398 19.000 -0.300 0.000 0.818 41 A HN 0.418 nan 8.150 nan 0.000 0.445 42 A N -0.529 122.054 122.820 -0.395 0.000 1.858 42 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 42 A C 2.488 180.000 177.584 -0.120 0.000 1.190 42 A CA 1.981 53.825 52.037 -0.321 0.000 0.617 42 A CB -1.578 17.345 19.000 -0.129 0.000 0.827 42 A HN 0.895 nan 8.150 nan 0.000 0.443 43 G N -0.534 108.247 108.800 -0.031 0.000 2.499 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 43 G C 1.424 176.366 174.900 0.069 0.000 1.109 43 G CA 1.087 46.208 45.100 0.034 0.000 0.749 43 G HN 0.586 nan 8.290 nan 0.000 0.568 44 N N -0.676 118.050 118.700 0.044 0.000 2.251 44 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 44 N C 1.813 177.439 175.510 0.194 0.000 1.019 44 N CA 0.532 53.660 53.050 0.130 0.000 0.862 44 N CB -0.124 38.431 38.487 0.114 0.000 0.992 44 N HN 0.222 nan 8.380 nan 0.000 0.429 45 Y N 2.147 122.371 120.300 -0.127 0.000 2.151 45 Y HA -0.145 4.404 4.550 -0.000 0.000 0.284 45 Y C 2.542 178.219 175.900 -0.371 0.000 1.166 45 Y CA 0.389 58.240 58.100 -0.415 0.000 1.163 45 Y CB -1.223 36.944 38.460 -0.489 0.000 0.974 45 Y HN 0.006 nan 8.280 nan 0.000 0.511 46 A N 0.334 123.196 122.820 0.069 0.000 1.859 46 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 46 A C 2.130 179.849 177.584 0.225 0.000 1.242 46 A CA 2.138 54.258 52.037 0.139 0.000 0.661 46 A CB -1.822 17.259 19.000 0.135 0.000 0.842 46 A HN 0.469 nan 8.150 nan 0.000 0.455 47 Y N 0.772 121.111 120.300 0.066 0.000 2.096 47 Y HA -0.310 4.239 4.550 -0.000 0.000 0.276 47 Y C 2.729 178.679 175.900 0.084 0.000 1.209 47 Y CA 1.691 59.832 58.100 0.068 0.000 1.137 47 Y CB -1.117 37.376 38.460 0.055 0.000 0.956 47 Y HN 0.352 nan 8.280 nan 0.000 0.506 48 A N -1.021 121.827 122.820 0.048 0.000 1.929 48 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 48 A C 1.907 179.594 177.584 0.171 0.000 1.176 48 A CA 1.591 53.608 52.037 -0.034 0.000 0.628 48 A CB -0.956 18.038 19.000 -0.009 0.000 0.816 48 A HN 0.616 nan 8.150 nan 0.000 0.444 49 H N -0.013 119.071 119.070 0.024 0.000 2.457 49 H HA 0.019 4.575 4.556 -0.000 0.000 0.294 49 H C 2.212 177.571 175.328 0.052 0.000 1.064 49 H CA 1.232 57.296 56.048 0.026 0.000 1.330 49 H CB -0.163 29.631 29.762 0.054 0.000 1.395 49 H HN 0.514 nan 8.280 nan 0.000 0.541 50 R N 0.758 121.385 120.500 0.212 0.000 2.078 50 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 50 R C 2.109 178.474 176.300 0.107 0.000 1.149 50 R CA 1.123 57.319 56.100 0.160 0.000 0.916 50 R CB -0.086 30.328 30.300 0.191 0.000 0.821 50 R HN 0.205 nan 8.270 nan 0.000 0.434 51 K N 0.991 121.446 120.400 0.092 0.000 2.293 51 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 51 K C 1.935 178.542 176.600 0.012 0.000 1.045 51 K CA 0.934 57.246 56.287 0.042 0.000 0.933 51 K CB -0.247 32.251 32.500 -0.004 0.000 0.736 51 K HN 0.176 nan 8.250 nan 0.000 0.463 52 R N 1.372 121.879 120.500 0.012 0.000 2.082 52 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 52 R C 2.389 178.678 176.300 -0.019 0.000 1.140 52 R CA 1.323 57.406 56.100 -0.029 0.000 0.920 52 R CB -0.648 29.614 30.300 -0.064 0.000 0.828 52 R HN 0.236 nan 8.270 nan 0.000 0.430 53 R N 1.077 121.593 120.500 0.026 0.000 2.196 53 R HA -0.266 4.074 4.340 -0.000 0.000 0.244 53 R C 2.241 178.602 176.300 0.102 0.000 1.121 53 R CA 2.692 58.857 56.100 0.108 0.000 0.930 53 R CB -0.254 30.138 30.300 0.153 0.000 0.890 53 R HN 0.143 nan 8.270 nan 0.000 0.435 54 K N -0.446 119.978 120.400 0.040 0.000 2.127 54 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 54 K C 1.966 178.538 176.600 -0.046 0.000 1.050 54 K CA 2.473 58.757 56.287 -0.004 0.000 0.929 54 K CB -0.177 32.331 32.500 0.013 0.000 0.715 54 K HN 0.454 nan 8.250 nan 0.000 0.457 55 R N -0.378 120.095 120.500 -0.044 0.000 2.334 55 R HA 0.085 4.424 4.340 -0.000 0.000 0.216 55 R C 0.531 176.752 176.300 -0.131 0.000 0.905 55 R CA 0.544 56.596 56.100 -0.080 0.000 1.064 55 R CB 0.274 30.538 30.300 -0.060 0.000 1.046 55 R HN 0.108 nan 8.270 nan 0.000 0.508 56 D N 1.074 121.394 120.400 -0.133 0.000 2.149 56 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 56 D C 1.453 177.519 176.300 -0.391 0.000 0.967 56 D CA 1.081 54.932 54.000 -0.247 0.000 0.848 56 D CB -0.140 40.493 40.800 -0.278 0.000 0.998 56 D HN 0.169 nan 8.370 nan 0.000 0.474 57 F N 1.567 121.220 119.950 -0.495 0.000 2.206 57 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 57 F C 2.486 177.683 175.800 -1.005 0.000 1.090 57 F CA 0.524 57.986 58.000 -0.896 0.000 1.323 57 F CB -0.365 37.884 39.000 -1.252 0.000 1.028 57 F HN -0.228 nan 8.300 nan 0.000 0.492 58 R N 0.030 120.220 120.500 -0.517 0.000 2.174 58 R HA -0.220 4.120 4.340 -0.000 0.000 0.253 58 R C 2.295 178.526 176.300 -0.115 0.000 1.165 58 R CA 1.521 57.480 56.100 -0.235 0.000 0.984 58 R CB -0.302 29.944 30.300 -0.091 0.000 0.873 58 R HN 0.322 nan 8.270 nan 0.000 0.456 59 R N 0.164 120.558 120.500 -0.176 0.000 2.052 59 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 59 R C 2.446 178.712 176.300 -0.056 0.000 1.145 59 R CA 0.828 56.861 56.100 -0.110 0.000 0.952 59 R CB -0.519 29.688 30.300 -0.156 0.000 0.847 59 R HN 0.190 nan 8.270 nan 0.000 0.431 60 L N 0.026 121.170 121.223 -0.131 0.000 1.997 60 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 60 L C 2.415 179.391 176.870 0.177 0.000 1.074 60 L CA 1.526 56.343 54.840 -0.038 0.000 0.763 60 L CB -0.491 41.489 42.059 -0.131 0.000 0.890 60 L HN 0.362 nan 8.230 nan 0.000 0.434 61 W N -0.118 121.233 121.300 0.086 0.000 2.313 61 W HA -0.248 4.412 4.660 -0.000 0.000 0.293 61 W C 2.373 178.969 176.519 0.129 0.000 1.216 61 W CA 0.955 58.367 57.345 0.112 0.000 1.223 61 W CB -0.975 28.561 29.460 0.127 0.000 1.138 61 W HN 0.229 nan 8.180 nan 0.000 0.535 62 I N -0.971 119.800 120.570 0.336 0.000 2.339 62 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 62 I C 2.187 178.458 176.117 0.258 0.000 1.096 62 I CA 0.757 62.255 61.300 0.330 0.000 1.408 62 I CB -0.781 37.336 38.000 0.196 0.000 1.092 62 I HN -0.325 nan 8.210 nan 0.000 0.423 63 V N 1.185 121.179 119.914 0.133 0.000 2.392 63 V HA -0.286 3.833 4.120 -0.000 0.000 0.249 63 V C 2.489 178.660 176.094 0.129 0.000 1.059 63 V CA 1.813 64.169 62.300 0.094 0.000 1.051 63 V CB -0.972 30.872 31.823 0.036 0.000 0.658 63 V HN 0.378 nan 8.190 nan 0.000 0.455 64 R N -0.040 120.542 120.500 0.137 0.000 2.070 64 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 64 R C 2.345 178.735 176.300 0.151 0.000 1.147 64 R CA 1.837 58.000 56.100 0.105 0.000 0.924 64 R CB -0.615 29.739 30.300 0.089 0.000 0.827 64 R HN 0.349 nan 8.270 nan 0.000 0.431 65 I N 1.460 122.174 120.570 0.240 0.000 2.141 65 I HA -0.461 3.709 4.170 -0.000 0.000 0.243 65 I C 2.426 178.818 176.117 0.459 0.000 1.035 65 I CA 1.910 63.453 61.300 0.404 0.000 1.302 65 I CB -0.732 37.456 38.000 0.313 0.000 1.006 65 I HN 0.431 nan 8.210 nan 0.000 0.413 66 N N 0.652 119.606 118.700 0.424 0.000 2.030 66 N HA -0.210 4.530 4.740 -0.000 0.000 0.194 66 N C 1.996 177.653 175.510 0.246 0.000 1.074 66 N CA 1.465 54.762 53.050 0.413 0.000 0.860 66 N CB -0.177 38.544 38.487 0.389 0.000 1.055 66 N HN 0.290 nan 8.380 nan 0.000 0.429 67 A N 0.343 123.257 122.820 0.156 0.000 2.082 67 A HA -0.274 4.046 4.320 -0.000 0.000 0.224 67 A C 2.155 179.766 177.584 0.044 0.000 1.179 67 A CA 2.472 54.558 52.037 0.081 0.000 0.670 67 A CB -1.137 17.891 19.000 0.047 0.000 0.817 67 A HN 0.642 nan 8.150 nan 0.000 0.475 68 A N -0.856 121.993 122.820 0.047 0.000 1.850 68 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 68 A C 2.438 180.013 177.584 -0.015 0.000 1.208 68 A CA 1.432 53.432 52.037 -0.062 0.000 0.609 68 A CB -1.455 17.398 19.000 -0.244 0.000 0.860 68 A HN 1.382 nan 8.150 nan 0.000 0.448 69 C N -0.216 119.209 119.300 0.208 0.000 2.409 69 C HA 0.046 4.506 4.460 -0.000 0.000 0.288 69 C C 2.513 177.532 174.990 0.049 0.000 1.395 69 C CA 1.213 60.296 59.018 0.107 0.000 1.792 69 C CB -1.606 26.116 27.740 -0.030 0.000 1.847 69 C HN 0.598 nan 8.230 nan 0.000 0.534 70 R N 0.478 121.028 120.500 0.084 0.000 2.236 70 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 70 R C 2.476 178.805 176.300 0.047 0.000 1.036 70 R CA 0.905 57.053 56.100 0.080 0.000 1.001 70 R CB -0.472 29.885 30.300 0.095 0.000 0.896 70 R HN 0.761 nan 8.270 nan 0.000 0.464 71 Q N -0.623 119.178 119.800 0.003 0.000 2.297 71 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 71 Q C 0.218 176.261 176.000 0.073 0.000 0.962 71 Q CA 1.099 56.895 55.803 -0.013 0.000 0.879 71 Q CB 0.247 28.925 28.738 -0.101 0.000 0.947 71 Q HN 0.605 nan 8.270 nan 0.000 0.462 72 H N -1.679 117.401 119.070 0.017 0.000 2.550 72 H HA 0.227 4.782 4.556 -0.000 0.000 0.304 72 H C 0.710 176.026 175.328 -0.019 0.000 1.086 72 H CA -0.190 55.855 56.048 -0.005 0.000 1.089 72 H CB 0.788 30.537 29.762 -0.022 0.000 1.528 72 H HN 0.492 nan 8.280 nan 0.000 0.539 73 G N 1.005 109.870 108.800 0.109 0.000 3.586 73 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.212 73 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.212 73 G C 0.217 175.145 174.900 0.047 0.000 1.411 73 G CA 0.125 45.261 45.100 0.060 0.000 0.898 73 G HN 0.228 nan 8.290 nan 0.000 0.575 74 L N 2.125 123.367 121.223 0.033 0.000 2.479 74 L HA 0.764 5.104 4.340 -0.000 0.000 0.249 74 L C 0.337 177.249 176.870 0.069 0.000 1.178 74 L CA -0.996 53.865 54.840 0.036 0.000 0.811 74 L CB -0.280 41.782 42.059 0.005 0.000 1.187 74 L HN 0.756 nan 8.230 nan 0.000 0.480 75 N N -1.306 117.459 118.700 0.108 0.000 2.483 75 N HA 0.100 4.840 4.740 -0.000 0.000 0.285 75 N C 0.717 176.399 175.510 0.285 0.000 1.210 75 N CA -0.585 52.575 53.050 0.183 0.000 0.931 75 N CB 0.672 39.255 38.487 0.159 0.000 1.220 75 N HN 0.753 nan 8.380 nan 0.000 0.542 76 Y N 1.663 122.092 120.300 0.214 0.000 2.040 76 Y HA -0.338 4.212 4.550 -0.000 0.000 0.275 76 Y C 2.749 178.769 175.900 0.200 0.000 1.171 76 Y CA 3.230 61.477 58.100 0.244 0.000 1.123 76 Y CB -0.790 37.762 38.460 0.153 0.000 0.963 76 Y HN 0.729 nan 8.280 nan 0.000 0.493 77 S N -1.202 114.801 115.700 0.506 0.000 2.353 77 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 77 S C 1.958 176.687 174.600 0.216 0.000 1.035 77 S CA 2.091 60.502 58.200 0.351 0.000 1.025 77 S CB -1.448 61.888 63.200 0.226 0.000 0.902 77 S HN 0.595 nan 8.310 nan 0.000 0.440 78 T N 2.593 117.265 114.554 0.196 0.000 2.622 78 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 78 T C 1.370 176.210 174.700 0.233 0.000 1.047 78 T CA 1.360 63.571 62.100 0.185 0.000 1.159 78 T CB -0.936 68.013 68.868 0.136 0.000 0.863 78 T HN 0.327 nan 8.240 nan 0.000 0.422 79 F N 2.329 122.279 119.950 0.001 0.000 2.060 79 F HA -0.244 4.283 4.527 -0.000 0.000 0.293 79 F C 2.023 177.759 175.800 -0.107 0.000 1.096 79 F CA 1.181 59.136 58.000 -0.076 0.000 1.241 79 F CB -0.916 38.000 39.000 -0.140 0.000 0.959 79 F HN 0.073 nan 8.300 nan 0.000 0.499 80 I N -0.406 120.164 120.570 -0.000 0.000 2.546 80 I HA -0.229 3.941 4.170 -0.000 0.000 0.255 80 I C 2.385 178.532 176.117 0.050 0.000 1.163 80 I CA 1.474 62.685 61.300 -0.147 0.000 1.457 80 I CB -1.809 36.066 38.000 -0.208 0.000 1.092 80 I HN 0.273 nan 8.210 nan 0.000 0.434 81 H N 1.236 120.317 119.070 0.019 0.000 2.421 81 H HA -0.067 4.488 4.556 -0.000 0.000 0.298 81 H C 2.108 177.453 175.328 0.027 0.000 1.087 81 H CA 1.470 57.533 56.048 0.027 0.000 1.330 81 H CB -0.302 29.485 29.762 0.042 0.000 1.388 81 H HN 0.253 nan 8.280 nan 0.000 0.526 82 G N 0.347 109.159 108.800 0.019 0.000 2.616 82 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 82 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 82 G C 1.342 176.205 174.900 -0.062 0.000 1.284 82 G CA 0.757 45.824 45.100 -0.055 0.000 0.823 82 G HN 0.350 nan 8.290 nan 0.000 0.569 83 L N 0.800 122.023 121.223 -0.001 0.000 2.369 83 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 83 L C 2.448 179.281 176.870 -0.062 0.000 1.119 83 L CA 1.569 56.386 54.840 -0.037 0.000 0.780 83 L CB -0.699 41.311 42.059 -0.081 0.000 0.906 83 L HN 0.183 nan 8.230 nan 0.000 0.442 84 K N 0.297 120.658 120.400 -0.065 0.000 2.063 84 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 84 K C 1.809 178.359 176.600 -0.084 0.000 1.039 84 K CA 1.099 57.356 56.287 -0.051 0.000 0.957 84 K CB -0.151 32.352 32.500 0.006 0.000 0.764 84 K HN 0.028 nan 8.250 nan 0.000 0.447 85 K N -0.063 120.228 120.400 -0.182 0.000 2.632 85 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 85 K C 0.716 177.237 176.600 -0.131 0.000 1.023 85 K CA 0.433 56.602 56.287 -0.197 0.000 1.098 85 K CB 0.031 32.288 32.500 -0.404 0.000 0.862 85 K HN 0.247 nan 8.250 nan 0.000 0.504 86 A N -0.664 122.099 122.820 -0.095 0.000 2.035 86 A HA 0.245 4.565 4.320 -0.000 0.000 0.208 86 A C 1.445 179.000 177.584 -0.048 0.000 1.206 86 A CA 0.741 52.739 52.037 -0.065 0.000 0.773 86 A CB 0.081 19.050 19.000 -0.052 0.000 0.878 86 A HN 0.405 nan 8.150 nan 0.000 0.469 87 G N 0.031 108.805 108.800 -0.044 0.000 2.176 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 87 G C 0.450 175.331 174.900 -0.030 0.000 0.979 87 G CA 0.256 45.337 45.100 -0.032 0.000 0.641 87 G HN 1.333 nan 8.290 nan 0.000 0.530 88 I N -1.534 119.015 120.570 -0.036 0.000 2.410 88 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 88 I C 0.395 176.487 176.117 -0.042 0.000 1.106 88 I CA -0.499 60.779 61.300 -0.036 0.000 1.389 88 I CB 0.448 38.426 38.000 -0.037 0.000 1.561 88 I HN 0.110 nan 8.210 nan 0.000 0.605 89 E N 2.646 122.825 120.200 -0.035 0.000 2.222 89 E HA 0.147 4.497 4.350 -0.000 0.000 0.312 89 E C 0.178 176.756 176.600 -0.037 0.000 1.263 89 E CA -0.238 56.140 56.400 -0.037 0.000 1.356 89 E CB 0.446 30.132 29.700 -0.024 0.000 1.180 89 E HN 0.699 nan 8.360 nan 0.000 0.494 90 V N 1.656 121.542 119.914 -0.046 0.000 3.793 90 V HA -0.110 4.010 4.120 -0.000 0.000 0.191 90 V C 1.724 177.783 176.094 -0.058 0.000 1.187 90 V CA 0.396 62.669 62.300 -0.045 0.000 1.444 90 V CB -0.512 31.286 31.823 -0.043 0.000 1.591 90 V HN 0.609 nan 8.190 nan 0.000 0.465 91 D N 0.558 120.917 120.400 -0.070 0.000 2.608 91 D HA -0.363 4.277 4.640 -0.000 0.000 0.573 91 D C 1.051 177.295 176.300 -0.094 0.000 0.844 91 D CA 2.774 56.723 54.000 -0.085 0.000 1.621 91 D CB -0.245 40.481 40.800 -0.122 0.000 0.264 91 D HN 0.557 nan 8.370 nan 0.000 0.455 92 R N 0.409 120.860 120.500 -0.083 0.000 2.080 92 R HA -0.220 4.120 4.340 -0.000 0.000 0.362 92 R C 0.806 177.040 176.300 -0.110 0.000 1.156 92 R CA 1.409 57.472 56.100 -0.062 0.000 0.964 92 R CB -0.946 29.320 30.300 -0.057 0.000 2.865 92 R HN 0.436 nan 8.270 nan 0.000 0.490 93 K N 2.468 122.865 120.400 -0.006 0.000 2.804 93 K HA -0.386 3.934 4.320 -0.000 0.000 0.201 93 K C 1.507 177.920 176.600 -0.311 0.000 0.908 93 K CA 2.829 59.160 56.287 0.074 0.000 0.855 93 K CB -0.617 32.163 32.500 0.466 0.000 1.395 93 K HN 0.752 nan 8.250 nan 0.000 0.537 94 N N 0.235 118.344 118.700 -0.985 0.000 2.011 94 N HA -0.149 4.591 4.740 -0.000 0.000 0.199 94 N C 1.100 176.127 175.510 -0.805 0.000 1.047 94 N CA 1.842 53.818 53.050 -1.789 0.000 0.863 94 N CB -0.167 37.424 38.487 -1.493 0.000 1.056 94 N HN 0.235 nan 8.380 nan 0.000 0.427 95 L N -0.121 120.836 121.223 -0.443 0.000 2.675 95 L HA 0.190 4.529 4.340 -0.000 0.000 0.239 95 L C 1.364 178.167 176.870 -0.112 0.000 1.151 95 L CA 0.069 54.772 54.840 -0.229 0.000 0.905 95 L CB -0.286 41.681 42.059 -0.153 0.000 1.057 95 L HN 0.254 nan 8.230 nan 0.000 0.435 96 A N -0.102 122.650 122.820 -0.113 0.000 2.278 96 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 96 A C 1.735 179.391 177.584 0.120 0.000 1.213 96 A CA 0.416 52.500 52.037 0.078 0.000 0.840 96 A CB -0.350 18.708 19.000 0.098 0.000 0.866 96 A HN 0.527 nan 8.150 nan 0.000 0.489 97 D N 0.425 120.813 120.400 -0.020 0.000 2.407 97 D HA -0.125 4.514 4.640 -0.000 0.000 0.234 97 D C 0.911 177.209 176.300 -0.003 0.000 1.029 97 D CA 0.346 54.330 54.000 -0.026 0.000 0.937 97 D CB -0.381 40.387 40.800 -0.053 0.000 0.882 97 D HN 0.522 nan 8.370 nan 0.000 0.531 98 L N -0.234 121.055 121.223 0.109 0.000 2.693 98 L HA 0.169 4.509 4.340 -0.000 0.000 0.242 98 L C 2.109 179.002 176.870 0.040 0.000 1.157 98 L CA 0.272 55.215 54.840 0.172 0.000 0.929 98 L CB -0.234 42.014 42.059 0.316 0.000 1.103 98 L HN 0.083 nan 8.230 nan 0.000 0.430 99 A N -0.727 121.859 122.820 -0.388 0.000 2.035 99 A HA 0.115 4.435 4.320 -0.000 0.000 0.208 99 A C 2.012 179.340 177.584 -0.428 0.000 1.206 99 A CA 0.322 51.755 52.037 -1.007 0.000 0.773 99 A CB 0.149 18.283 19.000 -1.443 0.000 0.878 99 A HN 0.156 nan 8.150 nan 0.000 0.469 100 V N -0.030 119.747 119.914 -0.229 0.000 2.575 100 V HA 0.139 4.259 4.120 -0.000 0.000 0.242 100 V C 0.955 177.002 176.094 -0.079 0.000 1.045 100 V CA 0.746 62.971 62.300 -0.125 0.000 1.065 100 V CB -0.402 31.381 31.823 -0.067 0.000 0.717 100 V HN 0.328 nan 8.190 nan 0.000 0.467 101 R N 0.873 121.339 120.500 -0.057 0.000 2.494 101 R HA 0.401 4.741 4.340 -0.000 0.000 0.305 101 R C -0.491 175.810 176.300 0.002 0.000 0.959 101 R CA -0.370 55.718 56.100 -0.021 0.000 0.864 101 R CB 1.524 31.820 30.300 -0.008 0.000 1.159 101 R HN 0.296 nan 8.270 nan 0.000 0.446 102 E N 0.895 121.104 120.200 0.015 0.000 2.442 102 E HA -0.130 4.219 4.350 -0.000 0.000 0.256 102 E C -1.798 174.846 176.600 0.074 0.000 1.095 102 E CA 0.298 56.723 56.400 0.042 0.000 0.747 102 E CB -1.381 28.349 29.700 0.051 0.000 1.310 102 E HN 0.565 nan 8.360 nan 0.000 0.396 103 P HA -0.274 nan 4.420 nan 0.000 0.217 103 P C 1.544 178.941 177.300 0.162 0.000 1.158 103 P CA 1.628 64.776 63.100 0.079 0.000 0.887 103 P CB 0.085 31.802 31.700 0.028 0.000 0.792 104 Q N -0.522 119.344 119.800 0.110 0.000 2.152 104 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 104 Q C 2.328 178.397 176.000 0.115 0.000 0.985 104 Q CA 1.625 57.491 55.803 0.104 0.000 0.863 104 Q CB -0.663 28.114 28.738 0.065 0.000 0.904 104 Q HN 0.171 nan 8.270 nan 0.000 0.422 105 V N 0.110 120.095 119.914 0.118 0.000 2.427 105 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 105 V C 1.807 177.990 176.094 0.149 0.000 1.051 105 V CA 1.451 63.817 62.300 0.110 0.000 1.048 105 V CB -0.604 31.280 31.823 0.102 0.000 0.666 105 V HN 0.267 nan 8.190 nan 0.000 0.456 106 F N 1.653 121.634 119.950 0.050 0.000 2.026 106 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 106 F C 2.413 178.261 175.800 0.080 0.000 1.133 106 F CA 1.784 59.827 58.000 0.072 0.000 1.188 106 F CB -0.743 38.291 39.000 0.057 0.000 0.968 106 F HN 0.082 nan 8.300 nan 0.000 0.476 107 A N -0.467 122.549 122.820 0.327 0.000 2.024 107 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 107 A C 2.182 179.798 177.584 0.053 0.000 1.164 107 A CA 1.665 53.856 52.037 0.257 0.000 0.643 107 A CB -0.819 18.405 19.000 0.374 0.000 0.806 107 A HN 0.456 nan 8.150 nan 0.000 0.451 108 E N 0.134 120.360 120.200 0.043 0.000 2.070 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 108 E C 1.910 178.486 176.600 -0.041 0.000 1.004 108 E CA 1.423 57.822 56.400 -0.001 0.000 0.805 108 E CB -0.314 29.393 29.700 0.013 0.000 0.744 108 E HN 0.664 nan 8.360 nan 0.000 0.451 109 L N -0.441 120.737 121.223 -0.076 0.000 2.044 109 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 109 L C 2.579 179.369 176.870 -0.134 0.000 1.075 109 L CA 0.577 55.357 54.840 -0.099 0.000 0.747 109 L CB -0.512 41.461 42.059 -0.144 0.000 0.903 109 L HN -0.044 nan 8.230 nan 0.000 0.435 110 V N 0.050 119.823 119.914 -0.236 0.000 2.220 110 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 110 V C 2.524 178.511 176.094 -0.178 0.000 1.053 110 V CA 2.201 64.314 62.300 -0.312 0.000 1.019 110 V CB -0.734 30.998 31.823 -0.151 0.000 0.646 110 V HN 0.500 nan 8.190 nan 0.000 0.455 111 E N -0.288 119.840 120.200 -0.120 0.000 2.219 111 E HA -0.232 4.117 4.350 -0.000 0.000 0.198 111 E C 2.274 178.831 176.600 -0.072 0.000 0.998 111 E CA 0.892 57.237 56.400 -0.091 0.000 0.818 111 E CB -0.454 29.198 29.700 -0.079 0.000 0.741 111 E HN 0.426 nan 8.360 nan 0.000 0.477 112 R N 0.347 120.805 120.500 -0.068 0.000 2.092 112 R HA 0.033 4.372 4.340 -0.000 0.000 0.231 112 R C 2.078 178.352 176.300 -0.045 0.000 1.119 112 R CA 1.216 57.286 56.100 -0.049 0.000 0.970 112 R CB -0.666 29.609 30.300 -0.042 0.000 0.864 112 R HN 0.231 nan 8.270 nan 0.000 0.440 113 A N 1.862 124.654 122.820 -0.048 0.000 1.850 113 A HA -0.097 4.223 4.320 -0.000 0.000 0.212 113 A C 1.677 179.238 177.584 -0.038 0.000 1.208 113 A CA 1.107 53.129 52.037 -0.025 0.000 0.609 113 A CB -0.343 18.680 19.000 0.039 0.000 0.860 113 A HN 0.336 nan 8.150 nan 0.000 0.448 114 K N 0.224 120.587 120.400 -0.062 0.000 2.640 114 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 114 K C 1.262 177.840 176.600 -0.037 0.000 1.036 114 K CA 0.959 57.218 56.287 -0.047 0.000 0.962 114 K CB -0.267 32.193 32.500 -0.067 0.000 0.791 114 K HN 0.324 nan 8.250 nan 0.000 0.491 115 A N 1.437 124.233 122.820 -0.040 0.000 1.938 115 A HA 0.329 4.649 4.320 -0.000 0.000 0.207 115 A C 2.285 179.851 177.584 -0.030 0.000 1.292 115 A CA 0.477 52.493 52.037 -0.035 0.000 0.700 115 A CB -0.379 18.598 19.000 -0.038 0.000 0.947 115 A HN 0.347 nan 8.150 nan 0.000 0.476 116 A N -1.241 121.557 122.820 -0.038 0.000 2.225 116 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 116 A C 1.249 178.808 177.584 -0.042 0.000 1.164 116 A CA 1.249 53.259 52.037 -0.046 0.000 0.710 116 A CB -0.117 18.841 19.000 -0.069 0.000 0.780 116 A HN 0.358 nan 8.150 nan 0.000 0.473 117 Q N -0.759 119.028 119.800 -0.021 0.000 2.088 117 Q HA 0.220 4.560 4.340 -0.000 0.000 0.270 117 Q C 0.440 176.445 176.000 0.007 0.000 0.854 117 Q CA 0.375 56.183 55.803 0.008 0.000 1.104 117 Q CB 0.283 29.042 28.738 0.035 0.000 1.251 117 Q HN 0.457 nan 8.270 nan 0.000 0.436 118 G N 0.000 108.797 108.800 -0.006 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925