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 3ohk_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 0.439 120.938 120.500 -0.002 0.000 2.514 3 R HA 0.853 5.193 4.340 -0.000 0.000 0.301 3 R C -1.148 175.150 176.300 -0.003 0.000 0.962 3 R CA -0.530 55.568 56.100 -0.002 0.000 0.882 3 R CB 1.430 31.728 30.300 -0.003 0.000 1.143 3 R HN 0.597 nan 8.270 nan 0.000 0.452 4 A N 5.521 128.339 122.820 -0.003 0.000 2.842 4 A HA 0.251 4.571 4.320 -0.000 0.000 0.339 4 A C -0.667 176.914 177.584 -0.005 0.000 1.177 4 A CA -0.920 51.114 52.037 -0.004 0.000 0.797 4 A CB 0.123 19.121 19.000 -0.003 0.000 1.094 4 A HN 0.836 nan 8.150 nan 0.000 0.474 5 K N 0.799 121.195 120.400 -0.006 0.000 2.355 5 K HA 0.267 4.587 4.320 -0.000 0.000 0.270 5 K C 0.686 177.279 176.600 -0.012 0.000 1.003 5 K CA 0.181 56.463 56.287 -0.009 0.000 0.957 5 K CB 0.235 32.729 32.500 -0.009 0.000 0.939 5 K HN 0.234 nan 8.250 nan 0.000 0.482 6 T N 1.931 116.476 114.554 -0.015 0.000 2.624 6 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 6 T C 1.416 176.102 174.700 -0.025 0.000 1.050 6 T CA 1.912 63.999 62.100 -0.021 0.000 1.163 6 T CB -1.007 67.843 68.868 -0.030 0.000 0.861 6 T HN 1.005 nan 8.240 nan 0.000 0.443 7 G N 0.551 109.336 108.800 -0.025 0.000 2.672 7 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.324 7 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.324 7 G C 1.119 175.999 174.900 -0.032 0.000 1.286 7 G CA 0.583 45.668 45.100 -0.025 0.000 1.004 7 G HN 0.507 nan 8.290 nan 0.000 0.548 8 V N 0.572 120.470 119.914 -0.026 0.000 2.515 8 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 8 V C 3.112 179.184 176.094 -0.036 0.000 1.058 8 V CA 2.274 64.557 62.300 -0.029 0.000 1.064 8 V CB -0.175 31.636 31.823 -0.019 0.000 0.675 8 V HN 0.603 nan 8.190 nan 0.000 0.461 9 V N 0.034 119.929 119.914 -0.032 0.000 2.282 9 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 9 V C 2.549 178.615 176.094 -0.047 0.000 1.057 9 V CA 2.778 65.061 62.300 -0.028 0.000 1.032 9 V CB -0.751 31.060 31.823 -0.019 0.000 0.645 9 V HN 0.531 nan 8.190 nan 0.000 0.447 10 R N -0.216 120.231 120.500 -0.089 0.000 2.062 10 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 10 R C 2.570 178.703 176.300 -0.277 0.000 1.125 10 R CA 1.469 57.467 56.100 -0.171 0.000 0.966 10 R CB -0.297 29.874 30.300 -0.216 0.000 0.861 10 R HN 0.482 nan 8.270 nan 0.000 0.433 11 R N 0.763 121.129 120.500 -0.223 0.000 2.112 11 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 11 R C 2.216 178.479 176.300 -0.062 0.000 1.137 11 R CA 2.122 58.121 56.100 -0.167 0.000 0.944 11 R CB -0.285 29.963 30.300 -0.088 0.000 0.857 11 R HN 0.225 nan 8.270 nan 0.000 0.435 12 R N 0.471 120.948 120.500 -0.037 0.000 2.094 12 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 12 R C 2.466 178.789 176.300 0.039 0.000 1.137 12 R CA 2.192 58.294 56.100 0.002 0.000 0.943 12 R CB -0.358 29.941 30.300 -0.002 0.000 0.850 12 R HN 0.346 nan 8.270 nan 0.000 0.433 13 K N -0.443 119.989 120.400 0.052 0.000 2.152 13 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 13 K C 2.001 178.711 176.600 0.184 0.000 1.048 13 K CA 1.349 57.702 56.287 0.108 0.000 0.933 13 K CB -0.179 32.398 32.500 0.128 0.000 0.721 13 K HN 0.516 nan 8.250 nan 0.000 0.447 14 H N 0.832 119.899 119.070 -0.005 0.000 2.307 14 H HA -0.084 4.472 4.556 -0.000 0.000 0.303 14 H C 2.276 177.596 175.328 -0.014 0.000 1.073 14 H CA 1.341 57.383 56.048 -0.010 0.000 1.338 14 H CB 0.175 29.932 29.762 -0.009 0.000 1.389 14 H HN 0.199 nan 8.280 nan 0.000 0.503 15 K N 1.724 122.202 120.400 0.130 0.000 2.059 15 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 15 K C 1.993 178.611 176.600 0.030 0.000 1.050 15 K CA 1.776 58.096 56.287 0.055 0.000 0.927 15 K CB -0.224 32.295 32.500 0.031 0.000 0.714 15 K HN 0.103 nan 8.250 nan 0.000 0.447 16 K N 0.332 120.753 120.400 0.035 0.000 2.032 16 K HA -0.186 4.134 4.320 -0.000 0.000 0.218 16 K C 2.208 178.808 176.600 0.000 0.000 1.054 16 K CA 2.142 58.440 56.287 0.018 0.000 0.941 16 K CB -0.220 32.297 32.500 0.027 0.000 0.720 16 K HN 0.170 nan 8.250 nan 0.000 0.449 17 I N 1.056 121.622 120.570 -0.006 0.000 2.179 17 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 17 I C 2.281 178.369 176.117 -0.048 0.000 1.088 17 I CA 1.386 62.663 61.300 -0.038 0.000 1.357 17 I CB -0.748 37.204 38.000 -0.080 0.000 1.051 17 I HN 0.262 nan 8.210 nan 0.000 0.409 18 L N 0.453 121.651 121.223 -0.041 0.000 2.043 18 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 18 L C 2.574 179.406 176.870 -0.063 0.000 1.075 18 L CA 1.547 56.360 54.840 -0.045 0.000 0.752 18 L CB -0.621 41.425 42.059 -0.021 0.000 0.891 18 L HN 0.217 nan 8.230 nan 0.000 0.432 19 K N -0.389 119.983 120.400 -0.047 0.000 2.103 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 19 K C 1.974 178.523 176.600 -0.086 0.000 1.048 19 K CA 1.011 57.264 56.287 -0.056 0.000 0.930 19 K CB -0.148 32.332 32.500 -0.033 0.000 0.716 19 K HN 0.239 nan 8.250 nan 0.000 0.444 20 L N 0.092 121.268 121.223 -0.077 0.000 2.240 20 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 20 L C 2.110 178.866 176.870 -0.191 0.000 1.106 20 L CA 1.083 55.871 54.840 -0.086 0.000 0.793 20 L CB -0.941 41.099 42.059 -0.032 0.000 0.927 20 L HN 0.091 nan 8.230 nan 0.000 0.446 21 A N -1.123 121.569 122.820 -0.212 0.000 2.251 21 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 21 A C 0.850 178.013 177.584 -0.701 0.000 1.187 21 A CA -0.036 51.756 52.037 -0.408 0.000 0.823 21 A CB -0.191 18.785 19.000 -0.040 0.000 0.846 21 A HN 0.033 nan 8.150 nan 0.000 0.486 22 K N -0.084 120.055 120.400 -0.435 0.000 2.484 22 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 22 K C 1.208 177.590 176.600 -0.364 0.000 1.013 22 K CA 0.877 56.983 56.287 -0.303 0.000 1.029 22 K CB 0.231 32.628 32.500 -0.173 0.000 0.902 22 K HN 0.729 nan 8.250 nan 0.000 0.481 23 G N 2.178 110.860 108.800 -0.196 0.000 2.232 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 23 G C 0.080 175.034 174.900 0.090 0.000 0.996 23 G CA -0.295 44.760 45.100 -0.075 0.000 0.626 23 G HN 0.555 nan 8.290 nan 0.000 0.509 24 Y N -0.314 120.016 120.300 0.049 0.000 2.357 24 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 24 Y C 1.098 177.076 175.900 0.130 0.000 1.260 24 Y CA -0.983 57.176 58.100 0.098 0.000 1.425 24 Y CB 0.545 39.051 38.460 0.077 0.000 1.326 24 Y HN 0.250 nan 8.280 nan 0.000 0.580 25 W N 2.752 124.155 121.300 0.173 0.000 2.216 25 W HA 0.298 4.958 4.660 -0.000 0.000 0.326 25 W C 0.527 177.086 176.519 0.065 0.000 1.319 25 W CA 0.635 58.031 57.345 0.085 0.000 1.213 25 W CB 0.195 29.685 29.460 0.049 0.000 1.171 25 W HN 0.881 nan 8.180 nan 0.000 0.557 26 G N 4.669 113.273 108.800 -0.326 0.000 2.652 26 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.318 26 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.318 26 G C 0.960 175.879 174.900 0.032 0.000 1.295 26 G CA 0.892 45.914 45.100 -0.130 0.000 0.999 26 G HN 0.669 nan 8.290 nan 0.000 0.548 27 L N 0.636 121.910 121.223 0.086 0.000 2.265 27 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 27 L C 3.097 180.019 176.870 0.086 0.000 1.117 27 L CA 1.691 56.570 54.840 0.065 0.000 0.782 27 L CB -0.545 41.552 42.059 0.063 0.000 0.914 27 L HN 0.487 nan 8.230 nan 0.000 0.441 28 R N -0.120 120.466 120.500 0.144 0.000 2.293 28 R HA -0.113 4.227 4.340 -0.000 0.000 0.219 28 R C 1.943 178.378 176.300 0.225 0.000 1.091 28 R CA 1.453 57.653 56.100 0.168 0.000 1.004 28 R CB -0.000 30.407 30.300 0.179 0.000 0.865 28 R HN 0.433 nan 8.270 nan 0.000 0.469 29 S N -1.585 114.206 115.700 0.152 0.000 2.666 29 S HA 0.218 4.688 4.470 -0.000 0.000 0.239 29 S C 1.066 175.674 174.600 0.013 0.000 1.031 29 S CA -0.562 57.682 58.200 0.075 0.000 1.015 29 S CB 0.624 63.847 63.200 0.038 0.000 0.981 29 S HN -0.038 nan 8.310 nan 0.000 0.547 30 K N 1.627 122.039 120.400 0.020 0.000 2.399 30 K HA 0.336 4.656 4.320 -0.000 0.000 0.196 30 K C 0.450 177.052 176.600 0.003 0.000 1.103 30 K CA 0.221 56.508 56.287 0.001 0.000 0.986 30 K CB 0.559 33.055 32.500 -0.006 0.000 0.952 30 K HN 0.351 nan 8.250 nan 0.000 0.541 31 S N 0.481 116.185 115.700 0.006 0.000 2.461 31 S HA 0.397 4.867 4.470 -0.000 0.000 0.322 31 S C 0.911 175.489 174.600 -0.037 0.000 1.063 31 S CA -0.562 57.635 58.200 -0.004 0.000 1.120 31 S CB -0.549 62.654 63.200 0.004 0.000 0.968 31 S HN 0.242 nan 8.310 nan 0.000 0.467 32 F N 4.726 124.646 119.950 -0.050 0.000 2.536 32 F HA 0.025 4.552 4.527 -0.000 0.000 0.289 32 F C 1.761 177.415 175.800 -0.243 0.000 1.153 32 F CA 1.432 59.340 58.000 -0.152 0.000 1.509 32 F CB -1.403 37.502 39.000 -0.159 0.000 1.124 32 F HN 0.969 nan 8.300 nan 0.000 0.630 33 R N -2.493 117.919 120.500 -0.146 0.000 2.470 33 R HA 0.060 4.400 4.340 -0.000 0.000 0.147 33 R C 1.471 177.708 176.300 -0.105 0.000 0.919 33 R CA 0.191 56.204 56.100 -0.145 0.000 2.076 33 R CB -0.637 29.596 30.300 -0.113 0.000 1.612 33 R HN 0.215 nan 8.270 nan 0.000 0.505 34 K N 1.553 121.917 120.400 -0.059 0.000 2.097 34 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 34 K C 2.035 178.608 176.600 -0.044 0.000 1.050 34 K CA 1.348 57.613 56.287 -0.037 0.000 0.938 34 K CB -0.073 32.429 32.500 0.004 0.000 0.718 34 K HN 0.298 nan 8.250 nan 0.000 0.442 35 A N 2.208 125.011 122.820 -0.028 0.000 1.869 35 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 35 A C 2.281 179.798 177.584 -0.111 0.000 1.203 35 A CA 2.170 54.207 52.037 0.000 0.000 0.638 35 A CB -0.720 18.265 19.000 -0.024 0.000 0.831 35 A HN 0.344 nan 8.150 nan 0.000 0.450 36 R N -0.176 120.188 120.500 -0.226 0.000 2.096 36 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 36 R C 2.085 177.955 176.300 -0.717 0.000 1.139 36 R CA 2.113 57.936 56.100 -0.461 0.000 0.952 36 R CB -0.385 29.643 30.300 -0.452 0.000 0.854 36 R HN 0.718 nan 8.270 nan 0.000 0.436 37 E N -0.732 119.210 120.200 -0.431 0.000 2.077 37 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 37 E C 1.964 178.438 176.600 -0.210 0.000 0.989 37 E CA 1.913 58.139 56.400 -0.290 0.000 0.800 37 E CB -0.053 29.596 29.700 -0.086 0.000 0.746 37 E HN 0.419 nan 8.360 nan 0.000 0.452 38 T N 1.671 116.120 114.554 -0.175 0.000 2.684 38 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 38 T C 1.926 176.526 174.700 -0.167 0.000 1.036 38 T CA 0.874 62.859 62.100 -0.192 0.000 1.148 38 T CB -0.254 68.457 68.868 -0.262 0.000 0.863 38 T HN 0.100 nan 8.240 nan 0.000 0.436 39 L N -0.283 120.867 121.223 -0.121 0.000 2.079 39 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 39 L C 2.319 179.178 176.870 -0.019 0.000 1.081 39 L CA 1.509 56.321 54.840 -0.047 0.000 0.752 39 L CB -0.639 41.369 42.059 -0.086 0.000 0.896 39 L HN 0.317 nan 8.230 nan 0.000 0.433 40 F N -0.386 119.527 119.950 -0.061 0.000 2.084 40 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 40 F C 2.717 178.412 175.800 -0.175 0.000 1.111 40 F CA 0.521 58.463 58.000 -0.098 0.000 1.224 40 F CB -0.433 38.508 39.000 -0.099 0.000 0.991 40 F HN 0.063 nan 8.300 nan 0.000 0.471 41 A N 0.528 123.331 122.820 -0.029 0.000 1.873 41 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 41 A C 2.351 179.687 177.584 -0.413 0.000 1.193 41 A CA 2.186 54.016 52.037 -0.344 0.000 0.629 41 A CB -1.372 17.442 19.000 -0.311 0.000 0.826 41 A HN 0.370 nan 8.150 nan 0.000 0.447 42 A N -0.674 122.061 122.820 -0.142 0.000 1.865 42 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 42 A C 2.562 180.160 177.584 0.023 0.000 1.191 42 A CA 2.233 54.277 52.037 0.011 0.000 0.623 42 A CB -1.685 17.372 19.000 0.096 0.000 0.826 42 A HN 0.978 nan 8.150 nan 0.000 0.444 43 G N 0.147 108.966 108.800 0.033 0.000 2.574 43 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.220 43 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.220 43 G C 1.413 176.328 174.900 0.025 0.000 1.173 43 G CA 1.605 46.736 45.100 0.052 0.000 0.772 43 G HN 0.560 nan 8.290 nan 0.000 0.585 44 N N -0.191 118.464 118.700 -0.075 0.000 2.106 44 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 44 N C 1.997 177.488 175.510 -0.032 0.000 1.029 44 N CA 1.045 54.043 53.050 -0.086 0.000 0.848 44 N CB -0.643 37.732 38.487 -0.187 0.000 1.007 44 N HN 0.613 nan 8.380 nan 0.000 0.423 45 Y N 1.094 121.308 120.300 -0.143 0.000 2.151 45 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 45 Y C 2.441 178.116 175.900 -0.375 0.000 1.166 45 Y CA 0.641 58.479 58.100 -0.437 0.000 1.163 45 Y CB -0.151 38.115 38.460 -0.323 0.000 0.974 45 Y HN 0.089 nan 8.280 nan 0.000 0.511 46 A N -0.015 122.854 122.820 0.082 0.000 1.845 46 A HA -0.290 4.030 4.320 -0.000 0.000 0.215 46 A C 1.975 179.637 177.584 0.130 0.000 1.195 46 A CA 1.810 53.920 52.037 0.123 0.000 0.616 46 A CB -1.496 17.584 19.000 0.132 0.000 0.832 46 A HN 0.613 nan 8.150 nan 0.000 0.443 47 Y N 0.603 120.914 120.300 0.019 0.000 2.081 47 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 47 Y C 2.695 178.620 175.900 0.041 0.000 1.163 47 Y CA 1.923 60.039 58.100 0.027 0.000 1.135 47 Y CB -0.525 37.940 38.460 0.008 0.000 0.970 47 Y HN 0.322 nan 8.280 nan 0.000 0.498 48 A N -0.477 122.484 122.820 0.235 0.000 1.940 48 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 48 A C 1.772 179.472 177.584 0.193 0.000 1.176 48 A CA 2.213 54.356 52.037 0.177 0.000 0.631 48 A CB -0.959 18.120 19.000 0.133 0.000 0.814 48 A HN 0.688 nan 8.150 nan 0.000 0.446 49 H N -1.625 117.486 119.070 0.068 0.000 2.525 49 H HA 0.154 4.710 4.556 -0.000 0.000 0.275 49 H C 1.989 177.315 175.328 -0.004 0.000 0.984 49 H CA 0.803 56.866 56.048 0.027 0.000 1.264 49 H CB -0.179 29.609 29.762 0.043 0.000 1.432 49 H HN 0.474 nan 8.280 nan 0.000 0.549 50 R N 0.866 121.426 120.500 0.099 0.000 2.193 50 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 50 R C 1.492 177.771 176.300 -0.035 0.000 1.110 50 R CA 1.061 57.169 56.100 0.013 0.000 0.988 50 R CB 0.281 30.551 30.300 -0.049 0.000 0.871 50 R HN 0.246 nan 8.270 nan 0.000 0.458 51 K N -0.715 119.648 120.400 -0.062 0.000 2.168 51 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 51 K C 1.963 178.556 176.600 -0.012 0.000 1.049 51 K CA -0.064 56.184 56.287 -0.065 0.000 0.974 51 K CB 0.020 32.452 32.500 -0.113 0.000 0.792 51 K HN 0.001 nan 8.250 nan 0.000 0.463 52 R N 1.460 121.972 120.500 0.019 0.000 2.133 52 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 52 R C 2.242 178.521 176.300 -0.035 0.000 1.151 52 R CA 1.426 57.520 56.100 -0.009 0.000 0.971 52 R CB -0.390 29.898 30.300 -0.020 0.000 0.866 52 R HN 0.233 nan 8.270 nan 0.000 0.447 53 R N 1.140 121.640 120.500 0.001 0.000 2.096 53 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 53 R C 1.937 178.285 176.300 0.080 0.000 1.127 53 R CA 1.764 57.889 56.100 0.041 0.000 0.968 53 R CB -0.006 30.357 30.300 0.105 0.000 0.861 53 R HN 0.043 nan 8.270 nan 0.000 0.440 54 K N 0.103 120.529 120.400 0.044 0.000 2.103 54 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 54 K C 2.185 178.780 176.600 -0.008 0.000 1.048 54 K CA 1.993 58.303 56.287 0.037 0.000 0.930 54 K CB -0.003 32.514 32.500 0.029 0.000 0.716 54 K HN 0.344 nan 8.250 nan 0.000 0.444 55 R N 0.068 120.546 120.500 -0.037 0.000 2.112 55 R HA 0.054 4.394 4.340 -0.000 0.000 0.216 55 R C 1.364 177.571 176.300 -0.154 0.000 1.080 55 R CA 1.246 57.302 56.100 -0.073 0.000 0.996 55 R CB -0.471 29.797 30.300 -0.054 0.000 0.902 55 R HN 0.089 nan 8.270 nan 0.000 0.449 56 D N 1.059 121.347 120.400 -0.188 0.000 2.127 56 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 56 D C 1.573 177.579 176.300 -0.490 0.000 1.000 56 D CA 1.848 55.649 54.000 -0.332 0.000 0.839 56 D CB -0.212 40.353 40.800 -0.390 0.000 0.955 56 D HN 0.115 nan 8.370 nan 0.000 0.446 57 F N 0.560 120.221 119.950 -0.481 0.000 2.102 57 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 57 F C 2.468 177.539 175.800 -1.215 0.000 1.105 57 F CA 1.000 58.441 58.000 -0.933 0.000 1.239 57 F CB -0.277 38.076 39.000 -1.078 0.000 0.991 57 F HN -0.180 nan 8.300 nan 0.000 0.474 58 R N 0.272 120.423 120.500 -0.581 0.000 2.196 58 R HA -0.286 4.054 4.340 -0.000 0.000 0.244 58 R C 2.250 178.477 176.300 -0.123 0.000 1.121 58 R CA 2.410 58.417 56.100 -0.154 0.000 0.930 58 R CB -0.642 29.641 30.300 -0.028 0.000 0.890 58 R HN 0.275 nan 8.270 nan 0.000 0.435 59 R N 0.441 120.828 120.500 -0.188 0.000 2.081 59 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 59 R C 2.468 178.678 176.300 -0.150 0.000 1.131 59 R CA 1.377 57.384 56.100 -0.155 0.000 0.960 59 R CB -0.465 29.735 30.300 -0.166 0.000 0.856 59 R HN 0.274 nan 8.270 nan 0.000 0.436 60 L N -0.476 120.592 121.223 -0.259 0.000 1.970 60 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 60 L C 2.488 179.380 176.870 0.038 0.000 1.071 60 L CA 1.465 56.202 54.840 -0.172 0.000 0.751 60 L CB -0.876 41.021 42.059 -0.270 0.000 0.889 60 L HN 0.278 nan 8.230 nan 0.000 0.432 61 W N 0.723 122.063 121.300 0.067 0.000 2.285 61 W HA -0.260 4.400 4.660 0.000 0.000 0.333 61 W C 2.482 179.045 176.519 0.073 0.000 1.290 61 W CA 0.847 58.245 57.345 0.087 0.000 1.234 61 W CB -1.558 27.970 29.460 0.113 0.000 1.154 61 W HN 0.093 nan 8.180 nan 0.000 0.463 62 I N 0.141 120.872 120.570 0.269 0.000 2.093 62 I HA -0.388 3.782 4.170 -0.000 0.000 0.239 62 I C 2.412 178.550 176.117 0.035 0.000 1.026 62 I CA 2.289 63.615 61.300 0.043 0.000 1.295 62 I CB -1.507 36.330 38.000 -0.272 0.000 1.007 62 I HN -0.232 nan 8.210 nan 0.000 0.401 63 V N 0.629 120.541 119.914 -0.003 0.000 2.324 63 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 63 V C 2.634 178.767 176.094 0.065 0.000 1.060 63 V CA 1.816 64.122 62.300 0.009 0.000 1.042 63 V CB -0.925 30.885 31.823 -0.022 0.000 0.650 63 V HN 0.346 nan 8.190 nan 0.000 0.450 64 R N 0.101 120.664 120.500 0.105 0.000 2.113 64 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 64 R C 2.226 178.581 176.300 0.091 0.000 1.129 64 R CA 2.176 58.337 56.100 0.101 0.000 0.915 64 R CB -1.136 29.265 30.300 0.169 0.000 0.837 64 R HN 0.459 nan 8.270 nan 0.000 0.430 65 I N 1.245 121.933 120.570 0.196 0.000 2.113 65 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 65 I C 2.315 178.636 176.117 0.339 0.000 1.064 65 I CA 1.891 63.375 61.300 0.305 0.000 1.320 65 I CB -0.540 37.780 38.000 0.533 0.000 1.028 65 I HN 0.279 nan 8.210 nan 0.000 0.406 66 N N 0.675 119.584 118.700 0.348 0.000 2.149 66 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 66 N C 1.741 177.352 175.510 0.168 0.000 1.019 66 N CA 1.588 54.828 53.050 0.316 0.000 0.857 66 N CB -0.052 38.563 38.487 0.214 0.000 0.997 66 N HN 0.398 nan 8.380 nan 0.000 0.426 67 A N 0.238 123.109 122.820 0.084 0.000 1.854 67 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 67 A C 2.234 179.794 177.584 -0.041 0.000 1.192 67 A CA 1.533 53.579 52.037 0.015 0.000 0.611 67 A CB -1.191 17.802 19.000 -0.011 0.000 0.832 67 A HN 0.402 nan 8.150 nan 0.000 0.442 68 A N -0.873 121.876 122.820 -0.118 0.000 2.216 68 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 68 A C 1.977 179.435 177.584 -0.210 0.000 1.160 68 A CA 1.626 53.477 52.037 -0.310 0.000 0.725 68 A CB -1.113 17.489 19.000 -0.663 0.000 0.784 68 A HN 1.258 nan 8.150 nan 0.000 0.472 69 C N -3.987 115.348 119.300 0.058 0.000 3.403 69 C HA 0.461 4.921 4.460 -0.000 0.000 0.317 69 C C 2.040 177.060 174.990 0.049 0.000 1.346 69 C CA -0.097 59.013 59.018 0.153 0.000 1.743 69 C CB -0.722 27.159 27.740 0.237 0.000 2.308 69 C HN 0.498 nan 8.230 nan 0.000 0.675 70 R N 0.959 121.491 120.500 0.054 0.000 2.189 70 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 70 R C 2.394 178.692 176.300 -0.004 0.000 1.092 70 R CA 1.353 57.477 56.100 0.040 0.000 0.989 70 R CB -0.287 30.039 30.300 0.044 0.000 0.876 70 R HN 0.693 nan 8.270 nan 0.000 0.457 71 Q N -0.788 118.961 119.800 -0.085 0.000 2.170 71 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 71 Q C 0.340 176.300 176.000 -0.068 0.000 0.976 71 Q CA 1.421 57.139 55.803 -0.140 0.000 0.858 71 Q CB 0.207 28.767 28.738 -0.297 0.000 0.907 71 Q HN 0.596 nan 8.270 nan 0.000 0.433 72 H N -1.643 117.446 119.070 0.031 0.000 2.524 72 H HA 0.314 4.870 4.556 -0.000 0.000 0.299 72 H C -0.002 175.319 175.328 -0.012 0.000 1.074 72 H CA -0.222 55.827 56.048 0.000 0.000 1.115 72 H CB 0.603 30.351 29.762 -0.025 0.000 1.522 72 H HN 0.336 nan 8.280 nan 0.000 0.543 73 G N 2.204 111.058 108.800 0.089 0.000 2.392 73 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.290 73 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.290 73 G C -0.690 174.241 174.900 0.052 0.000 1.032 73 G CA 0.413 45.548 45.100 0.059 0.000 1.269 73 G HN 0.372 nan 8.290 nan 0.000 0.511 74 L N -2.870 118.389 121.223 0.060 0.000 3.055 74 L HA 0.535 4.875 4.340 -0.000 0.000 0.260 74 L C -0.399 176.540 176.870 0.115 0.000 0.986 74 L CA -2.125 52.760 54.840 0.075 0.000 1.009 74 L CB -0.526 41.573 42.059 0.066 0.000 1.508 74 L HN 0.104 nan 8.230 nan 0.000 0.407 75 N N 0.544 119.323 118.700 0.131 0.000 2.283 75 N HA -0.045 4.695 4.740 -0.000 0.000 0.236 75 N C 0.771 176.443 175.510 0.270 0.000 1.252 75 N CA 0.569 53.728 53.050 0.181 0.000 0.856 75 N CB 0.417 38.998 38.487 0.158 0.000 1.099 75 N HN 0.949 nan 8.380 nan 0.000 0.444 76 Y N 2.035 122.446 120.300 0.186 0.000 2.165 76 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 76 Y C 2.127 178.135 175.900 0.180 0.000 1.155 76 Y CA 2.212 60.451 58.100 0.230 0.000 1.164 76 Y CB -0.126 38.432 38.460 0.163 0.000 0.978 76 Y HN 0.601 nan 8.280 nan 0.000 0.513 77 S N -0.318 115.574 115.700 0.320 0.000 2.359 77 S HA -0.266 4.204 4.470 -0.000 0.000 0.222 77 S C 1.882 176.535 174.600 0.088 0.000 1.038 77 S CA 2.011 60.327 58.200 0.193 0.000 1.051 77 S CB -1.287 62.018 63.200 0.175 0.000 0.944 77 S HN 0.573 nan 8.310 nan 0.000 0.433 78 T N 2.331 116.963 114.554 0.131 0.000 2.622 78 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 78 T C 1.335 176.141 174.700 0.177 0.000 1.047 78 T CA 1.409 63.599 62.100 0.150 0.000 1.159 78 T CB -0.812 68.138 68.868 0.136 0.000 0.863 78 T HN 0.438 nan 8.240 nan 0.000 0.422 79 F N 1.791 121.717 119.950 -0.039 0.000 2.032 79 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 79 F C 2.153 177.855 175.800 -0.163 0.000 1.125 79 F CA 1.151 59.091 58.000 -0.100 0.000 1.202 79 F CB -0.178 38.763 39.000 -0.099 0.000 0.958 79 F HN 0.004 nan 8.300 nan 0.000 0.491 80 I N 0.744 121.055 120.570 -0.432 0.000 2.145 80 I HA -0.376 3.794 4.170 -0.000 0.000 0.244 80 I C 2.390 178.381 176.117 -0.210 0.000 1.075 80 I CA 2.223 63.195 61.300 -0.547 0.000 1.332 80 I CB -1.927 35.692 38.000 -0.635 0.000 1.033 80 I HN 0.386 nan 8.210 nan 0.000 0.410 81 H N 0.669 119.656 119.070 -0.139 0.000 2.353 81 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 81 H C 2.195 177.496 175.328 -0.045 0.000 1.090 81 H CA 1.925 57.933 56.048 -0.067 0.000 1.327 81 H CB -0.554 29.195 29.762 -0.023 0.000 1.383 81 H HN 0.285 nan 8.280 nan 0.000 0.508 82 G N 0.775 109.489 108.800 -0.145 0.000 2.511 82 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 82 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 82 G C 1.589 176.397 174.900 -0.152 0.000 1.218 82 G CA 0.904 45.912 45.100 -0.154 0.000 0.788 82 G HN 0.370 nan 8.290 nan 0.000 0.560 83 L N 1.290 122.446 121.223 -0.111 0.000 2.058 83 L HA -0.248 4.092 4.340 -0.000 0.000 0.226 83 L C 2.738 179.514 176.870 -0.156 0.000 1.089 83 L CA 2.686 57.433 54.840 -0.155 0.000 0.799 83 L CB -0.913 40.958 42.059 -0.314 0.000 0.900 83 L HN 0.425 nan 8.230 nan 0.000 0.442 84 K N 0.637 120.932 120.400 -0.176 0.000 1.978 84 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 84 K C 1.740 178.250 176.600 -0.150 0.000 1.049 84 K CA 1.961 58.166 56.287 -0.137 0.000 0.939 84 K CB -0.532 31.912 32.500 -0.093 0.000 0.721 84 K HN 0.140 nan 8.250 nan 0.000 0.441 85 K N -0.586 119.664 120.400 -0.251 0.000 3.077 85 K HA 0.092 4.412 4.320 -0.000 0.000 0.269 85 K C -0.060 176.451 176.600 -0.148 0.000 0.973 85 K CA 0.493 56.647 56.287 -0.221 0.000 1.162 85 K CB -0.314 31.962 32.500 -0.374 0.000 1.079 85 K HN 0.403 nan 8.250 nan 0.000 0.456 86 A N -0.950 121.801 122.820 -0.114 0.000 2.212 86 A HA 0.329 4.649 4.320 -0.000 0.000 0.169 86 A C 1.006 178.552 177.584 -0.064 0.000 1.802 86 A CA 0.244 52.232 52.037 -0.081 0.000 1.344 86 A CB 0.442 19.395 19.000 -0.078 0.000 1.566 86 A HN 0.398 nan 8.150 nan 0.000 0.419 87 G N 0.493 109.252 108.800 -0.068 0.000 2.145 87 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.176 87 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.176 87 G C -0.042 174.827 174.900 -0.052 0.000 1.013 87 G CA 0.024 45.092 45.100 -0.054 0.000 0.689 87 G HN 1.332 nan 8.290 nan 0.000 0.506 88 I N -1.421 119.111 120.570 -0.064 0.000 2.204 88 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 88 I C 1.116 177.195 176.117 -0.064 0.000 1.153 88 I CA -1.469 59.794 61.300 -0.061 0.000 1.546 88 I CB 0.509 38.466 38.000 -0.071 0.000 1.490 88 I HN 0.055 nan 8.210 nan 0.000 0.697 89 E N 2.027 122.197 120.200 -0.049 0.000 2.352 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 89 E C 1.061 177.632 176.600 -0.048 0.000 1.024 89 E CA 0.799 57.174 56.400 -0.043 0.000 0.842 89 E CB -0.003 29.678 29.700 -0.032 0.000 0.753 89 E HN 0.666 nan 8.360 nan 0.000 0.508 90 V N -0.094 119.790 119.914 -0.050 0.000 3.950 90 V HA -0.126 3.994 4.120 -0.000 0.000 0.265 90 V C 1.607 177.664 176.094 -0.062 0.000 0.909 90 V CA 0.274 62.545 62.300 -0.049 0.000 0.910 90 V CB -0.278 31.523 31.823 -0.038 0.000 1.213 90 V HN 0.291 nan 8.190 nan 0.000 0.409 91 D N 0.376 120.745 120.400 -0.050 0.000 4.511 91 D HA -0.349 4.291 4.640 -0.000 0.000 0.301 91 D C 0.941 177.186 176.300 -0.090 0.000 0.469 91 D CA 2.708 56.676 54.000 -0.053 0.000 1.195 91 D CB -0.494 40.272 40.800 -0.058 0.000 0.683 91 D HN 1.191 nan 8.370 nan 0.000 0.319 92 R N -0.471 119.974 120.500 -0.091 0.000 1.238 92 R HA -0.244 4.096 4.340 -0.000 0.000 0.414 92 R C 0.489 176.703 176.300 -0.142 0.000 1.344 92 R CA 1.312 57.355 56.100 -0.094 0.000 1.242 92 R CB -0.656 29.579 30.300 -0.109 0.000 3.546 92 R HN 0.336 nan 8.270 nan 0.000 0.491 93 K N 3.198 123.566 120.400 -0.053 0.000 2.077 93 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 93 K C 1.653 177.954 176.600 -0.498 0.000 1.051 93 K CA 2.269 58.556 56.287 -0.001 0.000 0.929 93 K CB -0.501 32.200 32.500 0.334 0.000 0.715 93 K HN 0.664 nan 8.250 nan 0.000 0.451 94 N N 0.623 118.643 118.700 -1.133 0.000 2.133 94 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 94 N C 1.139 176.085 175.510 -0.941 0.000 1.012 94 N CA 1.446 53.272 53.050 -2.039 0.000 0.871 94 N CB -0.144 37.531 38.487 -1.353 0.000 1.011 94 N HN 0.248 nan 8.380 nan 0.000 0.435 95 L N -0.186 120.746 121.223 -0.486 0.000 2.607 95 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 95 L C 0.813 177.628 176.870 -0.090 0.000 1.123 95 L CA -0.035 54.659 54.840 -0.243 0.000 0.890 95 L CB -0.011 41.949 42.059 -0.164 0.000 1.103 95 L HN 0.064 nan 8.230 nan 0.000 0.468 96 A N 0.175 122.967 122.820 -0.046 0.000 3.033 96 A HA -0.024 4.296 4.320 -0.000 0.000 0.250 96 A C 1.414 179.004 177.584 0.009 0.000 1.633 96 A CA 0.122 52.221 52.037 0.104 0.000 1.290 96 A CB -0.678 18.503 19.000 0.301 0.000 1.048 96 A HN 0.450 nan 8.150 nan 0.000 0.648 97 D N -0.000 120.374 120.400 -0.043 0.000 2.323 97 D HA -0.120 4.520 4.640 -0.000 0.000 0.209 97 D C 1.446 177.748 176.300 0.004 0.000 0.973 97 D CA 0.244 54.236 54.000 -0.012 0.000 0.874 97 D CB -0.170 40.618 40.800 -0.020 0.000 0.930 97 D HN 0.498 nan 8.370 nan 0.000 0.521 98 L N 0.821 122.068 121.223 0.039 0.000 2.089 98 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 98 L C 2.798 179.715 176.870 0.078 0.000 1.079 98 L CA 1.509 56.407 54.840 0.097 0.000 0.758 98 L CB -0.558 41.613 42.059 0.187 0.000 0.891 98 L HN 0.096 nan 8.230 nan 0.000 0.433 99 A N -1.090 121.705 122.820 -0.042 0.000 2.076 99 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 99 A C 2.218 179.644 177.584 -0.263 0.000 1.160 99 A CA 1.771 53.517 52.037 -0.486 0.000 0.653 99 A CB -0.374 18.151 19.000 -0.792 0.000 0.801 99 A HN 0.265 nan 8.150 nan 0.000 0.455 100 V N -0.774 119.074 119.914 -0.111 0.000 2.502 100 V HA 0.053 4.173 4.120 -0.000 0.000 0.234 100 V C 1.442 177.522 176.094 -0.024 0.000 1.072 100 V CA 0.564 62.825 62.300 -0.064 0.000 1.094 100 V CB -0.402 31.404 31.823 -0.028 0.000 0.761 100 V HN 0.487 nan 8.190 nan 0.000 0.489 101 R N 1.042 121.541 120.500 -0.002 0.000 2.896 101 R HA 0.090 4.430 4.340 -0.000 0.000 0.283 101 R C 0.059 176.375 176.300 0.027 0.000 1.201 101 R CA -0.220 55.888 56.100 0.012 0.000 1.178 101 R CB -0.129 30.181 30.300 0.015 0.000 1.152 101 R HN 0.428 nan 8.270 nan 0.000 0.590 102 E N 0.911 121.132 120.200 0.034 0.000 1.210 102 E HA -0.170 4.180 4.350 -0.000 0.000 0.205 102 E C -1.914 174.738 176.600 0.086 0.000 0.938 102 E CA 0.242 56.673 56.400 0.052 0.000 0.589 102 E CB -0.786 28.944 29.700 0.050 0.000 1.000 102 E HN 0.468 nan 8.360 nan 0.000 0.261 103 P HA -0.015 nan 4.420 nan 0.000 0.255 103 P C 0.774 178.187 177.300 0.188 0.000 1.248 103 P CA 0.368 63.554 63.100 0.144 0.000 0.807 103 P CB 0.555 32.307 31.700 0.087 0.000 1.150 104 Q N -0.156 119.715 119.800 0.118 0.000 2.062 104 Q HA -0.052 4.288 4.340 -0.000 0.000 0.196 104 Q C 2.262 178.314 176.000 0.086 0.000 0.967 104 Q CA 1.178 57.031 55.803 0.083 0.000 0.832 104 Q CB -1.537 27.227 28.738 0.044 0.000 0.899 104 Q HN -0.001 nan 8.270 nan 0.000 0.442 105 V N 0.763 120.733 119.914 0.094 0.000 2.250 105 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 105 V C 1.934 178.098 176.094 0.117 0.000 1.060 105 V CA 2.143 64.494 62.300 0.086 0.000 1.030 105 V CB -0.667 31.210 31.823 0.090 0.000 0.643 105 V HN 0.321 nan 8.190 nan 0.000 0.445 106 F N 1.101 121.083 119.950 0.054 0.000 2.134 106 F HA -0.122 4.405 4.527 0.000 0.000 0.299 106 F C 2.299 178.134 175.800 0.058 0.000 1.097 106 F CA 1.375 59.421 58.000 0.077 0.000 1.264 106 F CB -0.498 38.555 39.000 0.087 0.000 1.001 106 F HN 0.068 nan 8.300 nan 0.000 0.479 107 A N 0.126 123.072 122.820 0.209 0.000 1.883 107 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 107 A C 2.235 179.719 177.584 -0.167 0.000 1.186 107 A CA 1.830 53.855 52.037 -0.020 0.000 0.624 107 A CB -0.869 18.092 19.000 -0.066 0.000 0.822 107 A HN 0.449 nan 8.150 nan 0.000 0.444 108 E N -0.183 119.960 120.200 -0.095 0.000 2.007 108 E HA -0.214 4.136 4.350 -0.000 0.000 0.203 108 E C 2.058 178.578 176.600 -0.133 0.000 1.020 108 E CA 1.375 57.717 56.400 -0.097 0.000 0.845 108 E CB -0.644 29.026 29.700 -0.049 0.000 0.779 108 E HN 0.594 nan 8.360 nan 0.000 0.466 109 L N 0.611 121.758 121.223 -0.128 0.000 2.149 109 L HA -0.333 4.007 4.340 -0.000 0.000 0.223 109 L C 2.617 179.358 176.870 -0.214 0.000 1.089 109 L CA 1.401 56.161 54.840 -0.133 0.000 0.800 109 L CB -0.668 41.311 42.059 -0.132 0.000 0.897 109 L HN 0.060 nan 8.230 nan 0.000 0.443 110 V N -0.877 118.763 119.914 -0.456 0.000 2.237 110 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 110 V C 2.498 178.440 176.094 -0.254 0.000 1.046 110 V CA 1.869 63.848 62.300 -0.535 0.000 1.007 110 V CB -0.488 31.055 31.823 -0.466 0.000 0.638 110 V HN 0.425 nan 8.190 nan 0.000 0.445 111 E N 0.011 120.091 120.200 -0.200 0.000 2.049 111 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 111 E C 2.386 178.934 176.600 -0.087 0.000 1.007 111 E CA 1.009 57.331 56.400 -0.130 0.000 0.809 111 E CB -0.503 29.124 29.700 -0.121 0.000 0.749 111 E HN 0.350 nan 8.360 nan 0.000 0.450 112 R N 0.341 120.794 120.500 -0.079 0.000 2.159 112 R HA -0.199 4.141 4.340 -0.000 0.000 0.249 112 R C 2.182 178.462 176.300 -0.034 0.000 1.136 112 R CA 1.727 57.797 56.100 -0.050 0.000 0.951 112 R CB -1.070 29.205 30.300 -0.041 0.000 0.876 112 R HN 0.259 nan 8.270 nan 0.000 0.440 113 A N 1.857 124.670 122.820 -0.012 0.000 1.897 113 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 113 A C 1.972 179.557 177.584 0.002 0.000 1.181 113 A CA 1.623 53.677 52.037 0.028 0.000 0.620 113 A CB -0.281 18.835 19.000 0.193 0.000 0.821 113 A HN 0.448 nan 8.150 nan 0.000 0.443 114 K N -0.200 120.189 120.400 -0.019 0.000 2.365 114 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 114 K C 1.907 178.495 176.600 -0.019 0.000 1.045 114 K CA 0.932 57.212 56.287 -0.013 0.000 0.962 114 K CB -0.353 32.133 32.500 -0.022 0.000 0.759 114 K HN 0.272 nan 8.250 nan 0.000 0.469 115 A N 2.618 125.420 122.820 -0.031 0.000 1.835 115 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 115 A C 2.541 180.109 177.584 -0.028 0.000 1.199 115 A CA 1.825 53.844 52.037 -0.030 0.000 0.615 115 A CB -1.043 17.935 19.000 -0.036 0.000 0.838 115 A HN 0.415 nan 8.150 nan 0.000 0.444 116 A N -2.027 120.770 122.820 -0.038 0.000 2.234 116 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 116 A C 1.114 178.670 177.584 -0.047 0.000 1.167 116 A CA 1.181 53.188 52.037 -0.051 0.000 0.698 116 A CB -0.186 18.768 19.000 -0.077 0.000 0.779 116 A HN 0.408 nan 8.150 nan 0.000 0.475 117 Q N 0.141 119.926 119.800 -0.024 0.000 2.788 117 Q HA 0.414 4.754 4.340 -0.000 0.000 0.261 117 Q C 0.146 176.152 176.000 0.011 0.000 1.029 117 Q CA 0.134 55.941 55.803 0.007 0.000 0.848 117 Q CB 0.636 29.398 28.738 0.039 0.000 1.185 117 Q HN 0.436 nan 8.270 nan 0.000 0.482 118 G N 0.000 108.803 108.800 0.005 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 45.101 45.100 0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925