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 2x9u_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.102 123.299 121.223 -0.042 0.000 2.326 2 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 2 L C -1.190 175.529 176.870 -0.252 0.000 1.297 2 L CA 0.298 55.099 54.840 -0.065 0.000 0.630 2 L CB -0.322 41.704 42.059 -0.056 0.000 0.911 2 L HN 0.624 nan 8.230 nan 0.000 0.529 3 M N -0.536 118.919 119.600 -0.241 0.000 2.823 3 M HA 0.915 5.395 4.480 -0.000 0.000 0.282 3 M C -2.426 173.768 176.300 -0.176 0.000 1.177 3 M CA -1.551 53.446 55.300 -0.504 0.000 0.871 3 M CB 1.078 33.222 32.600 -0.760 0.000 1.595 3 M HN 0.110 nan 8.290 nan 0.000 0.524 4 P HA 0.417 nan 4.420 nan 0.000 0.298 4 P C -0.623 176.652 177.300 -0.041 0.000 1.314 4 P CA -0.424 62.707 63.100 0.053 0.000 0.854 4 P CB 1.964 33.729 31.700 0.108 0.000 1.019 5 R N 1.431 121.930 120.500 -0.002 0.000 2.119 5 R HA -0.089 4.251 4.340 -0.000 0.000 0.246 5 R C 0.879 177.168 176.300 -0.019 0.000 1.146 5 R CA 1.655 57.745 56.100 -0.016 0.000 0.962 5 R CB -0.037 30.257 30.300 -0.010 0.000 0.863 5 R HN 0.542 nan 8.270 nan 0.000 0.442 6 R N -1.275 119.217 120.500 -0.014 0.000 2.764 6 R HA 0.514 4.854 4.340 -0.000 0.000 0.270 6 R C -1.242 175.057 176.300 -0.002 0.000 1.014 6 R CA -0.734 55.359 56.100 -0.012 0.000 0.904 6 R CB 2.180 32.469 30.300 -0.019 0.000 1.236 6 R HN -0.068 nan 8.270 nan 0.000 0.466 7 M N 0.770 120.366 119.600 -0.006 0.000 2.414 7 M HA 0.316 4.796 4.480 -0.000 0.000 0.287 7 M C 0.094 176.351 176.300 -0.072 0.000 1.181 7 M CA -0.794 54.509 55.300 0.006 0.000 0.933 7 M CB 2.805 35.447 32.600 0.070 0.000 1.732 7 M HN 0.391 nan 8.290 nan 0.000 0.486 8 K N 0.514 120.826 120.400 -0.147 0.000 2.148 8 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 8 K C -0.591 175.560 176.600 -0.748 0.000 1.050 8 K CA 1.382 57.386 56.287 -0.472 0.000 0.942 8 K CB 0.082 32.223 32.500 -0.598 0.000 0.724 8 K HN 0.447 nan 8.250 nan 0.000 0.446 9 Y N -0.965 119.353 120.300 0.031 0.000 2.477 9 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 9 Y C 0.926 176.851 175.900 0.041 0.000 0.981 9 Y CA -1.083 57.034 58.100 0.029 0.000 1.033 9 Y CB 1.703 40.176 38.460 0.021 0.000 1.245 9 Y HN -0.301 nan 8.280 nan 0.000 0.455 10 R N 1.056 121.661 120.500 0.175 0.000 2.080 10 R HA 0.177 4.517 4.340 -0.000 0.000 0.222 10 R C -0.458 175.896 176.300 0.089 0.000 1.107 10 R CA 0.898 57.072 56.100 0.124 0.000 0.980 10 R CB 0.348 30.699 30.300 0.085 0.000 0.879 10 R HN 0.608 nan 8.270 nan 0.000 0.439 11 K N 0.784 121.227 120.400 0.071 0.000 2.259 11 K HA 0.192 4.512 4.320 -0.000 0.000 0.252 11 K C -1.078 175.530 176.600 0.013 0.000 0.936 11 K CA -0.679 55.615 56.287 0.012 0.000 0.810 11 K CB 2.093 34.588 32.500 -0.009 0.000 1.143 11 K HN 0.083 nan 8.250 nan 0.000 0.427 12 Q N 1.119 120.908 119.800 -0.017 0.000 2.379 12 Q HA 0.252 4.592 4.340 -0.000 0.000 0.278 12 Q C -1.096 174.892 176.000 -0.021 0.000 1.068 12 Q CA -1.092 54.697 55.803 -0.024 0.000 0.816 12 Q CB 1.569 30.300 28.738 -0.011 0.000 1.387 12 Q HN 0.420 nan 8.270 nan 0.000 0.413 13 Q N 1.327 121.117 119.800 -0.016 0.000 2.354 13 Q HA -0.045 4.295 4.340 -0.000 0.000 0.310 13 Q C 0.552 176.590 176.000 0.064 0.000 1.104 13 Q CA 0.365 56.177 55.803 0.014 0.000 0.968 13 Q CB 0.774 29.514 28.738 0.004 0.000 1.251 13 Q HN 0.607 nan 8.270 nan 0.000 0.411 14 R N 0.944 121.519 120.500 0.125 0.000 2.080 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 14 R C 1.069 177.555 176.300 0.309 0.000 1.137 14 R CA 1.442 57.714 56.100 0.286 0.000 0.943 14 R CB -0.376 30.088 30.300 0.273 0.000 0.846 14 R HN 0.979 nan 8.270 nan 0.000 0.431 15 G N -0.563 108.342 108.800 0.174 0.000 2.499 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 15 G C -0.661 174.316 174.900 0.127 0.000 1.251 15 G CA -0.131 45.056 45.100 0.144 0.000 0.917 15 G HN 0.290 nan 8.290 nan 0.000 0.580 16 R N -1.590 118.984 120.500 0.123 0.000 2.829 16 R HA 0.614 4.954 4.340 -0.000 0.000 0.267 16 R C -1.279 175.070 176.300 0.081 0.000 1.051 16 R CA -0.803 55.338 56.100 0.069 0.000 0.927 16 R CB 0.823 31.142 30.300 0.033 0.000 1.292 16 R HN 0.708 nan 8.270 nan 0.000 0.445 17 L N 2.295 123.538 121.223 0.034 0.000 2.490 17 L HA 0.422 4.762 4.340 -0.000 0.000 0.256 17 L C -1.053 175.824 176.870 0.012 0.000 1.089 17 L CA -0.921 53.940 54.840 0.036 0.000 0.916 17 L CB 1.326 43.398 42.059 0.021 0.000 1.188 17 L HN 0.215 nan 8.230 nan 0.000 0.476 18 K N 1.498 121.907 120.400 0.014 0.000 2.297 18 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 18 K C 0.924 177.525 176.600 0.001 0.000 1.053 18 K CA -0.185 56.104 56.287 0.004 0.000 0.940 18 K CB 1.029 33.532 32.500 0.005 0.000 1.019 18 K HN 0.483 nan 8.250 nan 0.000 0.475 19 G N 1.780 110.578 108.800 -0.005 0.000 2.945 19 G HA2 0.258 4.218 3.960 -0.000 0.000 0.248 19 G HA3 0.258 4.218 3.960 -0.000 0.000 0.248 19 G C -0.379 174.515 174.900 -0.009 0.000 1.250 19 G CA 0.087 45.182 45.100 -0.008 0.000 0.886 19 G HN 1.017 nan 8.290 nan 0.000 0.609 20 A N -1.776 121.035 122.820 -0.015 0.000 2.435 20 A HA 0.053 4.373 4.320 -0.000 0.000 0.686 20 A C 1.003 178.572 177.584 -0.025 0.000 0.138 20 A CA 0.652 52.677 52.037 -0.020 0.000 0.024 20 A CB -1.523 17.469 19.000 -0.014 0.000 3.974 20 A HN 1.660 nan 8.150 nan 0.000 0.548 21 T N 2.224 116.754 114.554 -0.040 0.000 3.088 21 T HA 0.150 4.500 4.350 -0.000 0.000 0.259 21 T C 1.434 176.103 174.700 -0.050 0.000 1.122 21 T CA 1.322 63.392 62.100 -0.050 0.000 1.095 21 T CB -0.110 68.711 68.868 -0.078 0.000 0.930 21 T HN 1.464 nan 8.240 nan 0.000 0.508 22 K N -0.037 120.337 120.400 -0.044 0.000 8.070 22 K HA -0.187 4.133 4.320 -0.000 0.000 0.487 22 K C 0.520 177.083 176.600 -0.062 0.000 0.363 22 K CA 1.518 57.781 56.287 -0.039 0.000 1.957 22 K CB -1.485 30.999 32.500 -0.027 0.000 0.676 22 K HN 0.547 nan 8.250 nan 0.000 0.908 23 G N -1.927 106.821 108.800 -0.086 0.000 2.704 23 G HA2 0.516 4.476 3.960 -0.000 0.000 0.293 23 G HA3 0.516 4.476 3.960 -0.000 0.000 0.293 23 G C 0.444 175.237 174.900 -0.178 0.000 1.421 23 G CA 0.282 45.302 45.100 -0.134 0.000 0.870 23 G HN 1.086 nan 8.290 nan 0.000 0.492 24 G N 0.386 109.013 108.800 -0.289 0.000 2.159 24 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 24 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 24 G C 0.799 175.508 174.900 -0.318 0.000 0.986 24 G CA 0.986 45.912 45.100 -0.290 0.000 0.651 24 G HN 1.121 nan 8.290 nan 0.000 0.523 25 D N -0.178 120.005 120.400 -0.362 0.000 2.348 25 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 25 D C 0.937 177.087 176.300 -0.250 0.000 0.970 25 D CA 1.129 54.969 54.000 -0.267 0.000 0.889 25 D CB -0.241 40.452 40.800 -0.180 0.000 0.912 25 D HN 0.663 nan 8.370 nan 0.000 0.524 26 Y N -1.461 118.757 120.300 -0.136 0.000 2.587 26 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 26 Y C 1.286 177.118 175.900 -0.115 0.000 1.065 26 Y CA -1.827 56.149 58.100 -0.207 0.000 1.126 26 Y CB 0.483 38.907 38.460 -0.062 0.000 1.279 26 Y HN -0.342 nan 8.280 nan 0.000 0.489 27 V N 1.085 121.122 119.914 0.205 0.000 2.216 27 V HA -0.140 3.980 4.120 -0.000 0.000 0.242 27 V C 2.032 178.338 176.094 0.353 0.000 1.042 27 V CA 3.211 65.656 62.300 0.242 0.000 0.991 27 V CB -1.547 30.444 31.823 0.281 0.000 0.633 27 V HN 1.397 nan 8.190 nan 0.000 0.449 28 A N -2.351 120.637 122.820 0.280 0.000 3.413 28 A HA -0.278 4.042 4.320 -0.000 0.000 0.268 28 A C 1.038 178.674 177.584 0.087 0.000 1.128 28 A CA 2.308 54.458 52.037 0.188 0.000 1.062 28 A CB -1.734 17.504 19.000 0.396 0.000 1.121 28 A HN 0.551 nan 8.150 nan 0.000 0.895 29 F N -2.237 117.645 119.950 -0.113 0.000 1.885 29 F HA 0.483 5.010 4.527 -0.000 0.000 0.228 29 F C 1.979 177.716 175.800 -0.105 0.000 1.217 29 F CA 0.601 58.409 58.000 -0.319 0.000 1.307 29 F CB -0.671 37.803 39.000 -0.878 0.000 1.822 29 F HN 0.340 nan 8.300 nan 0.000 0.336 30 G N -0.181 108.806 108.800 0.310 0.000 2.546 30 G HA2 0.168 4.128 3.960 -0.000 0.000 0.239 30 G HA3 0.168 4.128 3.960 -0.000 0.000 0.239 30 G C 0.075 175.095 174.900 0.200 0.000 1.476 30 G CA 0.290 45.635 45.100 0.408 0.000 1.064 30 G HN 0.252 nan 8.290 nan 0.000 0.561 31 D N -1.954 118.534 120.400 0.147 0.000 2.470 31 D HA 0.136 4.776 4.640 -0.000 0.000 0.238 31 D C -0.421 175.663 176.300 -0.360 0.000 1.054 31 D CA 0.727 54.650 54.000 -0.128 0.000 0.896 31 D CB 0.779 41.465 40.800 -0.189 0.000 1.118 31 D HN 0.279 nan 8.370 nan 0.000 0.497 32 Y N 0.144 120.558 120.300 0.188 0.000 2.462 32 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 32 Y C 0.649 176.668 175.900 0.198 0.000 0.976 32 Y CA -0.966 57.242 58.100 0.181 0.000 1.044 32 Y CB 2.621 41.173 38.460 0.153 0.000 1.230 32 Y HN -0.228 nan 8.280 nan 0.000 0.455 33 G N 1.370 110.361 108.800 0.317 0.000 2.605 33 G HA2 0.598 4.558 3.960 -0.000 0.000 0.296 33 G HA3 0.598 4.558 3.960 -0.000 0.000 0.296 33 G C -2.355 172.657 174.900 0.188 0.000 1.304 33 G CA -0.843 44.399 45.100 0.237 0.000 0.941 33 G HN 0.444 nan 8.290 nan 0.000 0.475 34 L N 1.601 122.919 121.223 0.157 0.000 2.295 34 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 34 L C -0.359 176.505 176.870 -0.010 0.000 1.018 34 L CA -0.899 54.002 54.840 0.102 0.000 0.841 34 L CB 1.344 43.522 42.059 0.198 0.000 1.218 34 L HN 0.334 nan 8.230 nan 0.000 0.424 35 V N 5.818 125.720 119.914 -0.019 0.000 2.394 35 V HA 0.790 4.910 4.120 -0.000 0.000 0.282 35 V C 0.442 176.498 176.094 -0.063 0.000 1.031 35 V CA -0.377 61.885 62.300 -0.063 0.000 0.881 35 V CB 1.500 33.286 31.823 -0.060 0.000 0.982 35 V HN 0.957 nan 8.190 nan 0.000 0.451 36 A N 6.437 129.204 122.820 -0.088 0.000 2.488 36 A HA 0.427 4.747 4.320 -0.000 0.000 0.249 36 A C 0.680 178.234 177.584 -0.051 0.000 1.083 36 A CA 0.007 52.001 52.037 -0.073 0.000 0.768 36 A CB 0.239 19.188 19.000 -0.085 0.000 1.017 36 A HN 1.001 nan 8.150 nan 0.000 0.496 37 L N 0.978 122.178 121.223 -0.038 0.000 2.575 37 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 37 L C 0.570 177.425 176.870 -0.026 0.000 1.075 37 L CA 0.507 55.330 54.840 -0.029 0.000 0.867 37 L CB -0.022 42.024 42.059 -0.022 0.000 1.097 37 L HN 0.752 nan 8.230 nan 0.000 0.485 38 E N 0.946 121.130 120.200 -0.027 0.000 2.244 38 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 38 E C -2.469 174.117 176.600 -0.023 0.000 0.914 38 E CA -2.163 54.222 56.400 -0.024 0.000 0.794 38 E CB 1.642 31.327 29.700 -0.024 0.000 1.210 38 E HN -0.139 nan 8.360 nan 0.000 0.414 39 P HA 0.405 nan 4.420 nan 0.000 0.282 39 P C -1.214 176.079 177.300 -0.011 0.000 1.249 39 P CA -0.174 62.919 63.100 -0.011 0.000 0.806 39 P CB 1.403 33.095 31.700 -0.013 0.000 0.984 40 A N 1.637 124.475 122.820 0.030 0.000 2.490 40 A HA 0.494 4.814 4.320 -0.000 0.000 0.292 40 A C -2.141 175.574 177.584 0.219 0.000 1.047 40 A CA -0.690 51.374 52.037 0.046 0.000 0.632 40 A CB 0.398 19.409 19.000 0.017 0.000 1.323 40 A HN 0.349 nan 8.150 nan 0.000 0.448 41 W N 0.710 121.977 121.300 -0.054 0.000 2.291 41 W HA 0.630 5.290 4.660 -0.000 0.000 0.312 41 W C -0.910 175.555 176.519 -0.090 0.000 1.061 41 W CA -1.113 56.190 57.345 -0.069 0.000 1.296 41 W CB 1.067 30.476 29.460 -0.084 0.000 1.223 41 W HN 0.355 nan 8.180 nan 0.000 0.421 42 I N 3.516 124.145 120.570 0.097 0.000 2.304 42 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 42 I C 1.087 177.191 176.117 -0.021 0.000 1.018 42 I CA -0.690 60.627 61.300 0.028 0.000 1.260 42 I CB 0.586 38.592 38.000 0.009 0.000 1.390 42 I HN 0.283 nan 8.210 nan 0.000 0.475 43 T N 2.661 117.193 114.554 -0.036 0.000 2.918 43 T HA 0.370 4.720 4.350 -0.000 0.000 0.302 43 T C 1.369 176.045 174.700 -0.039 0.000 1.045 43 T CA -0.188 61.870 62.100 -0.071 0.000 1.114 43 T CB 1.189 70.003 68.868 -0.091 0.000 0.965 43 T HN 0.642 nan 8.240 nan 0.000 0.540 44 A N 2.376 125.168 122.820 -0.046 0.000 2.024 44 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 44 A C 2.454 180.032 177.584 -0.011 0.000 1.164 44 A CA 1.355 53.368 52.037 -0.040 0.000 0.643 44 A CB -0.690 18.277 19.000 -0.055 0.000 0.806 44 A HN 0.926 nan 8.150 nan 0.000 0.451 45 Q N -0.120 119.675 119.800 -0.008 0.000 2.364 45 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 45 Q C 1.554 177.558 176.000 0.006 0.000 0.970 45 Q CA 1.439 57.242 55.803 -0.000 0.000 0.888 45 Q CB -0.444 28.293 28.738 -0.001 0.000 0.951 45 Q HN 0.870 nan 8.270 nan 0.000 0.469 46 Q N 0.399 120.207 119.800 0.014 0.000 2.200 46 Q HA 0.125 4.465 4.340 -0.000 0.000 0.197 46 Q C 2.346 178.387 176.000 0.067 0.000 0.953 46 Q CA 0.364 56.187 55.803 0.034 0.000 0.851 46 Q CB 0.093 28.853 28.738 0.037 0.000 0.938 46 Q HN 0.256 nan 8.270 nan 0.000 0.488 47 I N 1.349 121.973 120.570 0.089 0.000 2.113 47 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 47 I C 2.513 178.674 176.117 0.072 0.000 1.064 47 I CA 1.418 62.818 61.300 0.167 0.000 1.320 47 I CB -0.246 37.835 38.000 0.135 0.000 1.028 47 I HN 0.252 nan 8.210 nan 0.000 0.406 48 E N 1.430 121.648 120.200 0.029 0.000 2.021 48 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 48 E C 2.120 178.701 176.600 -0.030 0.000 1.015 48 E CA 2.128 58.526 56.400 -0.004 0.000 0.824 48 E CB -0.517 29.181 29.700 -0.002 0.000 0.762 48 E HN 0.395 nan 8.360 nan 0.000 0.454 49 A N 0.963 123.773 122.820 -0.017 0.000 1.903 49 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 49 A C 2.498 180.049 177.584 -0.055 0.000 1.191 49 A CA 3.192 55.213 52.037 -0.027 0.000 0.638 49 A CB -1.349 17.647 19.000 -0.007 0.000 0.823 49 A HN 0.454 nan 8.150 nan 0.000 0.451 50 A N -0.771 122.016 122.820 -0.056 0.000 1.877 50 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 50 A C 2.264 179.694 177.584 -0.256 0.000 1.186 50 A CA 1.837 53.800 52.037 -0.123 0.000 0.620 50 A CB -0.564 18.393 19.000 -0.071 0.000 0.822 50 A HN 0.580 nan 8.150 nan 0.000 0.443 51 R N -0.399 119.931 120.500 -0.283 0.000 2.088 51 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 51 R C 2.041 178.220 176.300 -0.201 0.000 1.136 51 R CA 2.168 58.093 56.100 -0.293 0.000 0.926 51 R CB -0.710 29.476 30.300 -0.190 0.000 0.837 51 R HN 0.278 nan 8.270 nan 0.000 0.429 52 V N 1.368 121.204 119.914 -0.131 0.000 2.317 52 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 52 V C 2.529 178.547 176.094 -0.126 0.000 1.065 52 V CA 2.055 64.293 62.300 -0.103 0.000 1.049 52 V CB -0.928 30.855 31.823 -0.066 0.000 0.651 52 V HN 0.621 nan 8.190 nan 0.000 0.450 53 A N -0.952 121.789 122.820 -0.131 0.000 1.948 53 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 53 A C 2.229 179.696 177.584 -0.195 0.000 1.177 53 A CA 2.471 54.431 52.037 -0.128 0.000 0.636 53 A CB -0.434 18.502 19.000 -0.107 0.000 0.815 53 A HN 0.537 nan 8.150 nan 0.000 0.449 54 M N -0.800 118.623 119.600 -0.295 0.000 2.081 54 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 54 M C 2.370 178.253 176.300 -0.695 0.000 1.075 54 M CA 1.781 56.769 55.300 -0.520 0.000 1.133 54 M CB -0.632 31.670 32.600 -0.497 0.000 1.330 54 M HN 0.453 nan 8.290 nan 0.000 0.414 55 V N 0.166 119.845 119.914 -0.390 0.000 2.324 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 55 V C 2.364 178.368 176.094 -0.151 0.000 1.060 55 V CA 1.738 63.921 62.300 -0.194 0.000 1.042 55 V CB -0.734 31.053 31.823 -0.060 0.000 0.650 55 V HN 0.393 nan 8.190 nan 0.000 0.450 56 R N -0.380 120.035 120.500 -0.142 0.000 2.083 56 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 56 R C 2.388 178.638 176.300 -0.084 0.000 1.137 56 R CA 2.110 58.160 56.100 -0.084 0.000 0.951 56 R CB -1.620 28.640 30.300 -0.066 0.000 0.851 56 R HN 0.883 nan 8.270 nan 0.000 0.434 57 H N 0.667 119.597 119.070 -0.233 0.000 2.253 57 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 57 H C 0.239 175.526 175.328 -0.069 0.000 1.067 57 H CA 1.836 57.770 56.048 -0.189 0.000 1.245 57 H CB -0.114 29.476 29.762 -0.287 0.000 1.364 57 H HN 0.118 nan 8.280 nan 0.000 0.494 58 F N 2.280 122.157 119.950 -0.121 0.000 2.759 58 F HA 0.340 4.867 4.527 -0.000 0.000 0.322 58 F C -0.061 175.688 175.800 -0.084 0.000 1.199 58 F CA -1.415 56.484 58.000 -0.169 0.000 1.272 58 F CB -0.994 37.987 39.000 -0.033 0.000 1.467 58 F HN -0.050 nan 8.300 nan 0.000 0.561 59 R N 0.224 120.785 120.500 0.102 0.000 2.587 59 R HA 0.041 4.381 4.340 -0.000 0.000 0.268 59 R C 0.218 176.574 176.300 0.093 0.000 0.978 59 R CA -0.298 55.849 56.100 0.077 0.000 1.097 59 R CB -0.385 29.921 30.300 0.010 0.000 0.917 59 R HN 0.577 nan 8.270 nan 0.000 0.414 60 R N 0.751 121.298 120.500 0.079 0.000 2.728 60 R HA -0.194 4.146 4.340 -0.000 0.000 0.283 60 R C 0.201 176.522 176.300 0.034 0.000 0.956 60 R CA 0.913 57.040 56.100 0.045 0.000 0.785 60 R CB -1.794 28.517 30.300 0.018 0.000 2.035 60 R HN 1.039 nan 8.270 nan 0.000 0.510 61 G N 0.078 108.894 108.800 0.028 0.000 2.604 61 G HA2 0.594 4.554 3.960 -0.000 0.000 0.242 61 G HA3 0.594 4.554 3.960 -0.000 0.000 0.242 61 G C 0.300 175.097 174.900 -0.171 0.000 1.208 61 G CA -0.307 44.733 45.100 -0.099 0.000 0.912 61 G HN 0.524 nan 8.290 nan 0.000 0.502 62 G N -0.577 107.986 108.800 -0.395 0.000 2.347 62 G HA2 0.332 4.292 3.960 -0.000 0.000 0.426 62 G HA3 0.332 4.292 3.960 -0.000 0.000 0.426 62 G C 0.112 174.915 174.900 -0.162 0.000 1.302 62 G CA 0.565 45.478 45.100 -0.311 0.000 1.226 62 G HN 0.591 nan 8.290 nan 0.000 0.684 63 K N -1.065 119.248 120.400 -0.145 0.000 2.259 63 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 63 K C -0.789 175.681 176.600 -0.218 0.000 0.942 63 K CA -0.681 55.495 56.287 -0.184 0.000 0.816 63 K CB 1.212 33.548 32.500 -0.273 0.000 1.155 63 K HN 0.342 nan 8.250 nan 0.000 0.428 64 I N 3.245 123.663 120.570 -0.254 0.000 2.530 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.297 64 I C -1.052 174.852 176.117 -0.354 0.000 1.011 64 I CA -0.946 60.245 61.300 -0.182 0.000 1.107 64 I CB 1.288 39.262 38.000 -0.042 0.000 1.285 64 I HN 0.446 nan 8.210 nan 0.000 0.436 65 F N 5.915 125.927 119.950 0.104 0.000 2.427 65 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 65 F C 0.262 176.135 175.800 0.122 0.000 1.125 65 F CA -0.899 57.133 58.000 0.053 0.000 0.989 65 F CB 1.373 40.358 39.000 -0.024 0.000 1.165 65 F HN 0.204 nan 8.300 nan 0.000 0.442 66 I N 0.938 121.683 120.570 0.291 0.000 2.291 66 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 66 I C 0.829 177.061 176.117 0.191 0.000 1.050 66 I CA -0.705 60.814 61.300 0.366 0.000 1.245 66 I CB 1.274 39.447 38.000 0.288 0.000 1.405 66 I HN 0.519 nan 8.210 nan 0.000 0.478 67 R N 5.307 125.874 120.500 0.111 0.000 2.299 67 R HA 0.342 4.682 4.340 -0.000 0.000 0.197 67 R C 0.317 176.589 176.300 -0.045 0.000 0.971 67 R CA 0.565 56.630 56.100 -0.058 0.000 1.030 67 R CB -0.196 30.031 30.300 -0.122 0.000 0.932 67 R HN 0.889 nan 8.270 nan 0.000 0.477 68 I N -4.344 116.230 120.570 0.008 0.000 2.957 68 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 68 I C -1.200 175.022 176.117 0.175 0.000 1.063 68 I CA -1.343 59.976 61.300 0.032 0.000 1.033 68 I CB 2.071 40.038 38.000 -0.055 0.000 1.230 68 I HN -0.216 nan 8.210 nan 0.000 0.447 69 F N 4.267 124.202 119.950 -0.025 0.000 2.588 69 F HA 0.557 5.084 4.527 -0.000 0.000 0.318 69 F C -2.677 173.112 175.800 -0.018 0.000 1.155 69 F CA -2.068 55.924 58.000 -0.013 0.000 0.967 69 F CB 2.511 41.500 39.000 -0.018 0.000 1.236 69 F HN 0.281 nan 8.300 nan 0.000 0.455 70 P HA 0.154 nan 4.420 nan 0.000 0.268 70 P C -0.594 176.423 177.300 -0.473 0.000 1.485 70 P CA 0.159 62.991 63.100 -0.446 0.000 1.102 70 P CB 0.490 31.982 31.700 -0.346 0.000 1.501 71 D N 1.893 122.206 120.400 -0.146 0.000 2.441 71 D HA 0.025 4.665 4.640 -0.000 0.000 0.210 71 D C 0.266 176.633 176.300 0.111 0.000 1.102 71 D CA -0.013 54.007 54.000 0.034 0.000 0.840 71 D CB 0.419 41.332 40.800 0.188 0.000 0.990 71 D HN 0.251 nan 8.370 nan 0.000 0.505 72 K N 1.504 121.908 120.400 0.007 0.000 2.227 72 K HA 0.375 4.695 4.320 -0.000 0.000 0.280 72 K C -2.795 173.731 176.600 -0.125 0.000 1.041 72 K CA -1.801 54.433 56.287 -0.088 0.000 0.905 72 K CB 1.545 33.867 32.500 -0.298 0.000 1.068 72 K HN -0.181 nan 8.250 nan 0.000 0.470 73 P HA 0.070 nan 4.420 nan 0.000 0.282 73 P C -1.660 175.472 177.300 -0.281 0.000 1.249 73 P CA -0.290 62.546 63.100 -0.441 0.000 0.806 73 P CB 0.386 31.901 31.700 -0.309 0.000 0.984 74 Y N 1.652 121.691 120.300 -0.436 0.000 2.328 74 Y HA 0.437 4.987 4.550 -0.000 0.000 0.337 74 Y C 0.006 175.811 175.900 -0.159 0.000 0.966 74 Y CA -0.166 57.794 58.100 -0.233 0.000 1.136 74 Y CB 1.031 39.393 38.460 -0.164 0.000 1.170 74 Y HN 0.221 nan 8.280 nan 0.000 0.470 75 T N 5.482 119.751 114.554 -0.475 0.000 2.943 75 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 75 T C -1.342 173.076 174.700 -0.470 0.000 1.015 75 T CA -0.703 61.185 62.100 -0.353 0.000 1.042 75 T CB 0.801 69.537 68.868 -0.220 0.000 1.055 75 T HN 0.528 nan 8.240 nan 0.000 0.500 76 K N 2.183 122.433 120.400 -0.250 0.000 2.587 76 K HA 0.309 4.629 4.320 -0.000 0.000 0.256 76 K C -0.881 175.663 176.600 -0.094 0.000 0.974 76 K CA -0.513 55.666 56.287 -0.180 0.000 0.855 76 K CB 0.931 33.363 32.500 -0.114 0.000 1.292 76 K HN 0.384 nan 8.250 nan 0.000 0.444 77 K N 3.465 123.820 120.400 -0.075 0.000 2.187 77 K HA 0.249 4.569 4.320 -0.000 0.000 0.247 77 K C -2.067 174.516 176.600 -0.029 0.000 1.019 77 K CA -1.465 54.794 56.287 -0.046 0.000 0.893 77 K CB 0.171 32.648 32.500 -0.039 0.000 1.025 77 K HN 0.449 nan 8.250 nan 0.000 0.500 78 P HA 0.095 nan 4.420 nan 0.000 0.277 78 P C -0.528 176.767 177.300 -0.008 0.000 1.276 78 P CA -0.316 62.777 63.100 -0.011 0.000 0.788 78 P CB 0.461 32.156 31.700 -0.009 0.000 1.114 79 L N 0.434 121.655 121.223 -0.003 0.000 2.399 79 L HA 0.160 4.500 4.340 -0.000 0.000 0.266 79 L C 0.924 177.793 176.870 -0.003 0.000 1.114 79 L CA -0.103 54.736 54.840 -0.001 0.000 0.804 79 L CB 0.027 42.087 42.059 0.002 0.000 1.146 79 L HN 0.597 nan 8.230 nan 0.000 0.451 80 E N -0.993 119.206 120.200 -0.003 0.000 2.883 80 E HA -0.217 4.133 4.350 -0.000 0.000 0.271 80 E C -0.463 176.135 176.600 -0.005 0.000 1.049 80 E CA 0.436 56.834 56.400 -0.003 0.000 0.817 80 E CB -1.570 28.129 29.700 -0.002 0.000 1.407 80 E HN 0.401 nan 8.360 nan 0.000 0.434 81 V N -2.133 117.778 119.914 -0.007 0.000 2.630 81 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 81 V C 0.618 176.706 176.094 -0.009 0.000 1.046 81 V CA -0.853 61.443 62.300 -0.008 0.000 0.934 81 V CB 1.919 33.736 31.823 -0.010 0.000 1.003 81 V HN 0.110 nan 8.190 nan 0.000 0.451 82 R N 3.136 123.631 120.500 -0.009 0.000 2.571 82 R HA 0.532 4.872 4.340 -0.000 0.000 0.259 82 R C 0.125 176.418 176.300 -0.011 0.000 1.226 82 R CA -0.942 55.153 56.100 -0.009 0.000 1.157 82 R CB 0.238 30.534 30.300 -0.008 0.000 1.220 82 R HN 0.650 nan 8.270 nan 0.000 0.605 83 M N 0.397 119.990 119.600 -0.011 0.000 2.198 83 M HA 0.182 4.662 4.480 -0.000 0.000 0.315 83 M C 0.943 177.236 176.300 -0.012 0.000 1.134 83 M CA 0.503 55.795 55.300 -0.013 0.000 1.171 83 M CB -0.041 32.552 32.600 -0.013 0.000 1.413 83 M HN 0.862 nan 8.290 nan 0.000 0.467 84 G N 1.320 110.112 108.800 -0.014 0.000 2.741 84 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 84 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 84 G C -0.131 174.761 174.900 -0.012 0.000 1.364 84 G CA 0.046 45.138 45.100 -0.013 0.000 0.866 84 G HN 0.777 nan 8.290 nan 0.000 0.555 85 K N -1.679 118.715 120.400 -0.010 0.000 3.338 85 K HA 0.218 4.538 4.320 -0.000 0.000 0.292 85 K C 1.284 177.878 176.600 -0.010 0.000 1.268 85 K CA 2.586 58.868 56.287 -0.009 0.000 0.853 85 K CB -1.492 31.003 32.500 -0.009 0.000 1.342 85 K HN 2.842 nan 8.250 nan 0.000 0.501 86 G N -0.438 108.355 108.800 -0.012 0.000 2.619 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 86 G C -0.869 174.019 174.900 -0.019 0.000 1.256 86 G CA -0.391 44.701 45.100 -0.013 0.000 0.826 86 G HN 0.257 nan 8.290 nan 0.000 0.619 87 K N 0.301 120.688 120.400 -0.021 0.000 2.295 87 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 87 K C 1.512 178.089 176.600 -0.039 0.000 1.011 87 K CA 0.377 56.645 56.287 -0.032 0.000 0.953 87 K CB 0.234 32.716 32.500 -0.031 0.000 0.956 87 K HN 1.166 nan 8.250 nan 0.000 0.477 88 G N 2.520 111.286 108.800 -0.056 0.000 2.593 88 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.279 88 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.279 88 G C -0.610 174.253 174.900 -0.062 0.000 1.329 88 G CA -0.456 44.606 45.100 -0.064 0.000 1.036 88 G HN 0.828 nan 8.290 nan 0.000 0.555 89 N N -2.055 116.607 118.700 -0.063 0.000 2.430 89 N HA 0.420 5.160 4.740 -0.000 0.000 0.298 89 N C -0.553 174.909 175.510 -0.080 0.000 1.130 89 N CA -0.881 52.137 53.050 -0.053 0.000 0.894 89 N CB 2.304 40.772 38.487 -0.031 0.000 1.209 89 N HN 0.226 nan 8.380 nan 0.000 0.503 90 V N 2.031 121.897 119.914 -0.080 0.000 2.479 90 V HA -0.001 4.119 4.120 -0.000 0.000 0.281 90 V C 0.908 176.950 176.094 -0.088 0.000 1.031 90 V CA 0.414 62.635 62.300 -0.131 0.000 1.038 90 V CB 0.710 32.431 31.823 -0.169 0.000 0.981 90 V HN 0.753 nan 8.190 nan 0.000 0.478 91 E N 3.005 123.168 120.200 -0.062 0.000 2.452 91 E HA 0.309 4.659 4.350 -0.000 0.000 0.197 91 E C 0.837 177.456 176.600 0.031 0.000 1.022 91 E CA 0.773 57.189 56.400 0.027 0.000 0.890 91 E CB 1.294 31.066 29.700 0.120 0.000 0.918 91 E HN 0.929 nan 8.360 nan 0.000 0.496 92 G N -0.367 108.385 108.800 -0.081 0.000 2.336 92 G HA2 0.308 4.268 3.960 -0.000 0.000 0.286 92 G HA3 0.308 4.268 3.960 -0.000 0.000 0.286 92 G C -1.894 172.752 174.900 -0.423 0.000 1.269 92 G CA -0.912 44.145 45.100 -0.071 0.000 0.873 92 G HN -0.021 nan 8.290 nan 0.000 0.494 93 Y N -1.117 119.143 120.300 -0.067 0.000 2.576 93 Y HA 0.747 5.297 4.550 -0.000 0.000 0.346 93 Y C 0.332 176.114 175.900 -0.197 0.000 1.018 93 Y CA -0.700 57.319 58.100 -0.136 0.000 1.050 93 Y CB 2.454 40.808 38.460 -0.178 0.000 1.280 93 Y HN 0.886 nan 8.280 nan 0.000 0.474 94 V N -1.012 118.818 119.914 -0.140 0.000 3.049 94 V HA 1.019 5.139 4.120 -0.000 0.000 0.309 94 V C -1.030 174.929 176.094 -0.225 0.000 1.148 94 V CA -1.252 60.923 62.300 -0.208 0.000 0.990 94 V CB 1.528 33.165 31.823 -0.309 0.000 1.039 94 V HN 1.021 nan 8.190 nan 0.000 0.430 95 A N 2.835 125.560 122.820 -0.158 0.000 2.292 95 A HA 0.827 5.147 4.320 -0.000 0.000 0.319 95 A C -0.318 177.216 177.584 -0.082 0.000 1.206 95 A CA -0.691 51.276 52.037 -0.117 0.000 0.835 95 A CB 1.325 20.281 19.000 -0.073 0.000 1.164 95 A HN 1.445 nan 8.150 nan 0.000 0.505 96 V N 3.072 122.946 119.914 -0.067 0.000 2.488 96 V HA 0.347 4.467 4.120 -0.000 0.000 0.277 96 V C 0.019 176.140 176.094 0.045 0.000 1.046 96 V CA -0.182 62.147 62.300 0.049 0.000 0.986 96 V CB 0.998 32.866 31.823 0.076 0.000 0.989 96 V HN 0.590 nan 8.190 nan 0.000 0.475 97 V N 5.622 125.577 119.914 0.069 0.000 2.604 97 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 97 V C -0.012 176.091 176.094 0.015 0.000 1.043 97 V CA -0.922 61.383 62.300 0.009 0.000 0.888 97 V CB 1.866 33.673 31.823 -0.026 0.000 0.995 97 V HN 0.864 nan 8.190 nan 0.000 0.429 98 K N 3.747 124.140 120.400 -0.011 0.000 2.306 98 K HA 0.578 4.898 4.320 -0.000 0.000 0.236 98 K C -2.822 173.758 176.600 -0.033 0.000 1.013 98 K CA -2.113 54.166 56.287 -0.013 0.000 0.857 98 K CB 1.827 34.321 32.500 -0.009 0.000 1.214 98 K HN 0.326 nan 8.250 nan 0.000 0.449 99 P HA 0.015 nan 4.420 nan 0.000 0.267 99 P C 0.277 177.550 177.300 -0.045 0.000 1.209 99 P CA 0.867 63.946 63.100 -0.035 0.000 0.763 99 P CB 0.504 32.188 31.700 -0.026 0.000 0.816 100 G N 2.491 111.257 108.800 -0.057 0.000 2.238 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 100 G C 0.379 175.219 174.900 -0.100 0.000 0.996 100 G CA -0.486 44.571 45.100 -0.071 0.000 0.632 100 G HN 0.641 nan 8.290 nan 0.000 0.503 101 R N 1.054 121.493 120.500 -0.101 0.000 2.489 101 R HA 0.473 4.813 4.340 -0.000 0.000 0.287 101 R C 0.279 176.494 176.300 -0.142 0.000 1.053 101 R CA 0.123 56.147 56.100 -0.126 0.000 1.036 101 R CB 0.660 30.890 30.300 -0.117 0.000 0.966 101 R HN 0.194 nan 8.270 nan 0.000 0.432 102 V N 8.173 127.996 119.914 -0.153 0.000 2.353 102 V HA 0.066 4.186 4.120 -0.000 0.000 0.264 102 V C 1.168 177.152 176.094 -0.182 0.000 1.049 102 V CA -0.044 62.174 62.300 -0.135 0.000 0.896 102 V CB 0.776 32.539 31.823 -0.101 0.000 1.025 102 V HN 0.937 nan 8.190 nan 0.000 0.475 103 M N 3.947 123.374 119.600 -0.288 0.000 2.193 103 M HA 0.213 4.693 4.480 -0.000 0.000 0.265 103 M C 0.064 175.998 176.300 -0.610 0.000 1.071 103 M CA 1.912 56.869 55.300 -0.572 0.000 1.140 103 M CB 0.143 32.192 32.600 -0.918 0.000 1.369 103 M HN 0.457 nan 8.290 nan 0.000 0.423 104 F N -0.752 119.218 119.950 0.034 0.000 2.640 104 F HA 0.540 5.067 4.527 -0.000 0.000 0.324 104 F C -0.375 175.500 175.800 0.125 0.000 1.077 104 F CA -1.198 56.847 58.000 0.075 0.000 0.965 104 F CB 1.780 40.824 39.000 0.074 0.000 1.351 104 F HN -0.181 nan 8.300 nan 0.000 0.487 105 E N 0.389 120.854 120.200 0.441 0.000 2.392 105 E HA 0.641 4.991 4.350 -0.000 0.000 0.279 105 E C -1.777 175.094 176.600 0.450 0.000 0.964 105 E CA -0.923 55.733 56.400 0.426 0.000 0.777 105 E CB 3.457 33.413 29.700 0.427 0.000 1.249 105 E HN 0.416 nan 8.360 nan 0.000 0.449 106 V N -1.473 118.691 119.914 0.417 0.000 3.007 106 V HA 1.036 5.156 4.120 -0.000 0.000 0.311 106 V C -0.921 175.359 176.094 0.310 0.000 1.120 106 V CA -0.755 61.743 62.300 0.329 0.000 0.980 106 V CB 1.541 33.571 31.823 0.344 0.000 1.033 106 V HN 0.799 nan 8.190 nan 0.000 0.429 107 A N 1.045 123.970 122.820 0.175 0.000 2.606 107 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 107 A C 0.570 178.167 177.584 0.022 0.000 1.082 107 A CA -0.170 51.957 52.037 0.151 0.000 0.685 107 A CB 1.194 20.337 19.000 0.239 0.000 1.284 107 A HN 2.772 nan 8.150 nan 0.000 0.408 108 G N -0.848 107.970 108.800 0.030 0.000 2.273 108 G HA2 0.108 4.068 3.960 -0.000 0.000 0.280 108 G HA3 0.108 4.068 3.960 -0.000 0.000 0.280 108 G C -0.121 174.719 174.900 -0.100 0.000 1.047 108 G CA 0.543 45.627 45.100 -0.026 0.000 0.869 108 G HN 1.696 nan 8.290 nan 0.000 0.502 109 V N -0.138 119.733 119.914 -0.071 0.000 2.888 109 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 109 V C 0.828 176.917 176.094 -0.008 0.000 1.114 109 V CA -0.325 61.888 62.300 -0.144 0.000 0.940 109 V CB 1.988 33.603 31.823 -0.347 0.000 1.021 109 V HN 0.957 nan 8.190 nan 0.000 0.426 110 T N -0.107 114.435 114.554 -0.020 0.000 2.906 110 T HA 0.039 4.389 4.350 -0.000 0.000 0.320 110 T C 1.056 175.753 174.700 -0.005 0.000 1.088 110 T CA 0.741 62.852 62.100 0.019 0.000 1.120 110 T CB 0.748 69.622 68.868 0.011 0.000 1.000 110 T HN 0.921 nan 8.240 nan 0.000 0.550 111 E N 0.730 120.929 120.200 -0.002 0.000 2.204 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 111 E C 1.837 178.335 176.600 -0.170 0.000 0.990 111 E CA 1.370 57.673 56.400 -0.161 0.000 0.821 111 E CB -0.004 29.690 29.700 -0.010 0.000 0.750 111 E HN 0.909 nan 8.360 nan 0.000 0.477 112 E N 0.297 120.467 120.200 -0.050 0.000 2.016 112 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 112 E C 2.143 178.757 176.600 0.024 0.000 0.985 112 E CA 1.078 57.470 56.400 -0.013 0.000 0.802 112 E CB -0.013 29.703 29.700 0.026 0.000 0.762 112 E HN 0.316 nan 8.360 nan 0.000 0.448 113 Q N 0.220 120.074 119.800 0.089 0.000 2.112 113 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 113 Q C 2.220 178.352 176.000 0.221 0.000 0.987 113 Q CA 1.548 57.506 55.803 0.258 0.000 0.858 113 Q CB -0.281 28.591 28.738 0.223 0.000 0.905 113 Q HN 0.364 nan 8.270 nan 0.000 0.420 114 A N 1.071 123.908 122.820 0.028 0.000 1.851 114 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 114 A C 2.082 179.615 177.584 -0.085 0.000 1.195 114 A CA 1.664 53.678 52.037 -0.039 0.000 0.622 114 A CB -0.494 18.246 19.000 -0.433 0.000 0.831 114 A HN 0.229 nan 8.150 nan 0.000 0.444 115 M N -1.034 118.454 119.600 -0.188 0.000 2.200 115 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 115 M C 2.066 178.309 176.300 -0.095 0.000 1.074 115 M CA 2.148 57.374 55.300 -0.123 0.000 1.098 115 M CB -1.700 30.834 32.600 -0.111 0.000 1.268 115 M HN 0.531 nan 8.290 nan 0.000 0.432 116 E N 0.467 120.606 120.200 -0.101 0.000 2.136 116 E HA -0.209 4.141 4.350 -0.000 0.000 0.208 116 E C 1.843 178.221 176.600 -0.370 0.000 1.035 116 E CA 2.412 58.697 56.400 -0.192 0.000 0.838 116 E CB -0.514 29.092 29.700 -0.157 0.000 0.748 116 E HN 0.445 nan 8.360 nan 0.000 0.459 117 A N 0.482 123.081 122.820 -0.369 0.000 1.842 117 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 117 A C 2.486 179.951 177.584 -0.198 0.000 1.206 117 A CA 2.102 53.926 52.037 -0.355 0.000 0.630 117 A CB -1.144 17.844 19.000 -0.019 0.000 0.839 117 A HN 0.359 nan 8.150 nan 0.000 0.447 118 L N -1.122 120.060 121.223 -0.068 0.000 2.127 118 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 118 L C 2.780 179.628 176.870 -0.037 0.000 1.089 118 L CA 1.672 56.508 54.840 -0.006 0.000 0.757 118 L CB -0.567 41.535 42.059 0.071 0.000 0.899 118 L HN 0.490 nan 8.230 nan 0.000 0.434 119 R N 0.567 121.025 120.500 -0.070 0.000 2.096 119 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 119 R C 2.206 178.480 176.300 -0.043 0.000 1.127 119 R CA 1.252 57.309 56.100 -0.073 0.000 0.968 119 R CB 0.048 30.321 30.300 -0.045 0.000 0.861 119 R HN 0.261 nan 8.270 nan 0.000 0.440 120 I N 0.627 121.172 120.570 -0.042 0.000 2.353 120 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 120 I C 2.446 178.572 176.117 0.015 0.000 1.119 120 I CA 1.175 62.488 61.300 0.022 0.000 1.417 120 I CB -1.443 36.508 38.000 -0.081 0.000 1.078 120 I HN 0.201 nan 8.210 nan 0.000 0.421 121 A N 1.032 123.826 122.820 -0.043 0.000 2.015 121 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 121 A C 2.409 180.025 177.584 0.053 0.000 1.163 121 A CA 1.609 53.633 52.037 -0.022 0.000 0.646 121 A CB -1.143 17.810 19.000 -0.078 0.000 0.806 121 A HN 0.437 nan 8.150 nan 0.000 0.448 122 G N -2.320 106.483 108.800 0.005 0.000 2.572 122 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 122 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 122 G C 1.265 176.118 174.900 -0.079 0.000 1.133 122 G CA 0.578 45.656 45.100 -0.038 0.000 0.791 122 G HN 0.638 nan 8.290 nan 0.000 0.538 123 H N 0.232 119.308 119.070 0.010 0.000 2.556 123 H HA 0.146 4.702 4.556 -0.000 0.000 0.268 123 H C 1.421 176.751 175.328 0.004 0.000 0.996 123 H CA 0.644 56.692 56.048 0.001 0.000 1.157 123 H CB 0.614 30.369 29.762 -0.013 0.000 1.355 123 H HN 0.243 nan 8.280 nan 0.000 0.597 124 K N 0.254 120.719 120.400 0.108 0.000 2.373 124 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 124 K C 0.460 177.100 176.600 0.066 0.000 1.054 124 K CA 0.008 56.339 56.287 0.074 0.000 1.065 124 K CB 1.363 33.894 32.500 0.051 0.000 0.886 124 K HN 0.154 nan 8.250 nan 0.000 0.546 125 L N 3.645 124.907 121.223 0.066 0.000 2.307 125 L HA 0.246 4.586 4.340 -0.000 0.000 0.282 125 L C -1.202 175.685 176.870 0.030 0.000 1.051 125 L CA -1.703 53.168 54.840 0.053 0.000 0.804 125 L CB 1.204 43.297 42.059 0.058 0.000 1.197 125 L HN -0.179 nan 8.230 nan 0.000 0.431 126 P HA -0.074 nan 4.420 nan 0.000 0.236 126 P C 0.027 177.327 177.300 0.001 0.000 1.172 126 P CA 1.046 64.152 63.100 0.010 0.000 0.759 126 P CB 0.024 31.727 31.700 0.006 0.000 0.843 127 I N -4.498 116.071 120.570 -0.002 0.000 3.580 127 I HA 0.556 4.726 4.170 -0.000 0.000 0.296 127 I C -0.634 175.472 176.117 -0.019 0.000 1.146 127 I CA -1.840 59.452 61.300 -0.013 0.000 1.051 127 I CB 1.630 39.618 38.000 -0.019 0.000 1.364 127 I HN -0.458 nan 8.210 nan 0.000 0.482 128 K N 0.934 121.319 120.400 -0.024 0.000 2.138 128 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 128 K C -0.632 175.947 176.600 -0.034 0.000 0.965 128 K CA -0.524 55.745 56.287 -0.031 0.000 0.868 128 K CB 2.007 34.493 32.500 -0.023 0.000 1.083 128 K HN 0.849 nan 8.250 nan 0.000 0.443 129 T N -1.120 113.410 114.554 -0.041 0.000 2.773 129 T HA 0.562 4.912 4.350 -0.000 0.000 0.278 129 T C -0.940 173.748 174.700 -0.020 0.000 1.011 129 T CA -0.947 61.134 62.100 -0.032 0.000 1.014 129 T CB 1.890 70.742 68.868 -0.026 0.000 1.293 129 T HN 0.502 nan 8.240 nan 0.000 0.554 130 K N 0.103 120.500 120.400 -0.004 0.000 2.542 130 K HA 0.608 4.928 4.320 -0.000 0.000 0.259 130 K C -1.677 174.947 176.600 0.041 0.000 0.932 130 K CA -0.905 55.391 56.287 0.015 0.000 0.820 130 K CB 1.926 34.435 32.500 0.015 0.000 1.345 130 K HN 0.729 nan 8.250 nan 0.000 0.432 131 I N 3.949 124.556 120.570 0.063 0.000 2.460 131 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 131 I C 0.102 176.310 176.117 0.152 0.000 0.989 131 I CA -1.135 60.230 61.300 0.108 0.000 1.173 131 I CB 1.632 39.688 38.000 0.093 0.000 1.338 131 I HN 0.431 nan 8.210 nan 0.000 0.456 132 V N 2.865 122.906 119.914 0.213 0.000 3.158 132 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 132 V C -0.060 176.239 176.094 0.342 0.000 1.181 132 V CA -0.655 61.804 62.300 0.266 0.000 1.054 132 V CB 2.300 34.264 31.823 0.234 0.000 1.085 132 V HN 0.879 nan 8.190 nan 0.000 0.446 133 R N -0.190 120.497 120.500 0.311 0.000 1.747 133 R HA 0.640 4.980 4.340 -0.000 0.000 0.136 133 R C -0.244 176.074 176.300 0.030 0.000 2.116 133 R CA -0.514 55.641 56.100 0.091 0.000 1.739 133 R CB 0.594 30.911 30.300 0.030 0.000 1.333 133 R HN 0.801 nan 8.270 nan 0.000 0.480 134 R N -0.195 120.185 120.500 -0.199 0.000 4.920 134 R HA 0.043 4.383 4.340 -0.000 0.000 0.241 134 R C -1.647 174.333 176.300 -0.533 0.000 0.971 134 R CA 0.442 56.342 56.100 -0.334 0.000 1.351 134 R CB 1.131 31.354 30.300 -0.129 0.000 1.208 134 R HN 0.881 nan 8.270 nan 0.000 0.653 135 D N 0.524 120.515 120.400 -0.681 0.000 1.083 135 D HA -0.065 4.575 4.640 -0.000 0.000 0.827 135 D C 0.537 176.665 176.300 -0.287 0.000 0.597 135 D CA 0.396 54.140 54.000 -0.426 0.000 1.220 135 D CB -0.290 40.265 40.800 -0.408 0.000 1.950 135 D HN 0.371 nan 8.370 nan 0.000 0.370 136 A N 0.269 122.905 122.820 -0.307 0.000 2.288 136 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 136 A C 0.780 178.430 177.584 0.110 0.000 1.199 136 A CA -0.315 51.696 52.037 -0.044 0.000 0.891 136 A CB -0.639 18.388 19.000 0.044 0.000 0.923 136 A HN 0.346 nan 8.150 nan 0.000 0.500 137 Y N 1.186 121.463 120.300 -0.038 0.000 2.687 137 Y HA 0.055 4.605 4.550 -0.000 0.000 0.367 137 Y C -0.412 175.359 175.900 -0.215 0.000 1.119 137 Y CA -0.350 57.715 58.100 -0.058 0.000 1.459 137 Y CB -0.294 38.179 38.460 0.022 0.000 1.399 137 Y HN 0.259 nan 8.280 nan 0.000 0.481 138 D N 0.986 121.334 120.400 -0.088 0.000 2.441 138 D HA 0.073 4.713 4.640 -0.000 0.000 0.287 138 D C 0.017 176.202 176.300 -0.192 0.000 1.198 138 D CA -0.083 53.815 54.000 -0.169 0.000 0.894 138 D CB 1.030 41.762 40.800 -0.113 0.000 1.070 138 D HN 0.314 nan 8.370 nan 0.000 0.499 139 E N 0.616 120.610 120.200 -0.343 0.000 2.359 139 E HA 0.105 4.455 4.350 -0.000 0.000 0.187 139 E C 1.707 178.206 176.600 -0.169 0.000 1.081 139 E CA -0.152 56.104 56.400 -0.241 0.000 0.929 139 E CB 0.114 29.629 29.700 -0.309 0.000 1.086 139 E HN 0.464 nan 8.360 nan 0.000 0.462 140 A N 0.212 122.936 122.820 -0.161 0.000 1.927 140 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 140 A C 1.240 178.782 177.584 -0.070 0.000 1.185 140 A CA 1.693 53.663 52.037 -0.111 0.000 0.639 140 A CB 0.015 18.955 19.000 -0.100 0.000 0.820 140 A HN 0.353 nan 8.150 nan 0.000 0.451 141 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 141 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481