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 3aq3_1_A DATA FIRST_RESID 5 DATA SEQUENCE TWQVRDLRRI LRVSELRQHL RQARTDFRST LSQFVYFNRS VVNPNAYDDE DATA SEQUENCE YLLSDQRLTY VYVDEVTAQL CGLNRLLPSN SPAFGTVATA XPPWLLDPQE DATA SEQUENCE XNAILQQSCG QGGFVNYHHG PSTNSFFLAI LXSQLFIRIR TDVIRGQGYG DATA SEQUENCE WYARLGNYVE EXXXXXXXXX XXXXXXXXEE TREFQLSDLI HYPIVALGSC DATA SEQUENCE HLTR 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.832 174.700 0.220 0.000 1.109 5 T CA 0.000 62.199 62.100 0.164 0.000 1.349 5 T CB 0.000 68.950 68.868 0.137 0.000 0.612 6 W N 3.148 124.507 121.300 0.098 0.000 2.253 6 W HA 0.300 4.960 4.660 -0.000 0.000 0.322 6 W C -0.813 175.772 176.519 0.110 0.000 1.342 6 W CA -0.067 57.360 57.345 0.135 0.000 1.218 6 W CB 0.679 30.291 29.460 0.254 0.000 1.205 6 W HN 0.453 nan 8.180 nan 0.000 0.551 7 Q N 5.212 124.658 119.800 -0.590 0.000 2.314 7 Q HA 0.143 4.483 4.340 0.000 0.000 0.259 7 Q C -0.119 175.357 176.000 -0.873 0.000 0.951 7 Q CA -0.660 54.833 55.803 -0.517 0.000 0.909 7 Q CB 1.765 30.312 28.738 -0.317 0.000 1.236 7 Q HN 0.451 nan 8.270 nan 0.000 0.444 8 V N 4.096 123.781 119.914 -0.382 0.000 2.752 8 V HA -0.100 4.020 4.120 0.000 0.000 0.306 8 V C 0.083 176.078 176.094 -0.165 0.000 1.099 8 V CA 0.289 62.511 62.300 -0.130 0.000 1.240 8 V CB 0.242 32.089 31.823 0.040 0.000 0.887 8 V HN 0.563 nan 8.190 nan 0.000 0.499 9 R N 4.679 125.160 120.500 -0.031 0.000 2.210 9 R HA 0.252 4.592 4.340 0.000 0.000 0.338 9 R C -0.442 175.879 176.300 0.036 0.000 1.062 9 R CA -0.420 55.682 56.100 0.003 0.000 0.902 9 R CB 0.208 30.578 30.300 0.116 0.000 1.050 9 R HN 0.726 nan 8.270 nan 0.000 0.461 10 D N 4.234 124.637 120.400 0.004 0.000 2.393 10 D HA 0.082 4.722 4.640 0.000 0.000 0.232 10 D C 0.383 176.691 176.300 0.013 0.000 1.192 10 D CA -0.237 53.765 54.000 0.004 0.000 0.882 10 D CB 0.566 41.362 40.800 -0.007 0.000 1.038 10 D HN 0.444 nan 8.370 nan 0.000 0.499 11 L N 3.695 124.928 121.223 0.018 0.000 2.741 11 L HA 0.275 4.615 4.340 0.000 0.000 0.237 11 L C 1.986 178.859 176.870 0.004 0.000 1.178 11 L CA -0.239 54.614 54.840 0.021 0.000 0.973 11 L CB 0.114 42.240 42.059 0.111 0.000 1.255 11 L HN 0.178 nan 8.230 nan 0.000 0.498 12 R N 0.321 120.827 120.500 0.011 0.000 2.237 12 R HA 0.000 4.340 4.340 0.000 0.000 0.219 12 R C 1.337 177.663 176.300 0.043 0.000 1.080 12 R CA 0.681 56.812 56.100 0.051 0.000 0.995 12 R CB 0.077 30.458 30.300 0.135 0.000 0.875 12 R HN 0.283 nan 8.270 nan 0.000 0.462 13 R N 0.291 120.798 120.500 0.011 0.000 2.509 13 R HA 0.240 4.580 4.340 0.000 0.000 0.300 13 R C -0.120 176.154 176.300 -0.043 0.000 0.985 13 R CA 0.096 56.194 56.100 -0.003 0.000 1.092 13 R CB 0.663 30.962 30.300 -0.000 0.000 1.237 13 R HN 0.139 nan 8.270 nan 0.000 0.546 14 I N 1.911 122.443 120.570 -0.063 0.000 2.361 14 I HA 0.176 4.346 4.170 0.000 0.000 0.282 14 I C 0.906 176.996 176.117 -0.046 0.000 1.075 14 I CA -0.023 61.211 61.300 -0.110 0.000 1.205 14 I CB 0.858 38.703 38.000 -0.258 0.000 1.406 14 I HN -0.095 nan 8.210 nan 0.000 0.481 15 L N 4.798 125.992 121.223 -0.047 0.000 2.858 15 L HA 0.336 4.676 4.340 0.000 0.000 0.251 15 L C 0.800 177.635 176.870 -0.058 0.000 1.149 15 L CA -0.163 54.652 54.840 -0.041 0.000 0.955 15 L CB -0.031 41.992 42.059 -0.060 0.000 1.289 15 L HN 0.440 nan 8.230 nan 0.000 0.542 16 R N 0.211 120.675 120.500 -0.061 0.000 2.308 16 R HA 0.126 4.466 4.340 0.000 0.000 0.305 16 R C 1.151 177.401 176.300 -0.084 0.000 1.053 16 R CA -0.223 55.836 56.100 -0.069 0.000 0.957 16 R CB 2.246 32.510 30.300 -0.061 0.000 1.022 16 R HN -0.120 nan 8.270 nan 0.000 0.461 17 V N 2.842 122.690 119.914 -0.109 0.000 2.332 17 V HA -0.272 3.848 4.120 0.000 0.000 0.248 17 V C 1.702 177.626 176.094 -0.283 0.000 1.055 17 V CA 2.416 64.599 62.300 -0.196 0.000 1.038 17 V CB -0.037 31.657 31.823 -0.215 0.000 0.651 17 V HN 0.850 nan 8.190 nan 0.000 0.450 18 S N -0.329 115.250 115.700 -0.201 0.000 2.368 18 S HA -0.226 4.244 4.470 0.000 0.000 0.225 18 S C 1.892 176.420 174.600 -0.120 0.000 1.030 18 S CA 1.868 59.961 58.200 -0.179 0.000 0.999 18 S CB -0.361 62.773 63.200 -0.110 0.000 0.844 18 S HN 0.785 nan 8.310 nan 0.000 0.459 19 E N 1.051 121.214 120.200 -0.062 0.000 2.107 19 E HA -0.032 4.318 4.350 0.000 0.000 0.191 19 E C 1.895 178.545 176.600 0.082 0.000 0.982 19 E CA 0.472 56.893 56.400 0.035 0.000 0.809 19 E CB -0.367 29.343 29.700 0.015 0.000 0.756 19 E HN 0.324 nan 8.360 nan 0.000 0.459 20 L N 0.883 122.096 121.223 -0.017 0.000 2.017 20 L HA -0.110 4.230 4.340 0.000 0.000 0.208 20 L C 2.090 178.988 176.870 0.046 0.000 1.073 20 L CA 1.802 56.666 54.840 0.040 0.000 0.745 20 L CB -0.412 41.680 42.059 0.054 0.000 0.894 20 L HN 0.025 nan 8.230 nan 0.000 0.432 21 R N -0.782 119.604 120.500 -0.189 0.000 2.103 21 R HA -0.228 4.112 4.340 0.000 0.000 0.242 21 R C 2.243 178.537 176.300 -0.011 0.000 1.142 21 R CA 2.101 58.064 56.100 -0.228 0.000 0.960 21 R CB -0.549 29.460 30.300 -0.486 0.000 0.858 21 R HN 0.584 nan 8.270 nan 0.000 0.439 22 Q N -0.675 119.132 119.800 0.012 0.000 2.084 22 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 22 Q C 2.054 178.077 176.000 0.038 0.000 0.978 22 Q CA 1.212 57.029 55.803 0.023 0.000 0.844 22 Q CB -0.099 28.645 28.738 0.010 0.000 0.898 22 Q HN 0.579 nan 8.270 nan 0.000 0.426 23 H N 0.029 119.128 119.070 0.049 0.000 2.389 23 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 23 H C 2.166 177.573 175.328 0.132 0.000 1.081 23 H CA 0.998 57.098 56.048 0.087 0.000 1.345 23 H CB 0.167 29.983 29.762 0.089 0.000 1.393 23 H HN 0.222 nan 8.280 nan 0.000 0.520 24 L N 0.221 121.606 121.223 0.270 0.000 2.072 24 L HA -0.136 4.204 4.340 0.000 0.000 0.205 24 L C 2.873 179.853 176.870 0.182 0.000 1.079 24 L CA 0.804 55.801 54.840 0.262 0.000 0.752 24 L CB -0.246 42.021 42.059 0.346 0.000 0.906 24 L HN 0.121 nan 8.230 nan 0.000 0.436 25 R N -0.181 120.405 120.500 0.143 0.000 2.083 25 R HA -0.254 4.086 4.340 0.000 0.000 0.237 25 R C 2.364 178.711 176.300 0.079 0.000 1.137 25 R CA 1.841 57.998 56.100 0.095 0.000 0.951 25 R CB -0.102 30.237 30.300 0.065 0.000 0.851 25 R HN 0.191 nan 8.270 nan 0.000 0.434 26 Q N 0.134 119.974 119.800 0.067 0.000 2.079 26 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 26 Q C 1.819 177.903 176.000 0.141 0.000 0.974 26 Q CA 2.019 57.859 55.803 0.062 0.000 0.840 26 Q CB -0.290 28.441 28.738 -0.011 0.000 0.898 26 Q HN 0.441 nan 8.270 nan 0.000 0.430 27 A N 0.728 123.662 122.820 0.189 0.000 1.908 27 A HA -0.244 4.076 4.320 0.000 0.000 0.218 27 A C 2.164 179.891 177.584 0.238 0.000 1.181 27 A CA 1.798 54.020 52.037 0.308 0.000 0.627 27 A CB -0.701 18.482 19.000 0.305 0.000 0.818 27 A HN 0.407 nan 8.150 nan 0.000 0.445 28 R N -0.908 119.664 120.500 0.120 0.000 2.073 28 R HA -0.118 4.222 4.340 0.000 0.000 0.234 28 R C 2.169 178.508 176.300 0.064 0.000 1.134 28 R CA 2.048 58.178 56.100 0.050 0.000 0.952 28 R CB -0.748 29.561 30.300 0.014 0.000 0.850 28 R HN 0.485 nan 8.270 nan 0.000 0.433 29 T N 1.453 116.049 114.554 0.070 0.000 2.684 29 T HA -0.137 4.213 4.350 0.000 0.000 0.267 29 T C 1.185 175.930 174.700 0.074 0.000 1.036 29 T CA 1.765 63.897 62.100 0.054 0.000 1.148 29 T CB -0.377 68.520 68.868 0.049 0.000 0.863 29 T HN 0.356 nan 8.240 nan 0.000 0.436 30 D N 0.358 120.854 120.400 0.159 0.000 2.117 30 D HA -0.048 4.592 4.640 0.000 0.000 0.197 30 D C 1.731 178.132 176.300 0.169 0.000 0.987 30 D CA 0.726 54.879 54.000 0.255 0.000 0.829 30 D CB -0.497 40.580 40.800 0.462 0.000 0.961 30 D HN 0.309 nan 8.370 nan 0.000 0.460 31 F N 1.841 121.614 119.950 -0.295 0.000 2.102 31 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 31 F C 2.332 177.889 175.800 -0.405 0.000 1.105 31 F CA 1.334 58.832 58.000 -0.836 0.000 1.239 31 F CB -0.040 38.322 39.000 -1.064 0.000 0.991 31 F HN -0.209 nan 8.300 nan 0.000 0.474 32 R N -0.178 120.195 120.500 -0.211 0.000 2.120 32 R HA -0.149 4.191 4.340 0.000 0.000 0.234 32 R C 2.467 178.651 176.300 -0.194 0.000 1.123 32 R CA 1.482 57.453 56.100 -0.216 0.000 0.975 32 R CB -0.635 29.610 30.300 -0.092 0.000 0.866 32 R HN 0.447 nan 8.270 nan 0.000 0.446 33 S N -0.142 115.484 115.700 -0.123 0.000 2.453 33 S HA -0.111 4.359 4.470 0.000 0.000 0.231 33 S C 1.949 176.492 174.600 -0.095 0.000 1.005 33 S CA 1.365 59.521 58.200 -0.073 0.000 0.949 33 S CB -0.237 62.959 63.200 -0.006 0.000 0.774 33 S HN 0.426 nan 8.310 nan 0.000 0.510 34 T N -0.541 113.907 114.554 -0.177 0.000 3.113 34 T HA 0.293 4.643 4.350 0.000 0.000 0.256 34 T C 1.271 175.832 174.700 -0.232 0.000 1.131 34 T CA 0.147 62.146 62.100 -0.169 0.000 1.074 34 T CB -0.442 68.335 68.868 -0.151 0.000 0.944 34 T HN 0.456 nan 8.240 nan 0.000 0.516 35 L N 1.442 122.491 121.223 -0.289 0.000 2.693 35 L HA 0.257 4.597 4.340 0.000 0.000 0.235 35 L C 2.666 179.451 176.870 -0.141 0.000 1.127 35 L CA 0.381 55.068 54.840 -0.255 0.000 0.914 35 L CB -0.185 41.653 42.059 -0.368 0.000 1.193 35 L HN 0.360 nan 8.230 nan 0.000 0.502 36 S N 0.454 116.090 115.700 -0.106 0.000 2.407 36 S HA -0.212 4.258 4.470 0.000 0.000 0.235 36 S C 0.853 175.430 174.600 -0.038 0.000 1.036 36 S CA 0.851 59.013 58.200 -0.065 0.000 1.013 36 S CB -0.361 62.810 63.200 -0.047 0.000 0.820 36 S HN 0.652 nan 8.310 nan 0.000 0.476 37 Q N -1.075 118.715 119.800 -0.017 0.000 2.394 37 Q HA 0.601 4.941 4.340 0.000 0.000 0.273 37 Q C -1.011 175.054 176.000 0.109 0.000 1.089 37 Q CA -1.159 54.665 55.803 0.034 0.000 0.812 37 Q CB 0.886 29.649 28.738 0.042 0.000 1.353 37 Q HN 0.164 nan 8.270 nan 0.000 0.438 38 F N 0.920 120.823 119.950 -0.080 0.000 2.099 38 F HA -0.246 4.281 4.527 -0.000 0.000 0.440 38 F C -0.134 175.609 175.800 -0.095 0.000 1.200 38 F CA 0.871 58.824 58.000 -0.080 0.000 1.429 38 F CB -0.116 38.829 39.000 -0.092 0.000 2.257 38 F HN 0.515 nan 8.300 nan 0.000 0.732 39 V N 2.438 122.057 119.914 -0.491 0.000 3.477 39 V HA 0.296 4.416 4.120 0.000 0.000 0.297 39 V C 0.406 176.223 176.094 -0.462 0.000 1.433 39 V CA -0.099 61.976 62.300 -0.375 0.000 1.052 39 V CB -0.516 31.130 31.823 -0.295 0.000 0.895 39 V HN 0.558 nan 8.190 nan 0.000 0.438 40 Y N 1.340 121.135 120.300 -0.840 0.000 2.301 40 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 40 Y C 0.886 176.603 175.900 -0.306 0.000 1.242 40 Y CA -0.013 57.676 58.100 -0.685 0.000 1.323 40 Y CB 1.200 39.056 38.460 -1.007 0.000 1.266 40 Y HN 0.258 nan 8.280 nan 0.000 0.527 41 F N -2.003 118.046 119.950 0.164 0.000 2.897 41 F HA 0.365 4.892 4.527 0.000 0.000 0.364 41 F C -0.554 175.504 175.800 0.430 0.000 0.940 41 F CA -0.796 57.372 58.000 0.280 0.000 1.106 41 F CB 0.224 39.265 39.000 0.069 0.000 1.034 41 F HN 0.290 nan 8.300 nan 0.000 0.583 42 N N 1.551 120.297 118.700 0.076 0.000 2.372 42 N HA 0.381 5.121 4.740 0.000 0.000 0.285 42 N C -1.072 174.496 175.510 0.096 0.000 1.008 42 N CA -0.457 52.675 53.050 0.137 0.000 0.880 42 N CB 1.391 39.915 38.487 0.062 0.000 1.239 42 N HN 0.107 nan 8.380 nan 0.000 0.484 43 R N 1.805 122.257 120.500 -0.080 0.000 2.438 43 R HA 0.249 4.589 4.340 0.000 0.000 0.287 43 R C -0.037 176.198 176.300 -0.108 0.000 1.077 43 R CA -0.439 55.505 56.100 -0.260 0.000 1.034 43 R CB 0.706 30.795 30.300 -0.352 0.000 0.993 43 R HN 0.514 nan 8.270 nan 0.000 0.459 44 S N 1.072 116.714 115.700 -0.097 0.000 2.558 44 S HA -0.039 4.431 4.470 0.000 0.000 0.288 44 S C 1.594 176.163 174.600 -0.053 0.000 1.318 44 S CA -0.466 57.705 58.200 -0.049 0.000 1.056 44 S CB 0.964 64.138 63.200 -0.043 0.000 0.853 44 S HN 0.401 nan 8.310 nan 0.000 0.505 45 V N 3.714 123.607 119.914 -0.036 0.000 2.535 45 V HA -0.081 4.039 4.120 0.000 0.000 0.246 45 V C 2.000 178.073 176.094 -0.035 0.000 1.045 45 V CA 1.596 63.876 62.300 -0.033 0.000 1.058 45 V CB -0.325 31.482 31.823 -0.027 0.000 0.689 45 V HN 0.900 nan 8.190 nan 0.000 0.461 46 V N -2.446 117.446 119.914 -0.035 0.000 3.406 46 V HA 0.244 4.364 4.120 0.000 0.000 0.263 46 V C 0.522 176.598 176.094 -0.031 0.000 1.172 46 V CA 0.583 62.864 62.300 -0.032 0.000 1.140 46 V CB -0.551 31.253 31.823 -0.032 0.000 0.784 46 V HN 0.548 nan 8.190 nan 0.000 0.467 47 N N 1.576 120.254 118.700 -0.037 0.000 2.461 47 N HA 0.385 5.125 4.740 0.000 0.000 0.284 47 N C -2.364 173.114 175.510 -0.052 0.000 1.049 47 N CA -0.942 52.086 53.050 -0.038 0.000 0.889 47 N CB 2.481 40.949 38.487 -0.031 0.000 1.365 47 N HN 0.104 nan 8.380 nan 0.000 0.499 48 P HA -0.036 nan 4.420 nan 0.000 0.223 48 P C 0.407 177.670 177.300 -0.061 0.000 1.151 48 P CA 1.009 64.074 63.100 -0.059 0.000 0.787 48 P CB 0.496 32.170 31.700 -0.044 0.000 0.788 49 N N 0.143 118.817 118.700 -0.044 0.000 2.457 49 N HA 0.074 4.814 4.740 0.000 0.000 0.180 49 N C 0.862 176.359 175.510 -0.022 0.000 1.050 49 N CA 0.528 53.560 53.050 -0.030 0.000 0.906 49 N CB -0.238 38.238 38.487 -0.018 0.000 0.968 49 N HN 0.182 nan 8.380 nan 0.000 0.445 50 A N -0.555 122.239 122.820 -0.044 0.000 2.469 50 A HA 0.659 4.979 4.320 0.000 0.000 0.299 50 A C -1.339 176.207 177.584 -0.063 0.000 1.098 50 A CA -0.640 51.392 52.037 -0.008 0.000 0.737 50 A CB 0.934 19.929 19.000 -0.009 0.000 1.312 50 A HN 0.031 nan 8.150 nan 0.000 0.414 51 Y N 0.868 121.142 120.300 -0.044 0.000 2.354 51 Y HA 0.375 4.925 4.550 0.000 0.000 0.322 51 Y C 1.047 176.906 175.900 -0.069 0.000 1.253 51 Y CA -0.015 58.065 58.100 -0.033 0.000 1.272 51 Y CB 0.882 39.334 38.460 -0.013 0.000 1.255 51 Y HN 0.905 nan 8.280 nan 0.000 0.500 52 D N -0.772 119.708 120.400 0.133 0.000 2.356 52 D HA -0.055 4.585 4.640 0.000 0.000 0.258 52 D C 0.054 176.472 176.300 0.196 0.000 1.279 52 D CA 0.017 54.081 54.000 0.107 0.000 1.016 52 D CB 0.446 41.298 40.800 0.086 0.000 1.107 52 D HN 0.476 nan 8.370 nan 0.000 0.544 53 D N -1.370 119.168 120.400 0.231 0.000 2.340 53 D HA -0.032 4.608 4.640 0.000 0.000 0.220 53 D C -0.110 176.405 176.300 0.358 0.000 1.039 53 D CA 0.240 54.451 54.000 0.351 0.000 0.866 53 D CB 0.104 41.070 40.800 0.277 0.000 0.913 53 D HN 0.521 nan 8.370 nan 0.000 0.523 54 E N 0.808 121.105 120.200 0.161 0.000 2.229 54 E HA 0.179 4.529 4.350 0.000 0.000 0.283 54 E C -1.017 175.387 176.600 -0.327 0.000 1.030 54 E CA -0.475 55.868 56.400 -0.096 0.000 0.836 54 E CB 0.465 30.135 29.700 -0.049 0.000 1.068 54 E HN 0.030 nan 8.360 nan 0.000 0.401 55 Y N 2.009 122.110 120.300 -0.331 0.000 2.545 55 Y HA 0.498 5.048 4.550 -0.000 0.000 0.348 55 Y C -1.174 174.673 175.900 -0.088 0.000 1.002 55 Y CA -1.438 56.374 58.100 -0.481 0.000 1.039 55 Y CB 0.682 38.492 38.460 -1.083 0.000 1.271 55 Y HN 0.251 nan 8.280 nan 0.000 0.467 56 L N 3.501 124.802 121.223 0.130 0.000 2.371 56 L HA 0.333 4.673 4.340 0.000 0.000 0.272 56 L C -0.513 176.398 176.870 0.068 0.000 1.124 56 L CA -0.685 54.180 54.840 0.041 0.000 0.816 56 L CB 0.866 42.901 42.059 -0.041 0.000 1.129 56 L HN 0.619 nan 8.230 nan 0.000 0.448 57 L N 2.320 123.551 121.223 0.013 0.000 2.268 57 L HA 0.138 4.478 4.340 0.000 0.000 0.289 57 L C 1.311 178.152 176.870 -0.049 0.000 1.064 57 L CA 0.169 55.012 54.840 0.005 0.000 0.824 57 L CB 1.421 43.474 42.059 -0.011 0.000 1.202 57 L HN 0.724 nan 8.230 nan 0.000 0.433 58 S N 1.517 117.182 115.700 -0.059 0.000 2.368 58 S HA -0.143 4.327 4.470 0.000 0.000 0.224 58 S C 1.020 175.577 174.600 -0.071 0.000 1.029 58 S CA 0.964 59.113 58.200 -0.085 0.000 0.988 58 S CB 0.039 63.174 63.200 -0.109 0.000 0.838 58 S HN 0.717 nan 8.310 nan 0.000 0.462 59 D N 1.820 122.184 120.400 -0.060 0.000 2.558 59 D HA 0.319 4.959 4.640 0.000 0.000 0.221 59 D C -0.445 175.820 176.300 -0.060 0.000 1.143 59 D CA 0.173 54.141 54.000 -0.053 0.000 1.010 59 D CB -0.129 40.647 40.800 -0.041 0.000 1.068 59 D HN 0.456 nan 8.370 nan 0.000 0.511 60 Q N 1.646 121.401 119.800 -0.075 0.000 2.479 60 Q HA 0.262 4.602 4.340 0.000 0.000 0.276 60 Q C -0.735 175.198 176.000 -0.112 0.000 0.989 60 Q CA -0.827 54.913 55.803 -0.104 0.000 0.864 60 Q CB 1.889 30.540 28.738 -0.145 0.000 1.444 60 Q HN 0.205 nan 8.270 nan 0.000 0.388 61 R N 1.505 121.932 120.500 -0.121 0.000 2.641 61 R HA 0.322 4.662 4.340 0.000 0.000 0.269 61 R C -0.136 176.040 176.300 -0.207 0.000 1.074 61 R CA -0.315 55.713 56.100 -0.120 0.000 1.133 61 R CB 0.342 30.595 30.300 -0.079 0.000 1.029 61 R HN 0.534 nan 8.270 nan 0.000 0.488 62 L N 1.794 122.883 121.223 -0.224 0.000 2.490 62 L HA 0.046 4.386 4.340 0.000 0.000 0.274 62 L C 0.877 177.426 176.870 -0.535 0.000 1.201 62 L CA 0.426 55.024 54.840 -0.402 0.000 0.869 62 L CB 0.290 42.084 42.059 -0.441 0.000 1.123 62 L HN 0.771 nan 8.230 nan 0.000 0.484 63 T N -0.831 113.337 114.554 -0.642 0.000 2.942 63 T HA 0.607 4.957 4.350 0.000 0.000 0.289 63 T C -0.855 173.368 174.700 -0.796 0.000 1.044 63 T CA -0.801 60.931 62.100 -0.613 0.000 1.023 63 T CB 1.427 70.027 68.868 -0.446 0.000 1.123 63 T HN 0.231 nan 8.240 nan 0.000 0.512 64 Y N -0.553 119.550 120.300 -0.328 0.000 2.409 64 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 64 Y C -0.483 175.194 175.900 -0.373 0.000 0.973 64 Y CA -1.197 56.648 58.100 -0.425 0.000 1.064 64 Y CB 2.265 40.303 38.460 -0.703 0.000 1.207 64 Y HN 0.483 nan 8.280 nan 0.000 0.452 65 V N 4.096 123.920 119.914 -0.149 0.000 2.350 65 V HA 0.289 4.409 4.120 0.000 0.000 0.285 65 V C -0.916 175.184 176.094 0.010 0.000 1.014 65 V CA -1.183 61.117 62.300 0.000 0.000 0.831 65 V CB 0.257 32.112 31.823 0.053 0.000 1.000 65 V HN 0.610 nan 8.190 nan 0.000 0.433 66 Y N 4.185 124.666 120.300 0.301 0.000 2.309 66 Y HA 0.593 5.143 4.550 0.000 0.000 0.327 66 Y C 0.498 176.658 175.900 0.434 0.000 1.172 66 Y CA -0.169 58.132 58.100 0.336 0.000 1.280 66 Y CB 1.630 40.203 38.460 0.189 0.000 1.234 66 Y HN 0.567 nan 8.280 nan 0.000 0.512 67 V N -0.587 119.633 119.914 0.509 0.000 3.206 67 V HA 0.515 4.635 4.120 0.000 0.000 0.305 67 V C -0.883 175.427 176.094 0.360 0.000 1.257 67 V CA -1.268 61.255 62.300 0.372 0.000 1.057 67 V CB 1.974 33.946 31.823 0.247 0.000 1.075 67 V HN 0.744 nan 8.190 nan 0.000 0.443 68 D N -0.131 120.411 120.400 0.237 0.000 2.411 68 D HA 0.145 4.785 4.640 0.000 0.000 0.251 68 D C 0.748 177.024 176.300 -0.040 0.000 1.201 68 D CA 0.105 54.209 54.000 0.172 0.000 0.996 68 D CB 1.960 42.824 40.800 0.106 0.000 1.101 68 D HN 0.863 nan 8.370 nan 0.000 0.504 69 E N -0.383 119.669 120.200 -0.246 0.000 2.058 69 E HA -0.170 4.180 4.350 0.000 0.000 0.194 69 E C 1.928 178.218 176.600 -0.517 0.000 0.997 69 E CA 1.133 57.005 56.400 -0.881 0.000 0.801 69 E CB 0.130 29.500 29.700 -0.550 0.000 0.746 69 E HN 0.373 nan 8.360 nan 0.000 0.450 70 V N 0.495 120.276 119.914 -0.222 0.000 2.323 70 V HA -0.211 3.909 4.120 0.000 0.000 0.244 70 V C 2.370 178.436 176.094 -0.047 0.000 1.041 70 V CA 2.068 64.301 62.300 -0.112 0.000 1.025 70 V CB -0.695 31.103 31.823 -0.041 0.000 0.656 70 V HN 0.371 nan 8.190 nan 0.000 0.451 71 T N 0.719 115.285 114.554 0.021 0.000 2.720 71 T HA -0.218 4.132 4.350 0.000 0.000 0.268 71 T C 2.087 176.797 174.700 0.017 0.000 1.037 71 T CA 1.747 63.909 62.100 0.103 0.000 1.144 71 T CB -0.497 68.499 68.868 0.213 0.000 0.864 71 T HN 0.565 nan 8.240 nan 0.000 0.444 72 A N 1.092 123.882 122.820 -0.049 0.000 1.883 72 A HA -0.220 4.100 4.320 0.000 0.000 0.217 72 A C 2.290 179.827 177.584 -0.077 0.000 1.186 72 A CA 2.037 54.038 52.037 -0.061 0.000 0.624 72 A CB -0.800 18.143 19.000 -0.095 0.000 0.822 72 A HN 0.561 nan 8.150 nan 0.000 0.444 73 Q N -0.658 119.067 119.800 -0.124 0.000 2.046 73 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 73 Q C 2.049 178.027 176.000 -0.037 0.000 0.975 73 Q CA 1.416 57.171 55.803 -0.079 0.000 0.836 73 Q CB -0.173 28.508 28.738 -0.095 0.000 0.896 73 Q HN 0.706 nan 8.270 nan 0.000 0.428 74 L N -0.709 120.500 121.223 -0.024 0.000 2.072 74 L HA -0.168 4.172 4.340 0.000 0.000 0.205 74 L C 2.506 179.367 176.870 -0.015 0.000 1.079 74 L CA 0.632 55.468 54.840 -0.006 0.000 0.752 74 L CB -0.227 41.843 42.059 0.018 0.000 0.906 74 L HN 0.393 nan 8.230 nan 0.000 0.436 75 C N -0.390 118.896 119.300 -0.024 0.000 2.538 75 C HA 0.084 4.544 4.460 0.000 0.000 0.281 75 C C 2.885 177.875 174.990 -0.000 0.000 1.320 75 C CA 0.453 59.451 59.018 -0.033 0.000 1.714 75 C CB -1.198 26.508 27.740 -0.057 0.000 2.095 75 C HN 0.647 nan 8.230 nan 0.000 0.497 76 G N 0.495 109.295 108.800 -0.000 0.000 2.432 76 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 76 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 76 G C 1.460 176.372 174.900 0.019 0.000 1.135 76 G CA 0.601 45.707 45.100 0.010 0.000 0.767 76 G HN 0.539 nan 8.290 nan 0.000 0.550 77 L N 0.023 121.252 121.223 0.010 0.000 2.558 77 L HA 0.201 4.541 4.340 0.000 0.000 0.225 77 L C 1.161 178.050 176.870 0.031 0.000 1.128 77 L CA 0.230 55.078 54.840 0.013 0.000 0.868 77 L CB 0.093 42.153 42.059 0.001 0.000 1.006 77 L HN 0.139 nan 8.230 nan 0.000 0.454 78 N N 0.557 119.281 118.700 0.040 0.000 2.299 78 N HA 0.156 4.896 4.740 0.000 0.000 0.246 78 N C -0.387 175.180 175.510 0.095 0.000 1.254 78 N CA -0.125 52.961 53.050 0.059 0.000 0.879 78 N CB 0.853 39.365 38.487 0.043 0.000 1.214 78 N HN 0.082 nan 8.380 nan 0.000 0.510 79 R N 0.526 121.088 120.500 0.105 0.000 3.333 79 R HA -0.154 4.186 4.340 0.000 0.000 0.256 79 R C -0.859 175.533 176.300 0.153 0.000 1.010 79 R CA 0.621 56.807 56.100 0.145 0.000 0.680 79 R CB -1.946 28.462 30.300 0.179 0.000 1.102 79 R HN 0.258 nan 8.270 nan 0.000 0.440 80 L N 0.691 121.963 121.223 0.083 0.000 2.362 80 L HA 0.535 4.875 4.340 0.000 0.000 0.275 80 L C -0.476 176.391 176.870 -0.004 0.000 0.998 80 L CA -1.151 53.700 54.840 0.018 0.000 0.820 80 L CB 1.753 43.767 42.059 -0.076 0.000 1.270 80 L HN -0.034 nan 8.230 nan 0.000 0.415 81 L N 6.274 127.487 121.223 -0.017 0.000 2.287 81 L HA 0.661 5.001 4.340 0.000 0.000 0.287 81 L C -2.390 174.416 176.870 -0.107 0.000 1.022 81 L CA -1.557 53.234 54.840 -0.082 0.000 0.814 81 L CB 1.429 43.355 42.059 -0.221 0.000 1.217 81 L HN 0.252 nan 8.230 nan 0.000 0.420 82 P HA 0.314 nan 4.420 nan 0.000 0.284 82 P C -1.095 176.227 177.300 0.038 0.000 1.258 82 P CA -0.570 62.476 63.100 -0.090 0.000 0.824 82 P CB 1.309 32.984 31.700 -0.042 0.000 1.038 83 S N 1.020 116.781 115.700 0.102 0.000 2.592 83 S HA 0.233 4.703 4.470 0.000 0.000 0.271 83 S C 0.591 175.275 174.600 0.139 0.000 1.326 83 S CA -0.354 57.929 58.200 0.139 0.000 1.024 83 S CB -0.208 63.104 63.200 0.186 0.000 0.921 83 S HN 0.575 nan 8.310 nan 0.000 0.527 84 N N -0.711 118.057 118.700 0.113 0.000 2.240 84 N HA 0.192 4.932 4.740 0.000 0.000 0.240 84 N C -0.767 174.792 175.510 0.082 0.000 1.277 84 N CA -0.223 52.842 53.050 0.025 0.000 0.873 84 N CB 0.336 38.839 38.487 0.026 0.000 1.222 84 N HN 0.704 nan 8.380 nan 0.000 0.507 85 S N -1.546 114.225 115.700 0.118 0.000 2.565 85 S HA 0.670 5.140 4.470 0.000 0.000 0.269 85 S C -3.320 171.307 174.600 0.046 0.000 1.153 85 S CA -1.101 57.176 58.200 0.127 0.000 0.835 85 S CB 2.476 65.843 63.200 0.278 0.000 1.122 85 S HN -0.063 nan 8.310 nan 0.000 0.462 86 P HA 0.366 nan 4.420 nan 0.000 0.271 86 P C 0.464 177.667 177.300 -0.161 0.000 1.244 86 P CA 0.851 63.877 63.100 -0.123 0.000 0.793 86 P CB 0.049 31.671 31.700 -0.129 0.000 0.984 87 A N -0.158 122.454 122.820 -0.347 0.000 2.783 87 A HA -0.220 4.100 4.320 0.000 0.000 0.292 87 A C 0.579 178.040 177.584 -0.206 0.000 1.495 87 A CA 1.016 52.812 52.037 -0.401 0.000 0.787 87 A CB -2.952 15.966 19.000 -0.136 0.000 1.017 87 A HN 0.522 nan 8.150 nan 0.000 0.516 88 F N -4.698 115.289 119.950 0.062 0.000 2.965 88 F HA -0.194 4.333 4.527 -0.000 0.000 0.287 88 F C 1.170 177.003 175.800 0.054 0.000 0.790 88 F CA 0.505 58.541 58.000 0.060 0.000 1.279 88 F CB -1.687 37.350 39.000 0.062 0.000 1.409 88 F HN 1.134 nan 8.300 nan 0.000 0.446 89 G N 0.747 109.653 108.800 0.176 0.000 2.372 89 G HA2 0.540 4.500 3.960 0.000 0.000 0.283 89 G HA3 0.540 4.500 3.960 0.000 0.000 0.283 89 G C -0.284 174.690 174.900 0.124 0.000 1.177 89 G CA -0.118 45.081 45.100 0.166 0.000 0.842 89 G HN 0.084 nan 8.290 nan 0.000 0.503 90 T N 1.818 116.387 114.554 0.025 0.000 2.809 90 T HA 0.378 4.728 4.350 0.000 0.000 0.296 90 T C -0.001 174.753 174.700 0.089 0.000 1.015 90 T CA -0.296 61.836 62.100 0.053 0.000 0.954 90 T CB 1.474 70.338 68.868 -0.006 0.000 0.950 90 T HN 0.290 nan 8.240 nan 0.000 0.450 91 V N 3.184 123.209 119.914 0.185 0.000 2.407 91 V HA 0.781 4.901 4.120 0.000 0.000 0.278 91 V C 0.346 176.615 176.094 0.291 0.000 1.037 91 V CA -0.543 61.890 62.300 0.223 0.000 0.900 91 V CB 0.979 32.959 31.823 0.261 0.000 0.983 91 V HN 1.061 nan 8.190 nan 0.000 0.459 92 A N 3.709 126.695 122.820 0.276 0.000 2.430 92 A HA 0.939 5.259 4.320 0.000 0.000 0.300 92 A C -0.338 177.234 177.584 -0.020 0.000 1.124 92 A CA -0.610 51.494 52.037 0.110 0.000 0.766 92 A CB 2.319 21.316 19.000 -0.004 0.000 1.328 92 A HN 0.711 nan 8.150 nan 0.000 0.424 93 T N -0.643 113.776 114.554 -0.224 0.000 2.916 93 T HA 0.648 4.998 4.350 0.000 0.000 0.305 93 T C 0.011 174.598 174.700 -0.188 0.000 1.119 93 T CA 0.306 62.093 62.100 -0.522 0.000 1.008 93 T CB 1.231 69.253 68.868 -1.409 0.000 1.129 93 T HN 1.750 nan 8.240 nan 0.000 0.480 97 P HA -0.089 nan 4.420 nan 0.000 0.221 97 P C 0.762 177.888 177.300 -0.290 0.000 1.145 97 P CA 1.257 64.023 63.100 -0.557 0.000 0.795 97 P CB -0.145 31.197 31.700 -0.596 0.000 0.775 98 W N -2.455 118.707 121.300 -0.231 0.000 3.278 98 W HA 0.389 5.049 4.660 0.000 0.000 0.308 98 W C 1.227 177.658 176.519 -0.145 0.000 1.253 98 W CA -0.375 56.880 57.345 -0.151 0.000 1.759 98 W CB -1.187 28.202 29.460 -0.118 0.000 1.093 98 W HN -0.194 nan 8.180 nan 0.000 0.648 99 L N 1.351 122.324 121.223 -0.416 0.000 2.023 99 L HA 0.278 4.618 4.340 0.000 0.000 0.205 99 L C 0.836 177.595 176.870 -0.185 0.000 1.073 99 L CA 1.633 56.295 54.840 -0.298 0.000 0.745 99 L CB -0.502 41.247 42.059 -0.516 0.000 0.900 99 L HN 0.008 nan 8.230 nan 0.000 0.435 100 L N 0.055 121.140 121.223 -0.231 0.000 2.330 100 L HA 0.291 4.631 4.340 0.000 0.000 0.271 100 L C -0.605 176.184 176.870 -0.134 0.000 1.013 100 L CA -1.097 53.638 54.840 -0.175 0.000 0.816 100 L CB 1.531 43.463 42.059 -0.210 0.000 1.287 100 L HN 0.221 nan 8.230 nan 0.000 0.435 101 D N 2.220 122.564 120.400 -0.093 0.000 2.423 101 D HA 0.012 4.652 4.640 0.000 0.000 0.238 101 D C -1.662 174.582 176.300 -0.094 0.000 1.142 101 D CA -0.893 53.065 54.000 -0.069 0.000 0.884 101 D CB 0.764 41.537 40.800 -0.045 0.000 1.199 101 D HN 0.248 nan 8.370 nan 0.000 0.438 102 P HA -0.241 nan 4.420 nan 0.000 0.216 102 P C 1.227 178.478 177.300 -0.083 0.000 1.150 102 P CA 1.300 64.350 63.100 -0.084 0.000 0.837 102 P CB 0.156 31.837 31.700 -0.032 0.000 0.786 103 Q N 0.459 120.224 119.800 -0.058 0.000 2.119 103 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 103 Q C 1.214 177.170 176.000 -0.073 0.000 0.972 103 Q CA 1.127 56.899 55.803 -0.052 0.000 0.847 103 Q CB -0.790 27.929 28.738 -0.033 0.000 0.903 103 Q HN 0.173 nan 8.270 nan 0.000 0.433 107 A N 1.354 124.100 122.820 -0.123 0.000 1.892 107 A HA -0.049 4.271 4.320 0.000 0.000 0.218 107 A C 1.977 179.474 177.584 -0.144 0.000 1.188 107 A CA 1.716 53.683 52.037 -0.117 0.000 0.631 107 A CB -0.935 18.012 19.000 -0.089 0.000 0.822 107 A HN 0.425 nan 8.150 nan 0.000 0.447 108 I N -0.724 119.755 120.570 -0.152 0.000 2.315 108 I HA -0.218 3.952 4.170 0.000 0.000 0.248 108 I C 2.316 178.282 176.117 -0.252 0.000 1.117 108 I CA 0.961 62.146 61.300 -0.191 0.000 1.404 108 I CB -0.333 37.588 38.000 -0.133 0.000 1.071 108 I HN 0.276 nan 8.210 nan 0.000 0.419 109 L N 0.084 121.175 121.223 -0.219 0.000 2.093 109 L HA -0.216 4.124 4.340 0.000 0.000 0.208 109 L C 2.650 179.439 176.870 -0.136 0.000 1.085 109 L CA 1.323 56.009 54.840 -0.257 0.000 0.755 109 L CB -0.535 41.102 42.059 -0.703 0.000 0.904 109 L HN 0.295 nan 8.230 nan 0.000 0.435 110 Q N -0.400 119.288 119.800 -0.186 0.000 2.119 110 Q HA -0.247 4.093 4.340 0.000 0.000 0.201 110 Q C 2.187 178.122 176.000 -0.108 0.000 0.972 110 Q CA 1.379 57.004 55.803 -0.297 0.000 0.847 110 Q CB -0.098 28.364 28.738 -0.459 0.000 0.903 110 Q HN 0.596 nan 8.270 nan 0.000 0.433 111 Q N -0.475 119.256 119.800 -0.116 0.000 2.297 111 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 111 Q C 1.792 177.743 176.000 -0.082 0.000 0.962 111 Q CA 1.111 56.861 55.803 -0.088 0.000 0.879 111 Q CB 0.311 28.965 28.738 -0.139 0.000 0.947 111 Q HN 0.152 nan 8.270 nan 0.000 0.462 112 S N -0.898 114.734 115.700 -0.113 0.000 2.483 112 S HA 0.083 4.553 4.470 0.000 0.000 0.221 112 S C 0.302 175.008 174.600 0.178 0.000 1.030 112 S CA -0.081 58.067 58.200 -0.087 0.000 0.925 112 S CB 0.607 63.584 63.200 -0.372 0.000 0.795 112 S HN 0.265 nan 8.310 nan 0.000 0.511 113 C N 1.740 121.175 119.300 0.225 0.000 2.482 113 C HA 0.789 5.249 4.460 0.000 0.000 0.317 113 C C 1.061 176.240 174.990 0.316 0.000 1.197 113 C CA -1.589 57.630 59.018 0.337 0.000 1.432 113 C CB 0.613 28.623 27.740 0.449 0.000 2.062 113 C HN 0.462 nan 8.230 nan 0.000 0.471 114 G N 1.408 110.322 108.800 0.190 0.000 2.563 114 G HA2 0.493 4.453 3.960 0.000 0.000 0.283 114 G HA3 0.493 4.453 3.960 0.000 0.000 0.283 114 G C -0.801 174.109 174.900 0.016 0.000 1.309 114 G CA -0.259 44.883 45.100 0.071 0.000 1.022 114 G HN 0.803 nan 8.290 nan 0.000 0.501 115 Q N -1.117 118.598 119.800 -0.142 0.000 2.230 115 Q HA 0.519 4.859 4.340 0.000 0.000 0.253 115 Q C 0.555 176.487 176.000 -0.113 0.000 0.919 115 Q CA 0.072 55.785 55.803 -0.151 0.000 0.908 115 Q CB 1.822 30.412 28.738 -0.246 0.000 1.245 115 Q HN 0.957 nan 8.270 nan 0.000 0.437 116 G N 1.194 109.933 108.800 -0.100 0.000 2.485 116 G HA2 -0.129 3.831 3.960 0.000 0.000 0.181 116 G HA3 -0.129 3.831 3.960 0.000 0.000 0.181 116 G C 0.310 175.170 174.900 -0.067 0.000 0.999 116 G CA -0.427 44.619 45.100 -0.089 0.000 0.721 116 G HN 0.824 nan 8.290 nan 0.000 0.486 117 G N -0.577 108.196 108.800 -0.045 0.000 2.547 117 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 117 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 117 G C 0.694 175.619 174.900 0.041 0.000 1.211 117 G CA 0.057 45.171 45.100 0.023 0.000 0.950 117 G HN 0.375 nan 8.290 nan 0.000 0.504 118 F N -0.008 119.934 119.950 -0.013 0.000 2.126 118 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 118 F C 1.275 177.042 175.800 -0.055 0.000 1.096 118 F CA 1.116 59.108 58.000 -0.013 0.000 1.255 118 F CB 0.186 39.192 39.000 0.011 0.000 0.997 118 F HN 0.062 nan 8.300 nan 0.000 0.479 119 V N 1.637 121.564 119.914 0.022 0.000 2.394 119 V HA 0.197 4.317 4.120 0.000 0.000 0.282 119 V C -0.578 175.299 176.094 -0.361 0.000 1.031 119 V CA -0.716 61.475 62.300 -0.183 0.000 0.881 119 V CB 1.223 32.947 31.823 -0.164 0.000 0.982 119 V HN 0.205 nan 8.190 nan 0.000 0.451 120 N N 3.273 121.730 118.700 -0.405 0.000 2.626 120 N HA 0.298 5.038 4.740 0.000 0.000 0.249 120 N C 0.280 175.583 175.510 -0.345 0.000 1.021 120 N CA -0.452 52.342 53.050 -0.426 0.000 0.886 120 N CB 0.632 38.760 38.487 -0.598 0.000 1.149 120 N HN 0.566 nan 8.380 nan 0.000 0.517 121 Y N 1.112 121.404 120.300 -0.014 0.000 2.569 121 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 121 Y C 1.727 177.565 175.900 -0.104 0.000 1.144 121 Y CA 0.703 58.782 58.100 -0.033 0.000 1.321 121 Y CB 0.090 38.529 38.460 -0.035 0.000 0.982 121 Y HN 0.620 nan 8.280 nan 0.000 0.558 122 H N -1.451 117.633 119.070 0.022 0.000 2.559 122 H HA -0.078 4.478 4.556 0.000 0.000 0.273 122 H C 1.083 176.479 175.328 0.114 0.000 1.000 122 H CA 0.818 56.886 56.048 0.034 0.000 1.195 122 H CB 0.131 29.890 29.762 -0.006 0.000 1.368 122 H HN 0.526 nan 8.280 nan 0.000 0.592 123 H N 0.106 119.253 119.070 0.129 0.000 2.546 123 H HA 0.159 4.715 4.556 -0.000 0.000 0.277 123 H C 1.543 176.910 175.328 0.066 0.000 1.004 123 H CA 0.721 56.813 56.048 0.074 0.000 1.231 123 H CB 0.148 29.934 29.762 0.041 0.000 1.382 123 H HN 0.559 nan 8.280 nan 0.000 0.580 124 G N -0.222 108.686 108.800 0.180 0.000 2.498 124 G HA2 -0.172 3.788 3.960 0.000 0.000 0.651 124 G HA3 -0.172 3.788 3.960 0.000 0.000 0.651 124 G C -1.953 173.018 174.900 0.117 0.000 1.284 124 G CA -0.441 44.726 45.100 0.112 0.000 0.950 124 G HN 0.003 nan 8.290 nan 0.000 0.511 125 P HA -0.059 nan 4.420 nan 0.000 0.221 125 P C 2.161 179.527 177.300 0.110 0.000 1.145 125 P CA 2.347 65.486 63.100 0.066 0.000 0.795 125 P CB -0.076 31.641 31.700 0.027 0.000 0.775 126 S N -0.945 114.826 115.700 0.120 0.000 2.419 126 S HA -0.167 4.303 4.470 0.000 0.000 0.235 126 S C 1.785 176.507 174.600 0.203 0.000 1.019 126 S CA 1.875 60.163 58.200 0.145 0.000 0.982 126 S CB -2.033 61.234 63.200 0.112 0.000 0.789 126 S HN 0.318 nan 8.310 nan 0.000 0.490 127 T N 0.416 115.105 114.554 0.225 0.000 3.160 127 T HA 0.081 4.431 4.350 0.000 0.000 0.257 127 T C 0.987 175.941 174.700 0.423 0.000 1.147 127 T CA 0.580 62.851 62.100 0.285 0.000 1.064 127 T CB -0.616 68.404 68.868 0.254 0.000 0.949 127 T HN 0.751 nan 8.240 nan 0.000 0.526 128 N N 0.650 119.552 118.700 0.337 0.000 2.365 128 N HA 0.056 4.796 4.740 0.000 0.000 0.257 128 N C 0.958 176.640 175.510 0.286 0.000 1.287 128 N CA 0.211 53.458 53.050 0.328 0.000 0.882 128 N CB 0.449 38.965 38.487 0.049 0.000 1.250 128 N HN 0.458 nan 8.380 nan 0.000 0.507 129 S N -0.843 115.049 115.700 0.319 0.000 2.562 129 S HA 0.231 4.701 4.470 0.000 0.000 0.221 129 S C 0.103 174.788 174.600 0.142 0.000 0.975 129 S CA 0.031 58.371 58.200 0.233 0.000 0.918 129 S CB -0.258 63.089 63.200 0.245 0.000 0.772 129 S HN 0.186 nan 8.310 nan 0.000 0.531 130 F N 0.712 120.815 119.950 0.255 0.000 2.675 130 F HA 0.738 5.265 4.527 0.000 0.000 0.324 130 F C -0.715 175.263 175.800 0.296 0.000 1.106 130 F CA -1.852 56.262 58.000 0.190 0.000 0.970 130 F CB 1.756 40.791 39.000 0.058 0.000 1.385 130 F HN 0.153 nan 8.300 nan 0.000 0.489 131 F N -0.298 119.816 119.950 0.273 0.000 2.631 131 F HA 0.828 5.355 4.527 0.000 0.000 0.308 131 F C -2.322 173.523 175.800 0.075 0.000 1.097 131 F CA -1.518 56.510 58.000 0.047 0.000 0.952 131 F CB 1.132 40.016 39.000 -0.193 0.000 1.307 131 F HN 0.224 nan 8.300 nan 0.000 0.450 132 L N 2.831 124.179 121.223 0.207 0.000 2.313 132 L HA 0.840 5.180 4.340 0.000 0.000 0.283 132 L C -0.212 176.758 176.870 0.167 0.000 1.013 132 L CA -1.221 53.702 54.840 0.139 0.000 0.816 132 L CB 1.769 43.856 42.059 0.046 0.000 1.236 132 L HN 0.970 nan 8.230 nan 0.000 0.419 133 A N 5.321 128.233 122.820 0.154 0.000 2.274 133 A HA 0.853 5.173 4.320 0.000 0.000 0.309 133 A C -0.432 177.010 177.584 -0.236 0.000 1.226 133 A CA -0.430 51.522 52.037 -0.143 0.000 0.853 133 A CB 0.516 19.499 19.000 -0.028 0.000 1.146 133 A HN 0.743 nan 8.150 nan 0.000 0.518 134 I N -0.104 120.248 120.570 -0.363 0.000 2.934 134 I HA 0.680 4.850 4.170 0.000 0.000 0.306 134 I C -0.767 175.117 176.117 -0.389 0.000 1.110 134 I CA -1.044 60.061 61.300 -0.324 0.000 1.019 134 I CB 1.634 39.513 38.000 -0.202 0.000 1.227 134 I HN 0.468 nan 8.210 nan 0.000 0.434 138 Q N 0.607 120.244 119.800 -0.271 0.000 2.437 138 Q HA 0.037 4.377 4.340 0.000 0.000 0.210 138 Q C 1.209 177.119 176.000 -0.150 0.000 0.972 138 Q CA 1.353 56.986 55.803 -0.282 0.000 0.903 138 Q CB -0.652 27.714 28.738 -0.620 0.000 0.967 138 Q HN 0.800 nan 8.270 nan 0.000 0.486 139 L N -0.144 120.999 121.223 -0.134 0.000 2.478 139 L HA 0.158 4.498 4.340 0.000 0.000 0.223 139 L C 0.320 177.095 176.870 -0.159 0.000 1.140 139 L CA -0.130 54.583 54.840 -0.212 0.000 0.842 139 L CB -0.173 41.650 42.059 -0.395 0.000 0.953 139 L HN -0.002 nan 8.230 nan 0.000 0.452 140 F N 1.483 121.375 119.950 -0.096 0.000 2.456 140 F HA 0.262 4.789 4.527 0.000 0.000 0.358 140 F C 0.584 176.398 175.800 0.024 0.000 1.095 140 F CA -0.543 57.435 58.000 -0.037 0.000 1.216 140 F CB 0.562 39.522 39.000 -0.067 0.000 1.125 140 F HN -0.133 nan 8.300 nan 0.000 0.549 141 I N 0.816 121.517 120.570 0.218 0.000 2.530 141 I HA 0.578 4.748 4.170 0.000 0.000 0.297 141 I C -0.314 175.960 176.117 0.262 0.000 1.011 141 I CA -1.287 60.133 61.300 0.201 0.000 1.107 141 I CB 1.830 39.892 38.000 0.104 0.000 1.285 141 I HN 0.496 nan 8.210 nan 0.000 0.436 142 R N 4.899 125.539 120.500 0.233 0.000 2.421 142 R HA 0.297 4.637 4.340 0.000 0.000 0.305 142 R C 0.594 176.886 176.300 -0.014 0.000 1.039 142 R CA 0.170 56.272 56.100 0.004 0.000 1.003 142 R CB 0.549 30.842 30.300 -0.012 0.000 0.959 142 R HN 0.943 nan 8.270 nan 0.000 0.427 143 I N 1.329 121.867 120.570 -0.054 0.000 3.790 143 I HA 0.263 4.433 4.170 0.000 0.000 0.305 143 I C 0.236 176.357 176.117 0.006 0.000 1.253 143 I CA -0.337 60.971 61.300 0.013 0.000 1.355 143 I CB 0.203 38.215 38.000 0.021 0.000 1.137 143 I HN 0.574 nan 8.210 nan 0.000 0.435 144 R N -0.195 120.298 120.500 -0.011 0.000 2.789 144 R HA 0.546 4.886 4.340 0.000 0.000 0.279 144 R C -1.435 174.896 176.300 0.053 0.000 1.010 144 R CA -0.743 55.358 56.100 0.002 0.000 0.855 144 R CB 0.665 30.941 30.300 -0.039 0.000 1.312 144 R HN -0.154 nan 8.270 nan 0.000 0.479 145 T N 0.949 115.541 114.554 0.063 0.000 2.847 145 T HA 0.343 4.693 4.350 0.000 0.000 0.291 145 T C -1.439 173.346 174.700 0.140 0.000 0.998 145 T CA -0.673 61.494 62.100 0.111 0.000 0.967 145 T CB 1.189 70.085 68.868 0.047 0.000 0.954 145 T HN 0.391 nan 8.240 nan 0.000 0.441 146 D N 1.994 122.552 120.400 0.265 0.000 2.210 146 D HA 0.449 5.089 4.640 0.000 0.000 0.249 146 D C -0.306 176.135 176.300 0.234 0.000 1.062 146 D CA -0.356 53.779 54.000 0.225 0.000 0.891 146 D CB 1.659 42.646 40.800 0.312 0.000 1.186 146 D HN 0.188 nan 8.370 nan 0.000 0.432 147 V N 3.384 123.393 119.914 0.159 0.000 2.357 147 V HA 0.309 4.429 4.120 0.000 0.000 0.284 147 V C -0.214 175.973 176.094 0.156 0.000 1.018 147 V CA -0.746 61.644 62.300 0.151 0.000 0.841 147 V CB 1.259 33.128 31.823 0.077 0.000 0.991 147 V HN 0.343 nan 8.190 nan 0.000 0.437 148 I N 5.886 126.601 120.570 0.240 0.000 2.390 148 I HA 0.537 4.707 4.170 0.000 0.000 0.283 148 I C 0.649 176.862 176.117 0.159 0.000 1.016 148 I CA -0.587 60.813 61.300 0.168 0.000 1.151 148 I CB 1.061 39.133 38.000 0.120 0.000 1.293 148 I HN 0.642 nan 8.210 nan 0.000 0.458 149 R N 4.471 125.025 120.500 0.090 0.000 3.336 149 R HA -0.210 4.130 4.340 0.000 0.000 0.260 149 R C 1.057 177.396 176.300 0.065 0.000 1.032 149 R CA 0.769 56.910 56.100 0.069 0.000 0.693 149 R CB -1.862 28.478 30.300 0.067 0.000 1.134 149 R HN 1.171 nan 8.270 nan 0.000 0.433 150 G N -0.867 107.966 108.800 0.055 0.000 2.199 150 G HA2 -0.381 3.579 3.960 0.000 0.000 0.254 150 G HA3 -0.381 3.579 3.960 0.000 0.000 0.254 150 G C -0.021 174.890 174.900 0.019 0.000 0.982 150 G CA 0.698 45.819 45.100 0.034 0.000 0.632 150 G HN 0.502 nan 8.290 nan 0.000 0.529 151 Q N 0.889 120.712 119.800 0.037 0.000 2.322 151 Q HA 0.624 4.964 4.340 0.000 0.000 0.265 151 Q C 0.455 176.383 176.000 -0.120 0.000 0.985 151 Q CA 0.231 55.996 55.803 -0.063 0.000 0.849 151 Q CB 1.226 29.924 28.738 -0.067 0.000 1.274 151 Q HN 0.731 nan 8.270 nan 0.000 0.449 152 G N 2.777 111.456 108.800 -0.203 0.000 2.415 152 G HA2 0.431 4.391 3.960 0.000 0.000 0.269 152 G HA3 0.431 4.391 3.960 0.000 0.000 0.269 152 G C -1.339 173.327 174.900 -0.390 0.000 1.209 152 G CA -0.090 44.924 45.100 -0.144 0.000 0.835 152 G HN 0.574 nan 8.290 nan 0.000 0.534 153 Y N 0.237 120.556 120.300 0.032 0.000 2.329 153 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 153 Y C 0.857 176.757 175.900 -0.001 0.000 0.992 153 Y CA -0.689 57.412 58.100 0.001 0.000 1.151 153 Y CB 2.059 40.503 38.460 -0.027 0.000 1.150 153 Y HN 0.783 nan 8.280 nan 0.000 0.450 154 G N 1.735 110.565 108.800 0.049 0.000 2.442 154 G HA2 0.247 4.207 3.960 0.000 0.000 0.249 154 G HA3 0.247 4.207 3.960 0.000 0.000 0.249 154 G C -1.362 173.319 174.900 -0.366 0.000 1.263 154 G CA -0.249 44.745 45.100 -0.176 0.000 0.846 154 G HN 0.597 nan 8.290 nan 0.000 0.555 155 W N 0.181 121.178 121.300 -0.505 0.000 2.666 155 W HA 0.655 5.315 4.660 -0.000 0.000 0.334 155 W C -0.986 175.164 176.519 -0.614 0.000 1.051 155 W CA -0.417 56.721 57.345 -0.346 0.000 1.224 155 W CB 1.794 31.154 29.460 -0.167 0.000 1.405 155 W HN 0.441 nan 8.180 nan 0.000 0.513 156 Y N 1.169 121.582 120.300 0.189 0.000 2.524 156 Y HA 0.730 5.280 4.550 -0.000 0.000 0.347 156 Y C -0.038 175.936 175.900 0.124 0.000 1.005 156 Y CA -1.640 56.549 58.100 0.148 0.000 1.025 156 Y CB 1.994 40.543 38.460 0.148 0.000 1.275 156 Y HN 0.436 nan 8.280 nan 0.000 0.460 157 A N 2.686 125.600 122.820 0.156 0.000 2.374 157 A HA 0.729 5.049 4.320 0.000 0.000 0.305 157 A C -1.208 176.238 177.584 -0.230 0.000 1.053 157 A CA -0.938 51.025 52.037 -0.123 0.000 0.726 157 A CB 1.397 20.064 19.000 -0.555 0.000 1.229 157 A HN 0.791 nan 8.150 nan 0.000 0.431 158 R N 3.513 123.662 120.500 -0.585 0.000 2.198 158 R HA 0.597 4.938 4.340 0.000 0.000 0.339 158 R C -0.201 175.921 176.300 -0.296 0.000 1.020 158 R CA -0.179 55.466 56.100 -0.759 0.000 0.864 158 R CB -0.310 29.128 30.300 -1.436 0.000 1.105 158 R HN 0.902 nan 8.270 nan 0.000 0.463 159 L N 2.245 123.377 121.223 -0.152 0.000 7.544 159 L HA -0.393 3.947 4.340 0.000 0.000 0.055 159 L C 0.918 177.890 176.870 0.168 0.000 1.403 159 L CA 1.135 55.993 54.840 0.031 0.000 1.513 159 L CB -1.988 40.125 42.059 0.090 0.000 2.856 159 L HN 1.031 nan 8.230 nan 0.000 1.159 160 G N -0.515 108.402 108.800 0.194 0.000 2.693 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 160 G C -0.455 174.511 174.900 0.110 0.000 1.354 160 G CA 0.249 45.480 45.100 0.218 0.000 0.873 160 G HN 0.813 nan 8.290 nan 0.000 0.562 161 N N 0.916 119.527 118.700 -0.149 0.000 3.234 161 N HA 0.477 5.217 4.740 0.000 0.000 0.272 161 N C -1.108 174.097 175.510 -0.509 0.000 1.254 161 N CA 0.239 53.131 53.050 -0.264 0.000 1.087 161 N CB 0.291 38.618 38.487 -0.267 0.000 1.356 161 N HN 0.439 nan 8.380 nan 0.000 0.511 162 Y N -0.961 119.349 120.300 0.016 0.000 2.545 162 Y HA 0.498 5.048 4.550 -0.000 0.000 0.348 162 Y C 0.332 176.243 175.900 0.019 0.000 1.002 162 Y CA -1.256 56.855 58.100 0.019 0.000 1.039 162 Y CB 1.711 40.191 38.460 0.033 0.000 1.271 162 Y HN -0.014 nan 8.280 nan 0.000 0.467 163 V N -1.670 118.353 119.914 0.181 0.000 2.864 163 V HA 0.558 4.678 4.120 0.000 0.000 0.314 163 V C -0.373 175.786 176.094 0.109 0.000 1.073 163 V CA -1.288 61.080 62.300 0.113 0.000 0.956 163 V CB 1.810 33.672 31.823 0.064 0.000 1.023 163 V HN 0.839 nan 8.190 nan 0.000 0.435 164 E N 1.781 122.030 120.200 0.082 0.000 2.452 164 E HA 0.077 4.427 4.350 0.000 0.000 0.261 164 E C 0.547 177.178 176.600 0.052 0.000 0.987 164 E CA 0.276 56.716 56.400 0.067 0.000 0.926 164 E CB 0.585 30.321 29.700 0.059 0.000 0.934 164 E HN 0.945 nan 8.360 nan 0.000 0.452 184 E N 1.572 121.810 120.200 0.063 0.000 2.351 184 E HA 0.021 4.371 4.350 0.000 0.000 0.266 184 E C 0.130 176.757 176.600 0.045 0.000 1.031 184 E CA 0.634 57.087 56.400 0.088 0.000 0.911 184 E CB 1.397 31.173 29.700 0.126 0.000 0.986 184 E HN 0.124 nan 8.360 nan 0.000 0.446 185 T N 3.536 118.126 114.554 0.061 0.000 3.010 185 T HA 0.119 4.469 4.350 0.000 0.000 0.257 185 T C 0.533 175.252 174.700 0.031 0.000 1.020 185 T CA -0.052 62.068 62.100 0.033 0.000 0.938 185 T CB 0.321 69.214 68.868 0.041 0.000 1.049 185 T HN 0.235 nan 8.240 nan 0.000 0.522 186 R N 2.209 122.760 120.500 0.084 0.000 2.441 186 R HA 0.372 4.712 4.340 0.000 0.000 0.284 186 R C -0.122 176.156 176.300 -0.036 0.000 1.070 186 R CA -0.292 55.891 56.100 0.137 0.000 1.047 186 R CB 0.895 31.401 30.300 0.343 0.000 1.016 186 R HN 0.306 nan 8.270 nan 0.000 0.477 187 E N 3.705 123.911 120.200 0.010 0.000 2.167 187 E HA 0.246 4.596 4.350 0.000 0.000 0.284 187 E C -1.241 175.388 176.600 0.048 0.000 1.016 187 E CA -0.317 56.023 56.400 -0.100 0.000 0.817 187 E CB 0.521 30.201 29.700 -0.035 0.000 1.080 187 E HN 0.361 nan 8.360 nan 0.000 0.397 188 F N 0.137 120.099 119.950 0.021 0.000 2.741 188 F HA 0.327 4.854 4.527 0.000 0.000 0.313 188 F C -1.107 174.703 175.800 0.017 0.000 1.153 188 F CA -1.278 56.737 58.000 0.026 0.000 0.931 188 F CB 0.650 39.669 39.000 0.031 0.000 1.335 188 F HN 0.179 nan 8.300 nan 0.000 0.460 189 Q N 1.471 121.460 119.800 0.315 0.000 2.286 189 Q HA 0.606 4.946 4.340 0.000 0.000 0.257 189 Q C -1.359 174.731 176.000 0.150 0.000 0.941 189 Q CA -0.351 55.547 55.803 0.159 0.000 0.912 189 Q CB 1.645 30.480 28.738 0.162 0.000 1.192 189 Q HN 0.600 nan 8.270 nan 0.000 0.410 190 L N 2.746 123.931 121.223 -0.064 0.000 2.417 190 L HA 0.417 4.757 4.340 0.000 0.000 0.259 190 L C -0.662 175.790 176.870 -0.697 0.000 1.023 190 L CA -0.126 54.554 54.840 -0.267 0.000 0.901 190 L CB 0.896 42.796 42.059 -0.266 0.000 1.227 190 L HN 0.754 nan 8.230 nan 0.000 0.454 191 S N -1.212 114.173 115.700 -0.526 0.000 2.661 191 S HA 0.372 4.842 4.470 0.000 0.000 0.268 191 S C -0.189 174.427 174.600 0.026 0.000 1.162 191 S CA -0.903 57.025 58.200 -0.453 0.000 0.817 191 S CB 1.485 64.544 63.200 -0.234 0.000 1.141 191 S HN 0.321 nan 8.310 nan 0.000 0.477 192 D N 0.227 120.735 120.400 0.180 0.000 2.323 192 D HA 0.220 4.860 4.640 0.000 0.000 0.209 192 D C -0.013 176.294 176.300 0.012 0.000 0.973 192 D CA 0.927 55.065 54.000 0.230 0.000 0.874 192 D CB 0.021 41.018 40.800 0.328 0.000 0.930 192 D HN 0.367 nan 8.370 nan 0.000 0.521 193 L N 1.502 122.665 121.223 -0.099 0.000 2.406 193 L HA 0.456 4.796 4.340 0.000 0.000 0.272 193 L C -0.308 176.444 176.870 -0.197 0.000 0.980 193 L CA -0.828 53.877 54.840 -0.224 0.000 0.831 193 L CB 2.291 44.145 42.059 -0.342 0.000 1.253 193 L HN -0.163 nan 8.230 nan 0.000 0.406 194 I N -1.972 118.510 120.570 -0.147 0.000 2.646 194 I HA 0.495 4.665 4.170 0.000 0.000 0.299 194 I C -0.319 175.772 176.117 -0.044 0.000 1.036 194 I CA -0.763 60.480 61.300 -0.094 0.000 1.074 194 I CB 1.712 39.755 38.000 0.073 0.000 1.258 194 I HN 0.454 nan 8.210 nan 0.000 0.430 195 H N 4.297 123.486 119.070 0.198 0.000 2.899 195 H HA 0.281 4.837 4.556 -0.000 0.000 0.303 195 H C -1.565 173.991 175.328 0.379 0.000 1.042 195 H CA 0.433 56.623 56.048 0.236 0.000 1.479 195 H CB 0.489 30.378 29.762 0.212 0.000 1.493 195 H HN 0.692 nan 8.280 nan 0.000 0.534 196 Y N 3.345 123.756 120.300 0.185 0.000 2.474 196 Y HA 0.187 4.737 4.550 -0.000 0.000 0.326 196 Y C -2.735 173.100 175.900 -0.108 0.000 1.160 196 Y CA -2.261 55.807 58.100 -0.053 0.000 1.056 196 Y CB 2.122 40.552 38.460 -0.051 0.000 1.330 196 Y HN 0.401 nan 8.280 nan 0.000 0.447 197 P HA 0.171 nan 4.420 nan 0.000 0.271 197 P C -0.850 176.389 177.300 -0.102 0.000 1.233 197 P CA 0.270 63.254 63.100 -0.193 0.000 0.764 197 P CB 0.288 31.846 31.700 -0.237 0.000 0.825 198 I N 4.669 125.256 120.570 0.028 0.000 2.315 198 I HA 0.063 4.233 4.170 0.000 0.000 0.291 198 I C 1.608 177.713 176.117 -0.019 0.000 1.006 198 I CA -0.501 60.801 61.300 0.003 0.000 1.265 198 I CB 1.198 39.239 38.000 0.069 0.000 1.387 198 I HN 0.148 nan 8.210 nan 0.000 0.475 199 V N 5.613 125.370 119.914 -0.262 0.000 2.283 199 V HA 0.055 4.175 4.120 0.000 0.000 0.243 199 V C 0.962 177.179 176.094 0.206 0.000 1.039 199 V CA 1.613 63.767 62.300 -0.242 0.000 1.016 199 V CB -0.162 31.325 31.823 -0.561 0.000 0.650 199 V HN 0.883 nan 8.190 nan 0.000 0.449 200 A N -0.320 122.566 122.820 0.109 0.000 2.572 200 A HA 0.791 5.111 4.320 0.000 0.000 0.295 200 A C -1.212 176.429 177.584 0.095 0.000 1.072 200 A CA -0.575 51.557 52.037 0.158 0.000 0.691 200 A CB 1.673 20.822 19.000 0.248 0.000 1.291 200 A HN 0.405 nan 8.150 nan 0.000 0.404 201 L N -0.702 120.521 121.223 0.001 0.000 2.354 201 L HA 1.086 5.426 4.340 0.000 0.000 0.264 201 L C 0.018 176.648 176.870 -0.399 0.000 1.008 201 L CA -0.366 54.358 54.840 -0.194 0.000 0.819 201 L CB 2.152 44.153 42.059 -0.097 0.000 1.339 201 L HN 1.312 nan 8.230 nan 0.000 0.420 202 G N -0.040 108.187 108.800 -0.955 0.000 2.554 202 G HA2 0.510 4.470 3.960 0.000 0.000 0.306 202 G HA3 0.510 4.470 3.960 0.000 0.000 0.306 202 G C -1.991 172.498 174.900 -0.685 0.000 1.320 202 G CA -0.129 44.479 45.100 -0.821 0.000 0.800 202 G HN 0.826 nan 8.290 nan 0.000 0.481 203 S N -1.977 113.546 115.700 -0.296 0.000 2.568 203 S HA 0.490 4.960 4.470 0.000 0.000 0.302 203 S C 0.498 175.102 174.600 0.006 0.000 1.082 203 S CA -0.396 57.517 58.200 -0.480 0.000 1.009 203 S CB 1.373 64.194 63.200 -0.632 0.000 1.069 203 S HN 0.880 nan 8.310 nan 0.000 0.500 204 C N 2.456 121.721 119.300 -0.057 0.000 2.791 204 C HA 0.301 4.761 4.460 0.000 0.000 0.270 204 C C 0.928 175.957 174.990 0.066 0.000 1.257 204 C CA -0.259 58.818 59.018 0.099 0.000 1.699 204 C CB -2.315 25.492 27.740 0.113 0.000 1.904 204 C HN 0.943 nan 8.230 nan 0.000 0.603 205 H N 1.821 120.818 119.070 -0.121 0.000 2.970 205 H HA 0.452 5.008 4.556 0.000 0.000 0.226 205 H C -0.014 175.295 175.328 -0.032 0.000 1.909 205 H CA 0.001 56.002 56.048 -0.078 0.000 1.388 205 H CB -0.887 28.810 29.762 -0.108 0.000 1.773 205 H HN 0.407 nan 8.280 nan 0.000 0.559 206 L N 1.663 122.846 121.223 -0.067 0.000 2.375 206 L HA 0.484 4.824 4.340 0.000 0.000 0.268 206 L C 0.740 177.535 176.870 -0.124 0.000 1.058 206 L CA -0.762 54.031 54.840 -0.080 0.000 0.803 206 L CB 1.708 43.780 42.059 0.022 0.000 1.212 206 L HN 0.469 nan 8.230 nan 0.000 0.451 207 T N -1.894 112.595 114.554 -0.109 0.000 2.887 207 T HA 0.605 4.955 4.350 0.000 0.000 0.292 207 T C -0.256 174.402 174.700 -0.070 0.000 1.087 207 T CA -1.176 60.867 62.100 -0.096 0.000 1.009 207 T CB 1.710 70.512 68.868 -0.110 0.000 1.203 207 T HN 0.614 nan 8.240 nan 0.000 0.518 208 R N 0.000 120.465 120.500 -0.058 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 208 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535