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_B 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 EGXXXXXXXX XXXXXXXXXE 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 0.000 174.816 174.700 0.193 0.000 1.109 5 T CA 0.000 62.189 62.100 0.149 0.000 1.349 5 T CB 0.000 68.952 68.868 0.139 0.000 0.612 6 W N 3.934 125.276 121.300 0.069 0.000 2.381 6 W HA 0.308 4.968 4.660 0.000 0.000 0.321 6 W C -0.699 175.870 176.519 0.084 0.000 1.407 6 W CA -0.126 57.281 57.345 0.103 0.000 1.274 6 W CB 0.707 30.293 29.460 0.211 0.000 1.310 6 W HN 0.682 nan 8.180 nan 0.000 0.551 7 Q N 5.582 124.971 119.800 -0.685 0.000 2.290 7 Q HA 0.133 4.473 4.340 0.000 0.000 0.259 7 Q C -0.088 175.268 176.000 -1.073 0.000 0.941 7 Q CA -0.648 54.767 55.803 -0.647 0.000 0.912 7 Q CB 2.070 30.578 28.738 -0.382 0.000 1.244 7 Q HN 0.449 nan 8.270 nan 0.000 0.441 8 V N 3.977 123.556 119.914 -0.558 0.000 2.814 8 V HA -0.071 4.049 4.120 0.000 0.000 0.307 8 V C 0.107 176.052 176.094 -0.248 0.000 1.089 8 V CA 0.138 62.274 62.300 -0.274 0.000 1.212 8 V CB 0.258 32.055 31.823 -0.042 0.000 0.912 8 V HN 0.574 nan 8.190 nan 0.000 0.497 9 R N 4.700 125.142 120.500 -0.097 0.000 2.242 9 R HA 0.233 4.573 4.340 0.000 0.000 0.334 9 R C -0.398 175.898 176.300 -0.007 0.000 1.071 9 R CA -0.365 55.717 56.100 -0.031 0.000 0.922 9 R CB 0.005 30.362 30.300 0.095 0.000 1.023 9 R HN 0.722 nan 8.270 nan 0.000 0.458 10 D N 4.226 124.605 120.400 -0.036 0.000 2.393 10 D HA 0.075 4.715 4.640 0.000 0.000 0.232 10 D C 0.343 176.626 176.300 -0.028 0.000 1.192 10 D CA -0.217 53.762 54.000 -0.036 0.000 0.882 10 D CB 0.599 41.375 40.800 -0.040 0.000 1.038 10 D HN 0.448 nan 8.370 nan 0.000 0.499 11 L N 3.816 125.021 121.223 -0.029 0.000 2.818 11 L HA 0.280 4.620 4.340 0.000 0.000 0.243 11 L C 2.094 178.950 176.870 -0.023 0.000 1.185 11 L CA -0.319 54.503 54.840 -0.029 0.000 0.988 11 L CB 0.190 42.273 42.059 0.040 0.000 1.292 11 L HN 0.179 nan 8.230 nan 0.000 0.519 12 R N 0.387 120.884 120.500 -0.005 0.000 2.159 12 R HA -0.071 4.269 4.340 0.000 0.000 0.237 12 R C 1.760 178.090 176.300 0.051 0.000 1.131 12 R CA 0.931 57.067 56.100 0.060 0.000 0.982 12 R CB -0.056 30.335 30.300 0.153 0.000 0.868 12 R HN 0.328 nan 8.270 nan 0.000 0.453 13 R N 0.408 120.916 120.500 0.013 0.000 2.299 13 R HA 0.120 4.460 4.340 0.000 0.000 0.197 13 R C 0.498 176.785 176.300 -0.022 0.000 0.971 13 R CA 0.423 56.525 56.100 0.002 0.000 1.030 13 R CB 0.161 30.456 30.300 -0.009 0.000 0.932 13 R HN 0.211 nan 8.270 nan 0.000 0.477 14 I N 2.301 122.844 120.570 -0.045 0.000 2.269 14 I HA 0.073 4.243 4.170 0.000 0.000 0.293 14 I C 1.097 177.211 176.117 -0.004 0.000 1.106 14 I CA 0.007 61.269 61.300 -0.064 0.000 1.248 14 I CB 0.676 38.574 38.000 -0.169 0.000 1.444 14 I HN -0.113 nan 8.210 nan 0.000 0.497 15 L N 5.228 126.453 121.223 0.002 0.000 2.616 15 L HA 0.277 4.617 4.340 0.000 0.000 0.229 15 L C 0.900 177.780 176.870 0.016 0.000 1.110 15 L CA -0.075 54.778 54.840 0.021 0.000 0.884 15 L CB -0.237 41.835 42.059 0.022 0.000 1.115 15 L HN 0.477 nan 8.230 nan 0.000 0.481 16 R N -0.014 120.486 120.500 -0.000 0.000 2.340 16 R HA 0.183 4.523 4.340 0.000 0.000 0.300 16 R C 1.103 177.378 176.300 -0.043 0.000 1.069 16 R CA -0.409 55.681 56.100 -0.016 0.000 0.984 16 R CB 1.807 32.097 30.300 -0.016 0.000 1.003 16 R HN -0.150 nan 8.270 nan 0.000 0.459 17 V N 2.049 121.916 119.914 -0.078 0.000 2.255 17 V HA -0.313 3.807 4.120 0.000 0.000 0.247 17 V C 2.372 178.289 176.094 -0.295 0.000 1.051 17 V CA 2.594 64.776 62.300 -0.196 0.000 1.018 17 V CB -0.491 31.198 31.823 -0.224 0.000 0.641 17 V HN 0.974 nan 8.190 nan 0.000 0.445 18 S N -0.823 114.753 115.700 -0.207 0.000 2.402 18 S HA -0.244 4.226 4.470 0.000 0.000 0.229 18 S C 1.910 176.449 174.600 -0.103 0.000 1.021 18 S CA 1.709 59.800 58.200 -0.182 0.000 0.974 18 S CB -0.435 62.694 63.200 -0.119 0.000 0.800 18 S HN 0.694 nan 8.310 nan 0.000 0.484 19 E N 0.479 120.655 120.200 -0.040 0.000 2.047 19 E HA -0.094 4.256 4.350 0.000 0.000 0.191 19 E C 2.043 178.724 176.600 0.135 0.000 0.987 19 E CA 1.170 57.610 56.400 0.066 0.000 0.799 19 E CB -0.207 29.526 29.700 0.056 0.000 0.752 19 E HN 0.482 nan 8.360 nan 0.000 0.449 20 L N 1.369 122.609 121.223 0.028 0.000 2.017 20 L HA -0.184 4.156 4.340 0.000 0.000 0.208 20 L C 2.259 179.161 176.870 0.054 0.000 1.073 20 L CA 1.713 56.594 54.840 0.069 0.000 0.745 20 L CB -0.252 41.852 42.059 0.076 0.000 0.894 20 L HN -0.028 nan 8.230 nan 0.000 0.432 21 R N -0.911 119.485 120.500 -0.173 0.000 2.105 21 R HA -0.231 4.109 4.340 0.000 0.000 0.239 21 R C 2.308 178.589 176.300 -0.031 0.000 1.135 21 R CA 1.790 57.762 56.100 -0.214 0.000 0.967 21 R CB -0.495 29.519 30.300 -0.477 0.000 0.861 21 R HN 0.610 nan 8.270 nan 0.000 0.442 22 Q N 0.235 120.025 119.800 -0.016 0.000 2.002 22 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 22 Q C 1.880 177.882 176.000 0.004 0.000 0.988 22 Q CA 1.553 57.346 55.803 -0.016 0.000 0.843 22 Q CB -0.076 28.639 28.738 -0.039 0.000 0.908 22 Q HN 0.565 nan 8.270 nan 0.000 0.420 23 H N 0.002 119.094 119.070 0.037 0.000 2.421 23 H HA -0.107 4.449 4.556 0.000 0.000 0.298 23 H C 2.227 177.623 175.328 0.113 0.000 1.087 23 H CA 1.367 57.458 56.048 0.073 0.000 1.330 23 H CB 0.119 29.928 29.762 0.077 0.000 1.388 23 H HN 0.317 nan 8.280 nan 0.000 0.526 24 L N 0.100 121.468 121.223 0.243 0.000 2.109 24 L HA -0.118 4.222 4.340 0.000 0.000 0.207 24 L C 2.807 179.773 176.870 0.160 0.000 1.086 24 L CA 0.752 55.733 54.840 0.235 0.000 0.760 24 L CB -0.192 42.049 42.059 0.303 0.000 0.910 24 L HN 0.110 nan 8.230 nan 0.000 0.437 25 R N -0.483 120.085 120.500 0.113 0.000 2.081 25 R HA -0.217 4.123 4.340 0.000 0.000 0.235 25 R C 2.318 178.656 176.300 0.063 0.000 1.131 25 R CA 1.461 57.604 56.100 0.071 0.000 0.960 25 R CB -0.219 30.103 30.300 0.037 0.000 0.856 25 R HN 0.222 nan 8.270 nan 0.000 0.436 26 Q N 0.428 120.264 119.800 0.060 0.000 2.079 26 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 26 Q C 1.889 177.971 176.000 0.136 0.000 0.974 26 Q CA 1.905 57.746 55.803 0.064 0.000 0.840 26 Q CB -0.239 28.507 28.738 0.014 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.430 27 A N 0.671 123.604 122.820 0.188 0.000 1.883 27 A HA -0.239 4.081 4.320 0.000 0.000 0.217 27 A C 2.166 179.867 177.584 0.195 0.000 1.186 27 A CA 1.793 54.004 52.037 0.290 0.000 0.624 27 A CB -0.694 18.483 19.000 0.294 0.000 0.822 27 A HN 0.409 nan 8.150 nan 0.000 0.444 28 R N -0.858 119.706 120.500 0.107 0.000 2.073 28 R HA -0.124 4.216 4.340 0.000 0.000 0.234 28 R C 2.159 178.475 176.300 0.028 0.000 1.134 28 R CA 2.068 58.194 56.100 0.044 0.000 0.952 28 R CB -0.658 29.654 30.300 0.021 0.000 0.850 28 R HN 0.512 nan 8.270 nan 0.000 0.433 29 T N 1.190 115.766 114.554 0.038 0.000 2.708 29 T HA -0.123 4.227 4.350 0.000 0.000 0.266 29 T C 1.157 175.865 174.700 0.014 0.000 1.037 29 T CA 1.683 63.791 62.100 0.014 0.000 1.146 29 T CB -0.358 68.523 68.868 0.021 0.000 0.865 29 T HN 0.340 nan 8.240 nan 0.000 0.435 30 D N 0.404 120.858 120.400 0.090 0.000 2.144 30 D HA -0.018 4.622 4.640 0.000 0.000 0.200 30 D C 1.678 177.982 176.300 0.006 0.000 0.978 30 D CA 0.587 54.680 54.000 0.156 0.000 0.833 30 D CB -0.477 40.549 40.800 0.377 0.000 0.961 30 D HN 0.305 nan 8.370 nan 0.000 0.470 31 F N 1.699 121.377 119.950 -0.453 0.000 2.102 31 F HA -0.080 4.447 4.527 0.000 0.000 0.298 31 F C 2.332 177.818 175.800 -0.523 0.000 1.105 31 F CA 1.229 58.642 58.000 -0.978 0.000 1.239 31 F CB -0.091 38.193 39.000 -1.193 0.000 0.991 31 F HN -0.225 nan 8.300 nan 0.000 0.474 32 R N 0.218 120.495 120.500 -0.372 0.000 2.127 32 R HA -0.173 4.167 4.340 0.000 0.000 0.238 32 R C 2.417 178.511 176.300 -0.344 0.000 1.134 32 R CA 1.624 57.504 56.100 -0.367 0.000 0.975 32 R CB -0.572 29.620 30.300 -0.181 0.000 0.865 32 R HN 0.472 nan 8.270 nan 0.000 0.447 33 S N -0.634 114.919 115.700 -0.245 0.000 2.474 33 S HA -0.101 4.369 4.470 0.000 0.000 0.235 33 S C 1.716 176.186 174.600 -0.216 0.000 0.997 33 S CA 1.379 59.475 58.200 -0.174 0.000 0.949 33 S CB -0.280 62.872 63.200 -0.080 0.000 0.766 33 S HN 0.533 nan 8.310 nan 0.000 0.517 34 T N -0.867 113.478 114.554 -0.348 0.000 3.129 34 T HA 0.342 4.692 4.350 0.000 0.000 0.251 34 T C 1.025 175.440 174.700 -0.476 0.000 1.117 34 T CA -0.089 61.799 62.100 -0.354 0.000 1.034 34 T CB -0.392 68.275 68.868 -0.334 0.000 0.968 34 T HN 0.444 nan 8.240 nan 0.000 0.526 35 L N 1.748 122.668 121.223 -0.504 0.000 2.965 35 L HA 0.339 4.679 4.340 0.000 0.000 0.254 35 L C 2.184 178.847 176.870 -0.344 0.000 1.220 35 L CA -0.020 54.511 54.840 -0.514 0.000 1.023 35 L CB 0.076 41.797 42.059 -0.563 0.000 1.355 35 L HN 0.324 nan 8.230 nan 0.000 0.545 36 S N -1.211 114.333 115.700 -0.260 0.000 2.436 36 S HA -0.058 4.412 4.470 0.000 0.000 0.228 36 S C 1.696 176.222 174.600 -0.124 0.000 1.014 36 S CA 0.258 58.357 58.200 -0.168 0.000 0.950 36 S CB 0.103 63.229 63.200 -0.124 0.000 0.784 36 S HN 0.391 nan 8.310 nan 0.000 0.504 37 Q N 0.516 120.245 119.800 -0.119 0.000 2.226 37 Q HA 0.372 4.712 4.340 0.000 0.000 0.199 37 Q C 0.290 176.349 176.000 0.098 0.000 0.945 37 Q CA 0.557 56.366 55.803 0.010 0.000 0.861 37 Q CB 0.085 28.886 28.738 0.105 0.000 0.953 37 Q HN 0.815 nan 8.270 nan 0.000 0.490 38 F N -2.405 117.467 119.950 -0.131 0.000 2.654 38 F HA 0.487 5.014 4.527 0.000 0.000 0.308 38 F C 0.116 175.782 175.800 -0.224 0.000 1.108 38 F CA -1.228 56.667 58.000 -0.174 0.000 0.957 38 F CB 1.016 39.947 39.000 -0.114 0.000 1.309 38 F HN -0.284 nan 8.300 nan 0.000 0.446 39 V N -1.599 118.210 119.914 -0.176 0.000 3.432 39 V HA 0.378 4.498 4.120 0.000 0.000 0.298 39 V C 0.022 176.110 176.094 -0.010 0.000 1.464 39 V CA -0.192 61.991 62.300 -0.194 0.000 1.046 39 V CB -1.447 30.276 31.823 -0.166 0.000 0.887 39 V HN 0.773 nan 8.190 nan 0.000 0.441 40 Y N 1.288 121.668 120.300 0.133 0.000 2.335 40 Y HA 0.403 4.953 4.550 0.000 0.000 0.348 40 Y C 1.074 176.993 175.900 0.032 0.000 1.280 40 Y CA 0.790 58.856 58.100 -0.057 0.000 1.504 40 Y CB 0.415 38.614 38.460 -0.436 0.000 1.366 40 Y HN 0.332 nan 8.280 nan 0.000 0.621 41 F N -2.361 117.710 119.950 0.202 0.000 3.064 41 F HA 0.349 4.876 4.527 0.000 0.000 0.384 41 F C -0.848 175.161 175.800 0.349 0.000 1.083 41 F CA -0.866 57.266 58.000 0.221 0.000 1.037 41 F CB 0.093 39.134 39.000 0.067 0.000 1.322 41 F HN 0.272 nan 8.300 nan 0.000 0.535 42 N N 1.300 120.050 118.700 0.084 0.000 2.352 42 N HA 0.361 5.101 4.740 0.000 0.000 0.291 42 N C -0.850 174.765 175.510 0.175 0.000 1.040 42 N CA -0.409 52.748 53.050 0.178 0.000 0.864 42 N CB 1.420 39.964 38.487 0.094 0.000 1.440 42 N HN -0.022 nan 8.380 nan 0.000 0.483 43 R N 1.037 121.555 120.500 0.030 0.000 2.679 43 R HA 0.071 4.411 4.340 0.000 0.000 0.268 43 R C 0.166 176.396 176.300 -0.118 0.000 1.044 43 R CA -0.045 55.929 56.100 -0.210 0.000 1.105 43 R CB 0.257 30.413 30.300 -0.239 0.000 0.989 43 R HN 0.636 nan 8.270 nan 0.000 0.447 44 S N 0.691 116.288 115.700 -0.172 0.000 2.564 44 S HA 0.069 4.539 4.470 0.000 0.000 0.278 44 S C 1.468 176.013 174.600 -0.092 0.000 1.333 44 S CA -0.771 57.361 58.200 -0.113 0.000 1.048 44 S CB 0.815 63.937 63.200 -0.130 0.000 0.900 44 S HN 0.307 nan 8.310 nan 0.000 0.505 45 V N 5.135 125.010 119.914 -0.065 0.000 2.407 45 V HA -0.081 4.039 4.120 0.000 0.000 0.245 45 V C 2.323 178.380 176.094 -0.061 0.000 1.041 45 V CA 1.656 63.923 62.300 -0.055 0.000 1.040 45 V CB -0.768 31.027 31.823 -0.047 0.000 0.671 45 V HN 0.844 nan 8.190 nan 0.000 0.455 46 V N -0.035 119.840 119.914 -0.066 0.000 2.427 46 V HA -0.084 4.036 4.120 0.000 0.000 0.248 46 V C 0.798 176.852 176.094 -0.068 0.000 1.051 46 V CA 1.375 63.638 62.300 -0.061 0.000 1.048 46 V CB -0.652 31.136 31.823 -0.058 0.000 0.666 46 V HN 0.625 nan 8.190 nan 0.000 0.456 47 N N 0.319 118.967 118.700 -0.086 0.000 2.716 47 N HA 0.253 4.993 4.740 0.000 0.000 0.253 47 N C -2.416 173.013 175.510 -0.134 0.000 1.170 47 N CA -0.966 52.024 53.050 -0.099 0.000 0.807 47 N CB 2.116 40.544 38.487 -0.099 0.000 1.183 47 N HN 0.202 nan 8.380 nan 0.000 0.524 48 P HA -0.014 nan 4.420 nan 0.000 0.225 48 P C 0.741 177.923 177.300 -0.198 0.000 1.148 48 P CA 0.920 63.932 63.100 -0.147 0.000 0.779 48 P CB 0.390 32.028 31.700 -0.103 0.000 0.780 49 N N -0.930 117.660 118.700 -0.183 0.000 2.467 49 N HA 0.102 4.842 4.740 0.000 0.000 0.184 49 N C 0.760 176.096 175.510 -0.290 0.000 1.106 49 N CA 0.320 53.247 53.050 -0.205 0.000 0.892 49 N CB 0.139 38.544 38.487 -0.136 0.000 0.969 49 N HN 0.125 nan 8.380 nan 0.000 0.454 50 A N -0.472 122.153 122.820 -0.324 0.000 2.414 50 A HA 0.698 5.018 4.320 0.000 0.000 0.278 50 A C -1.222 176.033 177.584 -0.547 0.000 1.228 50 A CA -0.535 51.272 52.037 -0.384 0.000 0.857 50 A CB 0.706 19.576 19.000 -0.216 0.000 1.389 50 A HN 0.063 nan 8.150 nan 0.000 0.452 51 Y N 0.366 120.468 120.300 -0.329 0.000 2.453 51 Y HA 0.397 4.947 4.550 0.000 0.000 0.326 51 Y C 0.781 176.460 175.900 -0.369 0.000 1.186 51 Y CA -0.251 57.617 58.100 -0.388 0.000 1.200 51 Y CB 1.099 39.192 38.460 -0.611 0.000 1.247 51 Y HN 0.888 nan 8.280 nan 0.000 0.482 52 D N -0.787 119.566 120.400 -0.079 0.000 2.325 52 D HA -0.040 4.600 4.640 0.000 0.000 0.262 52 D C 0.002 176.289 176.300 -0.021 0.000 1.263 52 D CA -0.007 53.963 54.000 -0.051 0.000 1.020 52 D CB 0.428 41.231 40.800 0.005 0.000 1.117 52 D HN 0.457 nan 8.370 nan 0.000 0.545 53 D N -1.456 119.020 120.400 0.126 0.000 2.340 53 D HA -0.005 4.635 4.640 0.000 0.000 0.220 53 D C -0.074 176.453 176.300 0.379 0.000 1.039 53 D CA 0.198 54.363 54.000 0.275 0.000 0.866 53 D CB 0.075 41.029 40.800 0.256 0.000 0.913 53 D HN 0.533 nan 8.370 nan 0.000 0.523 54 E N 0.681 121.026 120.200 0.242 0.000 2.259 54 E HA 0.244 4.594 4.350 0.000 0.000 0.281 54 E C -1.055 175.647 176.600 0.170 0.000 1.027 54 E CA -0.555 55.915 56.400 0.117 0.000 0.838 54 E CB 0.547 30.276 29.700 0.048 0.000 1.066 54 E HN 0.020 nan 8.360 nan 0.000 0.401 55 Y N 1.802 122.202 120.300 0.165 0.000 2.562 55 Y HA 0.473 5.023 4.550 0.000 0.000 0.345 55 Y C -1.328 174.672 175.900 0.166 0.000 1.045 55 Y CA -1.410 56.745 58.100 0.093 0.000 1.028 55 Y CB 0.652 38.958 38.460 -0.257 0.000 1.297 55 Y HN 0.272 nan 8.280 nan 0.000 0.463 56 L N 3.460 124.856 121.223 0.288 0.000 2.417 56 L HA 0.324 4.664 4.340 0.000 0.000 0.268 56 L C -0.308 176.638 176.870 0.127 0.000 1.158 56 L CA -0.690 54.216 54.840 0.111 0.000 0.819 56 L CB 0.745 42.808 42.059 0.007 0.000 1.112 56 L HN 0.629 nan 8.230 nan 0.000 0.458 57 L N 2.341 123.585 121.223 0.035 0.000 2.282 57 L HA 0.132 4.472 4.340 0.000 0.000 0.287 57 L C 1.357 178.206 176.870 -0.036 0.000 1.075 57 L CA -0.213 54.644 54.840 0.027 0.000 0.839 57 L CB 1.200 43.254 42.059 -0.008 0.000 1.219 57 L HN 0.835 nan 8.230 nan 0.000 0.434 58 S N -0.098 115.570 115.700 -0.053 0.000 2.423 58 S HA -0.138 4.332 4.470 0.000 0.000 0.231 58 S C 0.944 175.486 174.600 -0.098 0.000 1.014 58 S CA 0.933 59.066 58.200 -0.110 0.000 0.965 58 S CB -0.022 63.086 63.200 -0.153 0.000 0.785 58 S HN 0.625 nan 8.310 nan 0.000 0.495 59 D N 1.172 121.528 120.400 -0.074 0.000 2.339 59 D HA 0.198 4.838 4.640 0.000 0.000 0.217 59 D C 0.629 176.889 176.300 -0.065 0.000 1.050 59 D CA 0.154 54.114 54.000 -0.066 0.000 0.856 59 D CB -0.038 40.731 40.800 -0.052 0.000 0.922 59 D HN 0.571 nan 8.370 nan 0.000 0.518 60 Q N 0.634 120.386 119.800 -0.081 0.000 2.417 60 Q HA 0.241 4.581 4.340 0.000 0.000 0.241 60 Q C 0.453 176.387 176.000 -0.111 0.000 1.008 60 Q CA -0.092 55.649 55.803 -0.104 0.000 0.901 60 Q CB 1.256 29.902 28.738 -0.153 0.000 1.259 60 Q HN 0.045 nan 8.270 nan 0.000 0.489 61 R N 0.602 121.032 120.500 -0.116 0.000 2.707 61 R HA 0.225 4.565 4.340 0.000 0.000 0.270 61 R C -0.106 176.071 176.300 -0.205 0.000 1.083 61 R CA -0.410 55.621 56.100 -0.115 0.000 1.182 61 R CB 0.210 30.468 30.300 -0.070 0.000 1.084 61 R HN 0.454 nan 8.270 nan 0.000 0.528 62 L N 1.526 122.615 121.223 -0.223 0.000 2.453 62 L HA 0.099 4.439 4.340 0.000 0.000 0.272 62 L C 0.764 177.261 176.870 -0.622 0.000 1.182 62 L CA 0.206 54.802 54.840 -0.407 0.000 0.858 62 L CB 0.446 42.267 42.059 -0.396 0.000 1.120 62 L HN 0.782 nan 8.230 nan 0.000 0.474 63 T N -0.904 113.216 114.554 -0.723 0.000 2.942 63 T HA 0.598 4.948 4.350 0.000 0.000 0.289 63 T C -0.839 173.306 174.700 -0.926 0.000 1.044 63 T CA -0.790 60.858 62.100 -0.755 0.000 1.023 63 T CB 1.373 69.919 68.868 -0.537 0.000 1.123 63 T HN 0.229 nan 8.240 nan 0.000 0.512 64 Y N -0.433 119.669 120.300 -0.330 0.000 2.376 64 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 64 Y C -0.432 175.254 175.900 -0.356 0.000 0.965 64 Y CA -1.217 56.633 58.100 -0.416 0.000 1.078 64 Y CB 2.093 40.141 38.460 -0.687 0.000 1.193 64 Y HN 0.459 nan 8.280 nan 0.000 0.452 65 V N 4.285 124.112 119.914 -0.146 0.000 2.378 65 V HA 0.280 4.400 4.120 0.000 0.000 0.288 65 V C -0.898 175.196 176.094 -0.000 0.000 1.016 65 V CA -1.174 61.130 62.300 0.007 0.000 0.840 65 V CB 0.312 32.167 31.823 0.052 0.000 0.994 65 V HN 0.594 nan 8.190 nan 0.000 0.431 66 Y N 4.331 124.799 120.300 0.280 0.000 2.319 66 Y HA 0.572 5.123 4.550 0.000 0.000 0.328 66 Y C 0.472 176.618 175.900 0.410 0.000 1.133 66 Y CA -0.239 58.041 58.100 0.299 0.000 1.265 66 Y CB 1.548 40.088 38.460 0.134 0.000 1.218 66 Y HN 0.555 nan 8.280 nan 0.000 0.508 67 V N -0.270 119.925 119.914 0.468 0.000 3.181 67 V HA 0.535 4.655 4.120 0.000 0.000 0.308 67 V C -0.692 175.624 176.094 0.369 0.000 1.214 67 V CA -1.301 61.223 62.300 0.372 0.000 1.053 67 V CB 2.005 33.976 31.823 0.247 0.000 1.069 67 V HN 0.742 nan 8.190 nan 0.000 0.441 68 D N 0.006 120.569 120.400 0.272 0.000 2.377 68 D HA 0.091 4.731 4.640 0.000 0.000 0.245 68 D C 0.702 177.031 176.300 0.048 0.000 1.196 68 D CA 0.037 54.171 54.000 0.224 0.000 0.962 68 D CB 1.890 42.781 40.800 0.151 0.000 1.127 68 D HN 0.847 nan 8.370 nan 0.000 0.471 69 E N -0.365 119.752 120.200 -0.138 0.000 2.118 69 E HA -0.160 4.190 4.350 0.000 0.000 0.195 69 E C 1.900 178.266 176.600 -0.390 0.000 0.992 69 E CA 0.967 56.931 56.400 -0.727 0.000 0.804 69 E CB 0.169 29.520 29.700 -0.582 0.000 0.741 69 E HN 0.384 nan 8.360 nan 0.000 0.458 70 V N 0.154 119.976 119.914 -0.154 0.000 2.346 70 V HA -0.192 3.928 4.120 0.000 0.000 0.244 70 V C 2.302 178.387 176.094 -0.015 0.000 1.037 70 V CA 2.033 64.289 62.300 -0.074 0.000 1.029 70 V CB -0.576 31.234 31.823 -0.021 0.000 0.663 70 V HN 0.340 nan 8.190 nan 0.000 0.454 71 T N 0.631 115.213 114.554 0.047 0.000 2.788 71 T HA -0.154 4.196 4.350 0.000 0.000 0.268 71 T C 2.071 176.802 174.700 0.052 0.000 1.044 71 T CA 1.517 63.697 62.100 0.132 0.000 1.139 71 T CB -0.417 68.584 68.868 0.222 0.000 0.867 71 T HN 0.549 nan 8.240 nan 0.000 0.454 72 A N 1.474 124.280 122.820 -0.023 0.000 1.908 72 A HA -0.217 4.103 4.320 0.000 0.000 0.218 72 A C 2.278 179.821 177.584 -0.068 0.000 1.181 72 A CA 1.715 53.718 52.037 -0.057 0.000 0.627 72 A CB -0.575 18.338 19.000 -0.146 0.000 0.818 72 A HN 0.588 nan 8.150 nan 0.000 0.445 73 Q N -0.592 119.152 119.800 -0.092 0.000 2.062 73 Q HA 0.073 4.413 4.340 0.000 0.000 0.196 73 Q C 2.143 178.131 176.000 -0.020 0.000 0.967 73 Q CA 1.104 56.870 55.803 -0.063 0.000 0.832 73 Q CB -0.288 28.403 28.738 -0.078 0.000 0.899 73 Q HN 0.624 nan 8.270 nan 0.000 0.442 74 L N -0.014 121.211 121.223 0.004 0.000 2.012 74 L HA -0.275 4.065 4.340 0.000 0.000 0.210 74 L C 2.449 179.328 176.870 0.015 0.000 1.073 74 L CA 1.126 55.983 54.840 0.029 0.000 0.748 74 L CB -0.397 41.711 42.059 0.081 0.000 0.891 74 L HN 0.413 nan 8.230 nan 0.000 0.431 75 C N -0.897 118.409 119.300 0.010 0.000 2.544 75 C HA 0.065 4.525 4.460 0.000 0.000 0.280 75 C C 2.873 177.869 174.990 0.011 0.000 1.295 75 C CA 0.352 59.366 59.018 -0.006 0.000 1.702 75 C CB -1.366 26.363 27.740 -0.019 0.000 2.090 75 C HN 0.671 nan 8.230 nan 0.000 0.493 76 G N 0.700 109.502 108.800 0.003 0.000 2.450 76 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 76 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 76 G C 1.349 176.251 174.900 0.002 0.000 1.130 76 G CA 0.692 45.791 45.100 -0.001 0.000 0.760 76 G HN 0.566 nan 8.290 nan 0.000 0.557 77 L N 0.036 121.257 121.223 -0.004 0.000 2.592 77 L HA 0.281 4.621 4.340 0.000 0.000 0.227 77 L C 1.008 177.886 176.870 0.013 0.000 1.127 77 L CA 0.069 54.905 54.840 -0.006 0.000 0.884 77 L CB 0.174 42.223 42.059 -0.018 0.000 1.065 77 L HN 0.111 nan 8.230 nan 0.000 0.457 78 N N 0.659 119.379 118.700 0.033 0.000 2.307 78 N HA 0.113 4.853 4.740 0.000 0.000 0.248 78 N C -0.247 175.320 175.510 0.094 0.000 1.322 78 N CA -0.107 52.976 53.050 0.055 0.000 0.861 78 N CB 0.939 39.455 38.487 0.049 0.000 1.303 78 N HN 0.088 nan 8.380 nan 0.000 0.498 79 R N 1.023 121.583 120.500 0.100 0.000 3.332 79 R HA -0.144 4.196 4.340 0.000 0.000 0.263 79 R C -1.326 175.085 176.300 0.184 0.000 1.053 79 R CA 0.591 56.780 56.100 0.147 0.000 0.705 79 R CB -1.625 28.773 30.300 0.164 0.000 1.166 79 R HN 0.251 nan 8.270 nan 0.000 0.427 80 L N 0.872 122.168 121.223 0.121 0.000 2.401 80 L HA 0.613 4.953 4.340 0.000 0.000 0.266 80 L C -0.766 176.124 176.870 0.035 0.000 0.991 80 L CA -1.253 53.636 54.840 0.081 0.000 0.818 80 L CB 1.940 43.994 42.059 -0.008 0.000 1.321 80 L HN 0.012 nan 8.230 nan 0.000 0.413 81 L N 5.193 126.423 121.223 0.011 0.000 2.349 81 L HA 0.690 5.030 4.340 0.000 0.000 0.278 81 L C -2.497 174.323 176.870 -0.083 0.000 0.996 81 L CA -1.459 53.345 54.840 -0.060 0.000 0.825 81 L CB 1.850 43.792 42.059 -0.194 0.000 1.243 81 L HN 0.233 nan 8.230 nan 0.000 0.412 82 P HA 0.340 nan 4.420 nan 0.000 0.282 82 P C -1.117 176.215 177.300 0.053 0.000 1.259 82 P CA -0.521 62.537 63.100 -0.069 0.000 0.826 82 P CB 1.352 33.073 31.700 0.035 0.000 1.064 83 S N 0.729 116.500 115.700 0.117 0.000 2.617 83 S HA 0.328 4.798 4.470 0.000 0.000 0.269 83 S C 0.573 175.260 174.600 0.144 0.000 1.292 83 S CA -0.443 57.846 58.200 0.150 0.000 1.010 83 S CB 0.015 63.330 63.200 0.192 0.000 0.944 83 S HN 0.596 nan 8.310 nan 0.000 0.536 84 N N -0.932 117.837 118.700 0.114 0.000 2.232 84 N HA 0.179 4.919 4.740 0.000 0.000 0.240 84 N C -0.642 174.898 175.510 0.051 0.000 1.307 84 N CA -0.110 52.944 53.050 0.007 0.000 0.859 84 N CB 0.239 38.716 38.487 -0.018 0.000 1.260 84 N HN 0.721 nan 8.380 nan 0.000 0.501 85 S N -1.518 114.249 115.700 0.111 0.000 2.625 85 S HA 0.709 5.179 4.470 0.000 0.000 0.271 85 S C -3.327 171.301 174.600 0.047 0.000 1.161 85 S CA -1.056 57.216 58.200 0.120 0.000 0.820 85 S CB 2.348 65.709 63.200 0.269 0.000 1.137 85 S HN -0.051 nan 8.310 nan 0.000 0.470 86 P HA 0.466 nan 4.420 nan 0.000 0.275 86 P C 0.253 177.476 177.300 -0.128 0.000 1.266 86 P CA 0.779 63.815 63.100 -0.106 0.000 0.793 86 P CB 0.167 31.793 31.700 -0.123 0.000 1.074 87 A N -0.449 122.209 122.820 -0.270 0.000 2.791 87 A HA -0.213 4.107 4.320 0.000 0.000 0.292 87 A C 0.568 178.079 177.584 -0.121 0.000 1.487 87 A CA 0.808 52.676 52.037 -0.281 0.000 0.760 87 A CB -2.995 15.948 19.000 -0.096 0.000 1.031 87 A HN 0.495 nan 8.150 nan 0.000 0.503 88 F N -4.131 115.857 119.950 0.062 0.000 3.100 88 F HA -0.227 4.300 4.527 0.000 0.000 0.283 88 F C 1.310 177.151 175.800 0.069 0.000 0.900 88 F CA 0.729 58.770 58.000 0.068 0.000 1.010 88 F CB -1.743 37.300 39.000 0.071 0.000 1.029 88 F HN 1.137 nan 8.300 nan 0.000 0.637 89 G N 0.610 109.529 108.800 0.197 0.000 2.390 89 G HA2 0.518 4.478 3.960 0.000 0.000 0.270 89 G HA3 0.518 4.478 3.960 0.000 0.000 0.270 89 G C -0.260 174.738 174.900 0.164 0.000 1.211 89 G CA -0.105 45.119 45.100 0.206 0.000 0.842 89 G HN 0.118 nan 8.290 nan 0.000 0.519 90 T N 1.627 116.226 114.554 0.075 0.000 2.815 90 T HA 0.391 4.741 4.350 0.000 0.000 0.289 90 T C -0.139 174.644 174.700 0.138 0.000 1.000 90 T CA -0.324 61.832 62.100 0.093 0.000 0.958 90 T CB 1.547 70.432 68.868 0.028 0.000 0.944 90 T HN 0.299 nan 8.240 nan 0.000 0.442 91 V N 3.065 123.113 119.914 0.224 0.000 2.394 91 V HA 0.809 4.929 4.120 0.000 0.000 0.282 91 V C 0.266 176.560 176.094 0.333 0.000 1.031 91 V CA -0.583 61.870 62.300 0.255 0.000 0.881 91 V CB 1.080 33.054 31.823 0.253 0.000 0.982 91 V HN 1.067 nan 8.190 nan 0.000 0.451 92 A N 3.653 126.663 122.820 0.317 0.000 2.423 92 A HA 0.939 5.259 4.320 0.000 0.000 0.304 92 A C -0.344 177.261 177.584 0.035 0.000 1.104 92 A CA -0.603 51.517 52.037 0.139 0.000 0.757 92 A CB 2.302 21.284 19.000 -0.031 0.000 1.313 92 A HN 0.716 nan 8.150 nan 0.000 0.423 93 T N -0.557 113.883 114.554 -0.190 0.000 2.900 93 T HA 0.655 5.005 4.350 0.000 0.000 0.303 93 T C 0.006 174.568 174.700 -0.229 0.000 1.142 93 T CA 0.309 62.106 62.100 -0.504 0.000 1.007 93 T CB 1.263 69.173 68.868 -1.597 0.000 1.156 93 T HN 1.748 nan 8.240 nan 0.000 0.490 97 P HA -0.069 nan 4.420 nan 0.000 0.225 97 P C 0.838 177.906 177.300 -0.387 0.000 1.148 97 P CA 1.067 63.770 63.100 -0.662 0.000 0.779 97 P CB -0.136 31.108 31.700 -0.760 0.000 0.780 98 W N -1.579 119.538 121.300 -0.304 0.000 3.197 98 W HA 0.333 4.993 4.660 0.000 0.000 0.274 98 W C 1.552 177.970 176.519 -0.168 0.000 1.297 98 W CA -0.384 56.845 57.345 -0.193 0.000 1.662 98 W CB -1.431 27.940 29.460 -0.148 0.000 1.106 98 W HN -0.220 nan 8.180 nan 0.000 0.663 99 L N 1.324 122.298 121.223 -0.415 0.000 2.005 99 L HA 0.182 4.523 4.340 0.000 0.000 0.207 99 L C 0.772 177.544 176.870 -0.163 0.000 1.072 99 L CA 1.782 56.463 54.840 -0.266 0.000 0.744 99 L CB -0.400 41.379 42.059 -0.465 0.000 0.895 99 L HN 0.004 nan 8.230 nan 0.000 0.433 100 L N -0.941 120.151 121.223 -0.219 0.000 2.341 100 L HA 0.332 4.672 4.340 0.000 0.000 0.267 100 L C -0.363 176.415 176.870 -0.153 0.000 1.009 100 L CA -1.010 53.731 54.840 -0.164 0.000 0.819 100 L CB 1.204 43.149 42.059 -0.190 0.000 1.323 100 L HN -0.077 nan 8.230 nan 0.000 0.425 101 D N 1.769 122.106 120.400 -0.105 0.000 2.472 101 D HA 0.019 4.659 4.640 0.000 0.000 0.237 101 D C -1.758 174.460 176.300 -0.137 0.000 1.141 101 D CA -1.015 52.929 54.000 -0.092 0.000 0.875 101 D CB 1.865 42.639 40.800 -0.043 0.000 1.192 101 D HN 0.254 nan 8.370 nan 0.000 0.450 102 P HA -0.164 nan 4.420 nan 0.000 0.217 102 P C 1.155 178.396 177.300 -0.098 0.000 1.148 102 P CA 1.374 64.375 63.100 -0.165 0.000 0.828 102 P CB 0.202 31.796 31.700 -0.177 0.000 0.783 103 Q N -0.405 119.367 119.800 -0.046 0.000 2.096 103 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 103 Q C 0.839 176.798 176.000 -0.067 0.000 0.982 103 Q CA 1.075 56.858 55.803 -0.033 0.000 0.850 103 Q CB -0.286 28.448 28.738 -0.007 0.000 0.901 103 Q HN 0.499 nan 8.270 nan 0.000 0.422 107 A N 1.325 124.055 122.820 -0.150 0.000 1.902 107 A HA 0.056 4.376 4.320 0.000 0.000 0.217 107 A C 1.959 179.441 177.584 -0.169 0.000 1.181 107 A CA 1.339 53.294 52.037 -0.136 0.000 0.623 107 A CB -0.797 18.143 19.000 -0.100 0.000 0.818 107 A HN 0.380 nan 8.150 nan 0.000 0.443 108 I N -0.382 120.075 120.570 -0.187 0.000 2.127 108 I HA -0.286 3.884 4.170 0.000 0.000 0.241 108 I C 2.444 178.377 176.117 -0.306 0.000 1.075 108 I CA 1.373 62.530 61.300 -0.240 0.000 1.334 108 I CB -0.561 37.323 38.000 -0.194 0.000 1.040 108 I HN 0.289 nan 8.210 nan 0.000 0.405 109 L N 0.166 121.211 121.223 -0.298 0.000 2.042 109 L HA -0.263 4.077 4.340 0.000 0.000 0.210 109 L C 2.737 179.499 176.870 -0.179 0.000 1.076 109 L CA 1.509 56.154 54.840 -0.326 0.000 0.749 109 L CB -0.657 40.950 42.059 -0.753 0.000 0.893 109 L HN 0.337 nan 8.230 nan 0.000 0.432 110 Q N -0.559 119.101 119.800 -0.234 0.000 2.181 110 Q HA -0.224 4.116 4.340 0.000 0.000 0.205 110 Q C 2.141 178.041 176.000 -0.167 0.000 0.980 110 Q CA 1.116 56.697 55.803 -0.370 0.000 0.862 110 Q CB -0.037 28.426 28.738 -0.458 0.000 0.905 110 Q HN 0.530 nan 8.270 nan 0.000 0.429 111 Q N -0.737 118.983 119.800 -0.135 0.000 2.389 111 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 111 Q C 1.636 177.593 176.000 -0.072 0.000 0.944 111 Q CA 0.647 56.399 55.803 -0.084 0.000 0.908 111 Q CB 0.384 29.048 28.738 -0.123 0.000 1.002 111 Q HN 0.178 nan 8.270 nan 0.000 0.493 112 S N -0.550 115.086 115.700 -0.107 0.000 2.486 112 S HA 0.079 4.549 4.470 0.000 0.000 0.220 112 S C 0.593 175.305 174.600 0.185 0.000 1.011 112 S CA -0.105 58.054 58.200 -0.068 0.000 0.921 112 S CB 0.507 63.510 63.200 -0.328 0.000 0.785 112 S HN 0.270 nan 8.310 nan 0.000 0.517 113 C N 1.829 121.268 119.300 0.232 0.000 2.481 113 C HA 0.753 5.213 4.460 0.000 0.000 0.324 113 C C 1.114 176.302 174.990 0.330 0.000 1.170 113 C CA -1.689 57.535 59.018 0.344 0.000 1.361 113 C CB 0.494 28.499 27.740 0.442 0.000 1.977 113 C HN 0.464 nan 8.230 nan 0.000 0.459 114 G N 1.803 110.722 108.800 0.198 0.000 2.570 114 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 114 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 114 G C -0.607 174.303 174.900 0.017 0.000 1.346 114 G CA -0.195 44.948 45.100 0.072 0.000 1.034 114 G HN 0.803 nan 8.290 nan 0.000 0.512 115 Q N -1.436 118.282 119.800 -0.137 0.000 2.215 115 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 115 Q C 0.590 176.524 176.000 -0.110 0.000 0.972 115 Q CA -0.031 55.682 55.803 -0.151 0.000 0.889 115 Q CB 1.841 30.431 28.738 -0.248 0.000 1.281 115 Q HN 1.017 nan 8.270 nan 0.000 0.456 116 G N 0.477 109.219 108.800 -0.097 0.000 2.260 116 G HA2 -0.158 3.802 3.960 0.000 0.000 0.179 116 G HA3 -0.158 3.802 3.960 0.000 0.000 0.179 116 G C 0.340 175.208 174.900 -0.054 0.000 1.002 116 G CA -0.446 44.605 45.100 -0.082 0.000 0.677 116 G HN 0.839 nan 8.290 nan 0.000 0.486 117 G N -0.734 108.048 108.800 -0.030 0.000 2.588 117 G HA2 0.493 4.454 3.960 0.000 0.000 0.281 117 G HA3 0.493 4.454 3.960 0.000 0.000 0.281 117 G C 0.717 175.660 174.900 0.071 0.000 1.236 117 G CA 0.103 45.228 45.100 0.040 0.000 0.969 117 G HN 0.362 nan 8.290 nan 0.000 0.504 118 F N -0.333 119.618 119.950 0.002 0.000 2.126 118 F HA -0.002 4.525 4.527 0.000 0.000 0.299 118 F C 1.305 177.094 175.800 -0.018 0.000 1.096 118 F CA 1.063 59.069 58.000 0.010 0.000 1.255 118 F CB 0.219 39.238 39.000 0.032 0.000 0.997 118 F HN 0.051 nan 8.300 nan 0.000 0.479 119 V N 1.291 121.246 119.914 0.068 0.000 2.472 119 V HA 0.217 4.337 4.120 0.000 0.000 0.290 119 V C -0.617 175.305 176.094 -0.285 0.000 1.037 119 V CA -0.736 61.496 62.300 -0.113 0.000 0.908 119 V CB 1.380 33.134 31.823 -0.114 0.000 0.985 119 V HN 0.202 nan 8.190 nan 0.000 0.454 120 N N 2.803 121.315 118.700 -0.314 0.000 2.573 120 N HA 0.302 5.042 4.740 0.000 0.000 0.262 120 N C 0.116 175.459 175.510 -0.277 0.000 1.029 120 N CA -0.479 52.356 53.050 -0.359 0.000 0.882 120 N CB 0.790 38.950 38.487 -0.545 0.000 1.204 120 N HN 0.571 nan 8.380 nan 0.000 0.519 121 Y N 1.148 121.454 120.300 0.012 0.000 2.574 121 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 121 Y C 1.668 177.513 175.900 -0.092 0.000 1.142 121 Y CA 0.624 58.709 58.100 -0.025 0.000 1.314 121 Y CB 0.159 38.585 38.460 -0.056 0.000 0.991 121 Y HN 0.613 nan 8.280 nan 0.000 0.555 122 H N -1.480 117.598 119.070 0.013 0.000 2.555 122 H HA -0.056 4.500 4.556 0.000 0.000 0.269 122 H C 0.935 176.303 175.328 0.067 0.000 0.988 122 H CA 0.674 56.728 56.048 0.010 0.000 1.178 122 H CB 0.155 29.893 29.762 -0.041 0.000 1.373 122 H HN 0.511 nan 8.280 nan 0.000 0.588 123 H N 0.216 119.376 119.070 0.150 0.000 2.556 123 H HA 0.176 4.732 4.556 0.000 0.000 0.268 123 H C 1.447 176.827 175.328 0.088 0.000 0.996 123 H CA 0.697 56.802 56.048 0.096 0.000 1.157 123 H CB 0.120 29.922 29.762 0.067 0.000 1.355 123 H HN 0.549 nan 8.280 nan 0.000 0.597 124 G N 0.562 109.478 108.800 0.194 0.000 2.655 124 G HA2 -0.179 3.781 3.960 0.000 0.000 0.680 124 G HA3 -0.179 3.781 3.960 0.000 0.000 0.680 124 G C -1.876 173.109 174.900 0.141 0.000 1.302 124 G CA -0.367 44.811 45.100 0.130 0.000 0.872 124 G HN 0.032 nan 8.290 nan 0.000 0.540 125 P HA -0.057 nan 4.420 nan 0.000 0.231 125 P C 1.867 179.263 177.300 0.160 0.000 1.158 125 P CA 1.914 65.072 63.100 0.097 0.000 0.763 125 P CB -0.189 31.549 31.700 0.063 0.000 0.805 126 S N -0.262 115.546 115.700 0.180 0.000 2.423 126 S HA -0.121 4.349 4.470 0.000 0.000 0.231 126 S C 1.803 176.559 174.600 0.258 0.000 1.014 126 S CA 1.742 60.073 58.200 0.218 0.000 0.965 126 S CB -1.990 61.312 63.200 0.169 0.000 0.785 126 S HN 0.324 nan 8.310 nan 0.000 0.495 127 T N 0.539 115.253 114.554 0.266 0.000 3.160 127 T HA 0.087 4.437 4.350 0.000 0.000 0.257 127 T C 0.966 175.930 174.700 0.440 0.000 1.147 127 T CA 0.604 62.898 62.100 0.324 0.000 1.064 127 T CB -0.613 68.452 68.868 0.328 0.000 0.949 127 T HN 0.753 nan 8.240 nan 0.000 0.526 128 N N 0.390 119.297 118.700 0.345 0.000 2.307 128 N HA 0.040 4.780 4.740 0.000 0.000 0.248 128 N C 0.950 176.608 175.510 0.247 0.000 1.322 128 N CA 0.273 53.515 53.050 0.320 0.000 0.861 128 N CB 0.409 38.924 38.487 0.046 0.000 1.303 128 N HN 0.429 nan 8.380 nan 0.000 0.498 129 S N -0.805 115.066 115.700 0.284 0.000 2.562 129 S HA 0.249 4.719 4.470 0.000 0.000 0.221 129 S C 0.065 174.673 174.600 0.015 0.000 0.975 129 S CA -0.015 58.271 58.200 0.144 0.000 0.918 129 S CB -0.285 63.158 63.200 0.406 0.000 0.772 129 S HN 0.181 nan 8.310 nan 0.000 0.531 130 F N 0.869 120.938 119.950 0.199 0.000 2.640 130 F HA 0.741 5.268 4.527 0.000 0.000 0.324 130 F C -0.514 175.421 175.800 0.225 0.000 1.077 130 F CA -1.911 56.180 58.000 0.152 0.000 0.965 130 F CB 1.638 40.672 39.000 0.057 0.000 1.351 130 F HN 0.167 nan 8.300 nan 0.000 0.487 131 F N -0.260 119.810 119.950 0.200 0.000 2.626 131 F HA 0.868 5.395 4.527 0.000 0.000 0.311 131 F C -2.234 173.590 175.800 0.040 0.000 1.088 131 F CA -1.520 56.473 58.000 -0.012 0.000 0.949 131 F CB 1.173 40.017 39.000 -0.262 0.000 1.322 131 F HN 0.225 nan 8.300 nan 0.000 0.461 132 L N 2.631 123.953 121.223 0.165 0.000 2.346 132 L HA 0.860 5.200 4.340 0.000 0.000 0.276 132 L C -0.339 176.651 176.870 0.199 0.000 1.006 132 L CA -1.265 53.641 54.840 0.109 0.000 0.817 132 L CB 1.814 43.890 42.059 0.028 0.000 1.272 132 L HN 0.977 nan 8.230 nan 0.000 0.421 133 A N 4.709 127.632 122.820 0.171 0.000 2.304 133 A HA 0.902 5.222 4.320 0.000 0.000 0.323 133 A C -0.581 176.893 177.584 -0.184 0.000 1.195 133 A CA -0.475 51.532 52.037 -0.050 0.000 0.826 133 A CB 0.879 19.927 19.000 0.080 0.000 1.184 133 A HN 0.738 nan 8.150 nan 0.000 0.496 134 I N -0.220 120.158 120.570 -0.319 0.000 2.969 134 I HA 0.661 4.831 4.170 0.000 0.000 0.307 134 I C -0.818 175.096 176.117 -0.339 0.000 1.149 134 I CA -1.020 60.105 61.300 -0.292 0.000 1.008 134 I CB 1.643 39.511 38.000 -0.219 0.000 1.232 134 I HN 0.490 nan 8.210 nan 0.000 0.435 138 Q N 0.689 120.359 119.800 -0.217 0.000 2.437 138 Q HA 0.065 4.406 4.340 0.000 0.000 0.210 138 Q C 1.216 177.158 176.000 -0.096 0.000 0.972 138 Q CA 1.266 56.933 55.803 -0.226 0.000 0.903 138 Q CB -0.663 27.761 28.738 -0.524 0.000 0.967 138 Q HN 0.797 nan 8.270 nan 0.000 0.486 139 L N -0.193 120.984 121.223 -0.077 0.000 2.395 139 L HA 0.151 4.491 4.340 0.000 0.000 0.218 139 L C 0.308 177.105 176.870 -0.121 0.000 1.130 139 L CA -0.095 54.643 54.840 -0.170 0.000 0.826 139 L CB -0.193 41.655 42.059 -0.352 0.000 0.941 139 L HN 0.001 nan 8.230 nan 0.000 0.451 140 F N 1.615 121.532 119.950 -0.054 0.000 2.504 140 F HA 0.212 4.739 4.527 0.000 0.000 0.369 140 F C 0.566 176.401 175.800 0.060 0.000 1.082 140 F CA -0.490 57.511 58.000 0.002 0.000 1.216 140 F CB 0.394 39.372 39.000 -0.037 0.000 1.108 140 F HN -0.114 nan 8.300 nan 0.000 0.554 141 I N 1.279 121.991 120.570 0.237 0.000 2.493 141 I HA 0.563 4.733 4.170 0.000 0.000 0.298 141 I C -0.287 175.979 176.117 0.249 0.000 0.998 141 I CA -1.131 60.293 61.300 0.206 0.000 1.137 141 I CB 1.723 39.789 38.000 0.111 0.000 1.310 141 I HN 0.482 nan 8.210 nan 0.000 0.445 142 R N 5.250 125.871 120.500 0.202 0.000 2.347 142 R HA 0.377 4.717 4.340 0.000 0.000 0.304 142 R C 0.614 176.890 176.300 -0.041 0.000 1.072 142 R CA -0.014 56.061 56.100 -0.043 0.000 0.980 142 R CB 0.757 31.000 30.300 -0.095 0.000 0.986 142 R HN 0.981 nan 8.270 nan 0.000 0.448 143 I N 0.004 120.528 120.570 -0.077 0.000 4.139 143 I HA 0.353 4.523 4.170 0.000 0.000 0.320 143 I C 0.497 176.614 176.117 0.001 0.000 1.290 143 I CA -0.168 61.130 61.300 -0.003 0.000 1.253 143 I CB 0.395 38.392 38.000 -0.005 0.000 1.122 143 I HN 0.416 nan 8.210 nan 0.000 0.421 144 R N 0.311 120.806 120.500 -0.009 0.000 2.690 144 R HA 0.458 4.798 4.340 0.000 0.000 0.269 144 R C -1.529 174.811 176.300 0.066 0.000 1.037 144 R CA -0.439 55.674 56.100 0.022 0.000 0.877 144 R CB 2.276 32.565 30.300 -0.018 0.000 1.255 144 R HN 0.046 nan 8.270 nan 0.000 0.467 145 T N 1.517 116.112 114.554 0.067 0.000 2.809 145 T HA 0.311 4.661 4.350 0.000 0.000 0.284 145 T C -1.291 173.491 174.700 0.137 0.000 0.992 145 T CA -0.719 61.443 62.100 0.102 0.000 0.957 145 T CB 1.285 70.173 68.868 0.034 0.000 0.942 145 T HN 0.298 nan 8.240 nan 0.000 0.439 146 D N 2.164 122.719 120.400 0.258 0.000 2.193 146 D HA 0.435 5.075 4.640 0.000 0.000 0.244 146 D C -0.480 175.948 176.300 0.214 0.000 1.064 146 D CA -0.364 53.777 54.000 0.235 0.000 0.845 146 D CB 1.873 42.899 40.800 0.377 0.000 1.148 146 D HN 0.192 nan 8.370 nan 0.000 0.464 147 V N 4.384 124.376 119.914 0.130 0.000 2.328 147 V HA 0.409 4.529 4.120 0.000 0.000 0.278 147 V C 0.188 176.358 176.094 0.127 0.000 1.021 147 V CA -0.519 61.839 62.300 0.096 0.000 0.838 147 V CB 0.739 32.583 31.823 0.036 0.000 0.999 147 V HN 0.379 nan 8.190 nan 0.000 0.447 148 I N 5.063 125.754 120.570 0.202 0.000 2.478 148 I HA 0.518 4.688 4.170 0.000 0.000 0.287 148 I C 0.424 176.642 176.117 0.168 0.000 1.042 148 I CA -0.883 60.520 61.300 0.171 0.000 1.067 148 I CB 1.864 39.961 38.000 0.161 0.000 1.233 148 I HN 0.603 nan 8.210 nan 0.000 0.431 149 R N 3.981 124.537 120.500 0.093 0.000 3.336 149 R HA -0.207 4.133 4.340 0.000 0.000 0.260 149 R C 0.903 177.241 176.300 0.064 0.000 1.032 149 R CA 0.619 56.764 56.100 0.075 0.000 0.693 149 R CB -1.717 28.633 30.300 0.083 0.000 1.134 149 R HN 1.224 nan 8.270 nan 0.000 0.433 150 G N -1.218 107.606 108.800 0.039 0.000 2.179 150 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 150 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 150 G C -0.038 174.844 174.900 -0.030 0.000 0.977 150 G CA 0.531 45.636 45.100 0.009 0.000 0.641 150 G HN 0.372 nan 8.290 nan 0.000 0.533 151 Q N -0.061 119.705 119.800 -0.056 0.000 2.365 151 Q HA 0.567 4.907 4.340 0.000 0.000 0.269 151 Q C 0.172 175.949 176.000 -0.372 0.000 1.061 151 Q CA -0.091 55.566 55.803 -0.244 0.000 0.816 151 Q CB 2.040 30.567 28.738 -0.353 0.000 1.325 151 Q HN 0.458 nan 8.270 nan 0.000 0.446 152 G N 1.631 110.198 108.800 -0.389 0.000 2.338 152 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 152 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 152 G C -1.211 173.393 174.900 -0.493 0.000 1.140 152 G CA -0.031 44.898 45.100 -0.286 0.000 0.860 152 G HN 0.399 nan 8.290 nan 0.000 0.470 153 Y N 0.683 120.993 120.300 0.017 0.000 2.350 153 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 153 Y C 0.876 176.752 175.900 -0.041 0.000 0.961 153 Y CA -0.755 57.326 58.100 -0.031 0.000 1.100 153 Y CB 2.316 40.731 38.460 -0.076 0.000 1.179 153 Y HN 0.727 nan 8.280 nan 0.000 0.454 154 G N 1.759 110.579 108.800 0.032 0.000 2.415 154 G HA2 0.311 4.271 3.960 0.000 0.000 0.269 154 G HA3 0.311 4.271 3.960 0.000 0.000 0.269 154 G C -1.510 173.164 174.900 -0.376 0.000 1.209 154 G CA -0.384 44.609 45.100 -0.178 0.000 0.835 154 G HN 0.593 nan 8.290 nan 0.000 0.534 155 W N 0.392 121.449 121.300 -0.404 0.000 2.551 155 W HA 0.652 5.312 4.660 0.000 0.000 0.330 155 W C -0.886 175.315 176.519 -0.530 0.000 1.063 155 W CA -0.369 56.807 57.345 -0.281 0.000 1.222 155 W CB 1.567 30.944 29.460 -0.138 0.000 1.349 155 W HN 0.424 nan 8.180 nan 0.000 0.536 156 Y N 1.023 121.430 120.300 0.179 0.000 2.553 156 Y HA 0.767 5.317 4.550 0.000 0.000 0.347 156 Y C -0.037 175.945 175.900 0.137 0.000 1.019 156 Y CA -1.808 56.385 58.100 0.155 0.000 1.032 156 Y CB 1.960 40.524 38.460 0.173 0.000 1.284 156 Y HN 0.436 nan 8.280 nan 0.000 0.466 157 A N 2.245 125.187 122.820 0.204 0.000 2.398 157 A HA 0.723 5.043 4.320 0.000 0.000 0.301 157 A C -1.311 176.159 177.584 -0.190 0.000 1.041 157 A CA -0.901 51.098 52.037 -0.065 0.000 0.711 157 A CB 1.489 20.219 19.000 -0.449 0.000 1.240 157 A HN 0.774 nan 8.150 nan 0.000 0.420 158 R N 3.389 123.566 120.500 -0.538 0.000 2.229 158 R HA 0.622 4.962 4.340 0.000 0.000 0.332 158 R C -0.075 176.077 176.300 -0.246 0.000 0.989 158 R CA -0.250 55.413 56.100 -0.729 0.000 0.842 158 R CB -0.088 29.359 30.300 -1.423 0.000 1.119 158 R HN 0.909 nan 8.270 nan 0.000 0.456 159 L N 2.259 123.413 121.223 -0.115 0.000 7.187 159 L HA -0.407 3.933 4.340 0.000 0.000 0.053 159 L C 0.955 177.938 176.870 0.189 0.000 1.569 159 L CA 1.264 56.144 54.840 0.067 0.000 1.592 159 L CB -1.996 40.148 42.059 0.142 0.000 2.792 159 L HN 1.045 nan 8.230 nan 0.000 1.114 160 G N -0.567 108.355 108.800 0.204 0.000 2.750 160 G HA2 -0.238 3.722 3.960 0.000 0.000 0.228 160 G HA3 -0.238 3.722 3.960 0.000 0.000 0.228 160 G C -0.407 174.532 174.900 0.065 0.000 1.367 160 G CA 0.258 45.471 45.100 0.190 0.000 0.871 160 G HN 0.774 nan 8.290 nan 0.000 0.560 161 N N 0.898 119.467 118.700 -0.218 0.000 3.083 161 N HA 0.457 5.197 4.740 0.000 0.000 0.260 161 N C -1.017 174.184 175.510 -0.516 0.000 1.163 161 N CA 0.316 53.190 53.050 -0.294 0.000 1.060 161 N CB 0.107 38.427 38.487 -0.277 0.000 1.345 161 N HN 0.439 nan 8.380 nan 0.000 0.515 162 Y N -1.008 119.308 120.300 0.028 0.000 2.512 162 Y HA 0.464 5.014 4.550 0.000 0.000 0.348 162 Y C 0.303 176.221 175.900 0.030 0.000 0.990 162 Y CA -1.303 56.815 58.100 0.031 0.000 1.033 162 Y CB 1.737 40.224 38.460 0.046 0.000 1.259 162 Y HN -0.010 nan 8.280 nan 0.000 0.461 163 V N -1.240 118.796 119.914 0.202 0.000 2.715 163 V HA 0.543 4.663 4.120 0.000 0.000 0.310 163 V C -0.328 175.836 176.094 0.116 0.000 1.054 163 V CA -1.144 61.230 62.300 0.123 0.000 0.928 163 V CB 1.765 33.632 31.823 0.074 0.000 1.007 163 V HN 0.859 nan 8.190 nan 0.000 0.437 164 E N 2.096 122.348 120.200 0.087 0.000 2.415 164 E HA 0.088 4.438 4.350 0.000 0.000 0.262 164 E C 0.266 176.897 176.600 0.053 0.000 1.038 164 E CA -0.047 56.395 56.400 0.070 0.000 0.921 164 E CB 0.614 30.352 29.700 0.063 0.000 0.950 164 E HN 0.981 nan 8.360 nan 0.000 0.438 165 E N 2.787 123.009 120.200 0.037 0.000 2.415 165 E HA 0.292 4.642 4.350 0.000 0.000 0.260 165 E C 0.305 176.919 176.600 0.025 0.000 1.016 165 E CA 0.114 56.529 56.400 0.024 0.000 0.924 165 E CB 0.543 30.247 29.700 0.006 0.000 0.961 165 E HN 0.727 nan 8.360 nan 0.000 0.459 185 T N 2.957 117.560 114.554 0.081 0.000 3.037 185 T HA 0.253 4.604 4.350 0.000 0.000 0.252 185 T C 0.479 175.211 174.700 0.054 0.000 1.073 185 T CA 0.099 62.231 62.100 0.053 0.000 1.091 185 T CB 0.053 68.955 68.868 0.057 0.000 0.935 185 T HN 0.173 nan 8.240 nan 0.000 0.488 186 R N 2.099 122.670 120.500 0.118 0.000 2.490 186 R HA 0.387 4.727 4.340 0.000 0.000 0.278 186 R C 0.089 176.406 176.300 0.029 0.000 1.069 186 R CA -0.286 55.910 56.100 0.161 0.000 1.080 186 R CB 0.909 31.404 30.300 0.326 0.000 1.030 186 R HN 0.258 nan 8.270 nan 0.000 0.491 187 E N 3.323 123.543 120.200 0.034 0.000 2.167 187 E HA 0.263 4.613 4.350 0.000 0.000 0.284 187 E C -1.277 175.357 176.600 0.057 0.000 1.016 187 E CA -0.406 55.944 56.400 -0.084 0.000 0.817 187 E CB 0.508 30.177 29.700 -0.052 0.000 1.080 187 E HN 0.384 nan 8.360 nan 0.000 0.397 188 F N 0.195 120.146 119.950 0.001 0.000 2.741 188 F HA 0.322 4.849 4.527 0.000 0.000 0.313 188 F C -1.159 174.636 175.800 -0.008 0.000 1.153 188 F CA -1.265 56.740 58.000 0.008 0.000 0.931 188 F CB 0.722 39.741 39.000 0.032 0.000 1.335 188 F HN 0.202 nan 8.300 nan 0.000 0.460 189 Q N 1.467 121.436 119.800 0.281 0.000 2.296 189 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 189 Q C -1.375 174.682 176.000 0.096 0.000 0.981 189 Q CA -0.268 55.604 55.803 0.116 0.000 0.905 189 Q CB 1.322 30.136 28.738 0.125 0.000 1.186 189 Q HN 0.550 nan 8.270 nan 0.000 0.399 190 L N 2.490 123.627 121.223 -0.144 0.000 2.356 190 L HA 0.425 4.765 4.340 0.000 0.000 0.264 190 L C -0.428 175.925 176.870 -0.862 0.000 1.029 190 L CA 0.036 54.637 54.840 -0.397 0.000 0.897 190 L CB 1.298 43.124 42.059 -0.389 0.000 1.256 190 L HN 0.482 nan 8.230 nan 0.000 0.444 191 S N -0.116 115.212 115.700 -0.619 0.000 2.596 191 S HA 0.352 4.822 4.470 0.000 0.000 0.270 191 S C -0.080 174.563 174.600 0.072 0.000 1.155 191 S CA -0.590 57.381 58.200 -0.381 0.000 0.827 191 S CB 1.392 64.475 63.200 -0.195 0.000 1.130 191 S HN 0.536 nan 8.310 nan 0.000 0.467 192 D N 1.085 121.628 120.400 0.239 0.000 2.347 192 D HA 0.211 4.851 4.640 0.000 0.000 0.215 192 D C -0.185 176.129 176.300 0.023 0.000 0.976 192 D CA 0.890 55.045 54.000 0.258 0.000 0.884 192 D CB 0.147 41.151 40.800 0.339 0.000 0.915 192 D HN 0.328 nan 8.370 nan 0.000 0.526 193 L N 1.427 122.600 121.223 -0.084 0.000 2.482 193 L HA 0.397 4.737 4.340 0.000 0.000 0.269 193 L C -0.462 176.317 176.870 -0.151 0.000 0.967 193 L CA -0.671 54.041 54.840 -0.213 0.000 0.851 193 L CB 2.329 44.181 42.059 -0.345 0.000 1.242 193 L HN -0.165 nan 8.230 nan 0.000 0.404 194 I N -1.910 118.611 120.570 -0.082 0.000 2.693 194 I HA 0.512 4.682 4.170 0.000 0.000 0.303 194 I C -0.292 175.863 176.117 0.064 0.000 1.025 194 I CA -0.841 60.446 61.300 -0.021 0.000 1.086 194 I CB 1.650 39.725 38.000 0.125 0.000 1.268 194 I HN 0.441 nan 8.210 nan 0.000 0.440 195 H N 4.076 123.281 119.070 0.226 0.000 2.975 195 H HA 0.269 4.825 4.556 0.000 0.000 0.303 195 H C -1.538 174.045 175.328 0.425 0.000 1.023 195 H CA 0.622 56.833 56.048 0.272 0.000 1.473 195 H CB 0.237 30.154 29.762 0.260 0.000 1.498 195 H HN 0.686 nan 8.280 nan 0.000 0.549 196 Y N 3.884 124.330 120.300 0.242 0.000 2.424 196 Y HA 0.170 4.720 4.550 0.000 0.000 0.323 196 Y C -2.740 173.107 175.900 -0.089 0.000 1.174 196 Y CA -2.002 56.075 58.100 -0.038 0.000 1.060 196 Y CB 2.153 40.586 38.460 -0.045 0.000 1.314 196 Y HN 0.419 nan 8.280 nan 0.000 0.439 197 P HA 0.249 nan 4.420 nan 0.000 0.276 197 P C -0.879 176.372 177.300 -0.080 0.000 1.235 197 P CA 0.131 63.175 63.100 -0.093 0.000 0.772 197 P CB 1.003 32.645 31.700 -0.097 0.000 0.871 198 I N 4.110 124.684 120.570 0.007 0.000 2.354 198 I HA 0.104 4.274 4.170 0.000 0.000 0.292 198 I C 1.656 177.755 176.117 -0.030 0.000 0.989 198 I CA -0.799 60.486 61.300 -0.024 0.000 1.188 198 I CB 1.443 39.468 38.000 0.042 0.000 1.342 198 I HN 0.118 nan 8.210 nan 0.000 0.457 199 V N 4.938 124.726 119.914 -0.210 0.000 2.346 199 V HA 0.135 4.255 4.120 0.000 0.000 0.244 199 V C 0.925 177.141 176.094 0.203 0.000 1.037 199 V CA 1.472 63.700 62.300 -0.121 0.000 1.029 199 V CB -0.179 31.412 31.823 -0.387 0.000 0.663 199 V HN 0.887 nan 8.190 nan 0.000 0.454 200 A N -0.132 122.751 122.820 0.106 0.000 2.606 200 A HA 0.793 5.113 4.320 0.000 0.000 0.293 200 A C -1.297 176.306 177.584 0.031 0.000 1.082 200 A CA -0.587 51.523 52.037 0.120 0.000 0.685 200 A CB 1.631 20.758 19.000 0.212 0.000 1.284 200 A HN 0.397 nan 8.150 nan 0.000 0.408 201 L N -0.802 120.367 121.223 -0.090 0.000 2.354 201 L HA 1.079 5.419 4.340 0.000 0.000 0.264 201 L C 0.028 176.585 176.870 -0.522 0.000 1.008 201 L CA -0.438 54.203 54.840 -0.331 0.000 0.819 201 L CB 2.101 44.056 42.059 -0.174 0.000 1.339 201 L HN 1.250 nan 8.230 nan 0.000 0.420 202 G N -0.038 108.080 108.800 -1.137 0.000 2.606 202 G HA2 0.506 4.467 3.960 0.000 0.000 0.300 202 G HA3 0.506 4.467 3.960 0.000 0.000 0.300 202 G C -1.897 172.716 174.900 -0.478 0.000 1.360 202 G CA -0.290 44.383 45.100 -0.711 0.000 0.783 202 G HN 0.781 nan 8.290 nan 0.000 0.484 203 S N -1.929 113.678 115.700 -0.155 0.000 2.651 203 S HA 0.444 4.914 4.470 0.000 0.000 0.291 203 S C 0.658 175.231 174.600 -0.046 0.000 1.141 203 S CA -0.437 57.516 58.200 -0.412 0.000 1.027 203 S CB 1.150 64.085 63.200 -0.441 0.000 1.043 203 S HN 0.736 nan 8.310 nan 0.000 0.530 204 C N 2.687 121.847 119.300 -0.234 0.000 2.906 204 C HA 0.353 4.813 4.460 0.000 0.000 0.274 204 C C 0.447 175.245 174.990 -0.321 0.000 1.257 204 C CA -0.480 58.440 59.018 -0.164 0.000 1.695 204 C CB -1.531 26.116 27.740 -0.155 0.000 1.958 204 C HN 0.732 nan 8.230 nan 0.000 0.619 205 H N 1.737 120.739 119.070 -0.113 0.000 2.914 205 H HA 0.423 4.979 4.556 0.000 0.000 0.264 205 H C -0.239 175.069 175.328 -0.032 0.000 1.433 205 H CA 0.534 56.540 56.048 -0.071 0.000 1.342 205 H CB 0.042 29.748 29.762 -0.093 0.000 1.582 205 H HN 0.389 nan 8.280 nan 0.000 0.525 206 L N 1.817 123.077 121.223 0.061 0.000 2.333 206 L HA 0.418 4.758 4.340 0.000 0.000 0.269 206 L C 0.684 177.584 176.870 0.049 0.000 1.010 206 L CA -0.911 53.965 54.840 0.060 0.000 0.818 206 L CB 2.241 44.350 42.059 0.083 0.000 1.306 206 L HN 0.391 nan 8.230 nan 0.000 0.430 207 T N -1.290 113.283 114.554 0.032 0.000 2.887 207 T HA 0.669 5.020 4.350 0.000 0.000 0.288 207 T C -0.278 174.423 174.700 0.002 0.000 1.021 207 T CA -0.917 61.195 62.100 0.019 0.000 1.000 207 T CB 2.231 71.108 68.868 0.015 0.000 1.034 207 T HN 0.531 nan 8.240 nan 0.000 0.467 208 R N 0.000 120.500 120.500 0.000 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535