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 3pwq_1_J DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 N N 1.076 119.773 118.700 -0.005 0.000 2.395 2 N HA 0.241 4.980 4.740 -0.002 0.000 0.175 2 N C 1.553 177.063 175.510 0.001 0.000 1.029 2 N CA 1.146 54.192 53.050 -0.006 0.000 0.897 2 N CB -0.104 38.381 38.487 -0.004 0.000 0.991 2 N HN 0.569 nan 8.380 nan 0.000 0.441 3 Q N -0.317 119.488 119.800 0.008 0.000 2.269 3 Q HA 0.027 4.366 4.340 -0.002 0.000 0.201 3 Q C 1.700 177.727 176.000 0.045 0.000 0.946 3 Q CA 0.374 56.191 55.803 0.024 0.000 0.877 3 Q CB 0.077 28.826 28.738 0.019 0.000 0.963 3 Q HN 0.180 nan 8.270 nan 0.000 0.472 4 L N 0.501 121.741 121.223 0.029 0.000 2.127 4 L HA -0.173 4.165 4.340 -0.002 0.000 0.211 4 L C 1.882 178.785 176.870 0.055 0.000 1.089 4 L CA 1.891 56.760 54.840 0.049 0.000 0.757 4 L CB -0.659 41.414 42.059 0.025 0.000 0.899 4 L HN 0.127 nan 8.230 nan 0.000 0.434 5 T N -0.340 114.212 114.554 -0.003 0.000 2.737 5 T HA -0.108 4.241 4.350 -0.002 0.000 0.265 5 T C 1.925 176.629 174.700 0.007 0.000 1.038 5 T CA 1.261 63.338 62.100 -0.038 0.000 1.144 5 T CB -0.558 68.275 68.868 -0.058 0.000 0.866 5 T HN 0.505 nan 8.240 nan 0.000 0.434 6 A N 0.458 123.296 122.820 0.031 0.000 1.933 6 A HA -0.085 4.233 4.320 -0.002 0.000 0.218 6 A C 2.101 179.722 177.584 0.061 0.000 1.175 6 A CA 1.382 53.437 52.037 0.030 0.000 0.628 6 A CB -1.008 18.013 19.000 0.035 0.000 0.814 6 A HN 0.564 nan 8.150 nan 0.000 0.444 7 Y N 1.401 121.698 120.300 -0.004 0.000 2.181 7 Y HA -0.198 4.351 4.550 -0.003 0.000 0.288 7 Y C 2.709 178.615 175.900 0.010 0.000 1.146 7 Y CA 2.352 60.459 58.100 0.012 0.000 1.164 7 Y CB -0.552 37.931 38.460 0.039 0.000 0.982 7 Y HN 0.345 nan 8.280 nan 0.000 0.515 8 T N 0.678 115.322 114.554 0.149 0.000 2.746 8 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 8 T C 1.796 176.485 174.700 -0.020 0.000 1.039 8 T CA 1.405 63.592 62.100 0.144 0.000 1.142 8 T CB -0.664 68.352 68.868 0.247 0.000 0.866 8 T HN 0.200 nan 8.240 nan 0.000 0.444 9 L N 1.307 122.505 121.223 -0.040 0.000 2.042 9 L HA -0.041 4.297 4.340 -0.002 0.000 0.210 9 L C 2.514 179.290 176.870 -0.157 0.000 1.076 9 L CA 1.633 56.418 54.840 -0.091 0.000 0.749 9 L CB -0.509 41.491 42.059 -0.098 0.000 0.893 9 L HN 0.143 nan 8.230 nan 0.000 0.432 10 R N -1.116 119.275 120.500 -0.182 0.000 2.081 10 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 10 R C 2.233 178.395 176.300 -0.230 0.000 1.131 10 R CA 1.526 57.513 56.100 -0.190 0.000 0.960 10 R CB -0.558 29.616 30.300 -0.210 0.000 0.856 10 R HN 0.337 nan 8.270 nan 0.000 0.436 11 L N -0.233 120.750 121.223 -0.400 0.000 2.093 11 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 11 L C 2.602 179.192 176.870 -0.466 0.000 1.085 11 L CA 1.312 55.820 54.840 -0.554 0.000 0.755 11 L CB -0.843 40.549 42.059 -1.112 0.000 0.904 11 L HN 0.387 nan 8.230 nan 0.000 0.435 12 G N -0.161 108.430 108.800 -0.349 0.000 2.446 12 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.217 12 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.217 12 G C 1.128 176.036 174.900 0.012 0.000 1.168 12 G CA 0.909 46.019 45.100 0.018 0.000 0.771 12 G HN 0.281 nan 8.290 nan 0.000 0.551 13 D N 0.965 121.329 120.400 -0.060 0.000 2.104 13 D HA -0.111 4.527 4.640 -0.002 0.000 0.194 13 D C 2.441 178.789 176.300 0.080 0.000 0.994 13 D CA 0.877 54.876 54.000 -0.002 0.000 0.830 13 D CB -0.279 40.489 40.800 -0.053 0.000 0.959 13 D HN 0.150 nan 8.370 nan 0.000 0.452 14 N N 0.349 119.073 118.700 0.041 0.000 2.036 14 N HA -0.146 4.592 4.740 -0.002 0.000 0.195 14 N C 2.091 177.688 175.510 0.144 0.000 1.037 14 N CA 1.028 54.120 53.050 0.070 0.000 0.855 14 N CB -0.949 37.594 38.487 0.093 0.000 1.033 14 N HN 0.269 nan 8.380 nan 0.000 0.423 15 C N 0.572 119.991 119.300 0.198 0.000 2.429 15 C HA 0.010 4.468 4.460 -0.002 0.000 0.277 15 C C 2.780 177.864 174.990 0.156 0.000 1.262 15 C CA -0.106 59.050 59.018 0.230 0.000 1.733 15 C CB -1.249 26.649 27.740 0.263 0.000 2.010 15 C HN 0.389 nan 8.230 nan 0.000 0.483 16 L N 1.103 122.404 121.223 0.131 0.000 1.994 16 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 16 L C 2.526 179.452 176.870 0.093 0.000 1.071 16 L CA 1.954 56.858 54.840 0.106 0.000 0.745 16 L CB -0.791 41.334 42.059 0.109 0.000 0.892 16 L HN 0.202 nan 8.230 nan 0.000 0.431 17 V N -0.606 119.369 119.914 0.102 0.000 2.343 17 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 17 V C 2.483 178.597 176.094 0.033 0.000 1.051 17 V CA 1.662 63.986 62.300 0.041 0.000 1.036 17 V CB -0.703 31.132 31.823 0.019 0.000 0.654 17 V HN 0.479 nan 8.190 nan 0.000 0.451 18 L N 1.110 122.368 121.223 0.059 0.000 2.083 18 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 18 L C 2.728 179.640 176.870 0.070 0.000 1.083 18 L CA 2.431 57.310 54.840 0.065 0.000 0.752 18 L CB -0.790 41.326 42.059 0.096 0.000 0.899 18 L HN 0.542 nan 8.230 nan 0.000 0.433 19 S N -1.922 113.823 115.700 0.075 0.000 2.368 19 S HA -0.226 4.243 4.470 -0.002 0.000 0.225 19 S C 1.916 176.551 174.600 0.058 0.000 1.030 19 S CA 0.857 59.095 58.200 0.065 0.000 0.999 19 S CB -0.606 62.636 63.200 0.069 0.000 0.844 19 S HN 0.508 nan 8.310 nan 0.000 0.459 20 Q N 1.140 120.969 119.800 0.049 0.000 2.061 20 Q HA 0.009 4.347 4.340 -0.002 0.000 0.204 20 Q C 2.489 178.511 176.000 0.037 0.000 0.984 20 Q CA 1.237 57.061 55.803 0.036 0.000 0.846 20 Q CB -0.459 28.286 28.738 0.012 0.000 0.902 20 Q HN 0.477 nan 8.270 nan 0.000 0.421 21 R N 0.402 120.925 120.500 0.039 0.000 2.083 21 R HA -0.064 4.274 4.340 -0.002 0.000 0.237 21 R C 2.456 178.832 176.300 0.126 0.000 1.137 21 R CA 0.948 57.080 56.100 0.053 0.000 0.951 21 R CB -0.918 29.414 30.300 0.053 0.000 0.851 21 R HN 0.307 nan 8.270 nan 0.000 0.434 22 L N -0.545 120.770 121.223 0.154 0.000 2.141 22 L HA -0.066 4.272 4.340 -0.002 0.000 0.209 22 L C 2.487 179.467 176.870 0.184 0.000 1.094 22 L CA 1.272 56.247 54.840 0.226 0.000 0.763 22 L CB -0.834 41.294 42.059 0.114 0.000 0.908 22 L HN 0.312 nan 8.230 nan 0.000 0.437 23 G N -0.047 108.813 108.800 0.101 0.000 2.469 23 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.220 23 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.220 23 G C 1.368 176.301 174.900 0.055 0.000 1.136 23 G CA 0.669 45.810 45.100 0.069 0.000 0.759 23 G HN 0.460 nan 8.290 nan 0.000 0.562 24 E N -0.780 119.441 120.200 0.035 0.000 2.338 24 E HA -0.104 4.244 4.350 -0.002 0.000 0.197 24 E C 1.944 178.478 176.600 -0.110 0.000 1.007 24 E CA 0.340 56.722 56.400 -0.031 0.000 0.849 24 E CB -0.152 29.498 29.700 -0.084 0.000 0.774 24 E HN 0.749 nan 8.360 nan 0.000 0.506 25 W N 0.668 121.888 121.300 -0.132 0.000 2.584 25 W HA -0.001 4.657 4.660 -0.003 0.000 0.264 25 W C 0.929 177.146 176.519 -0.504 0.000 1.264 25 W CA -0.274 56.867 57.345 -0.341 0.000 1.306 25 W CB 0.063 29.422 29.460 -0.168 0.000 1.110 25 W HN -0.038 nan 8.180 nan 0.000 0.606 26 C N 1.909 121.183 119.300 -0.044 0.000 2.421 26 C HA 0.281 4.739 4.460 -0.002 0.000 0.401 26 C C 1.595 176.535 174.990 -0.083 0.000 1.493 26 C CA 1.686 60.679 59.018 -0.042 0.000 1.416 26 C CB -1.419 26.321 27.740 -0.001 0.000 2.451 26 C HN 0.774 nan 8.230 nan 0.000 0.624 27 G N 4.629 113.392 108.800 -0.062 0.000 2.436 27 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.204 27 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.204 27 G C 0.397 175.334 174.900 0.062 0.000 1.026 27 G CA 0.254 45.359 45.100 0.009 0.000 0.658 27 G HN 1.251 nan 8.290 nan 0.000 0.499 28 H N 0.518 119.665 119.070 0.129 0.000 2.502 28 H HA 0.777 5.332 4.556 -0.002 0.000 0.268 28 H C 0.659 176.161 175.328 0.289 0.000 1.177 28 H CA 0.265 56.401 56.048 0.147 0.000 0.961 28 H CB -0.199 29.615 29.762 0.087 0.000 1.737 28 H HN 0.762 nan 8.280 nan 0.000 0.569 29 A N 2.136 125.040 122.820 0.139 0.000 2.332 29 A HA 0.317 4.636 4.320 -0.002 0.000 0.258 29 A C -1.175 176.341 177.584 -0.113 0.000 1.087 29 A CA -1.277 50.726 52.037 -0.056 0.000 0.802 29 A CB 0.486 19.316 19.000 -0.283 0.000 1.042 29 A HN 0.207 nan 8.150 nan 0.000 0.489 30 P HA -0.002 nan 4.420 nan 0.000 0.222 30 P C 0.033 177.227 177.300 -0.176 0.000 1.147 30 P CA 1.249 64.213 63.100 -0.226 0.000 0.790 30 P CB 0.285 31.755 31.700 -0.384 0.000 0.780 31 E N -2.515 117.552 120.200 -0.220 0.000 2.408 31 E HA 0.201 4.550 4.350 -0.002 0.000 0.275 31 E C 0.078 176.626 176.600 -0.087 0.000 0.935 31 E CA -0.818 55.516 56.400 -0.109 0.000 0.775 31 E CB 1.616 31.275 29.700 -0.069 0.000 1.277 31 E HN -0.248 nan 8.360 nan 0.000 0.455 32 L N 1.952 123.156 121.223 -0.031 0.000 2.017 32 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 32 L C 2.126 178.993 176.870 -0.006 0.000 1.073 32 L CA 2.245 57.075 54.840 -0.016 0.000 0.745 32 L CB -0.387 41.674 42.059 0.003 0.000 0.894 32 L HN 0.693 nan 8.230 nan 0.000 0.432 33 E N 0.175 120.393 120.200 0.031 0.000 2.048 33 E HA -0.281 4.067 4.350 -0.002 0.000 0.202 33 E C 2.037 178.682 176.600 0.075 0.000 1.021 33 E CA 2.629 59.078 56.400 0.082 0.000 0.825 33 E CB -0.564 29.233 29.700 0.162 0.000 0.756 33 E HN 0.631 nan 8.360 nan 0.000 0.454 34 I N 0.602 121.187 120.570 0.024 0.000 2.226 34 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 34 I C 2.246 178.277 176.117 -0.144 0.000 1.100 34 I CA 1.448 62.709 61.300 -0.066 0.000 1.374 34 I CB -0.426 37.299 38.000 -0.458 0.000 1.057 34 I HN 0.184 nan 8.210 nan 0.000 0.413 35 D N 0.943 121.256 120.400 -0.145 0.000 2.149 35 D HA -0.145 4.493 4.640 -0.002 0.000 0.198 35 D C 2.302 178.554 176.300 -0.079 0.000 0.990 35 D CA 1.348 55.279 54.000 -0.115 0.000 0.839 35 D CB 0.025 40.780 40.800 -0.075 0.000 0.948 35 D HN 0.287 nan 8.370 nan 0.000 0.460 36 L N 0.087 121.277 121.223 -0.056 0.000 2.109 36 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 36 L C 2.617 179.437 176.870 -0.083 0.000 1.086 36 L CA 0.890 55.702 54.840 -0.047 0.000 0.760 36 L CB -0.319 41.728 42.059 -0.019 0.000 0.910 36 L HN -0.051 nan 8.230 nan 0.000 0.437 37 A N 0.323 123.075 122.820 -0.113 0.000 1.873 37 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 37 A C 2.244 179.613 177.584 -0.358 0.000 1.186 37 A CA 1.227 53.111 52.037 -0.255 0.000 0.616 37 A CB -0.631 18.171 19.000 -0.330 0.000 0.823 37 A HN 0.317 nan 8.150 nan 0.000 0.442 38 L N -0.702 120.345 121.223 -0.294 0.000 2.046 38 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 38 L C 3.122 179.918 176.870 -0.124 0.000 1.077 38 L CA 1.058 55.763 54.840 -0.224 0.000 0.747 38 L CB -0.643 41.301 42.059 -0.191 0.000 0.896 38 L HN 0.439 nan 8.230 nan 0.000 0.432 39 A N 0.273 123.042 122.820 -0.086 0.000 1.908 39 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 39 A C 2.055 179.608 177.584 -0.051 0.000 1.181 39 A CA 2.396 54.407 52.037 -0.043 0.000 0.627 39 A CB -0.725 18.257 19.000 -0.031 0.000 0.818 39 A HN 0.428 nan 8.150 nan 0.000 0.445 40 N N -0.131 118.522 118.700 -0.078 0.000 2.084 40 N HA -0.072 4.667 4.740 -0.002 0.000 0.190 40 N C 1.538 177.019 175.510 -0.048 0.000 1.030 40 N CA 1.634 54.645 53.050 -0.064 0.000 0.849 40 N CB -0.378 38.062 38.487 -0.078 0.000 1.012 40 N HN 0.542 nan 8.380 nan 0.000 0.423 41 I N -0.171 120.333 120.570 -0.109 0.000 2.208 41 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 41 I C 2.355 178.394 176.117 -0.129 0.000 1.097 41 I CA 1.321 62.511 61.300 -0.183 0.000 1.363 41 I CB -0.835 36.952 38.000 -0.355 0.000 1.051 41 I HN 0.207 nan 8.210 nan 0.000 0.413 42 G N 1.305 110.062 108.800 -0.073 0.000 2.491 42 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 42 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 42 G C 1.630 176.537 174.900 0.013 0.000 1.180 42 G CA 0.832 45.925 45.100 -0.012 0.000 0.774 42 G HN 0.218 nan 8.290 nan 0.000 0.562 43 L N 0.808 122.036 121.223 0.008 0.000 2.083 43 L HA -0.043 4.295 4.340 -0.002 0.000 0.209 43 L C 2.547 179.438 176.870 0.034 0.000 1.083 43 L CA 1.653 56.505 54.840 0.019 0.000 0.752 43 L CB -0.349 41.713 42.059 0.006 0.000 0.899 43 L HN 0.108 nan 8.230 nan 0.000 0.433 44 D N -0.277 120.157 120.400 0.057 0.000 2.092 44 D HA -0.205 4.433 4.640 -0.002 0.000 0.193 44 D C 2.345 178.710 176.300 0.108 0.000 0.994 44 D CA 1.444 55.508 54.000 0.105 0.000 0.828 44 D CB -0.334 40.635 40.800 0.282 0.000 0.963 44 D HN 0.269 nan 8.370 nan 0.000 0.450 45 L N 0.113 121.405 121.223 0.116 0.000 2.083 45 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 45 L C 2.468 179.403 176.870 0.108 0.000 1.083 45 L CA 0.325 55.243 54.840 0.132 0.000 0.752 45 L CB -0.372 41.763 42.059 0.127 0.000 0.899 45 L HN 0.049 nan 8.230 nan 0.000 0.433 46 L N 0.381 121.650 121.223 0.077 0.000 1.989 46 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 46 L C 2.435 179.338 176.870 0.055 0.000 1.071 46 L CA 2.291 57.171 54.840 0.066 0.000 0.749 46 L CB -1.236 40.855 42.059 0.054 0.000 0.890 46 L HN 0.171 nan 8.230 nan 0.000 0.431 47 G N -1.636 107.185 108.800 0.035 0.000 2.476 47 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.218 47 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.218 47 G C 1.441 176.333 174.900 -0.015 0.000 1.164 47 G CA 0.889 45.991 45.100 0.004 0.000 0.768 47 G HN 0.570 nan 8.290 nan 0.000 0.560 48 Q N 0.221 120.023 119.800 0.004 0.000 2.061 48 Q HA -0.098 4.240 4.340 -0.002 0.000 0.204 48 Q C 3.039 179.118 176.000 0.132 0.000 0.984 48 Q CA 1.426 57.229 55.803 -0.001 0.000 0.846 48 Q CB -0.327 28.458 28.738 0.078 0.000 0.902 48 Q HN 0.495 nan 8.270 nan 0.000 0.421 49 A N 1.285 124.215 122.820 0.184 0.000 1.902 49 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 49 A C 2.011 179.681 177.584 0.144 0.000 1.181 49 A CA 1.350 53.517 52.037 0.218 0.000 0.623 49 A CB -0.437 18.645 19.000 0.137 0.000 0.818 49 A HN 0.220 nan 8.150 nan 0.000 0.443 50 R N -0.241 120.301 120.500 0.069 0.000 2.105 50 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 50 R C 1.992 178.302 176.300 0.016 0.000 1.135 50 R CA 1.688 57.810 56.100 0.038 0.000 0.967 50 R CB -0.499 29.814 30.300 0.023 0.000 0.861 50 R HN 0.722 nan 8.270 nan 0.000 0.442 51 N N -0.181 118.489 118.700 -0.049 0.000 2.058 51 N HA -0.142 4.597 4.740 -0.002 0.000 0.191 51 N C 1.507 176.963 175.510 -0.090 0.000 1.037 51 N CA 1.189 54.148 53.050 -0.152 0.000 0.848 51 N CB -0.194 38.082 38.487 -0.352 0.000 1.021 51 N HN 0.037 nan 8.380 nan 0.000 0.422 52 F N 0.926 120.907 119.950 0.051 0.000 2.102 52 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 52 F C 1.987 177.835 175.800 0.080 0.000 1.105 52 F CA 0.726 58.784 58.000 0.096 0.000 1.239 52 F CB -0.545 38.498 39.000 0.072 0.000 0.991 52 F HN -0.014 nan 8.300 nan 0.000 0.474 53 L N -0.670 120.683 121.223 0.217 0.000 2.046 53 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 53 L C 2.517 179.434 176.870 0.078 0.000 1.077 53 L CA 1.535 56.433 54.840 0.096 0.000 0.747 53 L CB -1.388 40.692 42.059 0.035 0.000 0.896 53 L HN -0.008 nan 8.230 nan 0.000 0.432 54 S N -1.742 114.009 115.700 0.086 0.000 2.359 54 S HA -0.254 4.214 4.470 -0.002 0.000 0.224 54 S C 1.951 176.629 174.600 0.130 0.000 1.035 54 S CA 1.389 59.638 58.200 0.081 0.000 1.018 54 S CB -0.491 62.745 63.200 0.060 0.000 0.876 54 S HN 0.459 nan 8.310 nan 0.000 0.448 55 Y N 2.254 122.564 120.300 0.018 0.000 2.200 55 Y HA -0.038 4.511 4.550 -0.002 0.000 0.290 55 Y C 2.383 178.314 175.900 0.051 0.000 1.137 55 Y CA 0.707 58.825 58.100 0.030 0.000 1.163 55 Y CB -0.999 37.480 38.460 0.033 0.000 0.988 55 Y HN 0.202 nan 8.280 nan 0.000 0.518 56 A N 0.340 123.142 122.820 -0.031 0.000 1.933 56 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 56 A C 2.470 179.989 177.584 -0.109 0.000 1.175 56 A CA 1.961 53.926 52.037 -0.119 0.000 0.628 56 A CB -1.420 17.566 19.000 -0.024 0.000 0.814 56 A HN 0.555 nan 8.150 nan 0.000 0.444 57 A N -0.503 122.289 122.820 -0.046 0.000 1.902 57 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 57 A C 2.050 179.611 177.584 -0.038 0.000 1.181 57 A CA 1.728 53.746 52.037 -0.032 0.000 0.623 57 A CB -0.519 18.480 19.000 -0.001 0.000 0.818 57 A HN 0.654 nan 8.150 nan 0.000 0.443 58 E N -0.157 120.022 120.200 -0.035 0.000 2.110 58 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 58 E C 1.912 178.469 176.600 -0.072 0.000 0.988 58 E CA 1.033 57.419 56.400 -0.022 0.000 0.804 58 E CB -0.179 29.548 29.700 0.045 0.000 0.745 58 E HN 0.647 nan 8.360 nan 0.000 0.458 59 L N 0.193 121.312 121.223 -0.175 0.000 2.093 59 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 59 L C 2.579 179.389 176.870 -0.100 0.000 1.085 59 L CA 1.051 55.780 54.840 -0.185 0.000 0.755 59 L CB -0.324 41.541 42.059 -0.322 0.000 0.904 59 L HN 0.167 nan 8.230 nan 0.000 0.435 60 A N -0.616 122.153 122.820 -0.084 0.000 2.014 60 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 60 A C 1.918 179.482 177.584 -0.033 0.000 1.163 60 A CA 1.096 53.102 52.037 -0.051 0.000 0.652 60 A CB -0.499 18.473 19.000 -0.046 0.000 0.808 60 A HN 0.533 nan 8.150 nan 0.000 0.449 61 G N -0.751 108.031 108.800 -0.030 0.000 2.157 61 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.248 61 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.248 61 G C -0.091 174.804 174.900 -0.008 0.000 0.979 61 G CA 0.661 45.752 45.100 -0.015 0.000 0.650 61 G HN 1.204 nan 8.290 nan 0.000 0.529 62 E N -1.195 118.999 120.200 -0.010 0.000 2.413 62 E HA 0.617 4.966 4.350 -0.002 0.000 0.277 62 E C 0.569 177.169 176.600 -0.001 0.000 0.958 62 E CA -0.522 55.877 56.400 -0.003 0.000 0.779 62 E CB 1.571 31.270 29.700 -0.002 0.000 1.278 62 E HN 1.807 nan 8.360 nan 0.000 0.456 63 G N 1.451 110.256 108.800 0.007 0.000 2.804 63 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.230 63 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.230 63 G C -0.776 174.134 174.900 0.016 0.000 1.386 63 G CA 0.413 45.521 45.100 0.014 0.000 0.875 63 G HN 1.094 nan 8.290 nan 0.000 0.557 64 D N -2.577 117.838 120.400 0.025 0.000 2.867 64 D HA 0.449 5.088 4.640 -0.002 0.000 0.308 64 D C 1.382 177.700 176.300 0.031 0.000 1.202 64 D CA 0.227 54.245 54.000 0.030 0.000 1.035 64 D CB -0.162 40.661 40.800 0.040 0.000 1.427 64 D HN 0.751 nan 8.370 nan 0.000 0.570 65 E N -0.145 120.078 120.200 0.038 0.000 2.209 65 E HA -0.251 4.097 4.350 -0.002 0.000 0.196 65 E C 0.239 176.865 176.600 0.042 0.000 0.993 65 E CA 1.367 57.786 56.400 0.030 0.000 0.819 65 E CB -0.284 29.441 29.700 0.042 0.000 0.745 65 E HN 0.352 nan 8.360 nan 0.000 0.477 66 D N 1.133 121.599 120.400 0.111 0.000 2.137 66 D HA -0.114 4.524 4.640 -0.002 0.000 0.202 66 D C 2.308 178.750 176.300 0.236 0.000 0.970 66 D CA 2.343 56.492 54.000 0.247 0.000 0.837 66 D CB -0.510 40.434 40.800 0.241 0.000 0.981 66 D HN 0.461 nan 8.370 nan 0.000 0.475 67 T N -0.716 113.914 114.554 0.127 0.000 2.746 67 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 67 T C 2.486 177.216 174.700 0.050 0.000 1.039 67 T CA 2.069 64.228 62.100 0.098 0.000 1.142 67 T CB -1.077 67.825 68.868 0.057 0.000 0.866 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 L N 1.234 122.452 121.223 -0.008 0.000 2.056 68 L HA 0.585 4.923 4.340 -0.002 0.000 0.207 68 L C 3.283 180.065 176.870 -0.147 0.000 1.078 68 L CA 2.179 56.965 54.840 -0.089 0.000 0.749 68 L CB -2.096 39.898 42.059 -0.108 0.000 0.901 68 L HN 0.721 nan 8.230 nan 0.000 0.433 69 A N -1.596 121.109 122.820 -0.192 0.000 1.897 69 A HA 0.080 4.399 4.320 -0.002 0.000 0.215 69 A C 1.904 179.231 177.584 -0.427 0.000 1.181 69 A CA 1.753 53.528 52.037 -0.437 0.000 0.620 69 A CB -0.503 17.971 19.000 -0.877 0.000 0.821 69 A HN 0.738 nan 8.150 nan 0.000 0.443 70 F N -1.040 118.972 119.950 0.103 0.000 2.728 70 F HA 0.146 4.671 4.527 -0.003 0.000 0.314 70 F C 1.910 177.755 175.800 0.076 0.000 1.094 70 F CA 0.859 58.911 58.000 0.087 0.000 1.217 70 F CB 0.363 39.395 39.000 0.054 0.000 1.056 70 F HN 0.229 nan 8.300 nan 0.000 0.577 71 T N -2.769 111.907 114.554 0.203 0.000 3.040 71 T HA 0.331 4.679 4.350 -0.002 0.000 0.266 71 T C 0.653 175.421 174.700 0.114 0.000 1.005 71 T CA -0.241 61.943 62.100 0.140 0.000 0.906 71 T CB 0.100 69.031 68.868 0.106 0.000 1.082 71 T HN -0.068 nan 8.240 nan 0.000 0.531 72 R N 2.273 122.862 120.500 0.147 0.000 2.428 72 R HA 0.524 4.862 4.340 -0.002 0.000 0.294 72 R C -0.544 175.895 176.300 0.232 0.000 1.000 72 R CA -0.657 55.544 56.100 0.167 0.000 0.960 72 R CB 0.936 31.308 30.300 0.120 0.000 1.076 72 R HN 0.494 nan 8.270 nan 0.000 0.475 73 D N 0.100 120.598 120.400 0.163 0.000 2.478 73 D HA -0.020 4.619 4.640 -0.002 0.000 0.263 73 D C 0.772 177.154 176.300 0.136 0.000 1.153 73 D CA -0.610 53.452 54.000 0.103 0.000 1.038 73 D CB 0.452 41.281 40.800 0.049 0.000 1.120 73 D HN 0.600 nan 8.370 nan 0.000 0.564 74 E N 0.065 120.263 120.200 -0.004 0.000 2.130 74 E HA -0.321 4.028 4.350 -0.002 0.000 0.196 74 E C 1.637 178.309 176.600 0.120 0.000 0.998 74 E CA 1.087 57.439 56.400 -0.080 0.000 0.806 74 E CB -0.503 29.096 29.700 -0.168 0.000 0.738 74 E HN 0.563 nan 8.360 nan 0.000 0.459 75 R N 0.773 121.361 120.500 0.148 0.000 2.237 75 R HA -0.060 4.279 4.340 -0.002 0.000 0.219 75 R C 1.956 178.355 176.300 0.165 0.000 1.080 75 R CA 1.291 57.495 56.100 0.173 0.000 0.995 75 R CB -0.312 30.050 30.300 0.103 0.000 0.875 75 R HN 0.280 nan 8.270 nan 0.000 0.462 76 Q N 0.160 120.061 119.800 0.168 0.000 2.398 76 Q HA 0.137 4.475 4.340 -0.002 0.000 0.204 76 Q C -0.245 175.811 176.000 0.092 0.000 0.932 76 Q CA 0.136 56.005 55.803 0.110 0.000 0.916 76 Q CB 0.233 29.015 28.738 0.074 0.000 1.024 76 Q HN 0.199 nan 8.270 nan 0.000 0.504 77 F N 0.725 120.685 119.950 0.017 0.000 2.418 77 F HA 0.013 4.538 4.527 -0.002 0.000 0.341 77 F C 0.939 176.829 175.800 0.149 0.000 1.120 77 F CA 0.146 58.151 58.000 0.008 0.000 1.232 77 F CB 1.194 40.112 39.000 -0.137 0.000 1.175 77 F HN -0.114 nan 8.300 nan 0.000 0.569 78 S N 1.322 117.139 115.700 0.195 0.000 2.977 78 S HA 0.129 4.597 4.470 -0.002 0.000 0.250 78 S C -0.401 174.251 174.600 0.087 0.000 1.005 78 S CA -0.980 57.303 58.200 0.138 0.000 1.081 78 S CB -0.780 62.430 63.200 0.018 0.000 1.018 78 S HN 0.647 nan 8.310 nan 0.000 0.539 79 N N 1.698 120.509 118.700 0.185 0.000 2.340 79 N HA 0.152 4.891 4.740 -0.002 0.000 0.236 79 N C -0.178 175.333 175.510 0.002 0.000 1.296 79 N CA -0.334 52.764 53.050 0.080 0.000 0.896 79 N CB 0.529 39.090 38.487 0.123 0.000 1.127 79 N HN 0.345 nan 8.380 nan 0.000 0.442 80 L N 0.839 121.980 121.223 -0.137 0.000 2.426 80 L HA 0.072 4.410 4.340 -0.002 0.000 0.271 80 L C 1.963 178.719 176.870 -0.191 0.000 1.169 80 L CA -0.486 54.212 54.840 -0.238 0.000 0.836 80 L CB 0.513 42.309 42.059 -0.438 0.000 1.112 80 L HN 0.477 nan 8.230 nan 0.000 0.465 81 L N 2.167 123.273 121.223 -0.195 0.000 2.187 81 L HA -0.226 4.112 4.340 -0.002 0.000 0.213 81 L C 2.140 178.718 176.870 -0.488 0.000 1.100 81 L CA 0.618 55.310 54.840 -0.247 0.000 0.765 81 L CB -0.366 41.609 42.059 -0.139 0.000 0.904 81 L HN 0.642 nan 8.230 nan 0.000 0.437 82 L N 0.245 121.232 121.223 -0.393 0.000 2.083 82 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 82 L C 2.437 179.150 176.870 -0.263 0.000 1.083 82 L CA 1.772 56.399 54.840 -0.355 0.000 0.752 82 L CB -0.364 41.579 42.059 -0.193 0.000 0.899 82 L HN 0.192 nan 8.230 nan 0.000 0.433 83 V N -1.900 117.890 119.914 -0.207 0.000 3.041 83 V HA -0.090 4.029 4.120 -0.002 0.000 0.260 83 V C 1.982 178.005 176.094 -0.118 0.000 1.105 83 V CA 1.371 63.599 62.300 -0.121 0.000 1.125 83 V CB -1.148 30.632 31.823 -0.071 0.000 0.730 83 V HN 0.746 nan 8.190 nan 0.000 0.479 84 E N -0.435 119.664 120.200 -0.169 0.000 2.474 84 E HA 0.053 4.402 4.350 -0.002 0.000 0.194 84 E C 0.432 176.908 176.600 -0.207 0.000 1.041 84 E CA -0.461 55.851 56.400 -0.147 0.000 0.874 84 E CB -0.089 29.545 29.700 -0.109 0.000 0.914 84 E HN 0.562 nan 8.360 nan 0.000 0.498 85 Q N 2.567 122.180 119.800 -0.311 0.000 2.395 85 Q HA 0.148 4.486 4.340 -0.002 0.000 0.271 85 Q C -2.059 173.774 176.000 -0.278 0.000 1.026 85 Q CA -1.839 53.721 55.803 -0.405 0.000 0.900 85 Q CB 0.121 28.646 28.738 -0.355 0.000 1.266 85 Q HN 0.182 nan 8.270 nan 0.000 0.430 86 P HA 0.042 nan 4.420 nan 0.000 0.270 86 P C 0.352 177.618 177.300 -0.058 0.000 1.223 86 P CA -0.238 62.774 63.100 -0.147 0.000 0.785 86 P CB 0.623 32.266 31.700 -0.096 0.000 0.923 87 N N 0.426 119.104 118.700 -0.036 0.000 2.166 87 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 87 N C 1.480 177.059 175.510 0.115 0.000 1.019 87 N CA 1.604 54.687 53.050 0.056 0.000 0.856 87 N CB -1.038 37.346 38.487 -0.171 0.000 0.993 87 N HN 0.719 nan 8.380 nan 0.000 0.426 88 G N 1.192 110.006 108.800 0.024 0.000 2.614 88 G HA2 -0.384 3.574 3.960 -0.002 0.000 0.303 88 G HA3 -0.384 3.574 3.960 -0.002 0.000 0.303 88 G C 0.079 175.069 174.900 0.150 0.000 1.270 88 G CA 0.661 45.800 45.100 0.064 0.000 0.988 88 G HN 0.666 nan 8.290 nan 0.000 0.551 89 N N -0.362 118.461 118.700 0.205 0.000 2.413 89 N HA 0.506 5.244 4.740 -0.002 0.000 0.266 89 N C 0.972 176.756 175.510 0.456 0.000 1.238 89 N CA 0.142 53.385 53.050 0.322 0.000 0.972 89 N CB 0.156 38.767 38.487 0.206 0.000 1.210 89 N HN 0.628 nan 8.380 nan 0.000 0.547 90 F N 0.039 120.146 119.950 0.262 0.000 2.161 90 F HA -0.074 4.451 4.527 -0.003 0.000 0.300 90 F C 2.167 177.935 175.800 -0.052 0.000 1.089 90 F CA 1.662 59.649 58.000 -0.022 0.000 1.282 90 F CB -0.904 37.944 39.000 -0.252 0.000 1.010 90 F HN 0.623 nan 8.300 nan 0.000 0.485 91 A N 0.213 122.961 122.820 -0.120 0.000 1.877 91 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 91 A C 2.082 179.581 177.584 -0.143 0.000 1.186 91 A CA 1.933 53.847 52.037 -0.206 0.000 0.620 91 A CB -1.083 17.883 19.000 -0.057 0.000 0.822 91 A HN 0.445 nan 8.150 nan 0.000 0.443 92 D N -0.441 119.956 120.400 -0.005 0.000 2.133 92 D HA -0.127 4.511 4.640 -0.002 0.000 0.195 92 D C 1.960 178.272 176.300 0.020 0.000 0.997 92 D CA 1.932 55.955 54.000 0.038 0.000 0.840 92 D CB -0.794 40.064 40.800 0.097 0.000 0.947 92 D HN 0.410 nan 8.370 nan 0.000 0.452 93 T N 1.494 116.082 114.554 0.056 0.000 2.708 93 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 93 T C 2.015 176.656 174.700 -0.099 0.000 1.037 93 T CA 0.425 62.565 62.100 0.067 0.000 1.146 93 T CB -0.013 68.982 68.868 0.212 0.000 0.865 93 T HN 0.059 nan 8.240 nan 0.000 0.435 94 I N 1.717 122.098 120.570 -0.315 0.000 2.179 94 I HA -0.119 4.049 4.170 -0.002 0.000 0.242 94 I C 2.937 178.930 176.117 -0.207 0.000 1.088 94 I CA 1.145 62.253 61.300 -0.320 0.000 1.357 94 I CB -1.699 35.969 38.000 -0.553 0.000 1.051 94 I HN 0.179 nan 8.210 nan 0.000 0.409 95 A N 0.745 123.414 122.820 -0.250 0.000 1.892 95 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 95 A C 2.573 179.835 177.584 -0.536 0.000 1.188 95 A CA 2.178 53.959 52.037 -0.427 0.000 0.631 95 A CB -0.779 18.057 19.000 -0.273 0.000 0.822 95 A HN 0.389 nan 8.150 nan 0.000 0.447 96 R N -1.130 119.262 120.500 -0.179 0.000 2.073 96 R HA -0.218 4.121 4.340 -0.002 0.000 0.234 96 R C 2.411 178.723 176.300 0.019 0.000 1.134 96 R CA 1.963 58.050 56.100 -0.021 0.000 0.952 96 R CB -0.305 30.014 30.300 0.031 0.000 0.850 96 R HN 0.529 nan 8.270 nan 0.000 0.433 97 Q N -0.305 119.513 119.800 0.029 0.000 2.030 97 Q HA -0.220 4.118 4.340 -0.002 0.000 0.204 97 Q C 1.765 177.875 176.000 0.184 0.000 0.986 97 Q CA 1.993 57.868 55.803 0.120 0.000 0.843 97 Q CB -0.676 28.154 28.738 0.153 0.000 0.904 97 Q HN 0.449 nan 8.270 nan 0.000 0.420 98 Y N -0.107 120.175 120.300 -0.030 0.000 2.053 98 Y HA -0.280 4.269 4.550 -0.002 0.000 0.277 98 Y C 1.743 177.769 175.900 0.211 0.000 1.159 98 Y CA 1.868 59.980 58.100 0.021 0.000 1.125 98 Y CB -0.675 37.711 38.460 -0.123 0.000 0.969 98 Y HN 0.167 nan 8.280 nan 0.000 0.492 99 F N -0.620 119.436 119.950 0.176 0.000 2.126 99 F HA -0.218 4.307 4.527 -0.003 0.000 0.299 99 F C 2.419 178.395 175.800 0.294 0.000 1.096 99 F CA 1.217 59.382 58.000 0.276 0.000 1.255 99 F CB -1.555 37.651 39.000 0.344 0.000 0.997 99 F HN 0.163 nan 8.300 nan 0.000 0.479 100 I N 0.334 121.092 120.570 0.312 0.000 2.286 100 I HA -0.217 3.951 4.170 -0.002 0.000 0.245 100 I C 1.974 178.187 176.117 0.160 0.000 1.104 100 I CA 1.511 62.887 61.300 0.128 0.000 1.397 100 I CB -0.662 37.339 38.000 0.003 0.000 1.072 100 I HN -0.064 nan 8.210 nan 0.000 0.417 101 D N 0.977 121.522 120.400 0.241 0.000 2.084 101 D HA -0.172 4.466 4.640 -0.002 0.000 0.194 101 D C 2.283 178.736 176.300 0.254 0.000 0.990 101 D CA 1.689 55.882 54.000 0.322 0.000 0.826 101 D CB -0.561 40.444 40.800 0.341 0.000 0.971 101 D HN 0.442 nan 8.370 nan 0.000 0.453 102 A N 0.454 123.347 122.820 0.121 0.000 1.892 102 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 102 A C 2.195 179.983 177.584 0.339 0.000 1.188 102 A CA 1.827 53.900 52.037 0.061 0.000 0.631 102 A CB -1.362 17.427 19.000 -0.351 0.000 0.822 102 A HN 0.421 nan 8.150 nan 0.000 0.447 103 W N 0.007 121.505 121.300 0.330 0.000 2.358 103 W HA -0.184 4.475 4.660 -0.002 0.000 0.303 103 W C 2.233 178.748 176.519 -0.006 0.000 1.208 103 W CA 2.072 59.520 57.345 0.172 0.000 1.274 103 W CB -0.533 28.858 29.460 -0.115 0.000 1.138 103 W HN 0.609 nan 8.180 nan 0.000 0.515 104 H N -1.704 117.390 119.070 0.040 0.000 2.321 104 H HA -0.200 4.355 4.556 -0.002 0.000 0.300 104 H C 2.232 177.390 175.328 -0.283 0.000 1.087 104 H CA 1.945 57.802 56.048 -0.318 0.000 1.319 104 H CB -0.293 29.541 29.762 0.121 0.000 1.379 104 H HN -0.055 nan 8.280 nan 0.000 0.501 105 V N 0.873 120.865 119.914 0.130 0.000 2.255 105 V HA -0.315 3.803 4.120 -0.002 0.000 0.247 105 V C 2.679 178.779 176.094 0.010 0.000 1.051 105 V CA 1.718 64.086 62.300 0.113 0.000 1.018 105 V CB -0.969 30.927 31.823 0.122 0.000 0.641 105 V HN 0.568 nan 8.190 nan 0.000 0.445 106 A N -0.273 122.530 122.820 -0.028 0.000 1.903 106 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 106 A C 2.194 179.669 177.584 -0.181 0.000 1.191 106 A CA 2.555 54.553 52.037 -0.066 0.000 0.638 106 A CB -0.672 18.326 19.000 -0.003 0.000 0.823 106 A HN 0.490 nan 8.150 nan 0.000 0.451 107 L N -1.748 119.216 121.223 -0.432 0.000 1.988 107 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 107 L C 2.240 178.969 176.870 -0.235 0.000 1.071 107 L CA 2.046 56.565 54.840 -0.535 0.000 0.744 107 L CB -0.688 40.697 42.059 -1.123 0.000 0.893 107 L HN 0.301 nan 8.230 nan 0.000 0.433 108 F N 0.112 120.016 119.950 -0.076 0.000 2.171 108 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 108 F C 2.518 178.315 175.800 -0.005 0.000 1.090 108 F CA 1.424 59.418 58.000 -0.010 0.000 1.293 108 F CB -1.898 37.108 39.000 0.009 0.000 1.013 108 F HN 0.085 nan 8.300 nan 0.000 0.486 109 T N -0.007 114.640 114.554 0.155 0.000 2.624 109 T HA -0.261 4.088 4.350 -0.002 0.000 0.268 109 T C 2.201 176.940 174.700 0.064 0.000 1.041 109 T CA 1.809 63.961 62.100 0.087 0.000 1.159 109 T CB -0.250 68.647 68.868 0.048 0.000 0.863 109 T HN 0.213 nan 8.240 nan 0.000 0.434 110 R N -0.103 120.422 120.500 0.042 0.000 2.153 110 R HA 0.140 4.478 4.340 -0.002 0.000 0.218 110 R C 2.206 178.540 176.300 0.057 0.000 1.072 110 R CA 0.509 56.629 56.100 0.033 0.000 0.990 110 R CB -0.325 29.980 30.300 0.008 0.000 0.889 110 R HN 0.239 nan 8.270 nan 0.000 0.452 111 L N 1.407 122.691 121.223 0.102 0.000 2.478 111 L HA -0.026 4.312 4.340 -0.002 0.000 0.223 111 L C 2.136 179.077 176.870 0.119 0.000 1.140 111 L CA 1.100 56.026 54.840 0.143 0.000 0.842 111 L CB -0.099 42.112 42.059 0.254 0.000 0.953 111 L HN 0.138 nan 8.230 nan 0.000 0.452 112 M N -1.963 117.693 119.600 0.093 0.000 2.419 112 M HA 0.121 4.600 4.480 -0.002 0.000 0.264 112 M C 1.153 177.468 176.300 0.026 0.000 1.082 112 M CA 1.428 56.754 55.300 0.045 0.000 1.119 112 M CB -0.999 31.618 32.600 0.028 0.000 1.398 112 M HN 0.178 nan 8.290 nan 0.000 0.453 113 E N 1.860 122.079 120.200 0.031 0.000 2.368 113 E HA 0.363 4.711 4.350 -0.002 0.000 0.283 113 E C -0.064 176.547 176.600 0.019 0.000 1.476 113 E CA -0.025 56.386 56.400 0.018 0.000 1.786 113 E CB -0.308 29.401 29.700 0.015 0.000 1.518 113 E HN 0.499 nan 8.360 nan 0.000 0.456 114 S N -0.812 114.901 115.700 0.022 0.000 2.475 114 S HA 0.551 5.019 4.470 -0.002 0.000 0.298 114 S C 1.614 176.221 174.600 0.012 0.000 1.119 114 S CA 0.336 58.550 58.200 0.022 0.000 1.085 114 S CB 1.402 64.630 63.200 0.047 0.000 1.028 114 S HN 0.726 nan 8.310 nan 0.000 0.489 115 R N 2.411 122.916 120.500 0.008 0.000 2.293 115 R HA 0.008 4.346 4.340 -0.002 0.000 0.219 115 R C 0.589 176.897 176.300 0.013 0.000 1.091 115 R CA 1.646 57.750 56.100 0.006 0.000 1.004 115 R CB -1.132 29.170 30.300 0.003 0.000 0.865 115 R HN 0.833 nan 8.270 nan 0.000 0.469 116 D N -0.037 120.377 120.400 0.024 0.000 2.359 116 D HA 0.133 4.772 4.640 -0.002 0.000 0.230 116 D C -1.733 174.561 176.300 -0.010 0.000 1.118 116 D CA -2.087 51.934 54.000 0.034 0.000 0.844 116 D CB 1.964 42.819 40.800 0.092 0.000 1.059 116 D HN 0.057 nan 8.370 nan 0.000 0.493 117 P HA -0.152 nan 4.420 nan 0.000 0.217 117 P C 1.032 178.248 177.300 -0.140 0.000 1.150 117 P CA 1.064 64.124 63.100 -0.068 0.000 0.832 117 P CB 0.649 32.316 31.700 -0.054 0.000 0.787 118 Q N -0.241 119.414 119.800 -0.242 0.000 2.046 118 Q HA -0.055 4.283 4.340 -0.002 0.000 0.200 118 Q C 2.471 178.234 176.000 -0.395 0.000 0.975 118 Q CA 1.226 56.751 55.803 -0.464 0.000 0.836 118 Q CB -1.096 27.012 28.738 -1.050 0.000 0.896 118 Q HN 0.222 nan 8.270 nan 0.000 0.428 119 L N -0.220 120.858 121.223 -0.242 0.000 2.017 119 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 119 L C 2.333 179.189 176.870 -0.024 0.000 1.073 119 L CA 1.058 55.884 54.840 -0.024 0.000 0.745 119 L CB -0.742 41.412 42.059 0.159 0.000 0.894 119 L HN 0.279 nan 8.230 nan 0.000 0.432 120 A N 0.148 122.946 122.820 -0.036 0.000 1.873 120 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 120 A C 2.518 180.055 177.584 -0.079 0.000 1.193 120 A CA 2.163 54.180 52.037 -0.032 0.000 0.629 120 A CB -0.855 18.126 19.000 -0.032 0.000 0.826 120 A HN 0.444 nan 8.150 nan 0.000 0.447 121 A N -0.303 122.442 122.820 -0.125 0.000 1.877 121 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 121 A C 2.151 179.617 177.584 -0.197 0.000 1.186 121 A CA 1.643 53.590 52.037 -0.149 0.000 0.620 121 A CB -0.654 18.248 19.000 -0.164 0.000 0.822 121 A HN 0.518 nan 8.150 nan 0.000 0.443 122 I N -0.046 120.365 120.570 -0.266 0.000 2.226 122 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 122 I C 2.624 178.502 176.117 -0.397 0.000 1.100 122 I CA 1.492 62.553 61.300 -0.397 0.000 1.374 122 I CB -0.295 37.332 38.000 -0.622 0.000 1.057 122 I HN 0.221 nan 8.210 nan 0.000 0.413 123 S N 0.868 116.416 115.700 -0.252 0.000 2.399 123 S HA -0.162 4.306 4.470 -0.002 0.000 0.231 123 S C 2.248 176.731 174.600 -0.196 0.000 1.022 123 S CA 1.219 59.288 58.200 -0.219 0.000 0.983 123 S CB -0.411 62.832 63.200 0.071 0.000 0.803 123 S HN 0.545 nan 8.310 nan 0.000 0.480 124 A N 2.019 124.755 122.820 -0.140 0.000 1.877 124 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 124 A C 2.091 179.601 177.584 -0.123 0.000 1.186 124 A CA 1.500 53.478 52.037 -0.099 0.000 0.620 124 A CB -0.457 18.494 19.000 -0.081 0.000 0.822 124 A HN 0.438 nan 8.150 nan 0.000 0.443 125 K N -0.401 119.898 120.400 -0.168 0.000 2.057 125 K HA -0.046 4.272 4.320 -0.002 0.000 0.207 125 K C 2.250 178.735 176.600 -0.193 0.000 1.049 125 K CA 1.164 57.353 56.287 -0.164 0.000 0.931 125 K CB -0.290 32.101 32.500 -0.181 0.000 0.714 125 K HN 0.444 nan 8.250 nan 0.000 0.440 126 A N 1.146 123.776 122.820 -0.317 0.000 1.968 126 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 126 A C 2.067 179.494 177.584 -0.261 0.000 1.169 126 A CA 0.888 52.673 52.037 -0.420 0.000 0.638 126 A CB -0.365 18.082 19.000 -0.921 0.000 0.812 126 A HN 0.266 nan 8.150 nan 0.000 0.446 127 I N -0.096 120.381 120.570 -0.155 0.000 2.361 127 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 127 I C 2.035 178.181 176.117 0.047 0.000 1.133 127 I CA 1.657 62.991 61.300 0.056 0.000 1.413 127 I CB -0.228 37.828 38.000 0.093 0.000 1.073 127 I HN 0.254 nan 8.210 nan 0.000 0.424 128 K N 0.248 120.653 120.400 0.008 0.000 2.026 128 K HA -0.185 4.133 4.320 -0.002 0.000 0.208 128 K C 2.031 178.700 176.600 0.114 0.000 1.048 128 K CA 1.997 58.322 56.287 0.062 0.000 0.929 128 K CB -0.252 32.274 32.500 0.043 0.000 0.713 128 K HN 0.411 nan 8.250 nan 0.000 0.439 129 E N 0.565 120.753 120.200 -0.020 0.000 2.051 129 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 129 E C 2.088 178.429 176.600 -0.432 0.000 0.991 129 E CA 1.084 57.378 56.400 -0.178 0.000 0.799 129 E CB -0.173 29.425 29.700 -0.170 0.000 0.748 129 E HN 0.341 nan 8.360 nan 0.000 0.449 130 A N 1.605 124.313 122.820 -0.186 0.000 1.917 130 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 130 A C 2.052 179.676 177.584 0.067 0.000 1.182 130 A CA 1.654 53.701 52.037 0.016 0.000 0.633 130 A CB -0.525 18.661 19.000 0.309 0.000 0.819 130 A HN 0.107 nan 8.150 nan 0.000 0.448 131 R N -2.024 118.516 120.500 0.067 0.000 2.091 131 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 131 R C 2.061 178.385 176.300 0.039 0.000 1.136 131 R CA 1.862 57.993 56.100 0.051 0.000 0.959 131 R CB -0.558 29.737 30.300 -0.010 0.000 0.856 131 R HN 0.704 nan 8.270 nan 0.000 0.437 132 Y N 0.090 120.379 120.300 -0.019 0.000 2.145 132 Y HA -0.245 4.303 4.550 -0.003 0.000 0.286 132 Y C 2.380 178.410 175.900 0.216 0.000 1.145 132 Y CA 1.893 60.029 58.100 0.060 0.000 1.148 132 Y CB -0.488 37.977 38.460 0.008 0.000 0.981 132 Y HN 0.278 nan 8.280 nan 0.000 0.507 133 H N -1.418 117.871 119.070 0.365 0.000 2.319 133 H HA -0.211 4.343 4.556 -0.002 0.000 0.299 133 H C 2.096 177.653 175.328 0.381 0.000 1.092 133 H CA 1.061 57.322 56.048 0.354 0.000 1.302 133 H CB -0.311 29.639 29.762 0.313 0.000 1.373 133 H HN 0.198 nan 8.280 nan 0.000 0.497 134 L N 1.329 122.804 121.223 0.420 0.000 2.042 134 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 134 L C 2.399 179.451 176.870 0.303 0.000 1.076 134 L CA 1.532 56.577 54.840 0.341 0.000 0.749 134 L CB -0.579 41.623 42.059 0.237 0.000 0.893 134 L HN 0.075 nan 8.230 nan 0.000 0.432 135 R N -1.719 118.924 120.500 0.238 0.000 2.073 135 R HA -0.229 4.109 4.340 -0.002 0.000 0.234 135 R C 2.350 178.779 176.300 0.215 0.000 1.134 135 R CA 2.022 58.222 56.100 0.166 0.000 0.952 135 R CB -0.527 29.825 30.300 0.087 0.000 0.850 135 R HN 0.452 nan 8.270 nan 0.000 0.433 136 F N 0.940 121.011 119.950 0.201 0.000 2.113 136 F HA -0.206 4.319 4.527 -0.002 0.000 0.297 136 F C 2.464 178.430 175.800 0.278 0.000 1.103 136 F CA 1.901 60.048 58.000 0.246 0.000 1.248 136 F CB -0.356 38.829 39.000 0.308 0.000 0.999 136 F HN 0.034 nan 8.300 nan 0.000 0.475 137 S N 0.236 116.117 115.700 0.302 0.000 2.387 137 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 137 S C 2.232 176.828 174.600 -0.007 0.000 1.026 137 S CA 0.798 59.091 58.200 0.155 0.000 0.972 137 S CB -0.740 62.669 63.200 0.348 0.000 0.814 137 S HN 0.512 nan 8.310 nan 0.000 0.477 138 R N 1.500 122.040 120.500 0.067 0.000 2.073 138 R HA -0.038 4.301 4.340 -0.002 0.000 0.234 138 R C 2.525 178.695 176.300 -0.216 0.000 1.134 138 R CA 1.549 57.546 56.100 -0.172 0.000 0.952 138 R CB -1.156 29.196 30.300 0.086 0.000 0.850 138 R HN 0.536 nan 8.270 nan 0.000 0.433 139 G N -0.188 108.511 108.800 -0.168 0.000 2.476 139 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 139 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 139 G C 1.030 175.706 174.900 -0.374 0.000 1.164 139 G CA 0.842 45.776 45.100 -0.278 0.000 0.768 139 G HN 0.493 nan 8.290 nan 0.000 0.560 140 W N -0.095 120.991 121.300 -0.357 0.000 2.467 140 W HA 0.187 4.845 4.660 -0.003 0.000 0.275 140 W C 2.369 178.701 176.519 -0.311 0.000 1.239 140 W CA 0.021 57.160 57.345 -0.344 0.000 1.266 140 W CB -0.116 29.048 29.460 -0.492 0.000 1.112 140 W HN 0.201 nan 8.180 nan 0.000 0.576 141 L N 1.024 122.159 121.223 -0.147 0.000 2.012 141 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 141 L C 2.019 178.791 176.870 -0.164 0.000 1.073 141 L CA 2.149 56.852 54.840 -0.228 0.000 0.748 141 L CB -0.982 40.794 42.059 -0.471 0.000 0.891 141 L HN -0.115 nan 8.230 nan 0.000 0.431 142 E N -0.439 119.651 120.200 -0.184 0.000 2.017 142 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 142 E C 2.378 178.913 176.600 -0.108 0.000 0.997 142 E CA 1.527 57.842 56.400 -0.143 0.000 0.804 142 E CB -0.246 29.362 29.700 -0.153 0.000 0.757 142 E HN 0.325 nan 8.360 nan 0.000 0.448 143 R N -0.073 120.339 120.500 -0.145 0.000 2.133 143 R HA -0.194 4.145 4.340 -0.002 0.000 0.247 143 R C 2.292 178.608 176.300 0.026 0.000 1.151 143 R CA 1.345 57.377 56.100 -0.113 0.000 0.971 143 R CB -0.348 29.766 30.300 -0.309 0.000 0.866 143 R HN 0.213 nan 8.270 nan 0.000 0.447 144 L N -1.774 119.496 121.223 0.077 0.000 2.127 144 L HA 0.006 4.345 4.340 -0.002 0.000 0.203 144 L C 2.503 179.390 176.870 0.029 0.000 1.080 144 L CA 1.150 56.046 54.840 0.093 0.000 0.768 144 L CB -0.454 41.655 42.059 0.083 0.000 0.924 144 L HN 0.324 nan 8.230 nan 0.000 0.444 145 G N -0.756 108.038 108.800 -0.010 0.000 2.421 145 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 145 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 145 G C 1.329 176.218 174.900 -0.017 0.000 1.143 145 G CA 0.270 45.358 45.100 -0.019 0.000 0.784 145 G HN 0.237 nan 8.290 nan 0.000 0.541 146 N N 0.873 119.559 118.700 -0.023 0.000 2.398 146 N HA 0.066 4.805 4.740 -0.002 0.000 0.188 146 N C 1.623 177.126 175.510 -0.010 0.000 1.122 146 N CA 0.524 53.559 53.050 -0.024 0.000 0.866 146 N CB 0.364 38.827 38.487 -0.041 0.000 0.970 146 N HN 0.300 nan 8.380 nan 0.000 0.462 147 G N 0.069 108.873 108.800 0.007 0.000 2.873 147 G HA2 0.050 4.009 3.960 -0.002 0.000 0.170 147 G HA3 0.050 4.009 3.960 -0.002 0.000 0.170 147 G C 0.500 175.412 174.900 0.021 0.000 1.608 147 G CA 0.243 45.357 45.100 0.022 0.000 1.084 147 G HN 0.276 nan 8.290 nan 0.000 0.563 148 T N -1.978 112.595 114.554 0.032 0.000 2.689 148 T HA 0.159 4.508 4.350 -0.002 0.000 0.308 148 T C 0.815 175.528 174.700 0.023 0.000 1.021 148 T CA 0.652 62.768 62.100 0.027 0.000 0.973 148 T CB 0.634 69.522 68.868 0.034 0.000 1.113 148 T HN 0.200 nan 8.240 nan 0.000 0.522 149 D N -0.225 120.186 120.400 0.020 0.000 2.137 149 D HA -0.010 4.628 4.640 -0.002 0.000 0.202 149 D C 2.356 178.669 176.300 0.021 0.000 0.970 149 D CA 0.711 54.721 54.000 0.016 0.000 0.837 149 D CB -0.592 40.216 40.800 0.013 0.000 0.981 149 D HN 0.366 nan 8.370 nan 0.000 0.475 150 V N 1.712 121.642 119.914 0.027 0.000 2.231 150 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 150 V C 2.636 178.753 176.094 0.038 0.000 1.054 150 V CA 2.325 64.645 62.300 0.033 0.000 1.015 150 V CB -1.041 30.805 31.823 0.037 0.000 0.638 150 V HN 0.253 nan 8.190 nan 0.000 0.444 151 S N 0.965 116.692 115.700 0.045 0.000 2.383 151 S HA -0.085 4.383 4.470 -0.002 0.000 0.227 151 S C 2.081 176.702 174.600 0.036 0.000 1.026 151 S CA 1.300 59.532 58.200 0.053 0.000 0.981 151 S CB -1.010 62.236 63.200 0.076 0.000 0.818 151 S HN 0.593 nan 8.310 nan 0.000 0.472 152 G N 0.830 109.645 108.800 0.026 0.000 2.443 152 G HA2 0.016 3.975 3.960 -0.002 0.000 0.219 152 G HA3 0.016 3.975 3.960 -0.002 0.000 0.219 152 G C 1.714 176.620 174.900 0.011 0.000 1.131 152 G CA 1.088 46.195 45.100 0.012 0.000 0.775 152 G HN 0.766 nan 8.290 nan 0.000 0.547 153 Q N 0.899 120.709 119.800 0.017 0.000 2.062 153 Q HA 0.089 4.427 4.340 -0.002 0.000 0.196 153 Q C 2.476 178.491 176.000 0.025 0.000 0.967 153 Q CA 1.512 57.325 55.803 0.018 0.000 0.832 153 Q CB -0.602 28.148 28.738 0.019 0.000 0.899 153 Q HN 0.384 nan 8.270 nan 0.000 0.442 154 K N -0.454 119.965 120.400 0.031 0.000 2.103 154 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 154 K C 2.127 178.744 176.600 0.029 0.000 1.048 154 K CA 1.721 58.030 56.287 0.037 0.000 0.930 154 K CB -0.192 32.336 32.500 0.047 0.000 0.716 154 K HN 0.485 nan 8.250 nan 0.000 0.444 155 M N 1.189 120.798 119.600 0.015 0.000 2.200 155 M HA -0.140 4.338 4.480 -0.002 0.000 0.265 155 M C 2.145 178.455 176.300 0.017 0.000 1.066 155 M CA 1.557 56.855 55.300 -0.003 0.000 1.127 155 M CB -0.213 32.375 32.600 -0.021 0.000 1.379 155 M HN -0.015 nan 8.290 nan 0.000 0.420 156 Q N 0.205 120.016 119.800 0.019 0.000 2.020 156 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 156 Q C 2.007 178.037 176.000 0.050 0.000 0.982 156 Q CA 2.269 58.087 55.803 0.025 0.000 0.838 156 Q CB -0.402 28.340 28.738 0.006 0.000 0.899 156 Q HN 0.681 nan 8.270 nan 0.000 0.423 157 Q N -0.597 119.232 119.800 0.048 0.000 2.112 157 Q HA -0.220 4.118 4.340 -0.002 0.000 0.206 157 Q C 2.041 178.099 176.000 0.097 0.000 0.987 157 Q CA 1.673 57.515 55.803 0.064 0.000 0.858 157 Q CB -0.396 28.376 28.738 0.055 0.000 0.905 157 Q HN 0.532 nan 8.270 nan 0.000 0.420 158 A N 0.777 123.652 122.820 0.091 0.000 1.883 158 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 158 A C 2.032 179.737 177.584 0.200 0.000 1.186 158 A CA 1.414 53.519 52.037 0.112 0.000 0.624 158 A CB -0.701 18.328 19.000 0.049 0.000 0.822 158 A HN 0.342 nan 8.150 nan 0.000 0.444 159 I N 0.124 120.825 120.570 0.219 0.000 2.226 159 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 159 I C 2.146 178.513 176.117 0.418 0.000 1.100 159 I CA 1.193 62.746 61.300 0.422 0.000 1.374 159 I CB -0.486 37.721 38.000 0.345 0.000 1.057 159 I HN 0.317 nan 8.210 nan 0.000 0.413 160 N N 1.099 119.937 118.700 0.229 0.000 2.080 160 N HA -0.187 4.551 4.740 -0.002 0.000 0.189 160 N C 1.775 177.420 175.510 0.225 0.000 1.036 160 N CA 1.170 54.328 53.050 0.179 0.000 0.846 160 N CB -0.430 38.109 38.487 0.087 0.000 1.015 160 N HN 0.269 nan 8.380 nan 0.000 0.423 161 K N 0.547 121.068 120.400 0.201 0.000 2.107 161 K HA -0.085 4.233 4.320 -0.002 0.000 0.211 161 K C 1.514 178.274 176.600 0.266 0.000 1.049 161 K CA 1.175 57.582 56.287 0.200 0.000 0.927 161 K CB -0.082 32.530 32.500 0.187 0.000 0.714 161 K HN 0.147 nan 8.250 nan 0.000 0.452 162 L N -0.843 120.609 121.223 0.382 0.000 2.640 162 L HA 0.020 4.358 4.340 -0.002 0.000 0.230 162 L C 1.812 178.931 176.870 0.415 0.000 1.123 162 L CA -0.409 54.736 54.840 0.508 0.000 0.900 162 L CB -0.107 42.305 42.059 0.589 0.000 1.146 162 L HN 0.403 nan 8.230 nan 0.000 0.484 163 W N 2.770 124.156 121.300 0.144 0.000 2.363 163 W HA -0.196 4.462 4.660 -0.002 0.000 0.296 163 W C 2.277 178.738 176.519 -0.097 0.000 1.212 163 W CA 1.543 58.898 57.345 0.016 0.000 1.260 163 W CB 0.043 29.544 29.460 0.069 0.000 1.131 163 W HN 0.282 nan 8.180 nan 0.000 0.530 164 R N -0.446 120.004 120.500 -0.084 0.000 2.249 164 R HA -0.181 4.157 4.340 -0.002 0.000 0.230 164 R C 1.326 177.302 176.300 -0.539 0.000 1.121 164 R CA 1.302 57.254 56.100 -0.246 0.000 0.997 164 R CB -1.417 28.671 30.300 -0.353 0.000 0.867 164 R HN 0.151 nan 8.270 nan 0.000 0.465 165 F N 1.714 121.546 119.950 -0.197 0.000 2.727 165 F HA 0.138 4.664 4.527 -0.002 0.000 0.302 165 F C 2.177 177.648 175.800 -0.548 0.000 1.097 165 F CA 0.728 58.552 58.000 -0.294 0.000 1.330 165 F CB 0.164 39.054 39.000 -0.183 0.000 1.084 165 F HN 0.079 nan 8.300 nan 0.000 0.578 166 T N -2.744 111.397 114.554 -0.690 0.000 2.978 166 T HA 0.068 4.417 4.350 -0.002 0.000 0.262 166 T C 2.252 176.301 174.700 -1.085 0.000 1.063 166 T CA 0.815 62.287 62.100 -1.047 0.000 1.140 166 T CB -0.435 67.548 68.868 -1.474 0.000 0.886 166 T HN 0.141 nan 8.240 nan 0.000 0.470 167 A N 1.754 123.975 122.820 -1.000 0.000 1.972 167 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 167 A C 2.263 179.524 177.584 -0.539 0.000 1.169 167 A CA 1.630 53.230 52.037 -0.728 0.000 0.635 167 A CB -0.814 17.678 19.000 -0.847 0.000 0.810 167 A HN 0.659 nan 8.150 nan 0.000 0.446 168 E N -0.070 119.802 120.200 -0.548 0.000 2.204 168 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 168 E C 1.680 177.898 176.600 -0.637 0.000 0.990 168 E CA 0.715 56.844 56.400 -0.451 0.000 0.821 168 E CB -0.232 29.257 29.700 -0.352 0.000 0.750 168 E HN 0.694 nan 8.360 nan 0.000 0.477 169 L N -0.357 120.223 121.223 -1.071 0.000 2.187 169 L HA -0.166 4.173 4.340 -0.002 0.000 0.213 169 L C 1.263 177.528 176.870 -1.008 0.000 1.100 169 L CA 0.947 54.903 54.840 -1.475 0.000 0.765 169 L CB -0.173 40.522 42.059 -2.274 0.000 0.904 169 L HN 0.198 nan 8.230 nan 0.000 0.437 170 F N -2.365 117.426 119.950 -0.264 0.000 2.706 170 F HA 0.200 4.726 4.527 -0.003 0.000 0.313 170 F C 0.979 176.729 175.800 -0.085 0.000 1.096 170 F CA -1.253 56.674 58.000 -0.121 0.000 1.219 170 F CB -0.228 38.677 39.000 -0.158 0.000 1.051 170 F HN -0.083 nan 8.300 nan 0.000 0.568 171 D N 2.182 122.559 120.400 -0.038 0.000 2.425 171 D HA 0.340 4.978 4.640 -0.002 0.000 0.247 171 D C -0.416 175.890 176.300 0.011 0.000 1.147 171 D CA 0.360 54.346 54.000 -0.023 0.000 0.879 171 D CB 1.349 42.098 40.800 -0.086 0.000 1.179 171 D HN 0.183 nan 8.370 nan 0.000 0.456 172 A N 3.626 126.464 122.820 0.031 0.000 2.343 172 A HA 0.471 4.790 4.320 -0.002 0.000 0.308 172 A C -0.641 176.962 177.584 0.032 0.000 1.092 172 A CA -0.833 51.232 52.037 0.046 0.000 0.751 172 A CB 1.383 20.418 19.000 0.058 0.000 1.203 172 A HN 0.665 nan 8.150 nan 0.000 0.452 173 D N 0.773 121.195 120.400 0.037 0.000 2.506 173 D HA 0.276 4.914 4.640 -0.002 0.000 0.254 173 D C 0.827 177.145 176.300 0.030 0.000 1.089 173 D CA -0.232 53.784 54.000 0.026 0.000 1.050 173 D CB 0.259 41.071 40.800 0.019 0.000 1.221 173 D HN 0.563 nan 8.370 nan 0.000 0.589 174 E N -0.253 119.960 120.200 0.022 0.000 2.160 174 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 174 E C 1.933 178.546 176.600 0.021 0.000 0.991 174 E CA 0.928 57.338 56.400 0.017 0.000 0.810 174 E CB -0.483 29.224 29.700 0.012 0.000 0.742 174 E HN 0.454 nan 8.360 nan 0.000 0.466 175 I N 2.167 122.758 120.570 0.035 0.000 2.202 175 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 175 I C 2.134 178.279 176.117 0.047 0.000 1.091 175 I CA 1.426 62.755 61.300 0.050 0.000 1.368 175 I CB -0.275 37.776 38.000 0.084 0.000 1.058 175 I HN 0.001 nan 8.210 nan 0.000 0.410 176 D N 0.965 121.413 120.400 0.080 0.000 2.087 176 D HA -0.174 4.464 4.640 -0.002 0.000 0.192 176 D C 2.294 178.595 176.300 0.002 0.000 0.993 176 D CA 1.646 55.691 54.000 0.075 0.000 0.828 176 D CB -0.265 40.607 40.800 0.119 0.000 0.968 176 D HN 0.313 nan 8.370 nan 0.000 0.448 177 I N 1.490 122.067 120.570 0.013 0.000 2.127 177 I HA -0.283 3.885 4.170 -0.002 0.000 0.241 177 I C 2.654 178.760 176.117 -0.018 0.000 1.075 177 I CA 1.252 62.552 61.300 -0.000 0.000 1.334 177 I CB -0.348 37.657 38.000 0.008 0.000 1.040 177 I HN -0.083 nan 8.210 nan 0.000 0.405 178 A N 0.963 123.773 122.820 -0.017 0.000 1.892 178 A HA -0.196 4.122 4.320 -0.002 0.000 0.218 178 A C 2.297 179.855 177.584 -0.044 0.000 1.188 178 A CA 1.749 53.773 52.037 -0.023 0.000 0.631 178 A CB -1.013 17.979 19.000 -0.014 0.000 0.822 178 A HN 0.430 nan 8.150 nan 0.000 0.447 179 L N -0.681 120.495 121.223 -0.077 0.000 2.291 179 L HA -0.080 4.258 4.340 -0.002 0.000 0.214 179 L C 2.828 179.619 176.870 -0.132 0.000 1.120 179 L CA 1.100 55.864 54.840 -0.127 0.000 0.799 179 L CB -0.298 41.623 42.059 -0.231 0.000 0.925 179 L HN 0.531 nan 8.230 nan 0.000 0.446 180 S N 0.245 115.880 115.700 -0.108 0.000 2.368 180 S HA -0.193 4.276 4.470 -0.002 0.000 0.224 180 S C 1.794 176.367 174.600 -0.045 0.000 1.029 180 S CA 1.369 59.524 58.200 -0.074 0.000 0.988 180 S CB -0.027 63.148 63.200 -0.043 0.000 0.838 180 S HN 0.460 nan 8.310 nan 0.000 0.462 181 E N 0.289 120.468 120.200 -0.035 0.000 2.204 181 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 181 E C 1.718 178.304 176.600 -0.023 0.000 0.989 181 E CA 0.950 57.337 56.400 -0.023 0.000 0.824 181 E CB 0.006 29.696 29.700 -0.016 0.000 0.756 181 E HN 0.479 nan 8.360 nan 0.000 0.477 182 E N -0.441 119.740 120.200 -0.031 0.000 2.502 182 E HA 0.007 4.356 4.350 -0.002 0.000 0.194 182 E C 1.142 177.727 176.600 -0.026 0.000 1.062 182 E CA 0.602 56.987 56.400 -0.025 0.000 0.867 182 E CB 0.518 30.202 29.700 -0.027 0.000 0.888 182 E HN 0.372 nan 8.360 nan 0.000 0.510 183 G N 1.478 110.259 108.800 -0.032 0.000 2.155 183 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.257 183 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.257 183 G C 0.983 175.864 174.900 -0.032 0.000 0.983 183 G CA 0.676 45.759 45.100 -0.027 0.000 0.676 183 G HN 0.385 nan 8.290 nan 0.000 0.528 184 I N 0.078 120.615 120.570 -0.055 0.000 2.731 184 I HA 0.394 4.562 4.170 -0.002 0.000 0.260 184 I C 1.725 177.775 176.117 -0.111 0.000 1.138 184 I CA 1.049 62.314 61.300 -0.058 0.000 1.461 184 I CB -0.020 37.947 38.000 -0.055 0.000 1.128 184 I HN 0.412 nan 8.210 nan 0.000 0.438 185 A N 0.554 123.245 122.820 -0.215 0.000 2.322 185 A HA 0.690 5.009 4.320 -0.002 0.000 0.327 185 A C -0.639 176.865 177.584 -0.132 0.000 1.134 185 A CA -0.395 51.430 52.037 -0.353 0.000 0.831 185 A CB 1.221 19.679 19.000 -0.903 0.000 1.288 185 A HN -0.103 nan 8.150 nan 0.000 0.472 186 V N 1.879 121.782 119.914 -0.017 0.000 2.465 186 V HA 0.186 4.305 4.120 -0.002 0.000 0.279 186 V C -0.085 176.046 176.094 0.061 0.000 1.045 186 V CA -0.433 61.887 62.300 0.033 0.000 0.938 186 V CB 1.309 33.160 31.823 0.046 0.000 0.986 186 V HN 0.900 nan 8.190 nan 0.000 0.467 187 D N 7.072 127.495 120.400 0.039 0.000 2.346 187 D HA 0.158 4.797 4.640 -0.002 0.000 0.260 187 D C -1.577 174.780 176.300 0.095 0.000 1.252 187 D CA -1.902 52.135 54.000 0.061 0.000 0.895 187 D CB 1.827 42.648 40.800 0.035 0.000 1.097 187 D HN 0.212 nan 8.370 nan 0.000 0.489 188 P HA -0.146 nan 4.420 nan 0.000 0.219 188 P C 1.370 178.816 177.300 0.244 0.000 1.146 188 P CA 1.618 64.844 63.100 0.211 0.000 0.808 188 P CB 0.124 31.956 31.700 0.220 0.000 0.779 189 R N 0.008 120.602 120.500 0.156 0.000 2.152 189 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 189 R C 2.123 178.451 176.300 0.047 0.000 1.117 189 R CA 2.208 58.375 56.100 0.112 0.000 0.981 189 R CB -2.453 27.884 30.300 0.063 0.000 0.870 189 R HN 0.472 nan 8.270 nan 0.000 0.451 190 T N -1.643 112.941 114.554 0.051 0.000 3.055 190 T HA 0.093 4.442 4.350 -0.002 0.000 0.265 190 T C 1.886 176.594 174.700 0.014 0.000 1.111 190 T CA 1.022 63.131 62.100 0.015 0.000 1.118 190 T CB -0.170 68.707 68.868 0.015 0.000 0.909 190 T HN 0.388 nan 8.240 nan 0.000 0.501 191 L N 0.120 121.389 121.223 0.077 0.000 2.552 191 L HA 0.246 4.585 4.340 -0.002 0.000 0.227 191 L C 2.980 179.893 176.870 0.071 0.000 1.146 191 L CA 0.263 55.172 54.840 0.114 0.000 0.858 191 L CB -0.491 41.677 42.059 0.181 0.000 0.969 191 L HN 0.242 nan 8.230 nan 0.000 0.451 192 R N 0.982 121.349 120.500 -0.221 0.000 2.080 192 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 192 R C 2.379 178.470 176.300 -0.349 0.000 1.137 192 R CA 1.694 57.325 56.100 -0.782 0.000 0.943 192 R CB -0.227 29.591 30.300 -0.803 0.000 0.846 192 R HN 0.316 nan 8.270 nan 0.000 0.431 193 A N 0.827 123.529 122.820 -0.196 0.000 1.865 193 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 193 A C 2.427 179.958 177.584 -0.089 0.000 1.191 193 A CA 1.984 53.939 52.037 -0.137 0.000 0.623 193 A CB -1.085 17.862 19.000 -0.088 0.000 0.826 193 A HN 0.581 nan 8.150 nan 0.000 0.444 194 A N -1.907 120.896 122.820 -0.027 0.000 1.908 194 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 194 A C 2.019 179.631 177.584 0.047 0.000 1.181 194 A CA 1.686 53.728 52.037 0.009 0.000 0.627 194 A CB -0.920 18.097 19.000 0.028 0.000 0.818 194 A HN 0.865 nan 8.150 nan 0.000 0.445 195 W N 0.703 121.967 121.300 -0.061 0.000 2.379 195 W HA -0.115 4.544 4.660 -0.003 0.000 0.307 195 W C 2.086 178.547 176.519 -0.098 0.000 1.200 195 W CA 1.831 59.183 57.345 0.012 0.000 1.297 195 W CB -0.035 29.581 29.460 0.260 0.000 1.140 195 W HN 0.453 nan 8.180 nan 0.000 0.507 196 E N -0.119 120.045 120.200 -0.060 0.000 2.150 196 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 196 E C 2.289 178.540 176.600 -0.583 0.000 0.985 196 E CA 1.055 57.084 56.400 -0.618 0.000 0.814 196 E CB -0.484 28.713 29.700 -0.837 0.000 0.752 196 E HN 0.320 nan 8.360 nan 0.000 0.466 197 A N 1.606 124.256 122.820 -0.283 0.000 1.883 197 A HA -0.270 4.048 4.320 -0.002 0.000 0.217 197 A C 2.105 179.638 177.584 -0.085 0.000 1.186 197 A CA 1.955 53.908 52.037 -0.141 0.000 0.624 197 A CB -0.382 18.571 19.000 -0.078 0.000 0.822 197 A HN 0.178 nan 8.150 nan 0.000 0.444 198 E N -0.317 119.806 120.200 -0.129 0.000 2.051 198 E HA -0.070 4.279 4.350 -0.002 0.000 0.189 198 E C 1.796 178.369 176.600 -0.044 0.000 0.979 198 E CA 1.623 57.971 56.400 -0.087 0.000 0.803 198 E CB -0.401 29.215 29.700 -0.140 0.000 0.761 198 E HN 0.212 nan 8.360 nan 0.000 0.451 199 V N 0.469 120.230 119.914 -0.256 0.000 2.323 199 V HA -0.147 3.972 4.120 -0.002 0.000 0.244 199 V C 2.117 178.415 176.094 0.341 0.000 1.041 199 V CA 1.524 63.772 62.300 -0.086 0.000 1.025 199 V CB -0.678 30.681 31.823 -0.773 0.000 0.656 199 V HN 0.215 nan 8.190 nan 0.000 0.451 200 F N 1.289 121.242 119.950 0.005 0.000 2.095 200 F HA -0.192 4.333 4.527 -0.002 0.000 0.298 200 F C 2.529 178.361 175.800 0.053 0.000 1.104 200 F CA 1.175 59.211 58.000 0.059 0.000 1.232 200 F CB -1.593 37.440 39.000 0.054 0.000 0.987 200 F HN 0.135 nan 8.300 nan 0.000 0.475 201 A N 0.235 123.203 122.820 0.247 0.000 1.908 201 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 201 A C 2.639 180.297 177.584 0.122 0.000 1.181 201 A CA 1.950 54.074 52.037 0.144 0.000 0.627 201 A CB -1.543 17.517 19.000 0.101 0.000 0.818 201 A HN 0.407 nan 8.150 nan 0.000 0.445 202 G N -0.030 108.879 108.800 0.183 0.000 2.421 202 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.216 202 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.216 202 G C 1.541 176.450 174.900 0.014 0.000 1.171 202 G CA 1.102 46.263 45.100 0.103 0.000 0.775 202 G HN 0.472 nan 8.290 nan 0.000 0.543 203 I N 1.049 121.688 120.570 0.115 0.000 2.208 203 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 203 I C 2.602 178.722 176.117 0.004 0.000 1.097 203 I CA 1.028 62.365 61.300 0.061 0.000 1.363 203 I CB -0.322 37.745 38.000 0.112 0.000 1.051 203 I HN 0.072 nan 8.210 nan 0.000 0.413 204 N N 0.846 119.557 118.700 0.019 0.000 2.036 204 N HA -0.254 4.485 4.740 -0.002 0.000 0.195 204 N C 1.775 177.278 175.510 -0.012 0.000 1.037 204 N CA 1.473 54.522 53.050 -0.001 0.000 0.855 204 N CB -0.390 38.111 38.487 0.023 0.000 1.033 204 N HN 0.369 nan 8.380 nan 0.000 0.423 205 E N -0.019 120.176 120.200 -0.009 0.000 2.153 205 E HA -0.052 4.296 4.350 -0.002 0.000 0.194 205 E C 1.256 177.829 176.600 -0.045 0.000 0.988 205 E CA 0.939 57.324 56.400 -0.025 0.000 0.811 205 E CB -0.074 29.610 29.700 -0.026 0.000 0.746 205 E HN 0.398 nan 8.360 nan 0.000 0.466 206 A N 0.473 123.258 122.820 -0.058 0.000 2.235 206 A HA -0.031 4.287 4.320 -0.002 0.000 0.208 206 A C 0.770 178.326 177.584 -0.046 0.000 1.172 206 A CA 1.124 53.121 52.037 -0.067 0.000 0.786 206 A CB -0.752 18.193 19.000 -0.093 0.000 0.804 206 A HN 0.384 nan 8.150 nan 0.000 0.479 207 T N -3.192 111.340 114.554 -0.037 0.000 3.967 207 T HA -0.162 4.186 4.350 -0.002 0.000 0.366 207 T C -0.197 174.483 174.700 -0.034 0.000 0.759 207 T CA 1.238 63.319 62.100 -0.032 0.000 1.971 207 T CB -2.921 65.930 68.868 -0.028 0.000 1.806 207 T HN 0.511 nan 8.240 nan 0.000 0.825 208 L N -0.337 120.863 121.223 -0.038 0.000 2.277 208 L HA 0.685 5.023 4.340 -0.002 0.000 0.254 208 L C -0.108 176.722 176.870 -0.067 0.000 1.044 208 L CA -1.512 53.302 54.840 -0.043 0.000 0.842 208 L CB 1.477 43.516 42.059 -0.032 0.000 1.422 208 L HN 0.127 nan 8.230 nan 0.000 0.422 209 N N 0.560 119.208 118.700 -0.087 0.000 2.425 209 N HA 0.256 4.994 4.740 -0.002 0.000 0.268 209 N C -0.747 174.629 175.510 -0.225 0.000 0.991 209 N CA -0.378 52.589 53.050 -0.139 0.000 0.931 209 N CB 2.216 40.628 38.487 -0.125 0.000 1.130 209 N HN 0.154 nan 8.380 nan 0.000 0.493 210 V N 4.947 124.670 119.914 -0.317 0.000 2.493 210 V HA 0.042 4.160 4.120 -0.002 0.000 0.292 210 V C -1.517 174.217 176.094 -0.599 0.000 1.016 210 V CA -0.717 61.251 62.300 -0.554 0.000 1.097 210 V CB 0.068 31.457 31.823 -0.723 0.000 0.947 210 V HN 0.573 nan 8.190 nan 0.000 0.479 211 P HA 0.480 nan 4.420 nan 0.000 0.274 211 P C -0.719 176.220 177.300 -0.602 0.000 1.237 211 P CA -0.016 62.710 63.100 -0.625 0.000 0.793 211 P CB 0.665 31.961 31.700 -0.674 0.000 0.977 212 Q N -1.463 118.168 119.800 -0.283 0.000 2.296 212 Q HA 0.599 4.938 4.340 -0.002 0.000 0.254 212 Q C -0.430 175.554 176.000 -0.026 0.000 0.936 212 Q CA -0.289 55.450 55.803 -0.107 0.000 0.834 212 Q CB 0.549 29.227 28.738 -0.101 0.000 1.340 212 Q HN 0.686 nan 8.270 nan 0.000 0.428 213 E N -0.038 120.188 120.200 0.043 0.000 4.071 213 E HA 0.561 4.909 4.350 -0.002 0.000 0.230 213 E C 0.584 177.210 176.600 0.043 0.000 1.138 213 E CA 0.913 57.447 56.400 0.224 0.000 1.388 213 E CB -0.401 29.489 29.700 0.317 0.000 1.220 213 E HN 1.854 nan 8.360 nan 0.000 0.404 214 Q N 0.033 119.831 119.800 -0.003 0.000 2.103 214 Q HA 0.627 4.966 4.340 -0.002 0.000 0.764 214 Q C 1.493 177.213 176.000 -0.467 0.000 1.022 214 Q CA 0.827 56.535 55.803 -0.159 0.000 1.064 214 Q CB -0.704 28.003 28.738 -0.051 0.000 1.844 214 Q HN 2.051 nan 8.270 nan 0.000 0.426 215 A N -0.739 121.911 122.820 -0.284 0.000 2.401 215 A HA 0.574 4.893 4.320 -0.002 0.000 0.259 215 A C -0.999 176.483 177.584 -0.169 0.000 1.103 215 A CA -0.237 51.633 52.037 -0.278 0.000 0.789 215 A CB 0.078 19.001 19.000 -0.128 0.000 1.035 215 A HN 0.590 nan 8.150 nan 0.000 0.491 216 Y N 1.399 121.654 120.300 -0.076 0.000 2.409 216 Y HA 0.489 5.037 4.550 -0.002 0.000 0.339 216 Y C 0.572 176.395 175.900 -0.129 0.000 1.033 216 Y CA -1.193 56.829 58.100 -0.130 0.000 1.094 216 Y CB 1.366 39.759 38.460 -0.110 0.000 1.210 216 Y HN 0.548 nan 8.280 nan 0.000 0.456 217 R N 2.004 122.502 120.500 -0.002 0.000 2.229 217 R HA 0.434 4.773 4.340 -0.002 0.000 0.332 217 R C 0.114 176.428 176.300 0.024 0.000 0.989 217 R CA -0.277 55.825 56.100 0.002 0.000 0.842 217 R CB 1.069 31.366 30.300 -0.003 0.000 1.119 217 R HN 0.883 nan 8.270 nan 0.000 0.456 218 T N -2.305 112.251 114.554 0.004 0.000 2.807 218 T HA 0.719 5.068 4.350 -0.002 0.000 0.277 218 T C 0.884 175.554 174.700 -0.049 0.000 1.006 218 T CA 0.074 62.150 62.100 -0.041 0.000 1.006 218 T CB 2.336 71.166 68.868 -0.063 0.000 1.274 218 T HN 0.572 nan 8.240 nan 0.000 0.569 219 G N -1.051 107.693 108.800 -0.093 0.000 2.380 219 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.197 219 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.197 219 G C 1.252 176.021 174.900 -0.218 0.000 1.001 219 G CA 0.322 45.348 45.100 -0.123 0.000 0.668 219 G HN 1.347 nan 8.290 nan 0.000 0.483 220 G N 1.005 109.655 108.800 -0.251 0.000 2.513 220 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.219 220 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.219 220 G C 1.546 176.310 174.900 -0.227 0.000 1.160 220 G CA 1.725 46.613 45.100 -0.353 0.000 0.767 220 G HN 0.582 nan 8.290 nan 0.000 0.571 221 K N 0.049 120.360 120.400 -0.148 0.000 2.362 221 K HA 0.010 4.328 4.320 -0.002 0.000 0.200 221 K C 2.101 178.660 176.600 -0.069 0.000 1.046 221 K CA 0.885 57.117 56.287 -0.092 0.000 0.952 221 K CB 0.041 32.487 32.500 -0.089 0.000 0.753 221 K HN 0.211 nan 8.250 nan 0.000 0.466 222 K N -0.867 119.476 120.400 -0.094 0.000 2.374 222 K HA 0.096 4.415 4.320 -0.002 0.000 0.196 222 K C 0.659 177.227 176.600 -0.055 0.000 1.023 222 K CA 0.457 56.706 56.287 -0.063 0.000 1.103 222 K CB 1.079 33.542 32.500 -0.061 0.000 0.848 222 K HN 0.243 nan 8.250 nan 0.000 0.528 223 G N 1.170 109.916 108.800 -0.089 0.000 2.131 223 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.223 223 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.223 223 G C -0.320 174.526 174.900 -0.089 0.000 0.990 223 G CA -0.386 44.715 45.100 0.001 0.000 0.671 223 G HN 0.131 nan 8.290 nan 0.000 0.521 224 L N 1.635 122.666 121.223 -0.320 0.000 2.305 224 L HA 0.677 5.015 4.340 -0.002 0.000 0.284 224 L C 0.354 176.954 176.870 -0.450 0.000 1.013 224 L CA -1.080 53.620 54.840 -0.234 0.000 0.819 224 L CB 1.233 43.215 42.059 -0.127 0.000 1.227 224 L HN 0.126 nan 8.230 nan 0.000 0.417 225 H N 0.307 119.380 119.070 0.006 0.000 2.864 225 H HA 0.450 5.004 4.556 -0.003 0.000 0.354 225 H C -0.218 175.120 175.328 0.017 0.000 1.208 225 H CA -0.597 55.450 56.048 -0.001 0.000 1.191 225 H CB 2.276 32.026 29.762 -0.019 0.000 1.889 225 H HN 0.619 nan 8.280 nan 0.000 0.574 226 T N -2.115 112.539 114.554 0.166 0.000 2.771 226 T HA 0.026 4.375 4.350 -0.002 0.000 0.290 226 T C 1.186 175.938 174.700 0.087 0.000 1.005 226 T CA -0.510 61.679 62.100 0.149 0.000 0.944 226 T CB 0.452 69.457 68.868 0.229 0.000 1.147 226 T HN 0.698 nan 8.240 nan 0.000 0.534 227 E N -0.338 119.862 120.200 0.001 0.000 2.333 227 E HA -0.246 4.103 4.350 -0.002 0.000 0.200 227 E C 1.496 177.946 176.600 -0.251 0.000 1.010 227 E CA 1.592 57.883 56.400 -0.182 0.000 0.841 227 E CB -0.574 28.923 29.700 -0.338 0.000 0.757 227 E HN 0.828 nan 8.360 nan 0.000 0.508 228 H N -0.399 118.650 119.070 -0.036 0.000 2.486 228 H HA 0.099 4.653 4.556 -0.002 0.000 0.287 228 H C 1.742 177.007 175.328 -0.105 0.000 1.010 228 H CA 0.481 56.489 56.048 -0.066 0.000 1.324 228 H CB 0.154 29.874 29.762 -0.071 0.000 1.446 228 H HN 0.037 nan 8.280 nan 0.000 0.537 229 L N 0.703 121.910 121.223 -0.026 0.000 2.027 229 L HA -0.009 4.330 4.340 -0.002 0.000 0.206 229 L C 2.396 179.144 176.870 -0.203 0.000 1.074 229 L CA 1.899 56.634 54.840 -0.175 0.000 0.745 229 L CB -1.099 40.758 42.059 -0.338 0.000 0.898 229 L HN 0.328 nan 8.230 nan 0.000 0.433 230 G N -0.008 108.699 108.800 -0.155 0.000 2.719 230 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.219 230 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.219 230 G C -0.536 174.292 174.900 -0.119 0.000 1.234 230 G CA 1.242 46.262 45.100 -0.132 0.000 0.788 230 G HN 0.392 nan 8.290 nan 0.000 0.619 231 P HA -0.068 nan 4.420 nan 0.000 0.218 231 P C 2.178 179.432 177.300 -0.076 0.000 1.148 231 P CA 1.151 64.206 63.100 -0.075 0.000 0.822 231 P CB -0.101 31.560 31.700 -0.066 0.000 0.784 232 M N -1.446 118.096 119.600 -0.097 0.000 2.067 232 M HA -0.136 4.342 4.480 -0.002 0.000 0.260 232 M C 2.099 178.326 176.300 -0.122 0.000 1.069 232 M CA 1.870 57.108 55.300 -0.104 0.000 1.117 232 M CB -0.945 31.576 32.600 -0.133 0.000 1.334 232 M HN -0.080 nan 8.290 nan 0.000 0.407 233 L N -0.381 120.725 121.223 -0.195 0.000 2.083 233 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 233 L C 2.802 179.625 176.870 -0.079 0.000 1.083 233 L CA 1.121 55.842 54.840 -0.198 0.000 0.752 233 L CB -1.073 40.794 42.059 -0.322 0.000 0.899 233 L HN 0.317 nan 8.230 nan 0.000 0.433 234 A N 0.592 123.370 122.820 -0.071 0.000 1.873 234 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 234 A C 2.419 179.996 177.584 -0.011 0.000 1.193 234 A CA 2.535 54.552 52.037 -0.033 0.000 0.629 234 A CB -0.979 17.997 19.000 -0.039 0.000 0.826 234 A HN 0.456 nan 8.150 nan 0.000 0.447 235 E N -0.740 119.450 120.200 -0.017 0.000 2.208 235 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 235 E C 1.909 178.525 176.600 0.027 0.000 0.988 235 E CA 1.450 57.849 56.400 -0.002 0.000 0.828 235 E CB -0.744 28.949 29.700 -0.011 0.000 0.763 235 E HN 0.853 nan 8.360 nan 0.000 0.478 236 M N -0.910 118.713 119.600 0.038 0.000 2.514 236 M HA 0.059 4.538 4.480 -0.002 0.000 0.258 236 M C 2.040 178.461 176.300 0.202 0.000 1.119 236 M CA 1.051 56.413 55.300 0.103 0.000 1.111 236 M CB 0.384 33.023 32.600 0.066 0.000 1.390 236 M HN 0.251 nan 8.290 nan 0.000 0.475 237 Q N 0.007 119.894 119.800 0.146 0.000 2.212 237 Q HA -0.009 4.330 4.340 -0.002 0.000 0.199 237 Q C 1.190 177.244 176.000 0.091 0.000 0.950 237 Q CA 0.994 56.920 55.803 0.204 0.000 0.863 237 Q CB -0.307 28.515 28.738 0.140 0.000 0.944 237 Q HN 0.696 nan 8.270 nan 0.000 0.465 238 Y N 0.000 120.324 120.300 0.039 0.000 2.660 238 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 238 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 238 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758