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 3ba8_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLTLTAATTR AQELRKQLNQ YSHEYYVKDQ PSVEDYVYDR LYKELVDIET DATA SEQUENCE EFPDLITPDS PTQRVGGKVL SGFEKAPHDI PMYSLNDGFS KEDIFAFDER DATA SEQUENCE VRKAIGKPVA YCCELKIDGL AISLRYENGV FVRGATRGDG TVGENITENL DATA SEQUENCE RTVRSVPMRL TEPISVEVRG ECYMPKQSFV ALNEEREENG QDIFANPRNA DATA SEQUENCE AAGSLRQLDT KIVAKRNLNT FLYTVADFGP MKAKTQFEAL EELSAIGFRT DATA SEQUENCE NPERQLCQSI DEVWAYIEEY HEKRSTLPYE IDGIVIKVNE FALQDELGFT DATA SEQUENCE VKAPRWAIAY KFP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.331 177.300 0.052 0.000 1.155 5 P CA 0.000 63.124 63.100 0.040 0.000 0.800 5 P CB 0.000 31.721 31.700 0.035 0.000 0.726 6 L N 2.609 123.883 121.223 0.085 0.000 2.287 6 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 6 L C 0.231 177.180 176.870 0.131 0.000 1.022 6 L CA -0.175 54.721 54.840 0.093 0.000 0.814 6 L CB 1.126 43.254 42.059 0.116 0.000 1.217 6 L HN 0.404 nan 8.230 nan 0.000 0.420 7 T N 1.309 115.884 114.554 0.035 0.000 2.788 7 T HA 0.166 4.516 4.350 -0.000 0.000 0.287 7 T C 1.127 175.684 174.700 -0.238 0.000 1.007 7 T CA -0.422 61.668 62.100 -0.016 0.000 1.005 7 T CB 0.692 69.539 68.868 -0.036 0.000 1.012 7 T HN 0.583 nan 8.240 nan 0.000 0.530 8 L N 1.046 122.036 121.223 -0.388 0.000 2.083 8 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 8 L C 2.577 179.194 176.870 -0.423 0.000 1.083 8 L CA 2.071 56.462 54.840 -0.748 0.000 0.752 8 L CB -1.542 40.229 42.059 -0.480 0.000 0.899 8 L HN 0.957 nan 8.230 nan 0.000 0.433 9 T N -0.071 114.343 114.554 -0.234 0.000 2.674 9 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 9 T C 1.903 176.519 174.700 -0.139 0.000 1.039 9 T CA 1.547 63.555 62.100 -0.153 0.000 1.150 9 T CB -0.586 68.225 68.868 -0.095 0.000 0.864 9 T HN 0.534 nan 8.240 nan 0.000 0.427 10 A N 1.364 124.110 122.820 -0.123 0.000 1.902 10 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 10 A C 2.636 180.159 177.584 -0.102 0.000 1.181 10 A CA 1.827 53.812 52.037 -0.087 0.000 0.623 10 A CB -1.098 17.869 19.000 -0.054 0.000 0.818 10 A HN 0.506 nan 8.150 nan 0.000 0.443 11 A N -0.930 121.793 122.820 -0.161 0.000 1.902 11 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 11 A C 2.287 179.787 177.584 -0.141 0.000 1.181 11 A CA 2.282 54.230 52.037 -0.147 0.000 0.623 11 A CB -1.305 17.539 19.000 -0.259 0.000 0.818 11 A HN 0.426 nan 8.150 nan 0.000 0.443 12 T N -0.266 114.175 114.554 -0.187 0.000 2.759 12 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 12 T C 1.981 176.630 174.700 -0.086 0.000 1.042 12 T CA 1.993 64.014 62.100 -0.132 0.000 1.140 12 T CB -0.468 68.318 68.868 -0.136 0.000 0.864 12 T HN 0.562 nan 8.240 nan 0.000 0.455 13 T N 1.275 115.781 114.554 -0.081 0.000 2.770 13 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 13 T C 2.144 176.813 174.700 -0.051 0.000 1.039 13 T CA 0.999 63.064 62.100 -0.059 0.000 1.142 13 T CB -0.169 68.667 68.868 -0.053 0.000 0.868 13 T HN 0.126 nan 8.240 nan 0.000 0.435 14 R N 1.889 122.359 120.500 -0.051 0.000 2.096 14 R HA 0.118 4.458 4.340 -0.000 0.000 0.235 14 R C 2.294 178.568 176.300 -0.043 0.000 1.127 14 R CA 1.646 57.721 56.100 -0.041 0.000 0.968 14 R CB -1.017 29.264 30.300 -0.032 0.000 0.861 14 R HN 0.340 nan 8.270 nan 0.000 0.440 15 A N 0.320 123.112 122.820 -0.046 0.000 1.902 15 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 15 A C 2.142 179.698 177.584 -0.047 0.000 1.181 15 A CA 1.689 53.699 52.037 -0.045 0.000 0.623 15 A CB -0.691 18.287 19.000 -0.038 0.000 0.818 15 A HN 0.605 nan 8.150 nan 0.000 0.443 16 Q N -0.316 119.457 119.800 -0.045 0.000 2.119 16 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 16 Q C 1.845 177.816 176.000 -0.048 0.000 0.972 16 Q CA 1.732 57.509 55.803 -0.042 0.000 0.847 16 Q CB -0.175 28.540 28.738 -0.039 0.000 0.903 16 Q HN 0.786 nan 8.270 nan 0.000 0.433 17 E N 0.394 120.564 120.200 -0.049 0.000 2.051 17 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 17 E C 2.151 178.711 176.600 -0.067 0.000 0.991 17 E CA 1.356 57.724 56.400 -0.054 0.000 0.799 17 E CB -0.108 29.565 29.700 -0.045 0.000 0.748 17 E HN 0.392 nan 8.360 nan 0.000 0.449 18 L N 0.550 121.735 121.223 -0.065 0.000 2.017 18 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 18 L C 2.640 179.461 176.870 -0.080 0.000 1.073 18 L CA 1.170 55.964 54.840 -0.077 0.000 0.745 18 L CB -0.369 41.643 42.059 -0.079 0.000 0.894 18 L HN 0.062 nan 8.230 nan 0.000 0.432 19 R N 0.210 120.672 120.500 -0.064 0.000 2.083 19 R HA -0.240 4.100 4.340 -0.000 0.000 0.237 19 R C 2.331 178.603 176.300 -0.047 0.000 1.137 19 R CA 1.815 57.889 56.100 -0.043 0.000 0.951 19 R CB -0.342 29.939 30.300 -0.030 0.000 0.851 19 R HN 0.245 nan 8.270 nan 0.000 0.434 20 K N 0.966 121.327 120.400 -0.065 0.000 2.026 20 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 20 K C 2.235 178.751 176.600 -0.139 0.000 1.048 20 K CA 1.674 57.912 56.287 -0.082 0.000 0.929 20 K CB -0.016 32.438 32.500 -0.077 0.000 0.713 20 K HN 0.118 nan 8.250 nan 0.000 0.439 21 Q N 0.237 119.925 119.800 -0.187 0.000 2.046 21 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 21 Q C 2.128 177.835 176.000 -0.487 0.000 0.975 21 Q CA 1.553 57.132 55.803 -0.375 0.000 0.836 21 Q CB -0.026 28.528 28.738 -0.306 0.000 0.896 21 Q HN 0.367 nan 8.270 nan 0.000 0.428 22 L N 0.814 121.923 121.223 -0.189 0.000 2.083 22 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 22 L C 2.066 179.042 176.870 0.176 0.000 1.083 22 L CA 0.738 55.605 54.840 0.045 0.000 0.752 22 L CB -0.435 41.634 42.059 0.016 0.000 0.899 22 L HN 0.266 nan 8.230 nan 0.000 0.433 23 N N -0.362 118.379 118.700 0.069 0.000 2.244 23 N HA -0.195 4.545 4.740 -0.000 0.000 0.183 23 N C 1.857 177.433 175.510 0.111 0.000 1.016 23 N CA 0.849 53.966 53.050 0.111 0.000 0.866 23 N CB -0.133 38.384 38.487 0.050 0.000 0.980 23 N HN 0.276 nan 8.380 nan 0.000 0.430 24 Q N 0.333 120.133 119.800 -0.001 0.000 2.079 24 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 24 Q C 1.702 177.819 176.000 0.194 0.000 0.974 24 Q CA 1.482 57.297 55.803 0.021 0.000 0.840 24 Q CB -0.528 28.133 28.738 -0.128 0.000 0.898 24 Q HN 0.550 nan 8.270 nan 0.000 0.430 25 Y N -0.504 119.893 120.300 0.161 0.000 2.181 25 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 25 Y C 2.519 178.481 175.900 0.103 0.000 1.146 25 Y CA 0.702 58.888 58.100 0.143 0.000 1.164 25 Y CB 0.040 38.634 38.460 0.224 0.000 0.982 25 Y HN 0.130 nan 8.280 nan 0.000 0.515 26 S N -1.145 114.754 115.700 0.332 0.000 2.383 26 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 26 S C 1.863 176.639 174.600 0.294 0.000 1.026 26 S CA 0.952 59.322 58.200 0.284 0.000 0.981 26 S CB -0.512 62.921 63.200 0.388 0.000 0.818 26 S HN 0.551 nan 8.310 nan 0.000 0.472 27 H N 1.570 120.744 119.070 0.174 0.000 2.352 27 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 27 H C 1.761 177.154 175.328 0.110 0.000 1.097 27 H CA 1.863 57.980 56.048 0.116 0.000 1.311 27 H CB -0.031 29.763 29.762 0.054 0.000 1.377 27 H HN 0.504 nan 8.280 nan 0.000 0.504 28 E N -0.597 119.659 120.200 0.093 0.000 2.072 28 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 28 E C 2.123 178.706 176.600 -0.030 0.000 0.985 28 E CA 1.155 57.568 56.400 0.020 0.000 0.801 28 E CB -0.288 29.502 29.700 0.150 0.000 0.750 28 E HN 0.475 nan 8.360 nan 0.000 0.452 29 Y N -0.342 119.858 120.300 -0.167 0.000 2.184 29 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 29 Y C 1.593 177.276 175.900 -0.361 0.000 1.129 29 Y CA 1.525 59.425 58.100 -0.333 0.000 1.144 29 Y CB 0.052 38.180 38.460 -0.554 0.000 0.995 29 Y HN 0.010 nan 8.280 nan 0.000 0.513 30 Y N -2.091 118.251 120.300 0.070 0.000 2.389 30 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 30 Y C 2.254 178.082 175.900 -0.119 0.000 1.117 30 Y CA 1.001 59.083 58.100 -0.031 0.000 1.195 30 Y CB -0.406 38.072 38.460 0.031 0.000 1.076 30 Y HN -0.088 nan 8.280 nan 0.000 0.548 31 V N -0.346 119.555 119.914 -0.021 0.000 2.500 31 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 31 V C 1.609 177.604 176.094 -0.164 0.000 1.039 31 V CA 1.444 63.666 62.300 -0.130 0.000 1.053 31 V CB -0.219 31.448 31.823 -0.259 0.000 0.695 31 V HN 0.220 nan 8.190 nan 0.000 0.463 32 K N -0.736 119.518 120.400 -0.243 0.000 2.379 32 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 32 K C 0.071 176.618 176.600 -0.089 0.000 1.031 32 K CA 0.279 56.478 56.287 -0.145 0.000 1.037 32 K CB 0.220 32.629 32.500 -0.151 0.000 0.824 32 K HN 0.283 nan 8.250 nan 0.000 0.516 33 D N 1.613 121.935 120.400 -0.130 0.000 2.772 33 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 33 D C -0.400 175.809 176.300 -0.152 0.000 1.143 33 D CA 1.112 55.013 54.000 -0.165 0.000 0.700 33 D CB -0.841 39.916 40.800 -0.072 0.000 1.076 33 D HN 0.396 nan 8.370 nan 0.000 0.430 34 Q N -0.115 119.603 119.800 -0.138 0.000 3.891 34 Q HA 0.199 4.539 4.340 -0.000 0.000 0.190 34 Q C -2.754 173.220 176.000 -0.044 0.000 0.886 34 Q CA -1.064 54.691 55.803 -0.081 0.000 0.747 34 Q CB 1.579 30.295 28.738 -0.036 0.000 1.476 34 Q HN -0.070 nan 8.270 nan 0.000 0.452 35 P HA -0.021 nan 4.420 nan 0.000 0.267 35 P C 0.231 177.534 177.300 0.005 0.000 1.200 35 P CA 0.300 63.417 63.100 0.029 0.000 0.772 35 P CB 1.691 33.461 31.700 0.118 0.000 0.855 36 S N 1.412 117.112 115.700 0.000 0.000 2.502 36 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 36 S C 1.016 175.569 174.600 -0.078 0.000 1.061 36 S CA 0.337 58.534 58.200 -0.005 0.000 0.935 36 S CB -0.735 62.502 63.200 0.062 0.000 0.809 36 S HN 0.459 nan 8.310 nan 0.000 0.510 37 V N 0.145 119.928 119.914 -0.217 0.000 2.834 37 V HA 0.601 4.721 4.120 -0.000 0.000 0.313 37 V C -0.429 175.524 176.094 -0.234 0.000 1.060 37 V CA -1.232 60.890 62.300 -0.297 0.000 0.989 37 V CB 1.226 32.679 31.823 -0.617 0.000 1.041 37 V HN 0.338 nan 8.190 nan 0.000 0.459 38 E N 1.342 121.432 120.200 -0.183 0.000 2.390 38 E HA 0.092 4.442 4.350 -0.000 0.000 0.261 38 E C 0.176 176.681 176.600 -0.158 0.000 1.076 38 E CA -0.188 56.167 56.400 -0.074 0.000 0.905 38 E CB 0.752 30.534 29.700 0.135 0.000 0.984 38 E HN 0.770 nan 8.360 nan 0.000 0.427 39 D N 1.115 121.479 120.400 -0.061 0.000 2.172 39 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 39 D C 1.748 178.043 176.300 -0.008 0.000 0.999 39 D CA 1.525 55.479 54.000 -0.076 0.000 0.856 39 D CB -0.323 40.451 40.800 -0.044 0.000 0.934 39 D HN 0.605 nan 8.370 nan 0.000 0.453 40 Y N 0.136 120.430 120.300 -0.010 0.000 2.333 40 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 40 Y C 2.018 177.931 175.900 0.020 0.000 1.144 40 Y CA 0.565 58.671 58.100 0.010 0.000 1.228 40 Y CB -0.722 37.740 38.460 0.002 0.000 0.985 40 Y HN -0.156 nan 8.280 nan 0.000 0.542 41 V N 0.369 119.726 119.914 -0.929 0.000 2.358 41 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 41 V C 2.291 178.252 176.094 -0.223 0.000 1.047 41 V CA 2.136 64.019 62.300 -0.695 0.000 1.035 41 V CB -1.069 30.338 31.823 -0.693 0.000 0.658 41 V HN 0.604 nan 8.190 nan 0.000 0.452 42 Y N 1.495 121.624 120.300 -0.285 0.000 2.145 42 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 42 Y C 2.405 178.309 175.900 0.006 0.000 1.145 42 Y CA 2.068 60.114 58.100 -0.091 0.000 1.148 42 Y CB -0.306 38.052 38.460 -0.171 0.000 0.981 42 Y HN 0.317 nan 8.280 nan 0.000 0.507 43 D N 0.052 120.514 120.400 0.104 0.000 2.123 43 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 43 D C 2.214 178.548 176.300 0.057 0.000 0.992 43 D CA 1.490 55.535 54.000 0.076 0.000 0.833 43 D CB -0.417 40.444 40.800 0.102 0.000 0.954 43 D HN 0.371 nan 8.370 nan 0.000 0.455 44 R N 0.272 120.796 120.500 0.040 0.000 2.073 44 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 44 R C 2.449 178.758 176.300 0.014 0.000 1.134 44 R CA 0.808 56.936 56.100 0.047 0.000 0.952 44 R CB -0.230 30.105 30.300 0.059 0.000 0.850 44 R HN 0.159 nan 8.270 nan 0.000 0.433 45 L N -0.767 120.442 121.223 -0.023 0.000 2.109 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 45 L C 2.263 179.082 176.870 -0.085 0.000 1.086 45 L CA 1.040 55.853 54.840 -0.045 0.000 0.760 45 L CB -0.525 41.516 42.059 -0.029 0.000 0.910 45 L HN 0.264 nan 8.230 nan 0.000 0.437 46 Y N 1.116 121.246 120.300 -0.283 0.000 2.181 46 Y HA -0.328 4.222 4.550 -0.000 0.000 0.288 46 Y C 2.735 178.561 175.900 -0.124 0.000 1.146 46 Y CA 1.940 59.870 58.100 -0.283 0.000 1.164 46 Y CB -0.020 38.207 38.460 -0.388 0.000 0.982 46 Y HN 0.009 nan 8.280 nan 0.000 0.515 47 K N 0.371 120.821 120.400 0.083 0.000 2.057 47 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 47 K C 2.217 178.794 176.600 -0.038 0.000 1.049 47 K CA 1.768 58.081 56.287 0.044 0.000 0.931 47 K CB -0.281 32.266 32.500 0.078 0.000 0.714 47 K HN 0.506 nan 8.250 nan 0.000 0.440 48 E N 0.368 120.545 120.200 -0.039 0.000 2.077 48 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 48 E C 2.025 178.581 176.600 -0.073 0.000 0.989 48 E CA 1.079 57.456 56.400 -0.040 0.000 0.800 48 E CB -0.053 29.631 29.700 -0.027 0.000 0.746 48 E HN 0.253 nan 8.360 nan 0.000 0.452 49 L N 0.428 121.569 121.223 -0.137 0.000 2.056 49 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 49 L C 2.271 179.032 176.870 -0.182 0.000 1.078 49 L CA 1.274 56.013 54.840 -0.168 0.000 0.749 49 L CB -0.449 41.460 42.059 -0.250 0.000 0.901 49 L HN 0.036 nan 8.230 nan 0.000 0.433 50 V N -0.015 119.748 119.914 -0.253 0.000 2.407 50 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 50 V C 2.249 178.290 176.094 -0.089 0.000 1.055 50 V CA 1.953 64.138 62.300 -0.192 0.000 1.049 50 V CB -0.802 30.922 31.823 -0.165 0.000 0.662 50 V HN 0.469 nan 8.190 nan 0.000 0.455 51 D N -0.096 120.266 120.400 -0.063 0.000 2.117 51 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 51 D C 2.079 178.369 176.300 -0.017 0.000 0.987 51 D CA 1.293 55.272 54.000 -0.035 0.000 0.829 51 D CB -0.126 40.663 40.800 -0.018 0.000 0.961 51 D HN 0.398 nan 8.370 nan 0.000 0.460 52 I N 1.012 121.587 120.570 0.007 0.000 2.252 52 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 52 I C 2.204 178.386 176.117 0.109 0.000 1.102 52 I CA 1.053 62.410 61.300 0.094 0.000 1.385 52 I CB -0.162 37.881 38.000 0.073 0.000 1.064 52 I HN -0.037 nan 8.210 nan 0.000 0.414 53 E N 0.120 120.335 120.200 0.025 0.000 2.150 53 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 53 E C 2.070 178.668 176.600 -0.004 0.000 0.985 53 E CA 1.553 57.964 56.400 0.019 0.000 0.814 53 E CB -0.045 29.637 29.700 -0.031 0.000 0.752 53 E HN 0.456 nan 8.360 nan 0.000 0.466 54 T N 0.710 115.241 114.554 -0.040 0.000 2.857 54 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 54 T C 1.769 176.388 174.700 -0.135 0.000 1.048 54 T CA 1.299 63.359 62.100 -0.067 0.000 1.139 54 T CB -0.066 68.764 68.868 -0.063 0.000 0.874 54 T HN 0.063 nan 8.240 nan 0.000 0.455 55 E N 0.611 120.685 120.200 -0.210 0.000 2.107 55 E HA 0.018 4.367 4.350 -0.000 0.000 0.191 55 E C -0.282 175.852 176.600 -0.776 0.000 0.982 55 E CA 0.830 56.911 56.400 -0.532 0.000 0.809 55 E CB -0.010 29.284 29.700 -0.676 0.000 0.756 55 E HN 0.531 nan 8.360 nan 0.000 0.459 56 F N 0.570 120.506 119.950 -0.022 0.000 2.686 56 F HA 0.320 4.847 4.527 0.000 0.000 0.365 56 F C -1.750 174.037 175.800 -0.022 0.000 1.196 56 F CA -1.990 55.998 58.000 -0.020 0.000 1.198 56 F CB 1.791 40.778 39.000 -0.021 0.000 1.454 56 F HN -0.055 nan 8.300 nan 0.000 0.539 57 P HA -0.231 nan 4.420 nan 0.000 0.220 57 P C 1.065 178.400 177.300 0.059 0.000 1.144 57 P CA 1.461 64.591 63.100 0.049 0.000 0.800 57 P CB 0.396 32.107 31.700 0.018 0.000 0.772 58 D N -0.400 120.050 120.400 0.083 0.000 2.350 58 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 58 D C 1.793 178.118 176.300 0.041 0.000 0.968 58 D CA 0.545 54.579 54.000 0.056 0.000 0.894 58 D CB -0.559 40.276 40.800 0.059 0.000 0.909 58 D HN 0.145 nan 8.370 nan 0.000 0.520 59 L N 0.087 121.344 121.223 0.057 0.000 2.558 59 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 59 L C 0.600 177.479 176.870 0.014 0.000 1.128 59 L CA -0.178 54.678 54.840 0.026 0.000 0.868 59 L CB -0.044 42.034 42.059 0.032 0.000 1.006 59 L HN 0.048 nan 8.230 nan 0.000 0.454 60 I N 0.917 121.499 120.570 0.019 0.000 2.618 60 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 60 I C 0.739 176.862 176.117 0.009 0.000 1.146 60 I CA 0.360 61.665 61.300 0.008 0.000 1.425 60 I CB 0.786 38.792 38.000 0.010 0.000 1.383 60 I HN 0.157 nan 8.210 nan 0.000 0.562 61 T N 2.633 117.191 114.554 0.007 0.000 2.930 61 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 61 T C -2.133 172.582 174.700 0.025 0.000 1.052 61 T CA -1.956 60.152 62.100 0.013 0.000 1.017 61 T CB 1.956 70.830 68.868 0.009 0.000 1.137 61 T HN 0.217 nan 8.240 nan 0.000 0.511 62 P HA -0.033 nan 4.420 nan 0.000 0.220 62 P C 0.846 178.185 177.300 0.065 0.000 1.148 62 P CA 0.943 64.074 63.100 0.052 0.000 0.803 62 P CB 0.006 31.738 31.700 0.054 0.000 0.782 63 D N -1.891 118.543 120.400 0.055 0.000 2.342 63 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 63 D C 0.187 176.515 176.300 0.047 0.000 1.101 63 D CA -0.041 53.994 54.000 0.059 0.000 0.837 63 D CB -0.526 40.308 40.800 0.055 0.000 0.938 63 D HN -0.060 nan 8.370 nan 0.000 0.508 64 S N 1.817 117.539 115.700 0.036 0.000 2.528 64 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 64 S C -1.271 173.363 174.600 0.056 0.000 1.297 64 S CA -1.146 57.067 58.200 0.022 0.000 1.052 64 S CB 1.297 64.493 63.200 -0.007 0.000 0.917 64 S HN -0.057 nan 8.310 nan 0.000 0.492 65 P HA -0.091 nan 4.420 nan 0.000 0.226 65 P C 1.261 178.715 177.300 0.257 0.000 1.146 65 P CA 1.118 64.337 63.100 0.199 0.000 0.773 65 P CB -0.526 31.358 31.700 0.305 0.000 0.772 66 T N -3.871 110.745 114.554 0.104 0.000 3.035 66 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 66 T C 1.726 176.496 174.700 0.117 0.000 1.109 66 T CA 0.654 62.813 62.100 0.098 0.000 1.119 66 T CB -0.595 68.204 68.868 -0.114 0.000 0.900 66 T HN 0.014 nan 8.240 nan 0.000 0.503 67 Q N 0.546 120.398 119.800 0.087 0.000 2.435 67 Q HA 0.176 4.516 4.340 -0.000 0.000 0.207 67 Q C 2.163 178.208 176.000 0.074 0.000 0.956 67 Q CA 0.265 56.110 55.803 0.071 0.000 0.917 67 Q CB -0.244 28.529 28.738 0.058 0.000 0.997 67 Q HN 0.457 nan 8.270 nan 0.000 0.497 68 R N 0.572 121.126 120.500 0.089 0.000 2.193 68 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 68 R C 2.127 178.452 176.300 0.043 0.000 1.110 68 R CA 1.052 57.183 56.100 0.051 0.000 0.988 68 R CB -1.027 29.300 30.300 0.045 0.000 0.871 68 R HN 0.308 nan 8.270 nan 0.000 0.458 69 V N -2.566 117.391 119.914 0.072 0.000 3.380 69 V HA 0.212 4.332 4.120 -0.000 0.000 0.268 69 V C 1.161 177.283 176.094 0.047 0.000 1.168 69 V CA 0.638 62.974 62.300 0.060 0.000 1.156 69 V CB -1.035 30.837 31.823 0.082 0.000 0.785 69 V HN 0.410 nan 8.190 nan 0.000 0.487 70 G N -0.124 108.705 108.800 0.047 0.000 2.698 70 G HA2 0.293 4.253 3.960 -0.000 0.000 0.233 70 G HA3 0.293 4.253 3.960 -0.000 0.000 0.233 70 G C 0.621 175.545 174.900 0.041 0.000 1.352 70 G CA 0.091 45.217 45.100 0.044 0.000 0.879 70 G HN 1.809 nan 8.290 nan 0.000 0.567 71 G N -1.570 107.253 108.800 0.037 0.000 3.609 71 G HA2 0.178 4.138 3.960 -0.000 0.000 0.219 71 G HA3 0.178 4.138 3.960 -0.000 0.000 0.219 71 G C 0.394 175.309 174.900 0.025 0.000 0.951 71 G CA 0.943 46.061 45.100 0.030 0.000 0.867 71 G HN 0.974 nan 8.290 nan 0.000 0.478 72 K N 1.063 121.480 120.400 0.028 0.000 2.295 72 K HA 0.577 4.897 4.320 -0.000 0.000 0.270 72 K C -0.664 175.947 176.600 0.018 0.000 1.011 72 K CA -0.080 56.220 56.287 0.022 0.000 0.953 72 K CB 1.223 33.740 32.500 0.028 0.000 0.956 72 K HN -0.018 nan 8.250 nan 0.000 0.477 73 V N 5.993 125.909 119.914 0.003 0.000 2.482 73 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 73 V C -0.271 175.803 176.094 -0.034 0.000 1.026 73 V CA -0.847 61.446 62.300 -0.012 0.000 0.856 73 V CB 1.206 33.021 31.823 -0.013 0.000 1.001 73 V HN 0.697 nan 8.190 nan 0.000 0.424 74 L N 2.654 123.838 121.223 -0.064 0.000 2.439 74 L HA 0.437 4.777 4.340 -0.000 0.000 0.259 74 L C 1.329 178.111 176.870 -0.146 0.000 1.129 74 L CA -0.180 54.596 54.840 -0.106 0.000 0.803 74 L CB 1.531 43.499 42.059 -0.152 0.000 1.161 74 L HN 0.626 nan 8.230 nan 0.000 0.462 75 S N -0.277 115.342 115.700 -0.135 0.000 2.478 75 S HA 0.269 4.739 4.470 -0.000 0.000 0.222 75 S C 0.443 174.932 174.600 -0.185 0.000 1.008 75 S CA 0.482 58.606 58.200 -0.126 0.000 0.928 75 S CB 0.490 63.642 63.200 -0.081 0.000 0.781 75 S HN 0.895 nan 8.310 nan 0.000 0.518 76 G N 0.078 108.718 108.800 -0.266 0.000 2.349 76 G HA2 0.481 4.441 3.960 -0.000 0.000 0.294 76 G HA3 0.481 4.441 3.960 -0.000 0.000 0.294 76 G C -1.791 172.881 174.900 -0.380 0.000 1.380 76 G CA -1.037 43.844 45.100 -0.364 0.000 0.811 76 G HN 0.151 nan 8.290 nan 0.000 0.519 77 F N 0.910 120.858 119.950 -0.003 0.000 2.404 77 F HA 0.493 5.019 4.527 -0.000 0.000 0.339 77 F C 0.793 176.583 175.800 -0.018 0.000 1.105 77 F CA -0.854 57.141 58.000 -0.009 0.000 1.087 77 F CB 1.637 40.634 39.000 -0.004 0.000 1.143 77 F HN 0.120 nan 8.300 nan 0.000 0.491 78 E N 2.222 122.524 120.200 0.170 0.000 2.374 78 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 78 E C -0.401 176.229 176.600 0.051 0.000 1.101 78 E CA -0.418 56.024 56.400 0.070 0.000 0.907 78 E CB 0.807 30.525 29.700 0.030 0.000 1.014 78 E HN 0.495 nan 8.360 nan 0.000 0.427 79 K N 0.424 120.829 120.400 0.009 0.000 2.326 79 K HA 0.343 4.663 4.320 -0.000 0.000 0.275 79 K C -0.413 176.144 176.600 -0.073 0.000 1.018 79 K CA -0.129 56.142 56.287 -0.027 0.000 0.962 79 K CB 0.755 33.235 32.500 -0.034 0.000 0.953 79 K HN 0.419 nan 8.250 nan 0.000 0.475 80 A N 5.015 127.755 122.820 -0.133 0.000 2.431 80 A HA 0.341 4.661 4.320 -0.000 0.000 0.318 80 A C -2.412 174.931 177.584 -0.400 0.000 1.330 80 A CA -1.644 50.261 52.037 -0.220 0.000 0.804 80 A CB 0.354 19.230 19.000 -0.206 0.000 1.135 80 A HN 0.419 nan 8.150 nan 0.000 0.483 81 P HA 0.195 nan 4.420 nan 0.000 0.274 81 P C -1.023 176.042 177.300 -0.391 0.000 1.231 81 P CA 0.141 63.060 63.100 -0.302 0.000 0.790 81 P CB 0.709 32.323 31.700 -0.144 0.000 0.951 82 H N 1.890 120.928 119.070 -0.054 0.000 2.645 82 H HA 0.141 4.697 4.556 -0.000 0.000 0.257 82 H C 0.542 175.832 175.328 -0.064 0.000 1.269 82 H CA -0.301 55.712 56.048 -0.058 0.000 1.409 82 H CB 0.303 30.022 29.762 -0.072 0.000 1.434 82 H HN 0.371 nan 8.280 nan 0.000 0.505 83 D N 1.837 122.262 120.400 0.041 0.000 2.182 83 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 83 D C 0.752 177.057 176.300 0.008 0.000 0.986 83 D CA 1.156 55.162 54.000 0.011 0.000 0.847 83 D CB 0.728 41.533 40.800 0.008 0.000 0.942 83 D HN 0.502 nan 8.370 nan 0.000 0.467 84 I N 3.450 124.036 120.570 0.027 0.000 2.287 84 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 84 I C -2.118 173.981 176.117 -0.029 0.000 1.069 84 I CA -1.999 59.306 61.300 0.009 0.000 1.237 84 I CB 1.348 39.371 38.000 0.038 0.000 1.418 84 I HN -0.240 nan 8.210 nan 0.000 0.481 85 P HA -0.036 nan 4.420 nan 0.000 0.266 85 P C -0.702 176.422 177.300 -0.293 0.000 1.193 85 P CA 0.113 63.039 63.100 -0.291 0.000 0.770 85 P CB 0.701 32.031 31.700 -0.617 0.000 0.836 86 M N 3.007 122.421 119.600 -0.309 0.000 2.289 86 M HA 0.217 4.697 4.480 -0.000 0.000 0.354 86 M C -0.157 176.054 176.300 -0.149 0.000 1.210 86 M CA -0.469 54.700 55.300 -0.218 0.000 1.174 86 M CB -0.111 32.261 32.600 -0.380 0.000 1.297 86 M HN 0.289 nan 8.290 nan 0.000 0.423 87 Y N 0.122 120.394 120.300 -0.048 0.000 2.258 87 Y HA 0.204 4.754 4.550 -0.000 0.000 0.345 87 Y C 1.119 177.010 175.900 -0.015 0.000 1.303 87 Y CA 0.266 58.355 58.100 -0.019 0.000 1.537 87 Y CB 0.654 39.136 38.460 0.037 0.000 1.383 87 Y HN 0.472 nan 8.280 nan 0.000 0.606 88 S N -0.070 115.734 115.700 0.173 0.000 2.766 88 S HA 0.641 5.111 4.470 -0.000 0.000 0.307 88 S C -0.950 173.653 174.600 0.005 0.000 1.121 88 S CA -0.893 57.343 58.200 0.059 0.000 0.980 88 S CB 0.905 64.126 63.200 0.034 0.000 1.159 88 S HN 0.359 nan 8.310 nan 0.000 0.546 89 L N 1.806 122.990 121.223 -0.065 0.000 2.331 89 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 89 L C -0.015 176.770 176.870 -0.141 0.000 1.022 89 L CA -0.833 53.920 54.840 -0.145 0.000 0.812 89 L CB 1.106 43.047 42.059 -0.196 0.000 1.257 89 L HN 0.550 nan 8.230 nan 0.000 0.435 90 N N 0.875 119.469 118.700 -0.177 0.000 2.530 90 N HA 0.095 4.835 4.740 -0.000 0.000 0.273 90 N C -1.087 174.287 175.510 -0.227 0.000 1.173 90 N CA -0.071 52.889 53.050 -0.151 0.000 0.967 90 N CB 0.706 39.112 38.487 -0.134 0.000 1.109 90 N HN 0.398 nan 8.380 nan 0.000 0.453 91 D N 0.460 120.728 120.400 -0.220 0.000 2.217 91 D HA 0.567 5.207 4.640 -0.000 0.000 0.248 91 D C -0.142 175.855 176.300 -0.505 0.000 1.008 91 D CA -0.220 53.527 54.000 -0.422 0.000 0.914 91 D CB 1.631 42.152 40.800 -0.465 0.000 1.182 91 D HN 0.591 nan 8.370 nan 0.000 0.451 92 G N -0.193 108.164 108.800 -0.737 0.000 2.571 92 G HA2 0.502 4.462 3.960 -0.000 0.000 0.304 92 G HA3 0.502 4.462 3.960 -0.000 0.000 0.304 92 G C -0.826 173.579 174.900 -0.823 0.000 1.314 92 G CA -0.547 44.258 45.100 -0.491 0.000 0.975 92 G HN 0.368 nan 8.290 nan 0.000 0.485 93 F N 0.617 120.541 119.950 -0.044 0.000 2.834 93 F HA 0.289 4.816 4.527 -0.000 0.000 0.332 93 F C 1.385 177.256 175.800 0.118 0.000 1.056 93 F CA 0.068 57.982 58.000 -0.143 0.000 1.178 93 F CB 0.944 39.890 39.000 -0.090 0.000 1.037 93 F HN 0.512 nan 8.300 nan 0.000 0.580 94 S N -0.581 115.360 115.700 0.401 0.000 2.634 94 S HA 0.351 4.821 4.470 -0.000 0.000 0.296 94 S C 0.681 175.436 174.600 0.258 0.000 1.104 94 S CA -0.799 57.620 58.200 0.366 0.000 0.920 94 S CB 2.444 65.755 63.200 0.185 0.000 1.111 94 S HN 0.109 nan 8.310 nan 0.000 0.493 95 K N 0.911 121.273 120.400 -0.063 0.000 2.103 95 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 95 K C 1.956 178.404 176.600 -0.254 0.000 1.048 95 K CA 1.962 57.825 56.287 -0.706 0.000 0.930 95 K CB -0.331 31.417 32.500 -1.252 0.000 0.716 95 K HN 0.859 nan 8.250 nan 0.000 0.444 96 E N 0.044 120.157 120.200 -0.145 0.000 2.150 96 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 96 E C 1.158 177.804 176.600 0.077 0.000 0.985 96 E CA 1.366 57.734 56.400 -0.053 0.000 0.814 96 E CB -0.120 29.549 29.700 -0.052 0.000 0.752 96 E HN 0.274 nan 8.360 nan 0.000 0.466 97 D N 1.184 121.649 120.400 0.108 0.000 2.117 97 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 97 D C 2.046 178.441 176.300 0.157 0.000 0.987 97 D CA 0.916 54.997 54.000 0.135 0.000 0.829 97 D CB -0.045 40.840 40.800 0.142 0.000 0.961 97 D HN 0.254 nan 8.370 nan 0.000 0.460 98 I N 0.303 120.977 120.570 0.174 0.000 2.252 98 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 98 I C 2.228 178.412 176.117 0.111 0.000 1.102 98 I CA 0.864 62.248 61.300 0.141 0.000 1.385 98 I CB -1.149 36.941 38.000 0.149 0.000 1.064 98 I HN -0.080 nan 8.210 nan 0.000 0.414 99 F N 1.277 121.204 119.950 -0.039 0.000 2.259 99 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 99 F C 2.576 178.377 175.800 0.002 0.000 1.088 99 F CA 1.052 59.028 58.000 -0.041 0.000 1.358 99 F CB -0.835 38.099 39.000 -0.110 0.000 1.040 99 F HN 0.003 nan 8.300 nan 0.000 0.505 100 A N -0.262 122.672 122.820 0.191 0.000 1.898 100 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 100 A C 2.128 179.779 177.584 0.112 0.000 1.181 100 A CA 1.368 53.480 52.037 0.124 0.000 0.620 100 A CB -1.415 17.652 19.000 0.111 0.000 0.819 100 A HN 0.428 nan 8.150 nan 0.000 0.442 101 F N 1.219 121.165 119.950 -0.005 0.000 2.095 101 F HA -0.237 4.290 4.527 0.000 0.000 0.298 101 F C 1.875 177.665 175.800 -0.016 0.000 1.104 101 F CA 2.293 60.277 58.000 -0.027 0.000 1.232 101 F CB -0.299 38.660 39.000 -0.069 0.000 0.987 101 F HN 0.366 nan 8.300 nan 0.000 0.475 102 D N 0.037 120.349 120.400 -0.147 0.000 2.117 102 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 102 D C 2.174 178.388 176.300 -0.143 0.000 0.987 102 D CA 1.665 55.544 54.000 -0.201 0.000 0.829 102 D CB -0.362 40.346 40.800 -0.153 0.000 0.961 102 D HN 0.588 nan 8.370 nan 0.000 0.460 103 E N -0.269 119.889 120.200 -0.071 0.000 2.077 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 103 E C 2.230 178.785 176.600 -0.075 0.000 0.989 103 E CA 0.733 57.108 56.400 -0.041 0.000 0.800 103 E CB 0.070 29.774 29.700 0.006 0.000 0.746 103 E HN 0.260 nan 8.360 nan 0.000 0.452 104 R N -0.014 120.424 120.500 -0.103 0.000 2.081 104 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 104 R C 2.476 178.684 176.300 -0.154 0.000 1.131 104 R CA 1.311 57.348 56.100 -0.105 0.000 0.960 104 R CB -0.255 29.996 30.300 -0.082 0.000 0.856 104 R HN 0.137 nan 8.270 nan 0.000 0.436 105 V N 1.049 120.799 119.914 -0.274 0.000 2.295 105 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 105 V C 2.346 178.352 176.094 -0.147 0.000 1.049 105 V CA 1.726 63.875 62.300 -0.253 0.000 1.024 105 V CB -0.481 31.123 31.823 -0.365 0.000 0.648 105 V HN 0.304 nan 8.190 nan 0.000 0.447 106 R N -0.011 120.416 120.500 -0.121 0.000 2.081 106 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 106 R C 2.441 178.702 176.300 -0.066 0.000 1.131 106 R CA 1.633 57.683 56.100 -0.084 0.000 0.960 106 R CB -0.355 29.910 30.300 -0.059 0.000 0.856 106 R HN 0.467 nan 8.270 nan 0.000 0.436 107 K N 0.598 120.962 120.400 -0.061 0.000 2.063 107 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 107 K C 1.978 178.552 176.600 -0.043 0.000 1.048 107 K CA 1.545 57.805 56.287 -0.044 0.000 0.928 107 K CB -0.051 32.427 32.500 -0.036 0.000 0.713 107 K HN 0.164 nan 8.250 nan 0.000 0.442 108 A N 0.898 123.686 122.820 -0.053 0.000 1.898 108 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 108 A C 1.960 179.516 177.584 -0.045 0.000 1.183 108 A CA 0.919 52.929 52.037 -0.043 0.000 0.622 108 A CB -0.248 18.726 19.000 -0.044 0.000 0.824 108 A HN 0.249 nan 8.150 nan 0.000 0.444 109 I N -1.121 119.413 120.570 -0.061 0.000 2.406 109 I HA 0.053 4.223 4.170 -0.000 0.000 0.249 109 I C 1.910 177.993 176.117 -0.056 0.000 1.122 109 I CA 1.582 62.844 61.300 -0.063 0.000 1.431 109 I CB -1.648 36.300 38.000 -0.087 0.000 1.087 109 I HN 0.551 nan 8.210 nan 0.000 0.424 110 G N 2.309 111.077 108.800 -0.054 0.000 2.130 110 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 110 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 110 G C 0.228 175.100 174.900 -0.048 0.000 0.999 110 G CA 0.461 45.534 45.100 -0.045 0.000 0.686 110 G HN 0.604 nan 8.290 nan 0.000 0.515 111 K N -1.995 118.369 120.400 -0.060 0.000 2.685 111 K HA 0.576 4.896 4.320 -0.000 0.000 0.290 111 K C -3.435 173.119 176.600 -0.078 0.000 1.018 111 K CA -1.777 54.473 56.287 -0.061 0.000 0.860 111 K CB 0.644 33.106 32.500 -0.063 0.000 1.498 111 K HN -0.050 nan 8.250 nan 0.000 0.390 112 P HA 0.117 nan 4.420 nan 0.000 0.267 112 P C -1.095 176.120 177.300 -0.140 0.000 1.200 112 P CA -0.478 62.572 63.100 -0.084 0.000 0.772 112 P CB 0.675 32.338 31.700 -0.062 0.000 0.855 113 V N 1.917 121.704 119.914 -0.211 0.000 2.656 113 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 113 V C 0.130 175.910 176.094 -0.523 0.000 1.051 113 V CA -0.912 61.167 62.300 -0.369 0.000 0.893 113 V CB 1.802 33.340 31.823 -0.475 0.000 0.999 113 V HN 0.671 nan 8.190 nan 0.000 0.426 114 A N 3.961 126.526 122.820 -0.426 0.000 2.340 114 A HA 0.788 5.107 4.320 -0.000 0.000 0.268 114 A C -1.299 176.003 177.584 -0.470 0.000 1.100 114 A CA -0.061 51.774 52.037 -0.337 0.000 0.803 114 A CB 0.314 19.186 19.000 -0.215 0.000 1.043 114 A HN 0.728 nan 8.150 nan 0.000 0.488 115 Y N -0.199 120.063 120.300 -0.064 0.000 2.425 115 Y HA 0.446 4.996 4.550 -0.000 0.000 0.344 115 Y C 0.182 176.039 175.900 -0.072 0.000 0.969 115 Y CA -0.611 57.469 58.100 -0.034 0.000 1.052 115 Y CB 1.881 40.339 38.460 -0.004 0.000 1.215 115 Y HN 0.756 nan 8.280 nan 0.000 0.451 116 C N 4.183 123.554 119.300 0.118 0.000 2.265 116 C HA 0.710 5.170 4.460 -0.000 0.000 0.332 116 C C -0.108 174.875 174.990 -0.012 0.000 1.248 116 C CA -0.517 58.538 59.018 0.061 0.000 1.727 116 C CB -1.889 25.920 27.740 0.116 0.000 2.348 116 C HN 0.907 nan 8.230 nan 0.000 0.519 117 C N 6.103 125.287 119.300 -0.195 0.000 2.355 117 C HA 0.704 5.164 4.460 -0.000 0.000 0.332 117 C C -0.085 174.686 174.990 -0.366 0.000 1.255 117 C CA -0.355 58.426 59.018 -0.394 0.000 1.792 117 C CB 0.296 27.513 27.740 -0.872 0.000 2.300 117 C HN 0.878 nan 8.230 nan 0.000 0.515 118 E N 1.424 121.516 120.200 -0.181 0.000 2.369 118 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 118 E C -1.287 175.282 176.600 -0.053 0.000 0.909 118 E CA -0.737 55.601 56.400 -0.104 0.000 0.775 118 E CB 1.424 31.045 29.700 -0.133 0.000 1.270 118 E HN 0.480 nan 8.360 nan 0.000 0.445 119 L N 1.540 122.700 121.223 -0.105 0.000 2.371 119 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 119 L C 0.381 177.169 176.870 -0.137 0.000 1.124 119 L CA -0.303 54.472 54.840 -0.107 0.000 0.816 119 L CB 0.346 42.331 42.059 -0.122 0.000 1.129 119 L HN 0.339 nan 8.230 nan 0.000 0.448 120 K N 4.227 124.552 120.400 -0.126 0.000 2.219 120 K HA 0.238 4.558 4.320 -0.000 0.000 0.280 120 K C -0.387 176.168 176.600 -0.075 0.000 1.104 120 K CA -0.683 55.516 56.287 -0.147 0.000 0.925 120 K CB 0.269 32.661 32.500 -0.180 0.000 1.261 120 K HN 0.374 nan 8.250 nan 0.000 0.445 121 I N 3.142 123.670 120.570 -0.071 0.000 2.598 121 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 121 I C 0.479 176.598 176.117 0.004 0.000 1.140 121 I CA 0.092 61.369 61.300 -0.038 0.000 1.420 121 I CB 0.342 38.312 38.000 -0.050 0.000 1.387 121 I HN 0.587 nan 8.210 nan 0.000 0.553 122 D N 5.774 126.186 120.400 0.021 0.000 2.422 122 D HA 0.519 5.159 4.640 -0.000 0.000 0.227 122 D C 0.311 176.649 176.300 0.063 0.000 1.190 122 D CA 0.221 54.241 54.000 0.033 0.000 0.905 122 D CB 0.498 41.314 40.800 0.027 0.000 1.034 122 D HN 0.816 nan 8.370 nan 0.000 0.507 123 G N 1.955 110.803 108.800 0.079 0.000 2.827 123 G HA2 0.388 4.348 3.960 -0.000 0.000 0.202 123 G HA3 0.388 4.348 3.960 -0.000 0.000 0.202 123 G C -1.594 173.349 174.900 0.071 0.000 1.185 123 G CA -0.510 44.653 45.100 0.105 0.000 0.920 123 G HN 0.369 nan 8.290 nan 0.000 0.550 124 L N 0.980 122.245 121.223 0.070 0.000 2.329 124 L HA 0.845 5.185 4.340 -0.000 0.000 0.279 124 L C 0.493 177.397 176.870 0.056 0.000 1.014 124 L CA -0.588 54.277 54.840 0.042 0.000 0.814 124 L CB 1.530 43.593 42.059 0.008 0.000 1.257 124 L HN 0.875 nan 8.230 nan 0.000 0.424 125 A N 6.193 129.044 122.820 0.052 0.000 2.366 125 A HA 0.662 4.982 4.320 -0.000 0.000 0.272 125 A C -0.349 177.238 177.584 0.005 0.000 1.135 125 A CA -0.294 51.779 52.037 0.060 0.000 0.804 125 A CB -0.205 18.839 19.000 0.074 0.000 1.064 125 A HN 0.766 nan 8.150 nan 0.000 0.499 126 I N -0.908 119.645 120.570 -0.029 0.000 3.042 126 I HA 0.827 4.997 4.170 -0.000 0.000 0.310 126 I C -0.321 175.756 176.117 -0.067 0.000 1.117 126 I CA -0.750 60.527 61.300 -0.037 0.000 1.003 126 I CB 2.316 40.297 38.000 -0.031 0.000 1.228 126 I HN 0.432 nan 8.210 nan 0.000 0.443 127 S N 3.269 118.962 115.700 -0.012 0.000 2.521 127 S HA 0.772 5.242 4.470 -0.000 0.000 0.295 127 S C -1.067 173.572 174.600 0.064 0.000 1.098 127 S CA -0.642 57.556 58.200 -0.004 0.000 0.999 127 S CB 1.136 64.358 63.200 0.037 0.000 1.034 127 S HN 0.571 nan 8.310 nan 0.000 0.483 128 L N 4.465 125.732 121.223 0.074 0.000 2.356 128 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 128 L C 0.035 177.032 176.870 0.211 0.000 0.996 128 L CA -0.726 54.247 54.840 0.221 0.000 0.822 128 L CB 1.847 44.104 42.059 0.330 0.000 1.256 128 L HN 0.531 nan 8.230 nan 0.000 0.413 129 R N 2.498 123.049 120.500 0.084 0.000 2.445 129 R HA 0.550 4.890 4.340 -0.000 0.000 0.308 129 R C -1.811 174.423 176.300 -0.109 0.000 0.961 129 R CA -0.486 55.644 56.100 0.050 0.000 0.862 129 R CB 1.446 31.728 30.300 -0.029 0.000 1.144 129 R HN 0.481 nan 8.270 nan 0.000 0.447 130 Y N 1.395 121.778 120.300 0.139 0.000 2.485 130 Y HA 0.326 4.876 4.550 -0.000 0.000 0.345 130 Y C -0.310 175.634 175.900 0.074 0.000 0.998 130 Y CA -0.696 57.489 58.100 0.141 0.000 1.059 130 Y CB 2.524 41.102 38.460 0.197 0.000 1.234 130 Y HN 0.483 nan 8.280 nan 0.000 0.461 131 E N 1.631 121.930 120.200 0.165 0.000 2.216 131 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 131 E C -0.851 175.812 176.600 0.105 0.000 0.880 131 E CA -0.551 55.909 56.400 0.100 0.000 0.765 131 E CB 0.748 30.468 29.700 0.033 0.000 1.174 131 E HN 0.756 nan 8.360 nan 0.000 0.417 132 N N 2.438 121.195 118.700 0.096 0.000 2.725 132 N HA -0.294 4.446 4.740 -0.000 0.000 0.249 132 N C 0.676 176.239 175.510 0.090 0.000 1.103 132 N CA 0.268 53.362 53.050 0.074 0.000 0.707 132 N CB -0.608 37.909 38.487 0.050 0.000 1.043 132 N HN 0.906 nan 8.380 nan 0.000 0.553 133 G N -2.176 106.708 108.800 0.139 0.000 2.195 133 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 133 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 133 G C 0.105 175.169 174.900 0.273 0.000 0.984 133 G CA 0.222 45.408 45.100 0.145 0.000 0.633 133 G HN 0.372 nan 8.290 nan 0.000 0.525 134 V N 1.685 121.751 119.914 0.254 0.000 2.465 134 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 134 V C 0.594 176.811 176.094 0.206 0.000 1.045 134 V CA -0.674 61.766 62.300 0.233 0.000 0.938 134 V CB 1.392 33.276 31.823 0.102 0.000 0.986 134 V HN 0.377 nan 8.190 nan 0.000 0.467 135 F N 5.910 125.836 119.950 -0.039 0.000 2.541 135 F HA 0.258 4.785 4.527 -0.000 0.000 0.378 135 F C 1.032 176.662 175.800 -0.284 0.000 1.068 135 F CA 0.104 57.791 58.000 -0.520 0.000 1.199 135 F CB 0.942 39.755 39.000 -0.311 0.000 1.091 135 F HN 0.422 nan 8.300 nan 0.000 0.555 136 V N 2.996 122.440 119.914 -0.783 0.000 3.539 136 V HA 0.436 4.556 4.120 -0.000 0.000 0.262 136 V C 0.151 175.813 176.094 -0.719 0.000 1.381 136 V CA -0.157 61.781 62.300 -0.603 0.000 1.060 136 V CB 0.068 31.719 31.823 -0.288 0.000 0.842 136 V HN 0.780 nan 8.190 nan 0.000 0.445 137 R N -0.121 119.842 120.500 -0.895 0.000 2.566 137 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 137 R C -0.910 175.167 176.300 -0.372 0.000 1.071 137 R CA 0.128 55.888 56.100 -0.567 0.000 0.915 137 R CB 2.064 32.204 30.300 -0.266 0.000 1.228 137 R HN 0.471 nan 8.270 nan 0.000 0.449 138 G N 1.388 110.106 108.800 -0.138 0.000 2.590 138 G HA2 0.761 4.721 3.960 -0.000 0.000 0.310 138 G HA3 0.761 4.721 3.960 -0.000 0.000 0.310 138 G C -1.578 173.346 174.900 0.041 0.000 1.347 138 G CA -0.302 44.889 45.100 0.153 0.000 0.963 138 G HN 0.663 nan 8.290 nan 0.000 0.494 139 A N 1.438 124.292 122.820 0.056 0.000 2.572 139 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 139 A C 0.192 177.814 177.584 0.063 0.000 1.072 139 A CA -0.269 51.790 52.037 0.037 0.000 0.691 139 A CB 1.357 20.395 19.000 0.062 0.000 1.291 139 A HN 1.509 nan 8.150 nan 0.000 0.404 140 T N -1.349 113.219 114.554 0.023 0.000 2.899 140 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 140 T C 1.084 175.862 174.700 0.130 0.000 1.004 140 T CA -0.057 62.056 62.100 0.022 0.000 1.043 140 T CB 1.055 69.898 68.868 -0.043 0.000 1.013 140 T HN 0.799 nan 8.240 nan 0.000 0.518 141 R N 1.060 121.589 120.500 0.048 0.000 2.092 141 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 141 R C 1.730 178.090 176.300 0.101 0.000 1.119 141 R CA 1.604 57.706 56.100 0.003 0.000 0.970 141 R CB -1.180 29.095 30.300 -0.042 0.000 0.864 141 R HN 1.107 nan 8.270 nan 0.000 0.440 142 G N 0.670 109.510 108.800 0.066 0.000 2.622 142 G HA2 -0.452 3.507 3.960 -0.000 0.000 0.307 142 G HA3 -0.452 3.507 3.960 -0.000 0.000 0.307 142 G C 0.130 175.052 174.900 0.037 0.000 1.226 142 G CA 0.685 45.816 45.100 0.051 0.000 0.997 142 G HN 0.639 nan 8.290 nan 0.000 0.551 143 D N 0.912 121.334 120.400 0.036 0.000 2.328 143 D HA 0.419 5.059 4.640 -0.000 0.000 0.221 143 D C 1.709 178.007 176.300 -0.003 0.000 1.072 143 D CA 1.360 55.369 54.000 0.014 0.000 0.850 143 D CB 0.065 40.870 40.800 0.008 0.000 0.922 143 D HN 2.077 nan 8.370 nan 0.000 0.516 144 G N 0.033 108.841 108.800 0.014 0.000 2.349 144 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.213 144 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.213 144 G C 1.281 176.175 174.900 -0.009 0.000 1.044 144 G CA 0.581 45.648 45.100 -0.056 0.000 0.633 144 G HN 0.608 nan 8.290 nan 0.000 0.506 145 T N -2.204 112.366 114.554 0.027 0.000 2.969 145 T HA 0.608 4.958 4.350 -0.000 0.000 0.250 145 T C 0.333 175.045 174.700 0.020 0.000 1.021 145 T CA 0.872 62.987 62.100 0.025 0.000 1.003 145 T CB 1.145 69.988 68.868 -0.042 0.000 1.040 145 T HN 1.072 nan 8.240 nan 0.000 0.492 146 V N 1.048 120.974 119.914 0.021 0.000 2.612 146 V HA 0.776 4.896 4.120 -0.000 0.000 0.301 146 V C 0.339 176.411 176.094 -0.036 0.000 1.059 146 V CA -0.580 61.671 62.300 -0.082 0.000 0.886 146 V CB 1.461 33.248 31.823 -0.061 0.000 1.007 146 V HN 0.590 nan 8.190 nan 0.000 0.426 147 G N 3.293 112.018 108.800 -0.125 0.000 3.217 147 G HA2 0.729 4.688 3.960 -0.000 0.000 0.213 147 G HA3 0.729 4.688 3.960 -0.000 0.000 0.213 147 G C -1.008 173.853 174.900 -0.066 0.000 1.294 147 G CA -0.530 44.564 45.100 -0.011 0.000 0.987 147 G HN 0.584 nan 8.290 nan 0.000 0.584 148 E N -0.141 120.016 120.200 -0.071 0.000 2.191 148 E HA 0.198 4.548 4.350 -0.000 0.000 0.274 148 E C -0.823 175.695 176.600 -0.138 0.000 0.948 148 E CA -0.461 55.874 56.400 -0.107 0.000 0.802 148 E CB 2.238 31.803 29.700 -0.225 0.000 1.137 148 E HN 0.468 nan 8.360 nan 0.000 0.397 149 N N 3.557 122.217 118.700 -0.067 0.000 2.448 149 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 149 N C 0.175 175.658 175.510 -0.045 0.000 1.136 149 N CA -0.128 52.894 53.050 -0.047 0.000 0.953 149 N CB 0.158 38.642 38.487 -0.005 0.000 1.251 149 N HN 0.468 nan 8.380 nan 0.000 0.502 150 I N 0.751 121.250 120.570 -0.117 0.000 3.805 150 I HA 0.246 4.416 4.170 -0.000 0.000 0.337 150 I C 0.810 176.949 176.117 0.037 0.000 1.539 150 I CA -0.596 60.636 61.300 -0.113 0.000 1.176 150 I CB 0.291 38.132 38.000 -0.265 0.000 1.248 150 I HN 0.269 nan 8.210 nan 0.000 0.437 151 T N 1.097 115.678 114.554 0.045 0.000 2.635 151 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 151 T C 1.717 176.519 174.700 0.169 0.000 1.040 151 T CA 2.075 64.219 62.100 0.073 0.000 1.156 151 T CB -0.135 68.657 68.868 -0.126 0.000 0.863 151 T HN 0.473 nan 8.240 nan 0.000 0.430 152 E N 1.304 121.575 120.200 0.118 0.000 2.118 152 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 152 E C 2.238 178.912 176.600 0.124 0.000 0.992 152 E CA 0.880 57.353 56.400 0.121 0.000 0.804 152 E CB -0.549 29.212 29.700 0.102 0.000 0.741 152 E HN 0.428 nan 8.360 nan 0.000 0.458 153 N N 0.647 119.422 118.700 0.125 0.000 2.142 153 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 153 N C 2.003 177.545 175.510 0.053 0.000 1.023 153 N CA 0.590 53.693 53.050 0.089 0.000 0.852 153 N CB -0.318 38.220 38.487 0.084 0.000 0.998 153 N HN 0.176 nan 8.380 nan 0.000 0.424 154 L N 0.605 121.874 121.223 0.077 0.000 2.362 154 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 154 L C 2.089 178.940 176.870 -0.031 0.000 1.134 154 L CA 0.542 55.394 54.840 0.020 0.000 0.807 154 L CB -0.126 41.976 42.059 0.072 0.000 0.927 154 L HN 0.089 nan 8.230 nan 0.000 0.447 155 R N -0.452 120.097 120.500 0.083 0.000 2.189 155 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 155 R C 2.177 178.470 176.300 -0.012 0.000 1.092 155 R CA 1.666 57.799 56.100 0.055 0.000 0.989 155 R CB -0.307 30.076 30.300 0.139 0.000 0.876 155 R HN 0.458 nan 8.270 nan 0.000 0.457 156 T N -2.727 111.817 114.554 -0.016 0.000 3.081 156 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 156 T C 0.733 175.370 174.700 -0.105 0.000 1.100 156 T CA -0.172 61.904 62.100 -0.041 0.000 1.038 156 T CB 0.213 69.073 68.868 -0.013 0.000 0.962 156 T HN -0.184 nan 8.240 nan 0.000 0.516 157 V N 4.001 123.837 119.914 -0.131 0.000 2.397 157 V HA 0.227 4.347 4.120 -0.000 0.000 0.262 157 V C 1.516 177.460 176.094 -0.250 0.000 1.047 157 V CA -0.723 61.464 62.300 -0.187 0.000 1.003 157 V CB 0.364 32.082 31.823 -0.175 0.000 1.037 157 V HN 0.365 nan 8.190 nan 0.000 0.480 158 R N 3.137 123.414 120.500 -0.371 0.000 2.154 158 R HA -0.154 4.186 4.340 -0.000 0.000 0.248 158 R C 2.204 178.246 176.300 -0.429 0.000 1.155 158 R CA 1.687 57.422 56.100 -0.608 0.000 0.979 158 R CB -0.872 28.585 30.300 -1.404 0.000 0.869 158 R HN 0.844 nan 8.270 nan 0.000 0.452 159 S N -0.442 115.090 115.700 -0.280 0.000 2.562 159 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 159 S C 0.901 175.453 174.600 -0.079 0.000 0.975 159 S CA -0.318 57.810 58.200 -0.121 0.000 0.918 159 S CB 0.125 63.252 63.200 -0.122 0.000 0.772 159 S HN -0.074 nan 8.310 nan 0.000 0.531 160 V N 5.494 125.332 119.914 -0.126 0.000 2.408 160 V HA 0.326 4.446 4.120 -0.000 0.000 0.267 160 V C -2.023 174.001 176.094 -0.117 0.000 1.047 160 V CA -1.991 60.240 62.300 -0.115 0.000 0.937 160 V CB 0.588 32.257 31.823 -0.258 0.000 0.999 160 V HN 0.343 nan 8.190 nan 0.000 0.472 161 P HA 0.178 nan 4.420 nan 0.000 0.276 161 P C 0.378 177.713 177.300 0.058 0.000 1.230 161 P CA -0.282 62.782 63.100 -0.060 0.000 0.776 161 P CB 1.153 32.717 31.700 -0.227 0.000 0.888 162 M N 1.574 121.218 119.600 0.073 0.000 2.476 162 M HA 0.094 4.574 4.480 -0.000 0.000 0.262 162 M C 1.071 177.513 176.300 0.238 0.000 1.111 162 M CA 0.914 56.315 55.300 0.168 0.000 1.127 162 M CB -0.499 32.170 32.600 0.116 0.000 1.376 162 M HN 0.420 nan 8.290 nan 0.000 0.465 163 R N 0.609 121.191 120.500 0.136 0.000 2.515 163 R HA 0.512 4.852 4.340 -0.000 0.000 0.291 163 R C -1.065 175.215 176.300 -0.033 0.000 1.046 163 R CA -0.338 55.820 56.100 0.097 0.000 0.914 163 R CB 1.829 32.161 30.300 0.053 0.000 1.191 163 R HN 0.122 nan 8.270 nan 0.000 0.435 164 L N 1.613 122.779 121.223 -0.094 0.000 2.474 164 L HA 0.093 4.433 4.340 -0.000 0.000 0.259 164 L C 1.882 178.645 176.870 -0.178 0.000 1.232 164 L CA 0.056 54.739 54.840 -0.262 0.000 0.821 164 L CB 0.672 42.532 42.059 -0.331 0.000 1.108 164 L HN 0.728 nan 8.230 nan 0.000 0.495 165 T N -0.863 113.563 114.554 -0.212 0.000 2.962 165 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 165 T C 0.506 175.143 174.700 -0.105 0.000 1.088 165 T CA 1.014 63.016 62.100 -0.163 0.000 1.127 165 T CB -0.045 68.715 68.868 -0.179 0.000 0.883 165 T HN 0.399 nan 8.240 nan 0.000 0.493 166 E N 1.403 121.548 120.200 -0.092 0.000 2.272 166 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 166 E C -2.678 173.905 176.600 -0.029 0.000 0.877 166 E CA -2.324 54.047 56.400 -0.049 0.000 0.755 166 E CB 2.022 31.701 29.700 -0.034 0.000 1.192 166 E HN 0.051 nan 8.360 nan 0.000 0.422 167 P HA 0.095 nan 4.420 nan 0.000 0.232 167 P C 0.131 177.451 177.300 0.034 0.000 1.738 167 P CA 0.187 63.298 63.100 0.019 0.000 0.948 167 P CB -0.752 30.958 31.700 0.017 0.000 1.943 168 I N -2.925 117.667 120.570 0.037 0.000 2.676 168 I HA 0.530 4.700 4.170 -0.000 0.000 0.309 168 I C -0.306 175.869 176.117 0.097 0.000 0.990 168 I CA -1.013 60.320 61.300 0.056 0.000 1.168 168 I CB 1.714 39.742 38.000 0.046 0.000 1.343 168 I HN -0.239 nan 8.210 nan 0.000 0.482 169 S N 3.999 119.758 115.700 0.099 0.000 2.448 169 S HA 0.673 5.143 4.470 -0.000 0.000 0.320 169 S C -0.290 174.385 174.600 0.125 0.000 1.071 169 S CA -0.571 57.703 58.200 0.123 0.000 1.113 169 S CB 1.117 64.371 63.200 0.089 0.000 0.972 169 S HN 0.671 nan 8.310 nan 0.000 0.465 170 V N 0.806 120.821 119.914 0.169 0.000 3.232 170 V HA 0.736 4.856 4.120 -0.000 0.000 0.303 170 V C -1.303 174.890 176.094 0.166 0.000 1.311 170 V CA -1.004 61.376 62.300 0.132 0.000 1.061 170 V CB 2.141 34.019 31.823 0.092 0.000 1.085 170 V HN 0.750 nan 8.190 nan 0.000 0.447 171 E N 1.006 121.253 120.200 0.079 0.000 2.224 171 E HA 0.703 5.053 4.350 -0.000 0.000 0.265 171 E C -1.276 175.301 176.600 -0.038 0.000 0.878 171 E CA -0.695 55.745 56.400 0.067 0.000 0.759 171 E CB 2.287 32.017 29.700 0.049 0.000 1.164 171 E HN 1.286 nan 8.360 nan 0.000 0.414 172 V N 1.255 121.118 119.914 -0.084 0.000 3.046 172 V HA 0.769 4.889 4.120 -0.000 0.000 0.316 172 V C -0.658 175.294 176.094 -0.237 0.000 1.104 172 V CA -0.997 61.153 62.300 -0.251 0.000 1.006 172 V CB 1.926 33.422 31.823 -0.545 0.000 1.058 172 V HN 0.693 nan 8.190 nan 0.000 0.440 173 R N 0.628 120.955 120.500 -0.288 0.000 2.744 173 R HA 0.895 5.235 4.340 -0.000 0.000 0.279 173 R C -0.104 175.802 176.300 -0.658 0.000 0.977 173 R CA -0.099 55.813 56.100 -0.313 0.000 0.906 173 R CB 2.377 32.584 30.300 -0.155 0.000 1.197 173 R HN 1.305 nan 8.270 nan 0.000 0.463 174 G N 0.633 109.004 108.800 -0.715 0.000 2.570 174 G HA2 0.309 4.269 3.960 -0.000 0.000 0.310 174 G HA3 0.309 4.269 3.960 -0.000 0.000 0.310 174 G C -1.697 172.941 174.900 -0.436 0.000 1.266 174 G CA -0.444 43.956 45.100 -1.168 0.000 0.825 174 G HN 0.387 nan 8.290 nan 0.000 0.483 175 E N -1.165 118.990 120.200 -0.076 0.000 2.183 175 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 175 E C -0.990 175.698 176.600 0.147 0.000 0.919 175 E CA -0.507 55.992 56.400 0.166 0.000 0.781 175 E CB 1.808 31.713 29.700 0.342 0.000 1.140 175 E HN 0.640 nan 8.360 nan 0.000 0.402 176 C N 6.485 125.847 119.300 0.102 0.000 2.303 176 C HA 0.837 5.297 4.460 -0.000 0.000 0.326 176 C C -1.320 173.733 174.990 0.104 0.000 1.285 176 C CA -0.321 58.714 59.018 0.029 0.000 1.675 176 C CB -1.325 26.391 27.740 -0.041 0.000 2.289 176 C HN 0.701 nan 8.230 nan 0.000 0.512 177 Y N 3.068 123.328 120.300 -0.066 0.000 2.677 177 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 177 Y C -0.918 174.956 175.900 -0.042 0.000 1.154 177 Y CA -1.758 56.318 58.100 -0.039 0.000 1.070 177 Y CB 1.271 39.731 38.460 0.001 0.000 1.294 177 Y HN 0.647 nan 8.280 nan 0.000 0.475 178 M N 3.428 123.057 119.600 0.049 0.000 2.181 178 M HA 0.562 5.042 4.480 -0.000 0.000 0.323 178 M C -2.929 173.498 176.300 0.212 0.000 1.004 178 M CA -1.994 53.304 55.300 -0.003 0.000 0.941 178 M CB 1.817 34.446 32.600 0.048 0.000 1.579 178 M HN 0.491 nan 8.290 nan 0.000 0.427 179 P HA 0.070 nan 4.420 nan 0.000 0.268 179 P C -0.294 177.159 177.300 0.256 0.000 1.208 179 P CA 0.102 63.390 63.100 0.313 0.000 0.777 179 P CB 0.593 32.419 31.700 0.210 0.000 0.875 180 K N 1.362 121.904 120.400 0.237 0.000 2.059 180 K HA -0.302 4.018 4.320 -0.000 0.000 0.212 180 K C 1.979 178.727 176.600 0.247 0.000 1.050 180 K CA 1.845 58.267 56.287 0.224 0.000 0.927 180 K CB -0.258 32.329 32.500 0.146 0.000 0.714 180 K HN 0.421 nan 8.250 nan 0.000 0.447 181 Q N 1.010 120.913 119.800 0.172 0.000 2.045 181 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 181 Q C 1.953 178.029 176.000 0.126 0.000 0.991 181 Q CA 2.388 58.267 55.803 0.128 0.000 0.851 181 Q CB -0.247 28.548 28.738 0.095 0.000 0.911 181 Q HN 0.185 nan 8.270 nan 0.000 0.418 182 S N -0.404 115.377 115.700 0.135 0.000 2.402 182 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 182 S C 1.470 176.158 174.600 0.146 0.000 1.021 182 S CA 0.904 59.170 58.200 0.110 0.000 0.974 182 S CB -0.496 62.753 63.200 0.081 0.000 0.800 182 S HN 0.548 nan 8.310 nan 0.000 0.484 183 F N 2.441 122.427 119.950 0.060 0.000 2.102 183 F HA -0.138 4.389 4.527 0.000 0.000 0.298 183 F C 2.050 177.901 175.800 0.085 0.000 1.105 183 F CA 1.079 59.123 58.000 0.073 0.000 1.239 183 F CB -0.340 38.708 39.000 0.080 0.000 0.991 183 F HN -0.047 nan 8.300 nan 0.000 0.474 184 V N 0.956 120.868 119.914 -0.005 0.000 2.261 184 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 184 V C 2.822 178.849 176.094 -0.111 0.000 1.047 184 V CA 1.895 64.123 62.300 -0.120 0.000 1.015 184 V CB -1.618 30.227 31.823 0.037 0.000 0.642 184 V HN 0.511 nan 8.190 nan 0.000 0.446 185 A N -0.100 122.704 122.820 -0.028 0.000 1.908 185 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 185 A C 2.182 179.748 177.584 -0.031 0.000 1.181 185 A CA 2.263 54.291 52.037 -0.017 0.000 0.627 185 A CB -0.646 18.363 19.000 0.015 0.000 0.818 185 A HN 0.466 nan 8.150 nan 0.000 0.445 186 L N 0.329 121.534 121.223 -0.029 0.000 2.017 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 186 L C 1.819 178.668 176.870 -0.036 0.000 1.073 186 L CA 2.413 57.253 54.840 0.000 0.000 0.745 186 L CB -0.899 41.197 42.059 0.062 0.000 0.894 186 L HN 0.321 nan 8.230 nan 0.000 0.432 187 N N -0.201 118.407 118.700 -0.153 0.000 2.166 187 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 187 N C 1.820 177.263 175.510 -0.111 0.000 1.019 187 N CA 1.253 54.200 53.050 -0.171 0.000 0.856 187 N CB -0.184 38.096 38.487 -0.347 0.000 0.993 187 N HN 0.488 nan 8.380 nan 0.000 0.426 188 E N 1.370 121.513 120.200 -0.096 0.000 2.110 188 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 188 E C 1.753 178.330 176.600 -0.039 0.000 0.988 188 E CA 1.278 57.643 56.400 -0.058 0.000 0.804 188 E CB -0.230 29.445 29.700 -0.043 0.000 0.745 188 E HN 0.478 nan 8.360 nan 0.000 0.458 189 E N -0.120 120.062 120.200 -0.030 0.000 2.072 189 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 189 E C 2.137 178.725 176.600 -0.021 0.000 0.985 189 E CA 0.974 57.365 56.400 -0.015 0.000 0.801 189 E CB -0.023 29.677 29.700 0.001 0.000 0.750 189 E HN 0.197 nan 8.360 nan 0.000 0.452 190 R N 0.275 120.755 120.500 -0.033 0.000 2.092 190 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 190 R C 2.352 178.618 176.300 -0.057 0.000 1.119 190 R CA 1.176 57.244 56.100 -0.053 0.000 0.970 190 R CB -0.096 30.148 30.300 -0.093 0.000 0.864 190 R HN 0.213 nan 8.270 nan 0.000 0.440 191 E N 0.994 121.161 120.200 -0.055 0.000 2.110 191 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 191 E C 1.773 178.353 176.600 -0.033 0.000 0.988 191 E CA 1.155 57.527 56.400 -0.046 0.000 0.804 191 E CB 0.054 29.728 29.700 -0.043 0.000 0.745 191 E HN 0.459 nan 8.360 nan 0.000 0.458 192 E N 0.617 120.800 120.200 -0.028 0.000 2.150 192 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 192 E C 1.064 177.654 176.600 -0.018 0.000 0.985 192 E CA 0.596 56.985 56.400 -0.019 0.000 0.814 192 E CB 0.070 29.762 29.700 -0.014 0.000 0.752 192 E HN 0.150 nan 8.360 nan 0.000 0.466 193 N N -0.274 118.413 118.700 -0.021 0.000 2.276 193 N HA 0.062 4.802 4.740 -0.000 0.000 0.212 193 N C 0.529 176.024 175.510 -0.024 0.000 1.127 193 N CA 0.719 53.758 53.050 -0.019 0.000 0.834 193 N CB 1.282 39.760 38.487 -0.015 0.000 1.014 193 N HN 0.184 nan 8.380 nan 0.000 0.491 194 G N 1.059 109.842 108.800 -0.028 0.000 2.198 194 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 194 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 194 G C -0.069 174.806 174.900 -0.042 0.000 1.025 194 G CA 0.224 45.306 45.100 -0.031 0.000 0.769 194 G HN 0.408 nan 8.290 nan 0.000 0.507 195 Q N -0.228 119.538 119.800 -0.057 0.000 2.205 195 Q HA 0.451 4.791 4.340 -0.000 0.000 0.249 195 Q C -0.608 175.327 176.000 -0.109 0.000 0.948 195 Q CA -0.983 54.771 55.803 -0.083 0.000 0.895 195 Q CB 0.994 29.674 28.738 -0.097 0.000 1.249 195 Q HN 0.245 nan 8.270 nan 0.000 0.458 196 D N 1.843 122.160 120.400 -0.138 0.000 2.351 196 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 196 D C 0.182 176.332 176.300 -0.250 0.000 1.137 196 D CA -0.028 53.881 54.000 -0.152 0.000 0.879 196 D CB 0.483 41.201 40.800 -0.137 0.000 1.181 196 D HN 0.390 nan 8.370 nan 0.000 0.448 197 I N -1.743 118.718 120.570 -0.182 0.000 3.138 197 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 197 I C -0.102 175.895 176.117 -0.200 0.000 1.148 197 I CA -0.560 60.624 61.300 -0.194 0.000 1.315 197 I CB 0.363 38.312 38.000 -0.086 0.000 1.426 197 I HN 0.029 nan 8.210 nan 0.000 0.615 198 F N 1.643 121.631 119.950 0.062 0.000 2.396 198 F HA 0.426 4.953 4.527 -0.000 0.000 0.343 198 F C 1.486 177.447 175.800 0.268 0.000 1.104 198 F CA -0.178 57.927 58.000 0.174 0.000 1.161 198 F CB 1.713 40.872 39.000 0.264 0.000 1.146 198 F HN 0.644 nan 8.300 nan 0.000 0.522 199 A N 3.146 126.201 122.820 0.391 0.000 1.972 199 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 199 A C 0.291 178.070 177.584 0.325 0.000 1.169 199 A CA 1.839 54.051 52.037 0.291 0.000 0.635 199 A CB -0.814 18.297 19.000 0.185 0.000 0.810 199 A HN 0.885 nan 8.150 nan 0.000 0.446 200 N N -4.270 114.604 118.700 0.291 0.000 2.927 200 N HA 0.332 5.072 4.740 -0.000 0.000 0.248 200 N C -2.758 172.561 175.510 -0.319 0.000 1.443 200 N CA -1.292 51.684 53.050 -0.124 0.000 0.870 200 N CB 0.577 39.007 38.487 -0.096 0.000 1.444 200 N HN -0.209 nan 8.380 nan 0.000 0.519 201 P HA -0.238 nan 4.420 nan 0.000 0.218 201 P C 1.000 178.218 177.300 -0.136 0.000 1.148 201 P CA 1.133 63.967 63.100 -0.444 0.000 0.822 201 P CB 0.353 31.804 31.700 -0.414 0.000 0.784 202 R N 0.758 121.196 120.500 -0.104 0.000 2.070 202 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 202 R C 1.744 178.021 176.300 -0.038 0.000 1.137 202 R CA 1.610 57.690 56.100 -0.033 0.000 0.945 202 R CB -1.164 29.131 30.300 -0.009 0.000 0.845 202 R HN 0.114 nan 8.270 nan 0.000 0.430 203 N N 0.856 119.552 118.700 -0.007 0.000 2.244 203 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 203 N C 1.625 176.988 175.510 -0.245 0.000 1.016 203 N CA 1.370 54.436 53.050 0.026 0.000 0.866 203 N CB -0.326 38.287 38.487 0.209 0.000 0.980 203 N HN 0.327 nan 8.380 nan 0.000 0.430 204 A N 0.968 123.542 122.820 -0.411 0.000 1.898 204 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 204 A C 2.367 179.601 177.584 -0.584 0.000 1.181 204 A CA 1.775 53.196 52.037 -1.027 0.000 0.620 204 A CB -0.714 18.122 19.000 -0.274 0.000 0.819 204 A HN 0.301 nan 8.150 nan 0.000 0.442 205 A N -0.139 122.529 122.820 -0.253 0.000 1.898 205 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 205 A C 2.510 180.019 177.584 -0.126 0.000 1.181 205 A CA 2.002 53.953 52.037 -0.144 0.000 0.620 205 A CB -1.017 17.951 19.000 -0.053 0.000 0.819 205 A HN 1.003 nan 8.150 nan 0.000 0.442 206 A N -0.429 122.327 122.820 -0.106 0.000 1.877 206 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 206 A C 2.427 179.994 177.584 -0.028 0.000 1.186 206 A CA 1.963 53.971 52.037 -0.048 0.000 0.620 206 A CB -1.427 17.569 19.000 -0.007 0.000 0.822 206 A HN 0.731 nan 8.150 nan 0.000 0.443 207 G N -0.854 107.910 108.800 -0.059 0.000 2.418 207 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 207 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 207 G C 1.816 176.753 174.900 0.062 0.000 1.158 207 G CA 1.303 46.450 45.100 0.079 0.000 0.771 207 G HN 0.478 nan 8.290 nan 0.000 0.545 208 S N 0.468 116.131 115.700 -0.062 0.000 2.359 208 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 208 S C 2.163 176.781 174.600 0.029 0.000 1.035 208 S CA 0.788 58.983 58.200 -0.008 0.000 1.018 208 S CB -0.249 62.910 63.200 -0.068 0.000 0.876 208 S HN 0.296 nan 8.310 nan 0.000 0.448 209 L N 0.634 121.853 121.223 -0.007 0.000 2.551 209 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 209 L C 2.295 179.170 176.870 0.008 0.000 1.153 209 L CA 0.573 55.401 54.840 -0.021 0.000 0.851 209 L CB -0.257 41.754 42.059 -0.080 0.000 0.959 209 L HN 0.166 nan 8.230 nan 0.000 0.451 210 R N -0.802 119.764 120.500 0.109 0.000 2.300 210 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 210 R C 0.340 176.885 176.300 0.408 0.000 0.920 210 R CA -0.104 56.162 56.100 0.277 0.000 1.046 210 R CB 0.286 30.712 30.300 0.210 0.000 0.984 210 R HN 0.286 nan 8.270 nan 0.000 0.493 211 Q N 1.035 120.998 119.800 0.273 0.000 2.337 211 Q HA -0.007 4.333 4.340 -0.000 0.000 0.270 211 Q C 1.131 177.260 176.000 0.215 0.000 1.002 211 Q CA 0.405 56.326 55.803 0.197 0.000 0.888 211 Q CB 1.170 29.991 28.738 0.138 0.000 1.222 211 Q HN 0.267 nan 8.270 nan 0.000 0.400 212 L N 0.775 122.029 121.223 0.052 0.000 2.446 212 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 212 L C 0.745 177.614 176.870 -0.002 0.000 1.116 212 L CA 0.233 55.030 54.840 -0.072 0.000 0.844 212 L CB 0.217 42.154 42.059 -0.203 0.000 0.970 212 L HN 0.473 nan 8.230 nan 0.000 0.457 213 D N 0.121 120.538 120.400 0.029 0.000 2.380 213 D HA 0.031 4.671 4.640 -0.000 0.000 0.230 213 D C 1.415 177.746 176.300 0.053 0.000 1.154 213 D CA -0.005 54.013 54.000 0.031 0.000 0.859 213 D CB 1.336 42.151 40.800 0.025 0.000 1.045 213 D HN 0.085 nan 8.370 nan 0.000 0.495 214 T N 1.368 115.955 114.554 0.056 0.000 2.849 214 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 214 T C 1.687 176.415 174.700 0.046 0.000 1.066 214 T CA 1.155 63.291 62.100 0.060 0.000 1.130 214 T CB -0.062 68.842 68.868 0.060 0.000 0.864 214 T HN 0.420 nan 8.240 nan 0.000 0.481 215 K N 0.814 121.238 120.400 0.039 0.000 2.147 215 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 215 K C 2.214 178.835 176.600 0.035 0.000 1.049 215 K CA 1.300 57.608 56.287 0.035 0.000 0.936 215 K CB -0.329 32.190 32.500 0.031 0.000 0.722 215 K HN 0.484 nan 8.250 nan 0.000 0.446 216 I N 0.385 120.979 120.570 0.040 0.000 2.233 216 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 216 I C 2.151 178.294 176.117 0.043 0.000 1.093 216 I CA 0.636 61.963 61.300 0.045 0.000 1.380 216 I CB -0.116 37.916 38.000 0.055 0.000 1.067 216 I HN -0.046 nan 8.210 nan 0.000 0.413 217 V N 1.342 121.283 119.914 0.046 0.000 2.332 217 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 217 V C 2.772 178.871 176.094 0.009 0.000 1.055 217 V CA 2.048 64.367 62.300 0.033 0.000 1.038 217 V CB -1.142 30.707 31.823 0.042 0.000 0.651 217 V HN 0.513 nan 8.190 nan 0.000 0.450 218 A N -0.305 122.521 122.820 0.011 0.000 1.986 218 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 218 A C 2.204 179.784 177.584 -0.006 0.000 1.171 218 A CA 2.018 54.052 52.037 -0.005 0.000 0.640 218 A CB -0.425 18.581 19.000 0.009 0.000 0.811 218 A HN 0.612 nan 8.150 nan 0.000 0.451 219 K N -1.098 119.308 120.400 0.010 0.000 2.426 219 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 219 K C 1.428 178.036 176.600 0.013 0.000 1.028 219 K CA -0.034 56.261 56.287 0.014 0.000 1.047 219 K CB 0.147 32.662 32.500 0.025 0.000 0.821 219 K HN 0.161 nan 8.250 nan 0.000 0.513 220 R N 1.022 121.525 120.500 0.005 0.000 2.307 220 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 220 R C -0.178 176.110 176.300 -0.020 0.000 1.000 220 R CA 0.263 56.364 56.100 0.002 0.000 1.023 220 R CB -0.899 29.398 30.300 -0.005 0.000 0.908 220 R HN 0.392 nan 8.270 nan 0.000 0.473 221 N N 0.937 119.616 118.700 -0.037 0.000 2.725 221 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 221 N C -0.742 174.695 175.510 -0.121 0.000 1.031 221 N CA -0.071 52.945 53.050 -0.058 0.000 0.720 221 N CB -1.176 37.304 38.487 -0.012 0.000 0.930 221 N HN 0.160 nan 8.380 nan 0.000 0.543 222 L N -0.249 120.878 121.223 -0.159 0.000 2.453 222 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 222 L C 0.877 177.530 176.870 -0.362 0.000 1.179 222 L CA -0.082 54.606 54.840 -0.253 0.000 0.813 222 L CB 0.503 42.443 42.059 -0.197 0.000 1.110 222 L HN 0.275 nan 8.230 nan 0.000 0.466 223 N N -0.962 117.371 118.700 -0.612 0.000 2.697 223 N HA 0.558 5.298 4.740 -0.000 0.000 0.272 223 N C -1.249 173.872 175.510 -0.648 0.000 1.381 223 N CA -0.281 52.370 53.050 -0.665 0.000 0.797 223 N CB 2.410 40.408 38.487 -0.814 0.000 1.523 223 N HN 0.713 nan 8.380 nan 0.000 0.518 224 T N -2.321 111.963 114.554 -0.449 0.000 2.883 224 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 224 T C -1.204 173.324 174.700 -0.287 0.000 1.117 224 T CA -0.585 61.382 62.100 -0.221 0.000 1.006 224 T CB 1.117 69.909 68.868 -0.126 0.000 1.191 224 T HN 0.283 nan 8.240 nan 0.000 0.508 225 F N 1.087 121.089 119.950 0.086 0.000 2.653 225 F HA 0.455 4.982 4.527 -0.000 0.000 0.327 225 F C -0.728 175.020 175.800 -0.087 0.000 1.195 225 F CA -1.248 56.768 58.000 0.028 0.000 0.993 225 F CB 1.906 40.913 39.000 0.011 0.000 1.259 225 F HN 0.305 nan 8.300 nan 0.000 0.478 226 L N 4.532 125.797 121.223 0.070 0.000 2.312 226 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 226 L C 0.040 176.838 176.870 -0.121 0.000 1.070 226 L CA -0.205 54.502 54.840 -0.222 0.000 0.805 226 L CB 0.852 42.733 42.059 -0.297 0.000 1.174 226 L HN 0.813 nan 8.230 nan 0.000 0.434 227 Y N -0.795 119.486 120.300 -0.032 0.000 2.729 227 Y HA 0.360 4.910 4.550 -0.000 0.000 0.266 227 Y C 0.142 176.047 175.900 0.008 0.000 1.064 227 Y CA -0.591 57.502 58.100 -0.012 0.000 1.251 227 Y CB 0.635 39.096 38.460 0.001 0.000 1.379 227 Y HN 0.388 nan 8.280 nan 0.000 0.569 228 T N 1.960 116.552 114.554 0.063 0.000 2.921 228 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 228 T C -1.012 173.623 174.700 -0.108 0.000 1.013 228 T CA -0.613 61.547 62.100 0.099 0.000 0.990 228 T CB 2.581 71.587 68.868 0.230 0.000 1.023 228 T HN -0.038 nan 8.240 nan 0.000 0.447 229 V N 3.102 122.899 119.914 -0.195 0.000 2.348 229 V HA 0.501 4.621 4.120 -0.000 0.000 0.270 229 V C 1.042 176.917 176.094 -0.366 0.000 1.037 229 V CA -0.216 61.811 62.300 -0.455 0.000 0.872 229 V CB 0.603 31.845 31.823 -0.969 0.000 1.002 229 V HN 1.146 nan 8.190 nan 0.000 0.464 230 A N 3.640 126.346 122.820 -0.190 0.000 1.887 230 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 230 A C 0.992 178.590 177.584 0.023 0.000 1.198 230 A CA 0.667 52.683 52.037 -0.035 0.000 0.628 230 A CB 0.059 19.057 19.000 -0.004 0.000 0.847 230 A HN 0.688 nan 8.150 nan 0.000 0.449 231 D N -1.356 119.036 120.400 -0.013 0.000 2.461 231 D HA 0.437 5.077 4.640 -0.000 0.000 0.240 231 D C 0.060 176.390 176.300 0.051 0.000 1.094 231 D CA -0.741 53.306 54.000 0.077 0.000 0.868 231 D CB 0.271 41.111 40.800 0.068 0.000 1.062 231 D HN 0.161 nan 8.370 nan 0.000 0.530 232 F N 2.635 122.579 119.950 -0.011 0.000 2.216 232 F HA 0.014 4.541 4.527 0.000 0.000 0.300 232 F C 2.286 178.101 175.800 0.024 0.000 1.085 232 F CA 1.310 59.309 58.000 -0.001 0.000 1.326 232 F CB -0.201 38.786 39.000 -0.022 0.000 1.027 232 F HN 0.634 nan 8.300 nan 0.000 0.497 233 G N 0.911 109.832 108.800 0.202 0.000 2.622 233 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.307 233 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.307 233 G C -1.347 173.637 174.900 0.139 0.000 1.226 233 G CA 0.312 45.492 45.100 0.133 0.000 0.997 233 G HN 0.261 nan 8.290 nan 0.000 0.551 234 P HA 0.220 nan 4.420 nan 0.000 0.255 234 P C 0.948 178.326 177.300 0.129 0.000 1.248 234 P CA 0.145 63.306 63.100 0.102 0.000 0.807 234 P CB 0.089 31.831 31.700 0.071 0.000 1.150 235 M N 0.497 120.203 119.600 0.177 0.000 2.250 235 M HA 0.014 4.494 4.480 -0.000 0.000 0.337 235 M C 1.309 177.779 176.300 0.284 0.000 1.161 235 M CA 0.559 55.986 55.300 0.213 0.000 1.088 235 M CB 0.487 33.198 32.600 0.184 0.000 1.639 235 M HN -0.250 nan 8.290 nan 0.000 0.447 236 K N 1.393 121.922 120.400 0.214 0.000 2.354 236 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 236 K C 0.480 177.211 176.600 0.219 0.000 1.038 236 K CA 0.099 56.492 56.287 0.176 0.000 1.052 236 K CB -0.220 32.343 32.500 0.106 0.000 0.861 236 K HN 0.783 nan 8.250 nan 0.000 0.535 237 A N 2.166 125.174 122.820 0.313 0.000 2.603 237 A HA -0.075 4.245 4.320 -0.000 0.000 0.235 237 A C 0.748 178.584 177.584 0.420 0.000 1.035 237 A CA 0.731 52.975 52.037 0.346 0.000 0.755 237 A CB 0.140 19.396 19.000 0.427 0.000 0.954 237 A HN 0.250 nan 8.150 nan 0.000 0.511 238 K N 0.038 120.551 120.400 0.188 0.000 2.402 238 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 238 K C 0.278 176.667 176.600 -0.351 0.000 1.077 238 K CA 0.931 57.286 56.287 0.114 0.000 1.051 238 K CB 0.644 33.157 32.500 0.022 0.000 0.907 238 K HN 0.931 nan 8.250 nan 0.000 0.554 239 T N -2.844 111.343 114.554 -0.612 0.000 2.901 239 T HA 0.144 4.493 4.350 -0.000 0.000 0.293 239 T C 0.689 174.812 174.700 -0.962 0.000 1.084 239 T CA -0.769 60.764 62.100 -0.944 0.000 1.008 239 T CB 2.124 70.773 68.868 -0.365 0.000 1.170 239 T HN -0.190 nan 8.240 nan 0.000 0.509 240 Q N 0.357 119.716 119.800 -0.736 0.000 2.084 240 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 240 Q C 1.655 177.652 176.000 -0.005 0.000 0.978 240 Q CA 1.838 57.540 55.803 -0.169 0.000 0.844 240 Q CB -0.790 27.955 28.738 0.013 0.000 0.898 240 Q HN 0.775 nan 8.270 nan 0.000 0.426 241 F N 0.871 120.740 119.950 -0.134 0.000 2.126 241 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 241 F C 1.891 177.666 175.800 -0.041 0.000 1.096 241 F CA 1.916 59.873 58.000 -0.071 0.000 1.255 241 F CB 0.045 38.995 39.000 -0.082 0.000 0.997 241 F HN 0.209 nan 8.300 nan 0.000 0.479 242 E N -0.191 120.049 120.200 0.067 0.000 2.106 242 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 242 E C 2.316 178.932 176.600 0.027 0.000 0.984 242 E CA 0.856 57.279 56.400 0.037 0.000 0.806 242 E CB -0.311 29.418 29.700 0.049 0.000 0.750 242 E HN 0.499 nan 8.360 nan 0.000 0.458 243 A N 0.949 123.812 122.820 0.071 0.000 1.902 243 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 243 A C 2.140 179.742 177.584 0.030 0.000 1.181 243 A CA 0.948 53.064 52.037 0.132 0.000 0.623 243 A CB -0.552 18.635 19.000 0.312 0.000 0.818 243 A HN 0.143 nan 8.150 nan 0.000 0.443 244 L N -0.732 120.469 121.223 -0.037 0.000 2.046 244 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 244 L C 2.699 179.511 176.870 -0.097 0.000 1.077 244 L CA 1.262 56.054 54.840 -0.080 0.000 0.747 244 L CB -0.494 41.461 42.059 -0.173 0.000 0.896 244 L HN 0.343 nan 8.230 nan 0.000 0.432 245 E N 0.050 120.156 120.200 -0.156 0.000 2.077 245 E HA -0.258 4.091 4.350 -0.000 0.000 0.193 245 E C 2.025 178.614 176.600 -0.018 0.000 0.989 245 E CA 1.171 57.507 56.400 -0.107 0.000 0.800 245 E CB 0.015 29.645 29.700 -0.116 0.000 0.746 245 E HN 0.486 nan 8.360 nan 0.000 0.452 246 E N 0.252 120.457 120.200 0.009 0.000 2.152 246 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 246 E C 2.281 178.917 176.600 0.062 0.000 0.983 246 E CA 0.247 56.672 56.400 0.041 0.000 0.818 246 E CB 0.053 29.791 29.700 0.065 0.000 0.758 246 E HN 0.146 nan 8.360 nan 0.000 0.467 247 L N 0.136 121.399 121.223 0.066 0.000 2.046 247 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 247 L C 2.678 179.669 176.870 0.202 0.000 1.077 247 L CA 1.181 56.110 54.840 0.149 0.000 0.747 247 L CB -0.373 41.726 42.059 0.066 0.000 0.896 247 L HN 0.156 nan 8.230 nan 0.000 0.432 248 S N -0.393 115.374 115.700 0.112 0.000 2.368 248 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 248 S C 2.170 176.816 174.600 0.076 0.000 1.029 248 S CA 1.168 59.430 58.200 0.103 0.000 0.988 248 S CB -0.112 63.125 63.200 0.063 0.000 0.838 248 S HN 0.426 nan 8.310 nan 0.000 0.462 249 A N 2.159 125.008 122.820 0.048 0.000 1.917 249 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 249 A C 2.098 179.668 177.584 -0.023 0.000 1.182 249 A CA 1.705 53.753 52.037 0.018 0.000 0.633 249 A CB -1.011 18.000 19.000 0.018 0.000 0.819 249 A HN 0.873 nan 8.150 nan 0.000 0.448 250 I N -4.619 115.936 120.570 -0.025 0.000 3.564 250 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 250 I C 1.168 177.113 176.117 -0.287 0.000 1.289 250 I CA 0.868 62.099 61.300 -0.116 0.000 1.325 250 I CB -0.167 37.794 38.000 -0.065 0.000 1.039 250 I HN 0.396 nan 8.210 nan 0.000 0.474 251 G N 0.751 109.419 108.800 -0.221 0.000 2.183 251 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.168 251 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.168 251 G C -0.140 174.560 174.900 -0.334 0.000 1.008 251 G CA -0.557 44.374 45.100 -0.282 0.000 0.677 251 G HN 0.339 nan 8.290 nan 0.000 0.498 252 F N 0.534 120.481 119.950 -0.005 0.000 2.403 252 F HA 0.700 5.227 4.527 -0.000 0.000 0.326 252 F C 1.029 176.841 175.800 0.021 0.000 1.081 252 F CA -0.919 57.072 58.000 -0.015 0.000 1.041 252 F CB 0.958 39.927 39.000 -0.051 0.000 1.234 252 F HN 0.022 nan 8.300 nan 0.000 0.503 253 R N 0.941 121.580 120.500 0.232 0.000 2.308 253 R HA 0.418 4.758 4.340 -0.000 0.000 0.305 253 R C -0.830 175.624 176.300 0.256 0.000 1.053 253 R CA -0.201 55.996 56.100 0.162 0.000 0.957 253 R CB 0.692 31.023 30.300 0.051 0.000 1.022 253 R HN 0.849 nan 8.270 nan 0.000 0.461 254 T N 0.669 115.384 114.554 0.268 0.000 2.916 254 T HA 0.272 4.622 4.350 -0.000 0.000 0.292 254 T C -0.381 174.443 174.700 0.207 0.000 1.055 254 T CA -1.022 61.223 62.100 0.242 0.000 1.009 254 T CB 1.465 70.390 68.868 0.095 0.000 1.118 254 T HN 0.602 nan 8.240 nan 0.000 0.497 255 N N 2.489 121.100 118.700 -0.148 0.000 2.458 255 N HA 0.317 5.057 4.740 -0.000 0.000 0.270 255 N C -1.196 174.182 175.510 -0.220 0.000 1.102 255 N CA -1.974 50.721 53.050 -0.591 0.000 0.967 255 N CB 1.050 38.931 38.487 -1.009 0.000 1.078 255 N HN 0.440 nan 8.380 nan 0.000 0.471 256 P HA -0.028 nan 4.420 nan 0.000 0.241 256 P C -0.360 176.947 177.300 0.011 0.000 1.191 256 P CA 0.804 63.897 63.100 -0.011 0.000 0.771 256 P CB 0.405 32.136 31.700 0.052 0.000 0.929 257 E N 0.572 120.743 120.200 -0.048 0.000 2.476 257 E HA 0.013 4.362 4.350 -0.000 0.000 0.191 257 E C 1.145 177.755 176.600 0.017 0.000 1.064 257 E CA 0.037 56.416 56.400 -0.034 0.000 0.866 257 E CB -0.209 29.331 29.700 -0.267 0.000 0.952 257 E HN 0.476 nan 8.360 nan 0.000 0.492 258 R N 1.345 121.856 120.500 0.018 0.000 2.679 258 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 258 R C -0.061 176.332 176.300 0.155 0.000 1.076 258 R CA -0.057 56.066 56.100 0.039 0.000 1.160 258 R CB 0.989 31.282 30.300 -0.012 0.000 1.054 258 R HN -0.037 nan 8.270 nan 0.000 0.507 259 Q N 1.755 121.567 119.800 0.020 0.000 2.309 259 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 259 Q C -1.605 174.350 176.000 -0.075 0.000 1.040 259 Q CA -0.703 55.132 55.803 0.054 0.000 0.834 259 Q CB 2.175 30.947 28.738 0.056 0.000 1.345 259 Q HN 0.699 nan 8.270 nan 0.000 0.414 260 L N 3.691 124.801 121.223 -0.188 0.000 2.281 260 L HA 0.454 4.793 4.340 -0.000 0.000 0.285 260 L C -1.145 175.611 176.870 -0.190 0.000 1.074 260 L CA -0.356 54.299 54.840 -0.307 0.000 0.817 260 L CB 0.507 42.116 42.059 -0.751 0.000 1.168 260 L HN 0.769 nan 8.230 nan 0.000 0.434 261 C N 3.875 123.114 119.300 -0.101 0.000 2.351 261 C HA 0.302 4.762 4.460 -0.000 0.000 0.326 261 C C 1.142 176.126 174.990 -0.009 0.000 1.272 261 C CA -0.823 58.175 59.018 -0.034 0.000 1.650 261 C CB 1.540 29.286 27.740 0.010 0.000 2.257 261 C HN 0.744 nan 8.230 nan 0.000 0.505 262 Q N 1.101 120.888 119.800 -0.022 0.000 2.398 262 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 262 Q C 0.934 176.939 176.000 0.009 0.000 0.932 262 Q CA 0.584 56.367 55.803 -0.033 0.000 0.916 262 Q CB 0.204 28.914 28.738 -0.047 0.000 1.024 262 Q HN 0.910 nan 8.270 nan 0.000 0.504 263 S N -1.345 114.387 115.700 0.052 0.000 2.595 263 S HA 0.377 4.847 4.470 -0.000 0.000 0.281 263 S C 0.593 175.235 174.600 0.070 0.000 1.117 263 S CA -0.787 57.452 58.200 0.065 0.000 0.873 263 S CB 1.143 64.368 63.200 0.041 0.000 1.108 263 S HN -0.031 nan 8.310 nan 0.000 0.477 264 I N 1.228 121.795 120.570 -0.006 0.000 2.493 264 I HA -0.040 4.130 4.170 -0.000 0.000 0.254 264 I C 1.154 177.150 176.117 -0.202 0.000 1.160 264 I CA 1.633 62.794 61.300 -0.231 0.000 1.445 264 I CB -0.715 36.963 38.000 -0.537 0.000 1.086 264 I HN 0.804 nan 8.210 nan 0.000 0.433 265 D N 0.162 120.552 120.400 -0.016 0.000 2.149 265 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 265 D C 1.991 178.398 176.300 0.178 0.000 0.972 265 D CA 1.220 55.323 54.000 0.172 0.000 0.835 265 D CB -0.108 40.802 40.800 0.184 0.000 0.966 265 D HN 0.474 nan 8.370 nan 0.000 0.476 266 E N 0.194 120.460 120.200 0.109 0.000 2.152 266 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 266 E C 2.062 178.735 176.600 0.121 0.000 0.983 266 E CA 0.372 56.836 56.400 0.107 0.000 0.818 266 E CB 0.193 29.934 29.700 0.069 0.000 0.758 266 E HN 0.133 nan 8.360 nan 0.000 0.467 267 V N 1.126 121.091 119.914 0.084 0.000 2.358 267 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 267 V C 1.943 178.128 176.094 0.152 0.000 1.047 267 V CA 1.496 63.831 62.300 0.058 0.000 1.035 267 V CB -0.566 31.206 31.823 -0.086 0.000 0.658 267 V HN 0.540 nan 8.190 nan 0.000 0.452 268 W N 0.686 121.976 121.300 -0.016 0.000 2.374 268 W HA -0.185 4.476 4.660 0.000 0.000 0.288 268 W C 2.366 178.918 176.519 0.054 0.000 1.218 268 W CA 1.455 58.815 57.345 0.024 0.000 1.245 268 W CB -0.014 29.541 29.460 0.159 0.000 1.126 268 W HN 0.315 nan 8.180 nan 0.000 0.545 269 A N -0.445 122.429 122.820 0.089 0.000 1.930 269 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 269 A C 1.697 179.266 177.584 -0.025 0.000 1.175 269 A CA 1.556 53.591 52.037 -0.003 0.000 0.627 269 A CB -1.484 17.566 19.000 0.083 0.000 0.815 269 A HN 0.516 nan 8.150 nan 0.000 0.443 270 Y N 0.466 120.736 120.300 -0.050 0.000 2.163 270 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 270 Y C 1.989 177.891 175.900 0.005 0.000 1.136 270 Y CA 1.757 59.876 58.100 0.032 0.000 1.147 270 Y CB -0.225 38.272 38.460 0.060 0.000 0.987 270 Y HN 0.257 nan 8.280 nan 0.000 0.509 271 I N 0.363 120.905 120.570 -0.048 0.000 2.208 271 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 271 I C 2.172 178.101 176.117 -0.312 0.000 1.097 271 I CA 1.943 63.093 61.300 -0.249 0.000 1.363 271 I CB -0.412 37.200 38.000 -0.647 0.000 1.051 271 I HN 0.365 nan 8.210 nan 0.000 0.413 272 E N 0.268 120.169 120.200 -0.499 0.000 2.107 272 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 272 E C 2.015 178.494 176.600 -0.201 0.000 0.982 272 E CA 0.858 57.042 56.400 -0.360 0.000 0.809 272 E CB -0.147 29.311 29.700 -0.405 0.000 0.756 272 E HN 0.507 nan 8.360 nan 0.000 0.459 273 E N 0.492 120.545 120.200 -0.245 0.000 2.038 273 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 273 E C 1.461 177.788 176.600 -0.455 0.000 1.000 273 E CA 1.180 57.374 56.400 -0.343 0.000 0.803 273 E CB -0.040 29.414 29.700 -0.411 0.000 0.750 273 E HN 0.300 nan 8.360 nan 0.000 0.448 274 Y N -1.077 119.060 120.300 -0.273 0.000 2.544 274 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 274 Y C 2.046 177.898 175.900 -0.079 0.000 1.141 274 Y CA 1.062 59.040 58.100 -0.203 0.000 1.299 274 Y CB -0.123 38.155 38.460 -0.302 0.000 1.030 274 Y HN 0.300 nan 8.280 nan 0.000 0.543 275 H N 0.921 119.954 119.070 -0.062 0.000 2.423 275 H HA -0.108 4.448 4.556 0.000 0.000 0.297 275 H C 1.792 176.927 175.328 -0.322 0.000 1.075 275 H CA 1.954 57.837 56.048 -0.274 0.000 1.342 275 H CB 0.181 29.824 29.762 -0.198 0.000 1.395 275 H HN 0.537 nan 8.280 nan 0.000 0.530 276 E N -0.323 119.713 120.200 -0.273 0.000 2.447 276 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 276 E C 1.458 177.905 176.600 -0.255 0.000 1.028 276 E CA 0.159 56.386 56.400 -0.289 0.000 0.876 276 E CB 0.184 29.775 29.700 -0.182 0.000 0.885 276 E HN 0.342 nan 8.360 nan 0.000 0.500 277 K N 0.868 121.122 120.400 -0.242 0.000 2.379 277 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 277 K C 1.957 178.466 176.600 -0.152 0.000 1.031 277 K CA -0.197 55.970 56.287 -0.201 0.000 1.037 277 K CB 0.151 32.495 32.500 -0.260 0.000 0.824 277 K HN 0.001 nan 8.250 nan 0.000 0.516 278 R N 1.584 121.978 120.500 -0.177 0.000 2.191 278 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 278 R C 2.154 178.353 176.300 -0.168 0.000 1.127 278 R CA 2.677 58.675 56.100 -0.169 0.000 0.943 278 R CB -0.431 29.677 30.300 -0.319 0.000 0.891 278 R HN 0.240 nan 8.270 nan 0.000 0.439 279 S N -1.037 114.556 115.700 -0.178 0.000 2.474 279 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 279 S C 1.854 176.382 174.600 -0.119 0.000 0.997 279 S CA 1.364 59.482 58.200 -0.137 0.000 0.949 279 S CB -0.384 62.740 63.200 -0.127 0.000 0.766 279 S HN 0.655 nan 8.310 nan 0.000 0.517 280 T N -0.106 114.373 114.554 -0.125 0.000 3.088 280 T HA 0.299 4.649 4.350 -0.000 0.000 0.259 280 T C 0.586 175.212 174.700 -0.123 0.000 1.122 280 T CA -0.219 61.819 62.100 -0.104 0.000 1.095 280 T CB -0.643 68.169 68.868 -0.094 0.000 0.930 280 T HN 0.362 nan 8.240 nan 0.000 0.508 281 L N 2.586 123.689 121.223 -0.200 0.000 2.397 281 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 281 L C -1.043 175.635 176.870 -0.320 0.000 1.148 281 L CA -2.157 52.466 54.840 -0.362 0.000 0.825 281 L CB 0.857 42.498 42.059 -0.697 0.000 1.117 281 L HN -0.034 nan 8.230 nan 0.000 0.456 282 P HA -0.076 nan 4.420 nan 0.000 0.242 282 P C -0.869 176.497 177.300 0.111 0.000 1.197 282 P CA 0.922 64.027 63.100 0.009 0.000 0.765 282 P CB -0.051 31.742 31.700 0.155 0.000 0.936 283 Y N -2.670 117.685 120.300 0.090 0.000 2.553 283 Y HA 0.635 5.185 4.550 -0.000 0.000 0.347 283 Y C -0.121 175.775 175.900 -0.006 0.000 1.019 283 Y CA -1.956 56.178 58.100 0.056 0.000 1.032 283 Y CB 0.744 39.162 38.460 -0.071 0.000 1.284 283 Y HN -0.318 nan 8.280 nan 0.000 0.466 284 E N 3.118 123.384 120.200 0.111 0.000 2.343 284 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 284 E C -0.768 175.900 176.600 0.113 0.000 1.047 284 E CA -0.659 55.768 56.400 0.045 0.000 0.874 284 E CB 1.624 31.321 29.700 -0.006 0.000 1.033 284 E HN 0.702 nan 8.360 nan 0.000 0.409 285 I N -0.455 120.180 120.570 0.109 0.000 2.619 285 I HA 0.330 4.499 4.170 -0.000 0.000 0.292 285 I C -0.263 175.959 176.117 0.176 0.000 1.100 285 I CA -0.862 60.520 61.300 0.137 0.000 1.043 285 I CB 2.015 40.121 38.000 0.177 0.000 1.239 285 I HN 0.346 nan 8.210 nan 0.000 0.420 286 D N 3.211 123.660 120.400 0.083 0.000 2.368 286 D HA 0.467 5.107 4.640 -0.000 0.000 0.218 286 D C 0.539 176.751 176.300 -0.147 0.000 1.112 286 D CA 0.072 54.121 54.000 0.082 0.000 0.834 286 D CB 1.031 41.846 40.800 0.025 0.000 0.953 286 D HN 1.016 nan 8.370 nan 0.000 0.505 287 G N -0.266 108.302 108.800 -0.387 0.000 2.367 287 G HA2 0.296 4.256 3.960 -0.000 0.000 0.272 287 G HA3 0.296 4.256 3.960 -0.000 0.000 0.272 287 G C -1.991 172.583 174.900 -0.543 0.000 1.271 287 G CA -0.795 43.740 45.100 -0.943 0.000 0.893 287 G HN 0.040 nan 8.290 nan 0.000 0.485 288 I N 0.616 120.966 120.570 -0.367 0.000 2.582 288 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 288 I C -0.329 175.698 176.117 -0.150 0.000 1.066 288 I CA -0.877 60.337 61.300 -0.144 0.000 1.053 288 I CB 1.622 39.619 38.000 -0.004 0.000 1.241 288 I HN 0.324 nan 8.210 nan 0.000 0.421 289 V N 6.514 126.340 119.914 -0.147 0.000 2.370 289 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 289 V C 0.119 176.122 176.094 -0.150 0.000 1.023 289 V CA -0.505 61.683 62.300 -0.187 0.000 0.857 289 V CB 1.833 33.522 31.823 -0.224 0.000 0.985 289 V HN 0.415 nan 8.190 nan 0.000 0.443 290 I N 5.617 126.076 120.570 -0.185 0.000 2.330 290 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 290 I C -0.025 176.102 176.117 0.018 0.000 1.001 290 I CA -0.375 60.844 61.300 -0.135 0.000 1.193 290 I CB 0.986 38.820 38.000 -0.278 0.000 1.345 290 I HN 0.522 nan 8.210 nan 0.000 0.461 291 K N 5.358 125.878 120.400 0.200 0.000 2.270 291 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 291 K C -0.851 176.026 176.600 0.462 0.000 0.936 291 K CA -0.946 55.579 56.287 0.397 0.000 0.809 291 K CB 2.823 35.551 32.500 0.379 0.000 1.131 291 K HN 0.211 nan 8.250 nan 0.000 0.427 292 V N 3.329 123.546 119.914 0.505 0.000 2.493 292 V HA -0.108 4.012 4.120 -0.000 0.000 0.292 292 V C 1.427 177.530 176.094 0.015 0.000 1.016 292 V CA 0.314 62.715 62.300 0.168 0.000 1.097 292 V CB 0.334 32.245 31.823 0.145 0.000 0.947 292 V HN 0.781 nan 8.190 nan 0.000 0.479 293 N N 3.972 122.607 118.700 -0.108 0.000 2.106 293 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 293 N C 0.823 176.148 175.510 -0.309 0.000 1.029 293 N CA 1.106 54.057 53.050 -0.166 0.000 0.848 293 N CB 0.129 38.522 38.487 -0.157 0.000 1.007 293 N HN 0.710 nan 8.380 nan 0.000 0.423 294 E N 0.464 120.505 120.200 -0.265 0.000 2.324 294 E HA -0.049 4.301 4.350 -0.000 0.000 0.271 294 E C 0.515 176.986 176.600 -0.214 0.000 1.028 294 E CA -0.119 56.120 56.400 -0.268 0.000 0.890 294 E CB 0.201 29.792 29.700 -0.181 0.000 1.004 294 E HN 0.300 nan 8.360 nan 0.000 0.431 295 F N 1.627 121.478 119.950 -0.164 0.000 2.216 295 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 295 F C 2.222 177.890 175.800 -0.219 0.000 1.085 295 F CA 0.950 58.815 58.000 -0.226 0.000 1.326 295 F CB -1.000 37.901 39.000 -0.166 0.000 1.027 295 F HN 0.562 nan 8.300 nan 0.000 0.497 296 A N 0.255 123.082 122.820 0.012 0.000 1.902 296 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 296 A C 2.294 179.838 177.584 -0.066 0.000 1.181 296 A CA 1.494 53.510 52.037 -0.036 0.000 0.623 296 A CB -1.032 17.941 19.000 -0.045 0.000 0.818 296 A HN 0.386 nan 8.150 nan 0.000 0.443 297 L N -1.164 120.005 121.223 -0.090 0.000 2.156 297 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 297 L C 2.783 179.586 176.870 -0.112 0.000 1.095 297 L CA 1.039 55.821 54.840 -0.097 0.000 0.770 297 L CB -0.635 41.354 42.059 -0.116 0.000 0.914 297 L HN 0.477 nan 8.230 nan 0.000 0.439 298 Q N 0.115 119.791 119.800 -0.207 0.000 2.084 298 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 298 Q C 1.723 177.538 176.000 -0.308 0.000 0.978 298 Q CA 1.484 57.008 55.803 -0.465 0.000 0.844 298 Q CB -0.059 28.033 28.738 -1.076 0.000 0.898 298 Q HN 0.466 nan 8.270 nan 0.000 0.426 299 D N 0.540 120.826 120.400 -0.191 0.000 2.144 299 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 299 D C 1.603 177.890 176.300 -0.021 0.000 0.984 299 D CA 0.962 54.919 54.000 -0.073 0.000 0.834 299 D CB -0.094 40.677 40.800 -0.049 0.000 0.955 299 D HN 0.318 nan 8.370 nan 0.000 0.465 300 E N 0.136 120.316 120.200 -0.033 0.000 2.072 300 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 300 E C 2.231 178.833 176.600 0.004 0.000 0.985 300 E CA 0.430 56.822 56.400 -0.013 0.000 0.801 300 E CB 0.016 29.699 29.700 -0.028 0.000 0.750 300 E HN 0.221 nan 8.360 nan 0.000 0.452 301 L N -0.051 121.179 121.223 0.012 0.000 2.109 301 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 301 L C 1.536 178.426 176.870 0.033 0.000 1.086 301 L CA 0.615 55.478 54.840 0.038 0.000 0.760 301 L CB -0.741 41.376 42.059 0.096 0.000 0.910 301 L HN 0.374 nan 8.230 nan 0.000 0.437 302 G N -0.428 108.388 108.800 0.027 0.000 2.645 302 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.239 302 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.239 302 G C -0.592 174.149 174.900 -0.265 0.000 1.331 302 G CA -0.284 44.814 45.100 -0.004 0.000 0.890 302 G HN 0.042 nan 8.290 nan 0.000 0.572 303 F N 0.494 120.432 119.950 -0.021 0.000 2.563 303 F HA 0.681 5.208 4.527 -0.000 0.000 0.316 303 F C 1.146 176.886 175.800 -0.099 0.000 1.076 303 F CA 0.011 57.889 58.000 -0.203 0.000 0.921 303 F CB 2.107 40.776 39.000 -0.552 0.000 1.209 303 F HN 0.895 nan 8.300 nan 0.000 0.462 304 T N -1.921 112.682 114.554 0.081 0.000 2.865 304 T HA 0.296 4.645 4.350 -0.000 0.000 0.302 304 T C 1.078 175.880 174.700 0.170 0.000 1.078 304 T CA -0.491 61.666 62.100 0.096 0.000 0.942 304 T CB 0.619 69.521 68.868 0.057 0.000 1.387 304 T HN 0.298 nan 8.240 nan 0.000 0.557 305 V N 1.165 121.173 119.914 0.156 0.000 2.358 305 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 305 V C 2.805 179.057 176.094 0.263 0.000 1.047 305 V CA 1.801 64.217 62.300 0.194 0.000 1.035 305 V CB -0.759 31.133 31.823 0.115 0.000 0.658 305 V HN 0.805 nan 8.190 nan 0.000 0.452 306 K N -0.529 119.985 120.400 0.190 0.000 2.116 306 K HA 0.300 4.620 4.320 -0.000 0.000 0.203 306 K C 0.564 177.325 176.600 0.268 0.000 1.052 306 K CA 1.014 57.414 56.287 0.189 0.000 0.952 306 K CB 0.167 32.725 32.500 0.096 0.000 0.729 306 K HN 0.486 nan 8.250 nan 0.000 0.446 307 A N 0.758 123.670 122.820 0.153 0.000 2.557 307 A HA 0.452 4.772 4.320 -0.000 0.000 0.292 307 A C -2.862 174.612 177.584 -0.183 0.000 1.139 307 A CA -1.381 50.666 52.037 0.015 0.000 0.665 307 A CB 1.179 20.146 19.000 -0.054 0.000 1.285 307 A HN -0.191 nan 8.150 nan 0.000 0.433 308 P HA 0.317 nan 4.420 nan 0.000 0.277 308 P C -0.255 176.644 177.300 -0.667 0.000 1.240 308 P CA -0.179 62.356 63.100 -0.942 0.000 0.798 308 P CB 0.966 31.511 31.700 -1.926 0.000 0.979 309 R N 1.382 121.581 120.500 -0.502 0.000 2.276 309 R HA 0.078 4.418 4.340 -0.000 0.000 0.196 309 R C 1.395 177.705 176.300 0.017 0.000 0.961 309 R CA 0.758 56.769 56.100 -0.148 0.000 1.024 309 R CB -0.028 30.241 30.300 -0.051 0.000 0.940 309 R HN 0.692 nan 8.270 nan 0.000 0.480 310 W N -0.030 121.251 121.300 -0.032 0.000 3.405 310 W HA 0.541 5.201 4.660 -0.000 0.000 0.300 310 W C -0.346 176.327 176.519 0.256 0.000 1.286 310 W CA -0.438 56.961 57.345 0.091 0.000 1.762 310 W CB -0.037 29.398 29.460 -0.041 0.000 1.087 310 W HN -0.159 nan 8.180 nan 0.000 0.703 311 A N 1.306 124.122 122.820 -0.007 0.000 2.606 311 A HA 0.800 5.120 4.320 -0.000 0.000 0.293 311 A C -1.791 175.488 177.584 -0.508 0.000 1.082 311 A CA -0.774 51.158 52.037 -0.174 0.000 0.685 311 A CB 2.167 20.927 19.000 -0.399 0.000 1.284 311 A HN 0.303 nan 8.150 nan 0.000 0.408 312 I N -0.088 120.057 120.570 -0.707 0.000 2.775 312 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 312 I C -0.649 175.173 176.117 -0.491 0.000 1.287 312 I CA -0.705 60.166 61.300 -0.715 0.000 1.029 312 I CB 2.030 39.344 38.000 -1.143 0.000 1.282 312 I HN 1.019 nan 8.210 nan 0.000 0.426 313 A N 5.949 128.533 122.820 -0.394 0.000 2.258 313 A HA 0.403 4.723 4.320 -0.000 0.000 0.316 313 A C -1.446 175.927 177.584 -0.352 0.000 1.279 313 A CA -0.296 51.542 52.037 -0.330 0.000 0.876 313 A CB 0.287 19.105 19.000 -0.302 0.000 1.170 313 A HN 0.676 nan 8.150 nan 0.000 0.520 314 Y N 4.064 124.138 120.300 -0.376 0.000 2.436 314 Y HA 0.314 4.863 4.550 -0.000 0.000 0.343 314 Y C 0.043 175.691 175.900 -0.420 0.000 1.008 314 Y CA -0.150 57.742 58.100 -0.347 0.000 1.241 314 Y CB 0.610 38.950 38.460 -0.201 0.000 1.153 314 Y HN 0.478 nan 8.280 nan 0.000 0.521 315 K N 7.658 127.494 120.400 -0.940 0.000 2.201 315 K HA 0.177 4.497 4.320 -0.000 0.000 0.278 315 K C -0.867 175.421 176.600 -0.519 0.000 1.027 315 K CA -0.330 55.585 56.287 -0.621 0.000 0.909 315 K CB 0.813 33.090 32.500 -0.372 0.000 1.062 315 K HN 0.672 nan 8.250 nan 0.000 0.465 316 F N 4.484 124.345 119.950 -0.149 0.000 2.495 316 F HA 0.075 4.602 4.527 -0.000 0.000 0.365 316 F C -0.466 175.362 175.800 0.046 0.000 1.090 316 F CA -1.460 56.548 58.000 0.013 0.000 1.235 316 F CB 0.338 39.421 39.000 0.140 0.000 1.119 316 F HN 0.398 nan 8.300 nan 0.000 0.562 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.209 63.100 0.182 0.000 0.800 317 P CB 0.000 31.797 31.700 0.162 0.000 0.726