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 3bht_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTXXXXXXXX XXXXXXXXXX XXXXXXXXFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.018 0.000 1.055 0 S CA 0.000 58.211 58.200 0.019 0.000 1.107 0 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1 M N 1.283 120.868 119.600 -0.024 0.000 2.431 1 M HA 0.262 4.739 4.480 -0.005 0.000 0.237 1 M C 1.421 177.720 176.300 -0.001 0.000 1.130 1 M CA 0.442 55.737 55.300 -0.008 0.000 1.002 1 M CB -1.209 31.254 32.600 -0.229 0.000 1.524 1 M HN 0.747 nan 8.290 nan 0.000 0.482 2 E N 1.248 121.424 120.200 -0.041 0.000 2.153 2 E HA -0.174 4.173 4.350 -0.005 0.000 0.194 2 E C 1.193 177.730 176.600 -0.104 0.000 0.988 2 E CA 0.959 57.322 56.400 -0.062 0.000 0.811 2 E CB 0.295 29.961 29.700 -0.057 0.000 0.746 2 E HN 0.444 nan 8.360 nan 0.000 0.466 3 N N -0.348 118.234 118.700 -0.196 0.000 2.515 3 N HA -0.032 4.705 4.740 -0.005 0.000 0.185 3 N C -0.589 174.665 175.510 -0.426 0.000 1.109 3 N CA 0.508 53.359 53.050 -0.332 0.000 0.903 3 N CB 0.151 38.369 38.487 -0.448 0.000 0.969 3 N HN 0.015 nan 8.380 nan 0.000 0.450 4 F N 0.823 120.715 119.950 -0.097 0.000 2.408 4 F HA 0.306 4.831 4.527 -0.003 0.000 0.344 4 F C 0.694 176.434 175.800 -0.100 0.000 1.112 4 F CA -1.002 56.937 58.000 -0.101 0.000 1.096 4 F CB 1.247 40.167 39.000 -0.133 0.000 1.129 4 F HN -0.233 nan 8.300 nan 0.000 0.486 5 Q N 3.974 123.842 119.800 0.113 0.000 2.368 5 Q HA 0.294 4.631 4.340 -0.005 0.000 0.263 5 Q C -0.926 175.093 176.000 0.031 0.000 1.009 5 Q CA -0.581 55.244 55.803 0.037 0.000 0.818 5 Q CB 0.899 29.642 28.738 0.008 0.000 1.239 5 Q HN 0.480 nan 8.270 nan 0.000 0.464 6 K N 2.469 122.862 120.400 -0.011 0.000 2.448 6 K HA 0.091 4.409 4.320 -0.005 0.000 0.278 6 K C 0.068 176.673 176.600 0.009 0.000 1.009 6 K CA -0.086 56.187 56.287 -0.023 0.000 0.995 6 K CB 0.993 33.427 32.500 -0.110 0.000 0.917 6 K HN 0.510 nan 8.250 nan 0.000 0.481 7 V N 1.971 121.901 119.914 0.027 0.000 2.743 7 V HA -0.018 4.099 4.120 -0.005 0.000 0.237 7 V C 0.163 176.283 176.094 0.044 0.000 1.113 7 V CA 0.890 63.197 62.300 0.013 0.000 1.141 7 V CB 0.074 31.876 31.823 -0.035 0.000 0.873 7 V HN 0.967 nan 8.190 nan 0.000 0.486 8 E N -0.342 119.907 120.200 0.083 0.000 2.416 8 E HA 0.359 4.707 4.350 -0.005 0.000 0.280 8 E C -1.051 175.646 176.600 0.162 0.000 1.055 8 E CA -0.913 55.549 56.400 0.105 0.000 0.825 8 E CB 1.796 31.527 29.700 0.052 0.000 1.312 8 E HN 0.081 nan 8.360 nan 0.000 0.452 9 K N 1.940 122.404 120.400 0.106 0.000 2.312 9 K HA 0.266 4.583 4.320 -0.005 0.000 0.287 9 K C 0.138 176.708 176.600 -0.051 0.000 1.062 9 K CA -0.242 56.011 56.287 -0.057 0.000 0.934 9 K CB 0.470 32.898 32.500 -0.120 0.000 1.027 9 K HN 0.622 nan 8.250 nan 0.000 0.478 10 I N 2.426 122.959 120.570 -0.062 0.000 3.645 10 I HA 0.237 4.404 4.170 -0.005 0.000 0.300 10 I C 1.006 177.096 176.117 -0.045 0.000 1.260 10 I CA -0.059 61.240 61.300 -0.002 0.000 1.365 10 I CB 0.518 38.569 38.000 0.085 0.000 1.077 10 I HN 0.819 nan 8.210 nan 0.000 0.439 11 G N 0.349 109.087 108.800 -0.103 0.000 2.315 11 G HA2 0.356 4.313 3.960 -0.005 0.000 0.294 11 G HA3 0.356 4.313 3.960 -0.005 0.000 0.294 11 G C -1.408 173.410 174.900 -0.137 0.000 1.300 11 G CA -0.481 44.560 45.100 -0.099 0.000 0.843 11 G HN 0.040 nan 8.290 nan 0.000 0.527 12 E N -2.189 117.934 120.200 -0.129 0.000 2.334 12 E HA 0.715 5.062 4.350 -0.005 0.000 0.200 12 E C -0.131 176.302 176.600 -0.278 0.000 0.855 12 E CA -0.162 56.127 56.400 -0.185 0.000 0.882 12 E CB 2.329 31.918 29.700 -0.185 0.000 1.993 12 E HN 1.931 nan 8.360 nan 0.000 0.412 13 G N -0.935 107.577 108.800 -0.481 0.000 2.347 13 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.321 13 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.321 13 G C -0.157 174.104 174.900 -1.064 0.000 1.412 13 G CA -0.144 44.347 45.100 -1.016 0.000 0.990 13 G HN 0.353 nan 8.290 nan 0.000 0.637 14 T N 0.660 114.619 114.554 -0.992 0.000 3.320 14 T HA 0.057 4.404 4.350 -0.005 0.000 0.262 14 T C 1.327 175.930 174.700 -0.161 0.000 1.187 14 T CA 2.178 64.054 62.100 -0.373 0.000 1.038 14 T CB -0.468 68.349 68.868 -0.086 0.000 0.939 14 T HN 0.490 nan 8.240 nan 0.000 0.550 15 Y N 0.813 121.095 120.300 -0.029 0.000 2.435 15 Y HA 0.570 5.117 4.550 -0.005 0.000 0.251 15 Y C 1.648 177.529 175.900 -0.032 0.000 1.077 15 Y CA -0.966 57.119 58.100 -0.026 0.000 1.243 15 Y CB -0.405 38.044 38.460 -0.019 0.000 1.107 15 Y HN 0.161 nan 8.280 nan 0.000 0.496 16 G N 0.027 108.893 108.800 0.109 0.000 2.329 16 G HA2 0.251 4.209 3.960 -0.005 0.000 0.234 16 G HA3 0.251 4.209 3.960 -0.005 0.000 0.234 16 G C -1.672 173.229 174.900 0.002 0.000 2.693 16 G CA -0.696 44.532 45.100 0.213 0.000 1.036 16 G HN 0.237 nan 8.290 nan 0.000 0.602 17 V N 0.898 120.809 119.914 -0.005 0.000 2.513 17 V HA 0.750 4.867 4.120 -0.005 0.000 0.299 17 V C 0.455 176.463 176.094 -0.143 0.000 1.035 17 V CA -0.934 61.281 62.300 -0.142 0.000 0.889 17 V CB 1.974 33.675 31.823 -0.204 0.000 0.988 17 V HN 0.498 nan 8.190 nan 0.000 0.440 18 V N 4.920 124.698 119.914 -0.226 0.000 2.435 18 V HA 0.532 4.649 4.120 -0.005 0.000 0.290 18 V C -1.017 174.927 176.094 -0.250 0.000 1.030 18 V CA -0.670 61.572 62.300 -0.096 0.000 0.881 18 V CB 1.291 33.119 31.823 0.008 0.000 0.983 18 V HN 0.756 nan 8.190 nan 0.000 0.445 19 Y N 2.191 122.549 120.300 0.097 0.000 2.485 19 Y HA 0.504 5.051 4.550 -0.004 0.000 0.345 19 Y C 0.231 176.173 175.900 0.070 0.000 0.998 19 Y CA -0.917 57.227 58.100 0.073 0.000 1.059 19 Y CB 1.831 40.329 38.460 0.064 0.000 1.234 19 Y HN 0.481 nan 8.280 nan 0.000 0.461 20 K N 2.037 122.552 120.400 0.192 0.000 2.276 20 K HA 0.774 5.091 4.320 -0.005 0.000 0.283 20 K C -1.018 175.592 176.600 0.016 0.000 1.044 20 K CA -0.163 56.140 56.287 0.026 0.000 0.944 20 K CB 0.456 32.871 32.500 -0.142 0.000 1.012 20 K HN 0.835 nan 8.250 nan 0.000 0.472 21 A N 4.008 126.814 122.820 -0.024 0.000 2.556 21 A HA 0.568 4.886 4.320 -0.005 0.000 0.294 21 A C -1.455 176.155 177.584 0.045 0.000 1.091 21 A CA -0.915 51.131 52.037 0.015 0.000 0.704 21 A CB 1.516 20.516 19.000 0.000 0.000 1.300 21 A HN 0.834 nan 8.150 nan 0.000 0.406 22 R N 1.531 122.091 120.500 0.100 0.000 2.534 22 R HA 0.315 4.652 4.340 -0.005 0.000 0.301 22 R C -1.090 175.295 176.300 0.142 0.000 0.961 22 R CA -0.632 55.524 56.100 0.093 0.000 0.871 22 R CB 1.076 31.385 30.300 0.015 0.000 1.170 22 R HN 0.795 nan 8.270 nan 0.000 0.446 23 N N 3.465 122.227 118.700 0.103 0.000 2.431 23 N HA -0.009 4.729 4.740 -0.005 0.000 0.265 23 N C -0.084 175.357 175.510 -0.115 0.000 1.184 23 N CA 0.342 53.312 53.050 -0.132 0.000 0.943 23 N CB 1.203 39.605 38.487 -0.143 0.000 1.080 23 N HN 0.627 nan 8.380 nan 0.000 0.477 24 K N 3.016 123.324 120.400 -0.154 0.000 2.211 24 K HA 0.012 4.330 4.320 -0.005 0.000 0.203 24 K C 1.488 178.032 176.600 -0.094 0.000 1.050 24 K CA 0.987 57.214 56.287 -0.100 0.000 0.945 24 K CB 0.282 32.723 32.500 -0.098 0.000 0.732 24 K HN 0.523 nan 8.250 nan 0.000 0.451 25 L N -0.309 120.840 121.223 -0.124 0.000 2.253 25 L HA -0.031 4.306 4.340 -0.005 0.000 0.205 25 L C 2.289 179.116 176.870 -0.072 0.000 1.078 25 L CA 1.152 55.934 54.840 -0.096 0.000 0.805 25 L CB -0.162 41.830 42.059 -0.113 0.000 0.963 25 L HN 0.281 nan 8.230 nan 0.000 0.459 26 T N -4.878 109.631 114.554 -0.075 0.000 3.015 26 T HA 0.244 4.591 4.350 -0.005 0.000 0.250 26 T C 1.528 176.213 174.700 -0.025 0.000 1.057 26 T CA 0.604 62.677 62.100 -0.045 0.000 1.066 26 T CB 0.839 69.683 68.868 -0.040 0.000 0.959 26 T HN 0.370 nan 8.240 nan 0.000 0.488 27 G N 1.459 110.243 108.800 -0.027 0.000 2.199 27 G HA2 -0.285 3.673 3.960 -0.005 0.000 0.254 27 G HA3 -0.285 3.673 3.960 -0.005 0.000 0.254 27 G C -0.102 174.806 174.900 0.014 0.000 0.982 27 G CA 0.271 45.366 45.100 -0.008 0.000 0.632 27 G HN 0.872 nan 8.290 nan 0.000 0.529 28 E N 0.606 120.823 120.200 0.028 0.000 2.465 28 E HA 0.339 4.687 4.350 -0.005 0.000 0.260 28 E C 0.252 176.904 176.600 0.086 0.000 0.980 28 E CA -0.191 56.248 56.400 0.065 0.000 0.927 28 E CB 0.548 30.298 29.700 0.084 0.000 0.934 28 E HN 0.176 nan 8.360 nan 0.000 0.459 29 V N 5.872 125.834 119.914 0.079 0.000 2.439 29 V HA 0.292 4.410 4.120 -0.005 0.000 0.282 29 V C 0.232 176.405 176.094 0.131 0.000 1.039 29 V CA -0.379 61.944 62.300 0.038 0.000 0.913 29 V CB 1.041 32.816 31.823 -0.081 0.000 0.983 29 V HN 0.561 nan 8.190 nan 0.000 0.460 30 V N 2.053 122.036 119.914 0.115 0.000 3.102 30 V HA 1.027 5.145 4.120 -0.005 0.000 0.312 30 V C -0.161 176.055 176.094 0.204 0.000 1.135 30 V CA -1.042 61.367 62.300 0.181 0.000 1.022 30 V CB 2.036 33.917 31.823 0.097 0.000 1.056 30 V HN 1.015 nan 8.190 nan 0.000 0.436 31 A N 2.890 125.887 122.820 0.296 0.000 2.288 31 A HA 0.834 5.151 4.320 -0.005 0.000 0.320 31 A C -0.578 177.153 177.584 0.245 0.000 1.217 31 A CA -0.646 51.574 52.037 0.305 0.000 0.840 31 A CB 0.460 19.666 19.000 0.343 0.000 1.179 31 A HN 0.955 nan 8.150 nan 0.000 0.504 32 L N 2.677 124.022 121.223 0.203 0.000 2.265 32 L HA 0.396 4.734 4.340 -0.005 0.000 0.289 32 L C 0.430 177.491 176.870 0.319 0.000 1.033 32 L CA -0.346 54.617 54.840 0.204 0.000 0.814 32 L CB 1.308 43.456 42.059 0.149 0.000 1.203 32 L HN 0.719 nan 8.230 nan 0.000 0.423 33 K N 4.561 125.142 120.400 0.302 0.000 2.268 33 K HA 0.182 4.500 4.320 -0.005 0.000 0.276 33 K C -0.392 176.283 176.600 0.126 0.000 1.080 33 K CA -0.597 55.843 56.287 0.255 0.000 0.910 33 K CB 0.640 33.355 32.500 0.359 0.000 1.163 33 K HN 0.300 nan 8.250 nan 0.000 0.465 34 K N 6.051 126.498 120.400 0.078 0.000 2.248 34 K HA 0.248 4.566 4.320 -0.005 0.000 0.281 34 K C -0.915 175.617 176.600 -0.113 0.000 1.054 34 K CA -0.436 55.729 56.287 -0.204 0.000 0.903 34 K CB 0.496 32.928 32.500 -0.113 0.000 1.077 34 K HN 0.612 nan 8.250 nan 0.000 0.474 35 I N 4.236 124.700 120.570 -0.175 0.000 2.389 35 I HA 0.294 4.461 4.170 -0.005 0.000 0.288 35 I C 0.201 176.263 176.117 -0.092 0.000 0.999 35 I CA -0.886 60.374 61.300 -0.067 0.000 1.129 35 I CB 1.650 39.626 38.000 -0.040 0.000 1.288 35 I HN 0.387 nan 8.210 nan 0.000 0.444 36 R N 5.771 126.244 120.500 -0.044 0.000 2.441 36 R HA 0.558 4.895 4.340 -0.005 0.000 0.284 36 R C -1.109 175.183 176.300 -0.013 0.000 1.070 36 R CA -0.169 55.910 56.100 -0.035 0.000 1.047 36 R CB 0.668 30.958 30.300 -0.017 0.000 1.016 36 R HN 0.560 nan 8.270 nan 0.000 0.477 37 L N 3.385 124.603 121.223 -0.008 0.000 2.295 37 L HA 0.303 4.640 4.340 -0.005 0.000 0.285 37 L C -0.430 176.447 176.870 0.012 0.000 1.035 37 L CA -0.687 54.157 54.840 0.006 0.000 0.806 37 L CB 1.748 43.815 42.059 0.014 0.000 1.214 37 L HN 0.556 nan 8.230 nan 0.000 0.426 38 D N 1.789 122.197 120.400 0.014 0.000 2.608 38 D HA 0.017 4.655 4.640 -0.005 0.000 0.224 38 D C 1.543 177.853 176.300 0.016 0.000 1.123 38 D CA 0.055 54.064 54.000 0.014 0.000 1.030 38 D CB 0.707 41.516 40.800 0.015 0.000 1.093 38 D HN 0.597 nan 8.370 nan 0.000 0.497 39 T N -1.825 112.739 114.554 0.016 0.000 3.051 39 T HA -0.125 4.222 4.350 -0.005 0.000 0.269 39 T C 1.150 175.859 174.700 0.015 0.000 1.127 39 T CA 0.789 62.899 62.100 0.017 0.000 1.107 39 T CB 0.162 69.042 68.868 0.019 0.000 0.898 39 T HN 0.037 nan 8.240 nan 0.000 0.517 40 E N -0.373 119.835 120.200 0.013 0.000 2.562 40 E HA 0.310 4.658 4.350 -0.005 0.000 0.214 40 E C 1.240 177.846 176.600 0.011 0.000 0.979 40 E CA 0.028 56.435 56.400 0.012 0.000 1.002 40 E CB 0.935 30.641 29.700 0.011 0.000 1.048 40 E HN 0.422 nan 8.360 nan 0.000 0.488 41 T N -0.796 113.766 114.554 0.012 0.000 3.349 41 T HA 0.116 4.464 4.350 -0.005 0.000 0.169 41 T C 0.437 175.145 174.700 0.013 0.000 0.938 41 T CA -0.181 61.926 62.100 0.012 0.000 1.017 41 T CB 0.219 69.094 68.868 0.011 0.000 1.476 41 T HN -0.161 nan 8.240 nan 0.000 0.327 42 E N 0.589 120.798 120.200 0.014 0.000 2.526 42 E HA 0.397 4.744 4.350 -0.005 0.000 0.208 42 E C 1.039 177.649 176.600 0.017 0.000 0.997 42 E CA 0.573 56.982 56.400 0.016 0.000 0.961 42 E CB 0.774 30.484 29.700 0.017 0.000 1.030 42 E HN 0.705 nan 8.360 nan 0.000 0.483 43 G N 1.040 109.850 108.800 0.017 0.000 2.539 43 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.256 43 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.256 43 G C -0.017 174.895 174.900 0.020 0.000 1.233 43 G CA -0.150 44.961 45.100 0.019 0.000 0.936 43 G HN 0.080 nan 8.290 nan 0.000 0.571 44 V N 3.253 123.181 119.914 0.023 0.000 2.508 44 V HA 0.412 4.529 4.120 -0.005 0.000 0.281 44 V C -1.370 174.734 176.094 0.018 0.000 1.041 44 V CA -0.470 61.843 62.300 0.021 0.000 1.016 44 V CB 0.955 32.795 31.823 0.028 0.000 0.984 44 V HN 0.634 nan 8.190 nan 0.000 0.478 45 P HA 0.111 nan 4.420 nan 0.000 0.268 45 P C 0.979 178.285 177.300 0.011 0.000 1.205 45 P CA -0.070 63.041 63.100 0.018 0.000 0.771 45 P CB 0.687 32.402 31.700 0.025 0.000 0.858 46 S N 1.240 116.948 115.700 0.013 0.000 2.400 46 S HA -0.216 4.252 4.470 -0.005 0.000 0.232 46 S C 1.689 176.287 174.600 -0.004 0.000 1.025 46 S CA 1.961 60.166 58.200 0.009 0.000 0.993 46 S CB -1.797 61.412 63.200 0.015 0.000 0.808 46 S HN 0.616 nan 8.310 nan 0.000 0.478 47 T N 0.342 114.889 114.554 -0.012 0.000 2.788 47 T HA 0.134 4.481 4.350 -0.005 0.000 0.268 47 T C 2.009 176.671 174.700 -0.063 0.000 1.044 47 T CA 1.124 63.196 62.100 -0.047 0.000 1.139 47 T CB -0.907 67.918 68.868 -0.072 0.000 0.867 47 T HN 0.594 nan 8.240 nan 0.000 0.454 48 A N 1.399 124.191 122.820 -0.047 0.000 1.898 48 A HA 0.183 4.501 4.320 -0.005 0.000 0.216 48 A C 2.385 179.957 177.584 -0.021 0.000 1.181 48 A CA 1.086 53.099 52.037 -0.040 0.000 0.620 48 A CB -0.792 18.190 19.000 -0.029 0.000 0.819 48 A HN 0.556 nan 8.150 nan 0.000 0.442 49 I N -0.775 119.789 120.570 -0.010 0.000 2.142 49 I HA -0.297 3.870 4.170 -0.005 0.000 0.240 49 I C 2.824 178.940 176.117 -0.002 0.000 1.078 49 I CA 1.587 62.887 61.300 -0.001 0.000 1.343 49 I CB -0.319 37.685 38.000 0.006 0.000 1.046 49 I HN 0.280 nan 8.210 nan 0.000 0.405 50 R N 0.342 120.841 120.500 -0.002 0.000 2.073 50 R HA -0.224 4.113 4.340 -0.005 0.000 0.234 50 R C 2.274 178.584 176.300 0.017 0.000 1.134 50 R CA 1.795 57.898 56.100 0.005 0.000 0.952 50 R CB -0.390 29.912 30.300 0.002 0.000 0.850 50 R HN 0.400 nan 8.270 nan 0.000 0.433 51 E N 0.971 121.179 120.200 0.014 0.000 2.058 51 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 51 E C 1.880 178.490 176.600 0.017 0.000 0.997 51 E CA 1.445 57.872 56.400 0.045 0.000 0.801 51 E CB -0.051 29.672 29.700 0.037 0.000 0.746 51 E HN 0.287 nan 8.360 nan 0.000 0.450 52 I N 0.973 121.541 120.570 -0.003 0.000 2.202 52 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 52 I C 2.746 178.844 176.117 -0.032 0.000 1.091 52 I CA 1.299 62.581 61.300 -0.029 0.000 1.368 52 I CB -0.478 37.498 38.000 -0.040 0.000 1.058 52 I HN 0.221 nan 8.210 nan 0.000 0.410 53 S N 1.550 117.239 115.700 -0.017 0.000 2.368 53 S HA -0.132 4.335 4.470 -0.005 0.000 0.225 53 S C 1.989 176.574 174.600 -0.025 0.000 1.030 53 S CA 1.044 59.235 58.200 -0.016 0.000 0.999 53 S CB -0.906 62.291 63.200 -0.006 0.000 0.844 53 S HN 0.402 nan 8.310 nan 0.000 0.459 54 L N -0.073 121.135 121.223 -0.025 0.000 2.072 54 L HA 0.069 4.407 4.340 -0.005 0.000 0.205 54 L C 2.474 179.275 176.870 -0.116 0.000 1.079 54 L CA 0.528 55.346 54.840 -0.037 0.000 0.752 54 L CB -0.569 41.503 42.059 0.023 0.000 0.906 54 L HN 0.271 nan 8.230 nan 0.000 0.436 55 L N 0.146 121.271 121.223 -0.164 0.000 2.201 55 L HA -0.134 4.204 4.340 -0.005 0.000 0.212 55 L C 2.401 179.197 176.870 -0.122 0.000 1.105 55 L CA 1.564 56.271 54.840 -0.222 0.000 0.775 55 L CB -0.786 41.169 42.059 -0.174 0.000 0.913 55 L HN 0.171 nan 8.230 nan 0.000 0.440 56 K N -0.744 119.608 120.400 -0.081 0.000 2.148 56 K HA -0.136 4.181 4.320 -0.005 0.000 0.204 56 K C 1.837 178.413 176.600 -0.040 0.000 1.050 56 K CA 1.038 57.292 56.287 -0.056 0.000 0.942 56 K CB 0.070 32.546 32.500 -0.040 0.000 0.724 56 K HN 0.434 nan 8.250 nan 0.000 0.446 57 E N 0.513 120.690 120.200 -0.038 0.000 2.076 57 E HA -0.025 4.322 4.350 -0.005 0.000 0.190 57 E C 0.167 176.763 176.600 -0.007 0.000 0.979 57 E CA 0.393 56.783 56.400 -0.017 0.000 0.807 57 E CB 0.175 29.868 29.700 -0.012 0.000 0.761 57 E HN 0.171 nan 8.360 nan 0.000 0.454 58 L N 2.804 124.011 121.223 -0.027 0.000 2.334 58 L HA 0.176 4.514 4.340 -0.005 0.000 0.286 58 L C -0.781 176.072 176.870 -0.029 0.000 1.108 58 L CA -0.158 54.712 54.840 0.050 0.000 0.875 58 L CB 0.086 42.135 42.059 -0.018 0.000 1.246 58 L HN -0.038 nan 8.230 nan 0.000 0.439 59 N N 2.188 120.871 118.700 -0.029 0.000 2.511 59 N HA 0.460 5.197 4.740 -0.005 0.000 0.249 59 N C -0.940 174.322 175.510 -0.414 0.000 0.971 59 N CA -0.648 52.309 53.050 -0.155 0.000 0.938 59 N CB 0.983 39.425 38.487 -0.075 0.000 1.131 59 N HN 0.452 nan 8.380 nan 0.000 0.505 60 H N 1.160 119.900 119.070 -0.551 0.000 3.038 60 H HA 0.288 4.841 4.556 -0.004 0.000 0.362 60 H C -2.200 172.916 175.328 -0.353 0.000 1.167 60 H CA -1.661 53.977 56.048 -0.684 0.000 1.197 60 H CB 1.880 30.944 29.762 -1.164 0.000 1.840 60 H HN 0.222 nan 8.280 nan 0.000 0.540 61 P HA -0.116 nan 4.420 nan 0.000 0.217 61 P C -0.266 176.945 177.300 -0.148 0.000 1.148 61 P CA 1.510 64.404 63.100 -0.345 0.000 0.828 61 P CB 0.182 31.636 31.700 -0.410 0.000 0.783 62 N N -1.274 117.449 118.700 0.038 0.000 2.273 62 N HA 0.238 4.975 4.740 -0.005 0.000 0.231 62 N C -0.260 175.288 175.510 0.063 0.000 1.134 62 N CA -0.081 53.015 53.050 0.077 0.000 0.856 62 N CB 0.152 38.694 38.487 0.092 0.000 1.068 62 N HN 0.137 nan 8.380 nan 0.000 0.510 63 I N 0.456 121.049 120.570 0.039 0.000 2.466 63 I HA 0.188 4.355 4.170 -0.005 0.000 0.289 63 I C -0.141 175.968 176.117 -0.012 0.000 1.026 63 I CA -1.151 60.168 61.300 0.033 0.000 1.078 63 I CB 2.174 40.175 38.000 0.000 0.000 1.249 63 I HN -0.172 nan 8.210 nan 0.000 0.429 64 V N 6.907 126.829 119.914 0.013 0.000 2.644 64 V HA -0.080 4.037 4.120 -0.005 0.000 0.305 64 V C 0.483 176.607 176.094 0.050 0.000 1.053 64 V CA 0.522 62.823 62.300 0.002 0.000 1.186 64 V CB 0.682 32.469 31.823 -0.060 0.000 0.895 64 V HN 0.729 nan 8.190 nan 0.000 0.490 65 K N 5.916 126.370 120.400 0.090 0.000 2.276 65 K HA 0.338 4.655 4.320 -0.005 0.000 0.285 65 K C -0.710 176.007 176.600 0.195 0.000 1.062 65 K CA -0.748 55.596 56.287 0.094 0.000 0.918 65 K CB 0.908 33.430 32.500 0.037 0.000 1.055 65 K HN 0.618 nan 8.250 nan 0.000 0.477 66 L N 6.441 127.713 121.223 0.081 0.000 2.281 66 L HA 0.180 4.517 4.340 -0.005 0.000 0.285 66 L C 0.170 176.956 176.870 -0.139 0.000 1.074 66 L CA 0.323 55.072 54.840 -0.152 0.000 0.817 66 L CB 0.803 42.740 42.059 -0.203 0.000 1.168 66 L HN 0.833 nan 8.230 nan 0.000 0.434 67 L N 2.726 123.847 121.223 -0.171 0.000 2.316 67 L HA 0.367 4.705 4.340 -0.005 0.000 0.207 67 L C 0.045 176.869 176.870 -0.077 0.000 1.070 67 L CA 0.235 55.030 54.840 -0.076 0.000 0.820 67 L CB 0.032 42.081 42.059 -0.017 0.000 0.992 67 L HN 0.619 nan 8.230 nan 0.000 0.466 68 D N -1.791 118.529 120.400 -0.133 0.000 2.622 68 D HA 0.407 5.044 4.640 -0.005 0.000 0.255 68 D C -1.521 174.690 176.300 -0.149 0.000 1.246 68 D CA -0.199 53.749 54.000 -0.086 0.000 0.795 68 D CB 2.846 43.642 40.800 -0.007 0.000 1.369 68 D HN -0.337 nan 8.370 nan 0.000 0.425 69 V N 2.343 122.194 119.914 -0.105 0.000 2.483 69 V HA 0.525 4.643 4.120 -0.005 0.000 0.297 69 V C -0.155 175.856 176.094 -0.138 0.000 1.027 69 V CA -0.588 61.612 62.300 -0.166 0.000 0.855 69 V CB 1.533 33.235 31.823 -0.203 0.000 0.995 69 V HN 0.428 nan 8.190 nan 0.000 0.424 70 I N 4.656 125.154 120.570 -0.119 0.000 2.355 70 I HA 0.455 4.623 4.170 -0.005 0.000 0.288 70 I C -0.344 175.754 176.117 -0.032 0.000 0.999 70 I CA -0.425 60.873 61.300 -0.004 0.000 1.163 70 I CB 1.178 39.209 38.000 0.052 0.000 1.316 70 I HN 0.646 nan 8.210 nan 0.000 0.454 71 H N 3.182 122.298 119.070 0.077 0.000 2.482 71 H HA 0.636 5.189 4.556 -0.005 0.000 0.344 71 H C 0.318 175.696 175.328 0.084 0.000 1.151 71 H CA -0.362 55.728 56.048 0.071 0.000 1.300 71 H CB 1.365 31.150 29.762 0.039 0.000 1.494 71 H HN 0.612 nan 8.280 nan 0.000 0.542 72 T N -2.118 112.559 114.554 0.206 0.000 2.804 72 T HA 0.214 4.562 4.350 -0.005 0.000 0.290 72 T C 1.043 175.813 174.700 0.116 0.000 1.099 72 T CA -0.992 61.196 62.100 0.146 0.000 1.011 72 T CB 1.633 70.582 68.868 0.136 0.000 1.291 72 T HN 0.663 nan 8.240 nan 0.000 0.523 73 E N 0.211 120.459 120.200 0.079 0.000 2.118 73 E HA -0.171 4.177 4.350 -0.005 0.000 0.195 73 E C 1.085 177.718 176.600 0.055 0.000 0.992 73 E CA 1.763 58.197 56.400 0.058 0.000 0.804 73 E CB -0.095 29.630 29.700 0.042 0.000 0.741 73 E HN 0.663 nan 8.360 nan 0.000 0.458 74 N N -1.105 117.629 118.700 0.056 0.000 2.210 74 N HA 0.129 4.866 4.740 -0.005 0.000 0.203 74 N C -0.867 174.658 175.510 0.025 0.000 1.175 74 N CA 0.040 53.114 53.050 0.039 0.000 0.894 74 N CB 1.008 39.517 38.487 0.036 0.000 1.041 74 N HN -0.151 nan 8.380 nan 0.000 0.506 75 K N 0.455 120.876 120.400 0.034 0.000 2.498 75 K HA 0.427 4.744 4.320 -0.005 0.000 0.254 75 K C -1.774 174.804 176.600 -0.037 0.000 0.933 75 K CA -0.763 55.501 56.287 -0.038 0.000 0.806 75 K CB 2.518 34.988 32.500 -0.049 0.000 1.301 75 K HN -0.187 nan 8.250 nan 0.000 0.432 76 L N 2.880 124.016 121.223 -0.146 0.000 2.322 76 L HA 0.455 4.793 4.340 -0.005 0.000 0.281 76 L C -1.581 175.139 176.870 -0.250 0.000 1.014 76 L CA -0.347 54.409 54.840 -0.140 0.000 0.815 76 L CB 0.831 42.813 42.059 -0.127 0.000 1.247 76 L HN 0.510 nan 8.230 nan 0.000 0.421 77 Y N 4.792 125.026 120.300 -0.109 0.000 2.328 77 Y HA 0.492 5.040 4.550 -0.004 0.000 0.336 77 Y C -0.386 175.414 175.900 -0.168 0.000 0.960 77 Y CA -0.684 57.356 58.100 -0.100 0.000 1.134 77 Y CB 1.425 39.818 38.460 -0.111 0.000 1.166 77 Y HN 0.294 nan 8.280 nan 0.000 0.464 78 L N 4.988 126.186 121.223 -0.041 0.000 2.276 78 L HA 0.431 4.769 4.340 -0.005 0.000 0.286 78 L C -0.562 176.130 176.870 -0.297 0.000 1.061 78 L CA -0.962 53.724 54.840 -0.257 0.000 0.807 78 L CB 0.795 42.657 42.059 -0.328 0.000 1.177 78 L HN 0.324 nan 8.230 nan 0.000 0.429 79 V N 4.231 123.912 119.914 -0.388 0.000 2.364 79 V HA 0.357 4.474 4.120 -0.005 0.000 0.272 79 V C -0.158 175.710 176.094 -0.376 0.000 1.036 79 V CA -0.227 61.899 62.300 -0.291 0.000 0.880 79 V CB 0.789 32.487 31.823 -0.208 0.000 0.991 79 V HN 0.373 nan 8.190 nan 0.000 0.460 80 F N 2.237 122.188 119.950 0.001 0.000 2.523 80 F HA 0.461 4.986 4.527 -0.004 0.000 0.329 80 F C 0.801 176.633 175.800 0.054 0.000 1.061 80 F CA -1.203 56.809 58.000 0.020 0.000 0.967 80 F CB 1.274 40.288 39.000 0.023 0.000 1.218 80 F HN 0.634 nan 8.300 nan 0.000 0.480 81 E N 1.131 121.490 120.200 0.265 0.000 2.481 81 E HA -0.016 4.331 4.350 -0.005 0.000 0.263 81 E C -1.055 175.678 176.600 0.221 0.000 0.992 81 E CA -0.180 56.338 56.400 0.196 0.000 0.938 81 E CB 0.455 30.227 29.700 0.119 0.000 0.933 81 E HN 0.456 nan 8.360 nan 0.000 0.453 82 F N 3.583 123.584 119.950 0.085 0.000 2.410 82 F HA 0.380 4.904 4.527 -0.004 0.000 0.348 82 F C -1.168 174.660 175.800 0.047 0.000 1.106 82 F CA -0.669 57.370 58.000 0.066 0.000 1.163 82 F CB 0.541 39.581 39.000 0.068 0.000 1.129 82 F HN 0.398 nan 8.300 nan 0.000 0.516 83 L N 6.027 126.743 121.223 -0.845 0.000 2.362 83 L HA 0.290 4.628 4.340 -0.005 0.000 0.271 83 L C 0.913 177.205 176.870 -0.963 0.000 1.002 83 L CA -0.651 53.787 54.840 -0.671 0.000 0.818 83 L CB 1.639 43.498 42.059 -0.334 0.000 1.298 83 L HN 0.751 nan 8.230 nan 0.000 0.420 84 H N 1.535 120.277 119.070 -0.546 0.000 2.289 84 H HA -0.135 4.418 4.556 -0.005 0.000 0.296 84 H C 0.279 175.478 175.328 -0.216 0.000 1.091 84 H CA 2.334 58.209 56.048 -0.289 0.000 1.274 84 H CB 0.421 30.135 29.762 -0.081 0.000 1.364 84 H HN 0.665 nan 8.280 nan 0.000 0.490 85 Q N -0.413 119.257 119.800 -0.217 0.000 2.814 85 Q HA 0.246 4.584 4.340 -0.005 0.000 0.322 85 Q C -1.583 174.334 176.000 -0.139 0.000 0.861 85 Q CA -0.687 55.000 55.803 -0.193 0.000 0.773 85 Q CB 1.612 30.281 28.738 -0.115 0.000 1.423 85 Q HN 0.355 nan 8.270 nan 0.000 0.495 86 D N -0.270 120.075 120.400 -0.091 0.000 2.268 86 D HA 0.253 4.891 4.640 -0.005 0.000 0.249 86 D C 0.494 176.786 176.300 -0.013 0.000 1.008 86 D CA -0.845 53.105 54.000 -0.083 0.000 0.939 86 D CB 1.213 41.965 40.800 -0.079 0.000 1.170 86 D HN 0.487 nan 8.370 nan 0.000 0.468 87 L N 0.605 121.806 121.223 -0.037 0.000 2.131 87 L HA -0.097 4.240 4.340 -0.005 0.000 0.210 87 L C 1.962 178.913 176.870 0.136 0.000 1.092 87 L CA 1.716 56.587 54.840 0.052 0.000 0.759 87 L CB -0.689 41.359 42.059 -0.019 0.000 0.903 87 L HN 0.489 nan 8.230 nan 0.000 0.435 88 K N 0.232 120.673 120.400 0.068 0.000 2.026 88 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 88 K C 2.097 178.751 176.600 0.089 0.000 1.048 88 K CA 1.615 57.950 56.287 0.080 0.000 0.929 88 K CB -0.121 32.407 32.500 0.046 0.000 0.713 88 K HN 0.393 nan 8.250 nan 0.000 0.439 89 K N -0.697 119.750 120.400 0.079 0.000 2.148 89 K HA -0.131 4.186 4.320 -0.005 0.000 0.204 89 K C 2.118 178.789 176.600 0.119 0.000 1.050 89 K CA 1.090 57.423 56.287 0.077 0.000 0.942 89 K CB -0.250 32.281 32.500 0.051 0.000 0.724 89 K HN 0.062 nan 8.250 nan 0.000 0.446 90 F N 1.750 121.711 119.950 0.018 0.000 2.113 90 F HA -0.135 4.390 4.527 -0.004 0.000 0.297 90 F C 2.066 177.897 175.800 0.051 0.000 1.103 90 F CA 1.434 59.450 58.000 0.027 0.000 1.248 90 F CB -0.125 38.901 39.000 0.043 0.000 0.999 90 F HN -0.099 nan 8.300 nan 0.000 0.475 91 M N -0.146 119.483 119.600 0.048 0.000 2.117 91 M HA -0.214 4.263 4.480 -0.005 0.000 0.262 91 M C 1.764 178.030 176.300 -0.057 0.000 1.065 91 M CA 1.757 57.041 55.300 -0.026 0.000 1.114 91 M CB -0.623 32.034 32.600 0.094 0.000 1.361 91 M HN 0.024 nan 8.290 nan 0.000 0.408 92 D N 0.682 121.077 120.400 -0.009 0.000 2.117 92 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 92 D C 1.969 178.248 176.300 -0.035 0.000 0.987 92 D CA 1.624 55.621 54.000 -0.005 0.000 0.829 92 D CB -0.188 40.626 40.800 0.022 0.000 0.961 92 D HN 0.346 nan 8.370 nan 0.000 0.460 93 A N 0.155 122.936 122.820 -0.066 0.000 2.067 93 A HA -0.065 4.253 4.320 -0.005 0.000 0.219 93 A C 2.106 179.630 177.584 -0.100 0.000 1.158 93 A CA 1.147 53.142 52.037 -0.070 0.000 0.661 93 A CB -0.061 18.900 19.000 -0.064 0.000 0.801 93 A HN 0.116 nan 8.150 nan 0.000 0.452 94 S N -0.528 115.060 115.700 -0.186 0.000 2.597 94 S HA 0.395 4.863 4.470 -0.005 0.000 0.224 94 S C 1.767 176.329 174.600 -0.063 0.000 0.955 94 S CA 0.314 58.439 58.200 -0.126 0.000 0.933 94 S CB 0.206 63.237 63.200 -0.282 0.000 0.788 94 S HN 0.716 nan 8.310 nan 0.000 0.488 95 A N 1.854 124.646 122.820 -0.048 0.000 1.948 95 A HA -0.066 4.251 4.320 -0.005 0.000 0.220 95 A C 1.886 179.457 177.584 -0.023 0.000 1.177 95 A CA 1.319 53.340 52.037 -0.027 0.000 0.636 95 A CB -0.470 18.521 19.000 -0.014 0.000 0.815 95 A HN 0.512 nan 8.150 nan 0.000 0.449 96 L N -1.038 120.172 121.223 -0.021 0.000 2.221 96 L HA -0.050 4.288 4.340 -0.005 0.000 0.202 96 L C 2.915 179.768 176.870 -0.029 0.000 1.074 96 L CA 1.549 56.377 54.840 -0.020 0.000 0.795 96 L CB -0.999 41.051 42.059 -0.014 0.000 0.960 96 L HN 0.591 nan 8.230 nan 0.000 0.458 97 T N -2.263 112.269 114.554 -0.037 0.000 2.904 97 T HA 0.235 4.582 4.350 -0.005 0.000 0.267 97 T C 1.132 175.788 174.700 -0.074 0.000 1.059 97 T CA 0.513 62.573 62.100 -0.068 0.000 1.137 97 T CB -0.241 68.559 68.868 -0.114 0.000 0.879 97 T HN 0.486 nan 8.240 nan 0.000 0.467 98 G N 0.954 109.725 108.800 -0.049 0.000 2.756 98 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.678 98 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.678 98 G C -0.806 174.089 174.900 -0.008 0.000 1.349 98 G CA -0.517 44.566 45.100 -0.027 0.000 0.847 98 G HN 0.691 nan 8.290 nan 0.000 0.548 99 I N 1.609 122.213 120.570 0.055 0.000 2.378 99 I HA 0.363 4.531 4.170 -0.005 0.000 0.291 99 I C -1.934 174.243 176.117 0.100 0.000 0.992 99 I CA -2.100 59.291 61.300 0.151 0.000 1.154 99 I CB 2.077 40.221 38.000 0.241 0.000 1.315 99 I HN 0.266 nan 8.210 nan 0.000 0.448 100 P HA 0.083 nan 4.420 nan 0.000 0.266 100 P C 0.883 178.219 177.300 0.059 0.000 1.195 100 P CA -0.150 62.974 63.100 0.040 0.000 0.768 100 P CB 0.885 32.598 31.700 0.021 0.000 0.838 101 L N 4.713 125.970 121.223 0.056 0.000 2.013 101 L HA -0.174 4.163 4.340 -0.005 0.000 0.212 101 L C -0.659 176.237 176.870 0.043 0.000 1.073 101 L CA 2.268 57.158 54.840 0.084 0.000 0.753 101 L CB -1.412 40.695 42.059 0.080 0.000 0.890 101 L HN 0.465 nan 8.230 nan 0.000 0.432 102 P HA -0.200 nan 4.420 nan 0.000 0.218 102 P C 1.542 178.803 177.300 -0.064 0.000 1.148 102 P CA 1.106 64.177 63.100 -0.049 0.000 0.822 102 P CB 0.069 31.739 31.700 -0.050 0.000 0.784 103 L N -1.025 120.153 121.223 -0.075 0.000 2.109 103 L HA -0.045 4.292 4.340 -0.005 0.000 0.207 103 L C 2.127 178.861 176.870 -0.227 0.000 1.086 103 L CA 1.530 56.233 54.840 -0.227 0.000 0.760 103 L CB -0.983 40.946 42.059 -0.218 0.000 0.910 103 L HN -0.138 nan 8.230 nan 0.000 0.437 104 I N -0.514 120.067 120.570 0.018 0.000 2.179 104 I HA -0.325 3.842 4.170 -0.005 0.000 0.242 104 I C 2.539 178.803 176.117 0.247 0.000 1.088 104 I CA 1.525 62.944 61.300 0.198 0.000 1.357 104 I CB -0.417 37.767 38.000 0.307 0.000 1.051 104 I HN 0.274 nan 8.210 nan 0.000 0.409 105 K N 0.571 121.086 120.400 0.191 0.000 2.032 105 K HA -0.229 4.088 4.320 -0.005 0.000 0.209 105 K C 2.392 179.148 176.600 0.260 0.000 1.048 105 K CA 1.916 58.309 56.287 0.176 0.000 0.927 105 K CB -0.136 32.252 32.500 -0.186 0.000 0.712 105 K HN 0.164 nan 8.250 nan 0.000 0.441 106 S N -0.540 115.231 115.700 0.119 0.000 2.368 106 S HA -0.155 4.312 4.470 -0.005 0.000 0.225 106 S C 1.944 176.719 174.600 0.292 0.000 1.030 106 S CA 0.937 59.227 58.200 0.149 0.000 0.999 106 S CB -0.379 62.833 63.200 0.020 0.000 0.844 106 S HN 0.374 nan 8.310 nan 0.000 0.459 107 Y N 1.136 121.509 120.300 0.121 0.000 2.145 107 Y HA -0.007 4.540 4.550 -0.005 0.000 0.286 107 Y C 2.354 178.305 175.900 0.085 0.000 1.145 107 Y CA 0.668 58.816 58.100 0.080 0.000 1.148 107 Y CB -1.314 37.191 38.460 0.074 0.000 0.981 107 Y HN 0.304 nan 8.280 nan 0.000 0.507 108 L N -0.882 120.525 121.223 0.306 0.000 2.046 108 L HA -0.218 4.119 4.340 -0.005 0.000 0.208 108 L C 2.271 179.218 176.870 0.129 0.000 1.077 108 L CA 1.470 56.425 54.840 0.192 0.000 0.747 108 L CB -1.130 40.994 42.059 0.109 0.000 0.896 108 L HN 0.122 nan 8.230 nan 0.000 0.432 109 F N 0.158 120.077 119.950 -0.051 0.000 2.095 109 F HA -0.269 4.255 4.527 -0.005 0.000 0.298 109 F C 2.503 178.161 175.800 -0.236 0.000 1.104 109 F CA 2.022 59.733 58.000 -0.482 0.000 1.232 109 F CB -0.352 38.396 39.000 -0.420 0.000 0.987 109 F HN 0.226 nan 8.300 nan 0.000 0.475 110 Q N -0.055 119.727 119.800 -0.031 0.000 2.079 110 Q HA -0.168 4.170 4.340 -0.005 0.000 0.200 110 Q C 2.368 178.297 176.000 -0.118 0.000 0.974 110 Q CA 1.746 57.499 55.803 -0.082 0.000 0.840 110 Q CB -0.323 28.443 28.738 0.047 0.000 0.898 110 Q HN 0.455 nan 8.270 nan 0.000 0.430 111 L N 0.323 121.496 121.223 -0.084 0.000 2.079 111 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 111 L C 2.234 179.019 176.870 -0.143 0.000 1.081 111 L CA 0.974 55.751 54.840 -0.104 0.000 0.752 111 L CB -0.358 41.658 42.059 -0.071 0.000 0.896 111 L HN 0.253 nan 8.230 nan 0.000 0.433 112 L N -1.085 120.029 121.223 -0.181 0.000 2.141 112 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 112 L C 2.653 179.376 176.870 -0.245 0.000 1.094 112 L CA 1.041 55.761 54.840 -0.199 0.000 0.763 112 L CB -0.403 41.525 42.059 -0.218 0.000 0.908 112 L HN 0.314 nan 8.230 nan 0.000 0.437 113 Q N -0.245 119.362 119.800 -0.322 0.000 2.046 113 Q HA -0.141 4.196 4.340 -0.005 0.000 0.200 113 Q C 2.347 178.159 176.000 -0.314 0.000 0.975 113 Q CA 1.504 57.146 55.803 -0.268 0.000 0.836 113 Q CB -0.426 28.182 28.738 -0.216 0.000 0.896 113 Q HN 0.589 nan 8.270 nan 0.000 0.428 114 G N 0.957 109.600 108.800 -0.262 0.000 2.440 114 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.218 114 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.218 114 G C 1.354 176.142 174.900 -0.187 0.000 1.154 114 G CA 0.703 45.629 45.100 -0.290 0.000 0.767 114 G HN 0.225 nan 8.290 nan 0.000 0.552 115 L N 1.052 122.162 121.223 -0.188 0.000 2.072 115 L HA 0.322 4.660 4.340 -0.005 0.000 0.205 115 L C 3.061 179.740 176.870 -0.318 0.000 1.079 115 L CA 1.861 56.546 54.840 -0.258 0.000 0.752 115 L CB -0.610 41.294 42.059 -0.259 0.000 0.906 115 L HN 0.215 nan 8.230 nan 0.000 0.436 116 A N -1.068 121.648 122.820 -0.174 0.000 1.972 116 A HA -0.266 4.051 4.320 -0.005 0.000 0.219 116 A C 2.257 179.853 177.584 0.019 0.000 1.169 116 A CA 1.828 53.832 52.037 -0.055 0.000 0.635 116 A CB -1.119 17.864 19.000 -0.028 0.000 0.810 116 A HN 0.519 nan 8.150 nan 0.000 0.446 117 F N 0.178 120.023 119.950 -0.176 0.000 2.134 117 F HA -0.224 4.301 4.527 -0.004 0.000 0.299 117 F C 2.522 178.380 175.800 0.097 0.000 1.097 117 F CA 1.667 59.617 58.000 -0.084 0.000 1.264 117 F CB -0.471 38.262 39.000 -0.444 0.000 1.001 117 F HN 0.313 nan 8.300 nan 0.000 0.479 118 C N 0.034 119.434 119.300 0.167 0.000 2.413 118 C HA -0.234 4.224 4.460 -0.005 0.000 0.277 118 C C 2.734 177.887 174.990 0.272 0.000 1.228 118 C CA 1.364 60.507 59.018 0.208 0.000 1.731 118 C CB -1.534 26.323 27.740 0.196 0.000 2.042 118 C HN 0.507 nan 8.230 nan 0.000 0.468 119 H N 0.343 119.532 119.070 0.198 0.000 2.423 119 H HA -0.035 4.518 4.556 -0.004 0.000 0.297 119 H C 2.465 177.872 175.328 0.132 0.000 1.075 119 H CA 1.516 57.717 56.048 0.255 0.000 1.342 119 H CB -0.775 29.113 29.762 0.211 0.000 1.395 119 H HN 0.380 nan 8.280 nan 0.000 0.530 120 S N -0.014 115.758 115.700 0.120 0.000 2.447 120 S HA -0.110 4.357 4.470 -0.005 0.000 0.233 120 S C 0.693 175.042 174.600 -0.418 0.000 1.006 120 S CA 0.847 58.964 58.200 -0.138 0.000 0.957 120 S CB -0.128 62.934 63.200 -0.230 0.000 0.773 120 S HN 0.599 nan 8.310 nan 0.000 0.507 121 H N 0.393 119.338 119.070 -0.208 0.000 2.469 121 H HA 0.293 4.846 4.556 -0.004 0.000 0.286 121 H C 0.347 175.534 175.328 -0.235 0.000 1.106 121 H CA -0.313 55.589 56.048 -0.243 0.000 1.055 121 H CB 0.066 29.643 29.762 -0.309 0.000 1.618 121 H HN 0.216 nan 8.280 nan 0.000 0.559 122 R N -1.576 118.745 120.500 -0.298 0.000 3.516 122 R HA -0.154 4.184 4.340 -0.005 0.000 0.271 122 R C -1.562 174.372 176.300 -0.610 0.000 1.098 122 R CA 0.498 56.030 56.100 -0.946 0.000 0.732 122 R CB -3.259 26.457 30.300 -0.974 0.000 1.152 122 R HN 0.143 nan 8.270 nan 0.000 0.455 123 V N 1.433 121.384 119.914 0.062 0.000 2.409 123 V HA 0.439 4.556 4.120 -0.005 0.000 0.291 123 V C 0.614 177.058 176.094 0.584 0.000 1.020 123 V CA -0.847 61.634 62.300 0.302 0.000 0.848 123 V CB 1.687 33.674 31.823 0.273 0.000 0.990 123 V HN 0.314 nan 8.190 nan 0.000 0.430 124 L N 4.406 125.942 121.223 0.522 0.000 2.292 124 L HA 0.425 4.762 4.340 -0.005 0.000 0.284 124 L C 1.440 178.460 176.870 0.251 0.000 1.065 124 L CA -0.509 54.565 54.840 0.391 0.000 0.806 124 L CB 0.895 43.106 42.059 0.253 0.000 1.175 124 L HN 0.745 nan 8.230 nan 0.000 0.431 125 H N 4.692 123.826 119.070 0.106 0.000 2.294 125 H HA 0.022 4.575 4.556 -0.005 0.000 0.306 125 H C 0.722 175.988 175.328 -0.103 0.000 1.065 125 H CA 1.389 57.349 56.048 -0.145 0.000 1.343 125 H CB 0.533 30.108 29.762 -0.312 0.000 1.396 125 H HN 0.614 nan 8.280 nan 0.000 0.506 126 R N -0.204 120.392 120.500 0.160 0.000 3.963 126 R HA -0.176 4.161 4.340 -0.005 0.000 0.394 126 R C -0.679 175.663 176.300 0.070 0.000 1.131 126 R CA 1.035 57.184 56.100 0.083 0.000 1.059 126 R CB -1.728 28.598 30.300 0.042 0.000 1.614 126 R HN 0.344 nan 8.270 nan 0.000 0.546 127 D N 0.208 120.743 120.400 0.224 0.000 3.216 127 D HA 0.196 4.833 4.640 -0.005 0.000 0.348 127 D C -0.670 175.694 176.300 0.108 0.000 1.407 127 D CA -0.226 53.850 54.000 0.127 0.000 0.744 127 D CB 0.361 41.172 40.800 0.018 0.000 1.264 127 D HN 0.123 nan 8.370 nan 0.000 0.543 128 L N 2.254 123.464 121.223 -0.021 0.000 2.454 128 L HA 0.255 4.593 4.340 -0.005 0.000 0.284 128 L C 0.580 177.249 176.870 -0.334 0.000 1.139 128 L CA 0.253 54.940 54.840 -0.256 0.000 0.911 128 L CB -0.192 41.722 42.059 -0.241 0.000 1.262 128 L HN 0.045 nan 8.230 nan 0.000 0.453 129 K N 2.515 122.660 120.400 -0.425 0.000 2.443 129 K HA 0.583 4.901 4.320 -0.005 0.000 0.251 129 K C -2.542 173.811 176.600 -0.411 0.000 0.972 129 K CA -1.974 53.861 56.287 -0.755 0.000 0.833 129 K CB 1.763 33.891 32.500 -0.620 0.000 1.317 129 K HN -0.173 nan 8.250 nan 0.000 0.441 130 P HA -0.223 nan 4.420 nan 0.000 0.219 130 P C 0.796 178.034 177.300 -0.103 0.000 1.146 130 P CA 1.213 64.236 63.100 -0.129 0.000 0.808 130 P CB 0.099 31.798 31.700 -0.002 0.000 0.779 131 Q N -1.235 118.504 119.800 -0.103 0.000 2.436 131 Q HA -0.033 4.304 4.340 -0.005 0.000 0.209 131 Q C 0.768 176.711 176.000 -0.095 0.000 0.965 131 Q CA 1.067 56.822 55.803 -0.079 0.000 0.910 131 Q CB -1.067 27.635 28.738 -0.059 0.000 0.980 131 Q HN 0.294 nan 8.270 nan 0.000 0.491 132 N N 0.479 119.107 118.700 -0.121 0.000 2.322 132 N HA 0.218 4.955 4.740 -0.005 0.000 0.194 132 N C -0.406 175.018 175.510 -0.143 0.000 1.126 132 N CA 0.160 53.144 53.050 -0.110 0.000 0.845 132 N CB 0.565 39.006 38.487 -0.077 0.000 0.976 132 N HN 0.239 nan 8.380 nan 0.000 0.475 133 L N 1.248 122.375 121.223 -0.159 0.000 2.305 133 L HA 0.502 4.839 4.340 -0.005 0.000 0.284 133 L C -0.522 176.236 176.870 -0.187 0.000 1.013 133 L CA -0.542 54.189 54.840 -0.182 0.000 0.819 133 L CB 1.672 43.615 42.059 -0.194 0.000 1.227 133 L HN -0.257 nan 8.230 nan 0.000 0.417 134 L N 5.176 126.279 121.223 -0.201 0.000 2.346 134 L HA 0.667 5.004 4.340 -0.005 0.000 0.276 134 L C -0.293 176.426 176.870 -0.251 0.000 1.006 134 L CA -0.736 53.977 54.840 -0.212 0.000 0.817 134 L CB 2.135 44.074 42.059 -0.201 0.000 1.272 134 L HN 0.559 nan 8.230 nan 0.000 0.421 135 I N -0.317 120.102 120.570 -0.252 0.000 2.646 135 I HA 0.631 4.798 4.170 -0.005 0.000 0.299 135 I C -0.789 175.233 176.117 -0.158 0.000 1.036 135 I CA -0.678 60.461 61.300 -0.268 0.000 1.074 135 I CB 2.034 39.801 38.000 -0.388 0.000 1.258 135 I HN 0.617 nan 8.210 nan 0.000 0.430 136 N N 1.502 120.130 118.700 -0.119 0.000 2.671 136 N HA 0.333 5.070 4.740 -0.005 0.000 0.303 136 N C 0.631 176.095 175.510 -0.075 0.000 1.277 136 N CA -0.169 52.841 53.050 -0.067 0.000 0.933 136 N CB 0.500 38.957 38.487 -0.051 0.000 1.190 136 N HN 0.745 nan 8.380 nan 0.000 0.600 137 T N -3.890 110.615 114.554 -0.081 0.000 3.113 137 T HA 0.101 4.448 4.350 -0.005 0.000 0.256 137 T C 0.496 175.162 174.700 -0.056 0.000 1.131 137 T CA 0.647 62.680 62.100 -0.112 0.000 1.074 137 T CB -0.383 68.404 68.868 -0.135 0.000 0.944 137 T HN 0.619 nan 8.240 nan 0.000 0.516 138 E N 0.468 120.649 120.200 -0.032 0.000 2.481 138 E HA 0.356 4.703 4.350 -0.005 0.000 0.198 138 E C 1.417 178.018 176.600 0.002 0.000 1.027 138 E CA 0.169 56.560 56.400 -0.014 0.000 0.900 138 E CB 0.401 30.095 29.700 -0.009 0.000 0.993 138 E HN 0.640 nan 8.360 nan 0.000 0.482 139 G N 1.307 110.119 108.800 0.020 0.000 2.184 139 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.206 139 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.206 139 G C 0.333 175.329 174.900 0.160 0.000 0.995 139 G CA -0.118 45.030 45.100 0.079 0.000 0.651 139 G HN 0.404 nan 8.290 nan 0.000 0.511 140 A N -0.124 122.735 122.820 0.065 0.000 2.322 140 A HA 0.835 5.152 4.320 -0.005 0.000 0.269 140 A C -0.044 177.493 177.584 -0.079 0.000 1.094 140 A CA 0.181 52.230 52.037 0.019 0.000 0.807 140 A CB 0.908 19.892 19.000 -0.027 0.000 1.047 140 A HN 1.383 nan 8.150 nan 0.000 0.487 141 I N 0.437 120.923 120.570 -0.140 0.000 2.647 141 I HA 0.552 4.719 4.170 -0.005 0.000 0.295 141 I C -0.979 175.036 176.117 -0.171 0.000 1.078 141 I CA -0.610 60.512 61.300 -0.297 0.000 1.048 141 I CB 1.840 39.492 38.000 -0.581 0.000 1.239 141 I HN 0.687 nan 8.210 nan 0.000 0.421 142 K N 7.484 127.785 120.400 -0.166 0.000 2.464 142 K HA 0.507 4.825 4.320 -0.005 0.000 0.253 142 K C -1.442 175.107 176.600 -0.086 0.000 0.933 142 K CA -0.826 55.404 56.287 -0.095 0.000 0.801 142 K CB 2.488 34.942 32.500 -0.076 0.000 1.271 142 K HN 0.512 nan 8.250 nan 0.000 0.430 143 L N 2.274 123.483 121.223 -0.024 0.000 2.410 143 L HA 0.384 4.721 4.340 -0.005 0.000 0.273 143 L C 0.282 177.261 176.870 0.180 0.000 1.152 143 L CA -0.043 54.797 54.840 -0.001 0.000 0.855 143 L CB 0.626 42.715 42.059 0.049 0.000 1.129 143 L HN 0.779 nan 8.230 nan 0.000 0.463 144 A N 2.071 124.956 122.820 0.108 0.000 2.524 144 A HA 0.549 4.866 4.320 -0.005 0.000 0.286 144 A C -0.611 177.077 177.584 0.173 0.000 1.203 144 A CA -0.448 51.674 52.037 0.142 0.000 0.736 144 A CB 1.249 20.196 19.000 -0.087 0.000 1.322 144 A HN 0.729 nan 8.150 nan 0.000 0.424 145 D N -1.389 119.059 120.400 0.080 0.000 3.508 145 D HA -0.147 4.490 4.640 -0.005 0.000 0.232 145 D C -0.816 175.438 176.300 -0.077 0.000 1.131 145 D CA 0.649 54.648 54.000 -0.002 0.000 1.040 145 D CB -0.963 39.812 40.800 -0.041 0.000 0.879 145 D HN 0.415 nan 8.370 nan 0.000 0.407 146 F N 0.479 120.312 119.950 -0.195 0.000 2.660 146 F HA 0.332 4.857 4.527 -0.004 0.000 0.297 146 F C 2.230 177.889 175.800 -0.236 0.000 1.132 146 F CA 0.230 58.071 58.000 -0.264 0.000 1.372 146 F CB 0.424 39.353 39.000 -0.118 0.000 1.003 146 F HN 0.355 nan 8.300 nan 0.000 0.524 147 G N -0.198 108.511 108.800 -0.152 0.000 2.432 147 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.219 147 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.219 147 G C 1.396 176.206 174.900 -0.150 0.000 1.135 147 G CA 0.658 45.632 45.100 -0.211 0.000 0.767 147 G HN 0.206 nan 8.290 nan 0.000 0.550 148 L N 0.652 121.766 121.223 -0.182 0.000 2.667 148 L HA 0.518 4.855 4.340 -0.005 0.000 0.232 148 L C 1.564 178.351 176.870 -0.139 0.000 1.138 148 L CA -0.979 53.781 54.840 -0.132 0.000 0.921 148 L CB -0.484 41.504 42.059 -0.117 0.000 1.180 148 L HN 0.214 nan 8.230 nan 0.000 0.487 149 A N 0.924 123.646 122.820 -0.163 0.000 2.313 149 A HA 0.623 4.940 4.320 -0.005 0.000 0.261 149 A C 0.456 178.039 177.584 -0.003 0.000 1.090 149 A CA -0.214 51.772 52.037 -0.085 0.000 0.807 149 A CB 0.396 19.411 19.000 0.026 0.000 1.055 149 A HN 0.441 nan 8.150 nan 0.000 0.492 150 R N -0.592 119.926 120.500 0.030 0.000 2.680 150 R HA 0.672 5.009 4.340 -0.005 0.000 0.269 150 R C -0.824 175.490 176.300 0.023 0.000 1.026 150 R CA -0.122 55.971 56.100 -0.012 0.000 0.889 150 R CB 1.357 31.586 30.300 -0.119 0.000 1.241 150 R HN 1.033 nan 8.270 nan 0.000 0.463 151 A N 2.959 125.763 122.820 -0.028 0.000 2.396 151 A HA 0.475 4.793 4.320 -0.005 0.000 0.279 151 A C -0.371 177.162 177.584 -0.085 0.000 1.165 151 A CA -0.596 51.402 52.037 -0.065 0.000 0.824 151 A CB -0.515 18.443 19.000 -0.070 0.000 1.100 151 A HN 0.569 nan 8.150 nan 0.000 0.516 152 F N 1.893 121.790 119.950 -0.089 0.000 2.411 152 F HA 0.841 5.365 4.527 -0.004 0.000 0.324 152 F C 0.573 176.399 175.800 0.043 0.000 1.086 152 F CA -0.811 57.150 58.000 -0.065 0.000 1.028 152 F CB 0.695 39.697 39.000 0.004 0.000 1.284 152 F HN 0.582 nan 8.300 nan 0.000 0.501 153 G N -0.169 108.862 108.800 0.384 0.000 2.509 153 G HA2 0.586 4.543 3.960 -0.005 0.000 0.328 153 G HA3 0.586 4.543 3.960 -0.005 0.000 0.328 153 G C -1.895 173.176 174.900 0.285 0.000 1.194 153 G CA -1.049 44.177 45.100 0.210 0.000 0.967 153 G HN 0.681 nan 8.290 nan 0.000 0.488 154 V N 2.607 122.603 119.914 0.136 0.000 2.376 154 V HA 0.387 4.505 4.120 -0.005 0.000 0.287 154 V C -1.479 174.631 176.094 0.027 0.000 1.015 154 V CA -1.015 61.347 62.300 0.104 0.000 0.834 154 V CB 0.965 32.837 31.823 0.082 0.000 1.001 154 V HN 0.805 nan 8.190 nan 0.000 0.428 155 P HA 0.423 nan 4.420 nan 0.000 0.276 155 P C -0.234 177.029 177.300 -0.061 0.000 1.252 155 P CA -0.332 62.733 63.100 -0.059 0.000 0.802 155 P CB 1.042 32.648 31.700 -0.157 0.000 1.035 156 V N -0.928 118.918 119.914 -0.113 0.000 2.872 156 V HA 0.197 4.315 4.120 -0.005 0.000 0.307 156 V C 0.662 176.551 176.094 -0.341 0.000 1.072 156 V CA -0.375 61.846 62.300 -0.131 0.000 1.148 156 V CB -0.177 31.526 31.823 -0.200 0.000 0.954 156 V HN 0.435 nan 8.190 nan 0.000 0.490 157 R N 1.721 121.960 120.500 -0.435 0.000 2.549 157 R HA 0.418 4.756 4.340 -0.005 0.000 0.259 157 R C 0.141 176.046 176.300 -0.658 0.000 1.095 157 R CA -0.596 55.280 56.100 -0.373 0.000 1.148 157 R CB 0.810 30.983 30.300 -0.212 0.000 1.181 157 R HN 0.865 nan 8.270 nan 0.000 0.571 158 T N 2.182 116.579 114.554 -0.261 0.000 2.867 158 T HA 0.105 4.452 4.350 -0.005 0.000 0.297 158 T C -0.597 173.882 174.700 -0.370 0.000 0.989 158 T CA 0.652 62.547 62.100 -0.340 0.000 1.159 158 T CB -0.095 68.643 68.868 -0.216 0.000 0.928 158 T HN 0.196 nan 8.240 nan 0.000 0.538 162 E N 2.323 122.485 120.200 -0.063 0.000 1.973 162 E HA -0.114 4.234 4.350 -0.005 0.000 0.233 162 E C 0.861 177.310 176.600 -0.251 0.000 0.960 162 E CA 2.677 58.991 56.400 -0.143 0.000 0.884 162 E CB -0.663 29.033 29.700 -0.006 0.000 0.817 162 E HN 0.537 nan 8.360 nan 0.000 0.570 163 V N -3.147 116.691 119.914 -0.127 0.000 3.727 163 V HA -0.201 3.916 4.120 -0.005 0.000 0.527 163 V C -0.440 175.568 176.094 -0.145 0.000 0.682 163 V CA -0.328 61.895 62.300 -0.129 0.000 2.082 163 V CB -1.488 30.266 31.823 -0.116 0.000 2.487 163 V HN 0.877 nan 8.190 nan 0.000 0.516 164 V N 3.006 122.880 119.914 -0.066 0.000 3.436 164 V HA -0.136 3.981 4.120 -0.005 0.000 0.491 164 V C 0.776 176.885 176.094 0.024 0.000 0.682 164 V CA 0.795 63.093 62.300 -0.003 0.000 2.037 164 V CB -1.654 30.175 31.823 0.011 0.000 2.477 164 V HN 2.059 nan 8.190 nan 0.000 0.505 165 T N 6.375 120.971 114.554 0.069 0.000 2.933 165 T HA 0.168 4.515 4.350 -0.005 0.000 0.306 165 T C 1.159 175.941 174.700 0.136 0.000 1.045 165 T CA 0.406 62.550 62.100 0.073 0.000 1.143 165 T CB 0.735 69.657 68.868 0.089 0.000 1.003 165 T HN 0.982 nan 8.240 nan 0.000 0.540 166 L N 3.041 124.292 121.223 0.047 0.000 2.034 166 L HA -0.147 4.190 4.340 -0.005 0.000 0.217 166 L C 1.828 178.845 176.870 0.244 0.000 1.077 166 L CA 2.038 56.938 54.840 0.101 0.000 0.769 166 L CB -0.754 41.356 42.059 0.085 0.000 0.890 166 L HN 0.770 nan 8.230 nan 0.000 0.435 167 W N -1.309 119.982 121.300 -0.014 0.000 2.525 167 W HA -0.115 4.542 4.660 -0.004 0.000 0.259 167 W C 1.709 178.016 176.519 -0.352 0.000 1.253 167 W CA 0.588 57.797 57.345 -0.227 0.000 1.262 167 W CB -1.028 28.160 29.460 -0.453 0.000 1.122 167 W HN 0.307 nan 8.180 nan 0.000 0.607 168 Y N -1.004 119.527 120.300 0.384 0.000 2.584 168 Y HA 0.276 4.823 4.550 -0.004 0.000 0.254 168 Y C 1.111 177.237 175.900 0.378 0.000 1.177 168 Y CA -0.669 57.651 58.100 0.365 0.000 1.216 168 Y CB -0.212 38.391 38.460 0.238 0.000 1.172 168 Y HN -0.347 nan 8.280 nan 0.000 0.529 169 R N 1.893 122.585 120.500 0.322 0.000 2.234 169 R HA 0.602 4.939 4.340 -0.005 0.000 0.324 169 R C 0.093 176.276 176.300 -0.194 0.000 1.054 169 R CA -0.313 55.833 56.100 0.076 0.000 0.912 169 R CB 0.506 30.799 30.300 -0.011 0.000 1.030 169 R HN 0.223 nan 8.270 nan 0.000 0.455 170 A N 6.255 128.811 122.820 -0.440 0.000 2.425 170 A HA 0.208 4.525 4.320 -0.005 0.000 0.242 170 A C -1.548 175.577 177.584 -0.764 0.000 1.077 170 A CA -1.264 50.121 52.037 -1.086 0.000 0.781 170 A CB 0.119 18.785 19.000 -0.557 0.000 1.020 170 A HN 0.719 nan 8.150 nan 0.000 0.494 171 P HA -0.215 nan 4.420 nan 0.000 0.218 171 P C 1.087 178.252 177.300 -0.224 0.000 1.148 171 P CA 1.606 64.442 63.100 -0.441 0.000 0.822 171 P CB 0.011 31.527 31.700 -0.306 0.000 0.784 172 E N 0.544 120.630 120.200 -0.190 0.000 2.204 172 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 172 E C 2.028 178.607 176.600 -0.035 0.000 0.990 172 E CA 1.043 57.408 56.400 -0.059 0.000 0.821 172 E CB -1.129 28.574 29.700 0.006 0.000 0.750 172 E HN 0.313 nan 8.360 nan 0.000 0.477 173 I N 0.907 121.401 120.570 -0.127 0.000 2.333 173 I HA -0.183 3.984 4.170 -0.005 0.000 0.246 173 I C 2.698 178.801 176.117 -0.024 0.000 1.106 173 I CA 0.578 61.805 61.300 -0.122 0.000 1.411 173 I CB -0.247 37.559 38.000 -0.323 0.000 1.082 173 I HN -0.013 nan 8.210 nan 0.000 0.420 174 L N 0.355 121.520 121.223 -0.096 0.000 2.042 174 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 174 L C 2.284 179.151 176.870 -0.006 0.000 1.076 174 L CA 1.475 56.279 54.840 -0.060 0.000 0.749 174 L CB -0.405 41.563 42.059 -0.151 0.000 0.893 174 L HN 0.281 nan 8.230 nan 0.000 0.432 175 L N -0.633 120.581 121.223 -0.015 0.000 2.554 175 L HA 0.139 4.476 4.340 -0.005 0.000 0.226 175 L C 1.279 178.158 176.870 0.014 0.000 1.137 175 L CA 0.441 55.284 54.840 0.005 0.000 0.863 175 L CB -0.404 41.663 42.059 0.013 0.000 0.985 175 L HN 0.428 nan 8.230 nan 0.000 0.451 176 G N -0.114 108.720 108.800 0.056 0.000 2.225 176 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.264 176 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.264 176 G C 0.253 175.162 174.900 0.016 0.000 1.060 176 G CA -0.089 45.037 45.100 0.043 0.000 0.833 176 G HN 0.304 nan 8.290 nan 0.000 0.498 177 C N -0.242 119.084 119.300 0.043 0.000 2.665 177 C HA 0.226 4.684 4.460 -0.005 0.000 0.416 177 C C 2.300 177.272 174.990 -0.030 0.000 1.305 177 C CA 0.566 59.592 59.018 0.012 0.000 1.903 177 C CB 0.992 28.762 27.740 0.050 0.000 2.704 177 C HN 0.745 nan 8.230 nan 0.000 0.629 178 K N 0.790 121.087 120.400 -0.171 0.000 2.032 178 K HA -0.140 4.177 4.320 -0.005 0.000 0.209 178 K C -0.280 176.022 176.600 -0.496 0.000 1.048 178 K CA 1.684 57.721 56.287 -0.416 0.000 0.927 178 K CB -0.036 32.057 32.500 -0.679 0.000 0.712 178 K HN 0.727 nan 8.250 nan 0.000 0.441 179 Y N -0.591 119.673 120.300 -0.059 0.000 2.468 179 Y HA 0.319 4.867 4.550 -0.005 0.000 0.342 179 Y C -0.469 175.422 175.900 -0.014 0.000 1.021 179 Y CA -1.337 56.679 58.100 -0.140 0.000 1.079 179 Y CB 1.350 39.717 38.460 -0.154 0.000 1.226 179 Y HN 0.030 nan 8.280 nan 0.000 0.460 180 Y N -1.342 119.019 120.300 0.101 0.000 2.581 180 Y HA 0.858 5.405 4.550 -0.005 0.000 0.345 180 Y C -0.550 175.354 175.900 0.007 0.000 1.036 180 Y CA -1.218 56.911 58.100 0.048 0.000 1.042 180 Y CB 1.759 40.242 38.460 0.040 0.000 1.289 180 Y HN 0.570 nan 8.280 nan 0.000 0.471 181 S N -0.722 115.071 115.700 0.155 0.000 3.144 181 S HA 0.310 4.777 4.470 -0.005 0.000 0.325 181 S C 0.936 175.461 174.600 -0.125 0.000 1.161 181 S CA -0.054 58.087 58.200 -0.098 0.000 0.920 181 S CB 0.565 63.657 63.200 -0.179 0.000 1.340 181 S HN 1.110 nan 8.310 nan 0.000 0.681 182 T N 0.596 114.930 114.554 -0.366 0.000 2.849 182 T HA -0.012 4.335 4.350 -0.005 0.000 0.270 182 T C 1.819 176.448 174.700 -0.119 0.000 1.066 182 T CA 1.592 63.394 62.100 -0.498 0.000 1.130 182 T CB -0.980 67.397 68.868 -0.819 0.000 0.864 182 T HN 0.778 nan 8.240 nan 0.000 0.481 183 A N 1.912 124.724 122.820 -0.013 0.000 2.032 183 A HA 0.004 4.322 4.320 -0.005 0.000 0.221 183 A C 2.717 180.409 177.584 0.179 0.000 1.165 183 A CA 1.894 53.996 52.037 0.108 0.000 0.645 183 A CB -1.198 17.866 19.000 0.106 0.000 0.807 183 A HN 0.897 nan 8.150 nan 0.000 0.453 184 V N -2.154 117.843 119.914 0.138 0.000 2.490 184 V HA -0.201 3.916 4.120 -0.005 0.000 0.250 184 V C 1.690 177.914 176.094 0.218 0.000 1.061 184 V CA 2.456 64.838 62.300 0.137 0.000 1.064 184 V CB -0.752 31.072 31.823 0.001 0.000 0.670 184 V HN 0.401 nan 8.190 nan 0.000 0.461 185 D N 0.341 120.877 120.400 0.228 0.000 2.183 185 D HA 0.004 4.641 4.640 -0.005 0.000 0.203 185 D C 2.213 178.656 176.300 0.237 0.000 0.969 185 D CA 1.197 55.342 54.000 0.243 0.000 0.842 185 D CB -0.013 40.985 40.800 0.329 0.000 0.957 185 D HN 0.414 nan 8.370 nan 0.000 0.484 186 I N 0.448 121.179 120.570 0.269 0.000 2.252 186 I HA -0.217 3.951 4.170 -0.005 0.000 0.245 186 I C 2.399 178.667 176.117 0.252 0.000 1.102 186 I CA 0.718 62.157 61.300 0.232 0.000 1.385 186 I CB -0.937 37.198 38.000 0.226 0.000 1.064 186 I HN 0.277 nan 8.210 nan 0.000 0.414 187 W N 2.193 123.576 121.300 0.138 0.000 2.318 187 W HA -0.274 4.384 4.660 -0.005 0.000 0.313 187 W C 2.587 179.216 176.519 0.182 0.000 1.221 187 W CA 2.101 59.537 57.345 0.151 0.000 1.266 187 W CB -0.328 29.209 29.460 0.128 0.000 1.150 187 W HN 0.111 nan 8.180 nan 0.000 0.496 188 S N 1.286 117.225 115.700 0.398 0.000 2.359 188 S HA -0.210 4.258 4.470 -0.005 0.000 0.224 188 S C 1.951 176.664 174.600 0.189 0.000 1.035 188 S CA 1.666 60.064 58.200 0.331 0.000 1.018 188 S CB -0.863 62.492 63.200 0.258 0.000 0.876 188 S HN 0.267 nan 8.310 nan 0.000 0.448 189 L N 0.975 122.271 121.223 0.122 0.000 2.131 189 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 189 L C 2.705 179.642 176.870 0.112 0.000 1.092 189 L CA 1.117 56.009 54.840 0.087 0.000 0.759 189 L CB -1.239 40.854 42.059 0.057 0.000 0.903 189 L HN 0.442 nan 8.230 nan 0.000 0.435 190 G N -0.566 108.270 108.800 0.060 0.000 2.421 190 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.216 190 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.216 190 G C 1.620 176.493 174.900 -0.045 0.000 1.171 190 G CA 0.939 46.042 45.100 0.005 0.000 0.775 190 G HN 0.403 nan 8.290 nan 0.000 0.543 191 C N 0.222 119.467 119.300 -0.092 0.000 2.425 191 C HA 0.075 4.532 4.460 -0.005 0.000 0.277 191 C C 2.825 177.881 174.990 0.110 0.000 1.280 191 C CA 0.366 59.352 59.018 -0.053 0.000 1.744 191 C CB -0.978 26.807 27.740 0.074 0.000 1.989 191 C HN 0.461 nan 8.230 nan 0.000 0.491 192 I N 0.006 120.702 120.570 0.209 0.000 2.252 192 I HA -0.170 3.997 4.170 -0.005 0.000 0.245 192 I C 2.436 178.696 176.117 0.238 0.000 1.102 192 I CA 1.251 62.679 61.300 0.213 0.000 1.385 192 I CB -0.515 37.561 38.000 0.127 0.000 1.064 192 I HN 0.219 nan 8.210 nan 0.000 0.414 193 F N 2.213 122.185 119.950 0.037 0.000 2.043 193 F HA -0.326 4.198 4.527 -0.004 0.000 0.297 193 F C 2.503 178.299 175.800 -0.008 0.000 1.121 193 F CA 1.601 59.617 58.000 0.027 0.000 1.199 193 F CB -1.053 37.933 39.000 -0.023 0.000 0.968 193 F HN 0.074 nan 8.300 nan 0.000 0.478 194 A N -0.318 122.438 122.820 -0.108 0.000 1.940 194 A HA -0.265 4.052 4.320 -0.005 0.000 0.219 194 A C 2.275 179.780 177.584 -0.132 0.000 1.176 194 A CA 1.859 53.727 52.037 -0.281 0.000 0.631 194 A CB -1.050 17.750 19.000 -0.334 0.000 0.814 194 A HN 0.610 nan 8.150 nan 0.000 0.446 195 E N -0.793 119.394 120.200 -0.021 0.000 2.150 195 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 195 E C 2.017 178.667 176.600 0.082 0.000 0.985 195 E CA 0.996 57.413 56.400 0.029 0.000 0.814 195 E CB -0.178 29.591 29.700 0.115 0.000 0.752 195 E HN 0.662 nan 8.360 nan 0.000 0.466 196 M N -0.029 119.662 119.600 0.151 0.000 2.159 196 M HA -0.153 4.325 4.480 -0.005 0.000 0.263 196 M C 2.220 178.607 176.300 0.144 0.000 1.063 196 M CA 0.961 56.383 55.300 0.204 0.000 1.110 196 M CB 0.061 32.851 32.600 0.316 0.000 1.374 196 M HN 0.097 nan 8.290 nan 0.000 0.411 197 V N -0.006 119.956 119.914 0.081 0.000 2.358 197 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 197 V C 2.430 178.515 176.094 -0.014 0.000 1.047 197 V CA 2.278 64.588 62.300 0.016 0.000 1.035 197 V CB -1.051 30.715 31.823 -0.095 0.000 0.658 197 V HN 0.635 nan 8.190 nan 0.000 0.452 198 T N -3.624 110.906 114.554 -0.039 0.000 3.022 198 T HA 0.118 4.465 4.350 -0.005 0.000 0.250 198 T C 1.110 175.794 174.700 -0.028 0.000 1.060 198 T CA 0.089 62.158 62.100 -0.052 0.000 1.013 198 T CB -0.029 68.781 68.868 -0.096 0.000 0.982 198 T HN 0.349 nan 8.240 nan 0.000 0.508 199 R N 0.585 121.086 120.500 0.002 0.000 3.758 199 R HA -0.141 4.196 4.340 -0.005 0.000 0.299 199 R C -0.587 175.717 176.300 0.008 0.000 1.182 199 R CA 0.751 56.862 56.100 0.018 0.000 0.809 199 R CB -1.706 28.598 30.300 0.006 0.000 1.249 199 R HN 0.556 nan 8.270 nan 0.000 0.497 200 R N -0.466 120.021 120.500 -0.022 0.000 2.686 200 R HA 0.641 4.978 4.340 -0.005 0.000 0.283 200 R C -0.474 175.773 176.300 -0.088 0.000 0.978 200 R CA -0.429 55.640 56.100 -0.052 0.000 0.897 200 R CB 1.717 31.959 30.300 -0.097 0.000 1.192 200 R HN 0.154 nan 8.270 nan 0.000 0.457 201 A N 2.346 125.104 122.820 -0.104 0.000 2.540 201 A HA -0.014 4.303 4.320 -0.005 0.000 0.239 201 A C 1.028 178.393 177.584 -0.365 0.000 1.061 201 A CA -0.189 51.730 52.037 -0.195 0.000 0.758 201 A CB 0.173 18.979 19.000 -0.324 0.000 0.991 201 A HN 0.773 nan 8.150 nan 0.000 0.502 202 L N 2.131 123.096 121.223 -0.430 0.000 2.027 202 L HA 0.127 4.464 4.340 -0.005 0.000 0.206 202 L C 0.188 176.575 176.870 -0.805 0.000 1.074 202 L CA 1.873 56.296 54.840 -0.696 0.000 0.745 202 L CB -0.333 41.168 42.059 -0.930 0.000 0.898 202 L HN 0.597 nan 8.230 nan 0.000 0.433 203 F N 1.084 120.829 119.950 -0.342 0.000 2.550 203 F HA 0.407 4.931 4.527 -0.005 0.000 0.348 203 F C -2.112 173.319 175.800 -0.616 0.000 1.219 203 F CA -2.754 55.047 58.000 -0.330 0.000 1.203 203 F CB 0.315 39.226 39.000 -0.147 0.000 1.436 203 F HN 0.016 nan 8.300 nan 0.000 0.541 204 P HA 0.159 nan 4.420 nan 0.000 0.225 204 P C 0.646 177.525 177.300 -0.701 0.000 1.813 204 P CA 0.116 62.250 63.100 -1.609 0.000 1.013 204 P CB 0.340 31.199 31.700 -1.403 0.000 1.961 205 G N 1.439 110.065 108.800 -0.290 0.000 2.491 205 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.238 205 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.238 205 G C 0.514 175.542 174.900 0.213 0.000 1.277 205 G CA -0.222 44.898 45.100 0.033 0.000 0.851 205 G HN 0.210 nan 8.290 nan 0.000 0.573 206 D N -0.665 119.801 120.400 0.109 0.000 2.346 206 D HA 0.078 4.715 4.640 -0.005 0.000 0.206 206 D C 1.355 177.698 176.300 0.072 0.000 1.001 206 D CA 1.195 55.264 54.000 0.116 0.000 0.871 206 D CB 0.509 41.347 40.800 0.063 0.000 0.943 206 D HN 0.494 nan 8.370 nan 0.000 0.518 207 S N -1.382 114.337 115.700 0.031 0.000 2.672 207 S HA 0.284 4.751 4.470 -0.005 0.000 0.271 207 S C 0.634 175.210 174.600 -0.041 0.000 1.171 207 S CA -0.798 57.396 58.200 -0.010 0.000 0.817 207 S CB 2.062 65.235 63.200 -0.047 0.000 1.150 207 S HN -0.191 nan 8.310 nan 0.000 0.478 208 E N -0.152 120.012 120.200 -0.060 0.000 2.077 208 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 208 E C 1.689 178.182 176.600 -0.178 0.000 0.989 208 E CA 1.437 57.783 56.400 -0.089 0.000 0.800 208 E CB -0.277 29.384 29.700 -0.064 0.000 0.746 208 E HN 0.554 nan 8.360 nan 0.000 0.452 209 I N 1.537 121.964 120.570 -0.239 0.000 2.202 209 I HA -0.249 3.919 4.170 -0.005 0.000 0.242 209 I C 1.920 177.672 176.117 -0.608 0.000 1.091 209 I CA 1.674 62.699 61.300 -0.459 0.000 1.368 209 I CB -0.110 37.592 38.000 -0.496 0.000 1.058 209 I HN -0.015 nan 8.210 nan 0.000 0.410 210 D N -0.589 119.593 120.400 -0.363 0.000 2.144 210 D HA -0.275 4.362 4.640 -0.005 0.000 0.199 210 D C 2.149 178.375 176.300 -0.123 0.000 0.984 210 D CA 1.219 55.095 54.000 -0.208 0.000 0.834 210 D CB -0.105 40.643 40.800 -0.086 0.000 0.955 210 D HN 0.373 nan 8.370 nan 0.000 0.465 211 Q N -0.040 119.682 119.800 -0.130 0.000 2.061 211 Q HA -0.076 4.261 4.340 -0.005 0.000 0.204 211 Q C 2.185 178.049 176.000 -0.227 0.000 0.984 211 Q CA 1.407 57.142 55.803 -0.115 0.000 0.846 211 Q CB -0.439 28.258 28.738 -0.069 0.000 0.902 211 Q HN 0.419 nan 8.270 nan 0.000 0.421 212 L N -0.800 120.239 121.223 -0.307 0.000 2.083 212 L HA -0.134 4.203 4.340 -0.005 0.000 0.209 212 L C 2.006 178.602 176.870 -0.456 0.000 1.083 212 L CA 0.659 55.179 54.840 -0.534 0.000 0.752 212 L CB -0.382 41.365 42.059 -0.520 0.000 0.899 212 L HN 0.241 nan 8.230 nan 0.000 0.433 213 F N 0.309 120.084 119.950 -0.291 0.000 2.146 213 F HA -0.108 4.416 4.527 -0.005 0.000 0.298 213 F C 2.673 178.442 175.800 -0.052 0.000 1.096 213 F CA 0.997 58.954 58.000 -0.071 0.000 1.275 213 F CB -0.832 38.169 39.000 0.002 0.000 1.008 213 F HN -0.024 nan 8.300 nan 0.000 0.480 214 R N 0.021 120.581 120.500 0.099 0.000 2.096 214 R HA -0.147 4.190 4.340 -0.005 0.000 0.235 214 R C 2.223 178.499 176.300 -0.040 0.000 1.127 214 R CA 1.506 57.650 56.100 0.072 0.000 0.968 214 R CB -0.481 29.873 30.300 0.091 0.000 0.861 214 R HN 0.279 nan 8.270 nan 0.000 0.440 215 I N -0.353 120.005 120.570 -0.354 0.000 2.233 215 I HA -0.216 3.951 4.170 -0.005 0.000 0.243 215 I C 1.708 177.878 176.117 0.089 0.000 1.093 215 I CA 0.907 61.893 61.300 -0.523 0.000 1.380 215 I CB -0.213 37.458 38.000 -0.548 0.000 1.067 215 I HN 0.003 nan 8.210 nan 0.000 0.413 216 F N 1.801 121.822 119.950 0.117 0.000 2.126 216 F HA -0.223 4.301 4.527 -0.004 0.000 0.299 216 F C 2.734 178.597 175.800 0.105 0.000 1.096 216 F CA 1.593 59.682 58.000 0.148 0.000 1.255 216 F CB -1.070 37.958 39.000 0.047 0.000 0.997 216 F HN 0.154 nan 8.300 nan 0.000 0.479 217 R N -0.791 119.859 120.500 0.250 0.000 2.062 217 R HA -0.067 4.271 4.340 -0.005 0.000 0.229 217 R C 1.968 178.329 176.300 0.102 0.000 1.128 217 R CA 1.841 58.020 56.100 0.131 0.000 0.960 217 R CB -1.491 28.856 30.300 0.078 0.000 0.855 217 R HN 0.048 nan 8.270 nan 0.000 0.432 218 T N 1.507 116.133 114.554 0.120 0.000 2.746 218 T HA -0.004 4.344 4.350 -0.005 0.000 0.267 218 T C 1.706 176.378 174.700 -0.046 0.000 1.039 218 T CA 1.426 63.552 62.100 0.044 0.000 1.142 218 T CB -0.057 68.930 68.868 0.199 0.000 0.866 218 T HN 0.165 nan 8.240 nan 0.000 0.444 219 L N -0.419 120.849 121.223 0.075 0.000 2.554 219 L HA 0.384 4.721 4.340 -0.005 0.000 0.225 219 L C 0.972 177.975 176.870 0.222 0.000 1.104 219 L CA -0.122 54.750 54.840 0.053 0.000 0.866 219 L CB 0.312 42.315 42.059 -0.094 0.000 1.047 219 L HN 0.399 nan 8.230 nan 0.000 0.468 220 G N 0.254 109.212 108.800 0.264 0.000 3.326 220 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.681 220 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.681 220 G C -0.344 174.678 174.900 0.202 0.000 1.255 220 G CA -0.684 44.548 45.100 0.219 0.000 0.976 220 G HN -0.100 nan 8.290 nan 0.000 0.563 249 S N 0.404 116.204 115.700 0.167 0.000 2.595 249 S HA -0.048 4.419 4.470 -0.005 0.000 0.235 249 S C 1.262 175.864 174.600 0.002 0.000 0.974 249 S CA 0.854 59.096 58.200 0.071 0.000 0.942 249 S CB -0.361 62.864 63.200 0.042 0.000 0.766 249 S HN 0.493 nan 8.310 nan 0.000 0.536 250 K N 0.846 121.231 120.400 -0.026 0.000 2.128 250 K HA 0.169 4.486 4.320 -0.005 0.000 0.202 250 K C 1.902 178.442 176.600 -0.099 0.000 1.050 250 K CA 0.845 57.097 56.287 -0.058 0.000 0.966 250 K CB -0.273 32.194 32.500 -0.056 0.000 0.759 250 K HN 0.231 nan 8.250 nan 0.000 0.454 251 V N 1.167 120.989 119.914 -0.155 0.000 2.307 251 V HA -0.089 4.028 4.120 -0.005 0.000 0.245 251 V C 1.043 177.023 176.094 -0.190 0.000 1.045 251 V CA 1.018 63.193 62.300 -0.208 0.000 1.024 251 V CB -0.106 31.518 31.823 -0.332 0.000 0.651 251 V HN -0.003 nan 8.190 nan 0.000 0.449 252 V N 1.620 121.437 119.914 -0.162 0.000 2.276 252 V HA 0.262 4.379 4.120 -0.005 0.000 0.268 252 V C -1.643 174.391 176.094 -0.101 0.000 1.032 252 V CA -0.978 61.230 62.300 -0.155 0.000 0.810 252 V CB 0.826 32.521 31.823 -0.214 0.000 1.060 252 V HN 0.334 nan 8.190 nan 0.000 0.446 253 P HA -0.014 nan 4.420 nan 0.000 0.214 253 P C -1.256 176.018 177.300 -0.043 0.000 1.162 253 P CA 1.266 64.334 63.100 -0.054 0.000 0.879 253 P CB -0.754 30.916 31.700 -0.050 0.000 0.786 254 P HA 0.044 nan 4.420 nan 0.000 0.242 254 P C -0.118 177.173 177.300 -0.014 0.000 1.197 254 P CA 0.325 63.411 63.100 -0.024 0.000 0.765 254 P CB -0.162 31.527 31.700 -0.018 0.000 0.936 255 L N 1.468 122.666 121.223 -0.041 0.000 2.292 255 L HA 0.212 4.549 4.340 -0.005 0.000 0.284 255 L C 0.474 177.338 176.870 -0.011 0.000 1.065 255 L CA -0.924 53.891 54.840 -0.042 0.000 0.806 255 L CB 0.339 42.303 42.059 -0.158 0.000 1.175 255 L HN -0.047 nan 8.230 nan 0.000 0.431 256 D N 1.545 121.971 120.400 0.043 0.000 2.372 256 D HA -0.033 4.604 4.640 -0.005 0.000 0.243 256 D C 0.834 177.150 176.300 0.028 0.000 1.297 256 D CA -0.094 53.938 54.000 0.053 0.000 0.958 256 D CB 0.409 41.271 40.800 0.104 0.000 1.114 256 D HN 0.655 nan 8.370 nan 0.000 0.496 257 E N -0.685 119.535 120.200 0.033 0.000 2.110 257 E HA -0.249 4.098 4.350 -0.005 0.000 0.193 257 E C 0.982 177.602 176.600 0.034 0.000 0.988 257 E CA 1.225 57.634 56.400 0.015 0.000 0.804 257 E CB 0.016 29.727 29.700 0.018 0.000 0.745 257 E HN 0.442 nan 8.360 nan 0.000 0.458 258 D N -0.521 119.943 120.400 0.106 0.000 2.123 258 D HA -0.076 4.561 4.640 -0.005 0.000 0.200 258 D C 1.802 178.150 176.300 0.081 0.000 0.976 258 D CA 1.178 55.306 54.000 0.212 0.000 0.831 258 D CB -0.580 40.402 40.800 0.302 0.000 0.974 258 D HN 0.332 nan 8.370 nan 0.000 0.469 259 G N 0.678 109.443 108.800 -0.057 0.000 2.421 259 G HA2 -0.289 3.669 3.960 -0.005 0.000 0.216 259 G HA3 -0.289 3.669 3.960 -0.005 0.000 0.216 259 G C 1.785 176.479 174.900 -0.343 0.000 1.171 259 G CA 0.474 45.268 45.100 -0.511 0.000 0.775 259 G HN 0.204 nan 8.290 nan 0.000 0.543 260 R N 0.119 120.487 120.500 -0.220 0.000 2.105 260 R HA -0.059 4.279 4.340 -0.005 0.000 0.239 260 R C 2.987 179.106 176.300 -0.302 0.000 1.135 260 R CA 1.437 57.391 56.100 -0.242 0.000 0.967 260 R CB -0.323 29.877 30.300 -0.166 0.000 0.861 260 R HN 0.438 nan 8.270 nan 0.000 0.442 261 S N 0.610 116.202 115.700 -0.179 0.000 2.356 261 S HA -0.150 4.318 4.470 -0.005 0.000 0.223 261 S C 1.891 176.412 174.600 -0.131 0.000 1.032 261 S CA 1.267 59.408 58.200 -0.098 0.000 1.005 261 S CB -0.222 63.047 63.200 0.114 0.000 0.867 261 S HN 0.276 nan 8.310 nan 0.000 0.449 262 L N 1.266 122.291 121.223 -0.329 0.000 2.017 262 L HA 0.092 4.429 4.340 -0.005 0.000 0.208 262 L C 2.238 179.006 176.870 -0.171 0.000 1.073 262 L CA 1.826 56.366 54.840 -0.500 0.000 0.745 262 L CB -1.022 40.514 42.059 -0.873 0.000 0.894 262 L HN 0.464 nan 8.230 nan 0.000 0.432 263 L N -0.379 120.776 121.223 -0.113 0.000 2.042 263 L HA -0.200 4.138 4.340 -0.005 0.000 0.210 263 L C 2.760 179.588 176.870 -0.070 0.000 1.076 263 L CA 2.253 57.064 54.840 -0.048 0.000 0.749 263 L CB -0.992 40.939 42.059 -0.214 0.000 0.893 263 L HN 0.630 nan 8.230 nan 0.000 0.432 264 S N -1.807 113.764 115.700 -0.215 0.000 2.423 264 S HA -0.206 4.261 4.470 -0.005 0.000 0.231 264 S C 1.854 176.422 174.600 -0.054 0.000 1.014 264 S CA 1.063 59.126 58.200 -0.228 0.000 0.965 264 S CB -0.516 62.269 63.200 -0.693 0.000 0.785 264 S HN 0.686 nan 8.310 nan 0.000 0.495 265 Q N 0.257 120.048 119.800 -0.015 0.000 2.123 265 Q HA 0.172 4.509 4.340 -0.005 0.000 0.199 265 Q C 2.170 178.250 176.000 0.134 0.000 0.966 265 Q CA 1.330 57.193 55.803 0.099 0.000 0.845 265 Q CB -0.276 28.522 28.738 0.100 0.000 0.907 265 Q HN 0.625 nan 8.270 nan 0.000 0.439 266 M N -0.118 119.530 119.600 0.081 0.000 2.394 266 M HA -0.049 4.428 4.480 -0.005 0.000 0.264 266 M C 0.956 177.303 176.300 0.079 0.000 1.073 266 M CA 1.012 56.370 55.300 0.097 0.000 1.111 266 M CB 0.349 32.993 32.600 0.074 0.000 1.401 266 M HN 0.111 nan 8.290 nan 0.000 0.448 267 L N -1.199 120.034 121.223 0.017 0.000 3.017 267 L HA 0.205 4.543 4.340 -0.005 0.000 0.255 267 L C 0.178 177.163 176.870 0.191 0.000 1.247 267 L CA -0.441 54.333 54.840 -0.110 0.000 1.038 267 L CB -0.577 41.274 42.059 -0.346 0.000 1.380 267 L HN 0.171 nan 8.230 nan 0.000 0.548 268 H N -1.066 118.122 119.070 0.196 0.000 2.964 268 H HA -0.075 4.478 4.556 -0.005 0.000 0.328 268 H C 0.805 176.326 175.328 0.321 0.000 1.030 268 H CA 0.282 56.454 56.048 0.207 0.000 1.445 268 H CB 0.678 30.550 29.762 0.182 0.000 1.449 268 H HN 0.071 nan 8.280 nan 0.000 0.581 269 Y N 1.526 122.113 120.300 0.478 0.000 2.114 269 Y HA -0.227 4.321 4.550 -0.004 0.000 0.282 269 Y C 1.420 177.507 175.900 0.311 0.000 1.165 269 Y CA 1.701 60.021 58.100 0.367 0.000 1.148 269 Y CB -0.120 38.496 38.460 0.260 0.000 0.972 269 Y HN 0.661 nan 8.280 nan 0.000 0.504 270 D N 0.106 120.871 120.400 0.608 0.000 2.325 270 D HA 0.064 4.701 4.640 -0.005 0.000 0.251 270 D C -1.987 174.393 176.300 0.132 0.000 1.196 270 D CA -1.979 52.182 54.000 0.267 0.000 0.866 270 D CB 1.474 42.369 40.800 0.158 0.000 1.101 270 D HN 0.032 nan 8.370 nan 0.000 0.476 271 P HA -0.079 nan 4.420 nan 0.000 0.218 271 P C 0.893 178.216 177.300 0.039 0.000 1.149 271 P CA 0.711 63.867 63.100 0.093 0.000 0.817 271 P CB 0.355 32.104 31.700 0.081 0.000 0.785 272 N N -0.287 118.418 118.700 0.009 0.000 2.309 272 N HA -0.093 4.644 4.740 -0.005 0.000 0.182 272 N C 1.336 176.809 175.510 -0.060 0.000 1.018 272 N CA 1.093 54.133 53.050 -0.017 0.000 0.876 272 N CB -0.193 38.288 38.487 -0.011 0.000 0.972 272 N HN 0.315 nan 8.380 nan 0.000 0.434 273 K N 0.303 120.606 120.400 -0.162 0.000 2.352 273 K HA 0.120 4.437 4.320 -0.005 0.000 0.194 273 K C 0.731 177.198 176.600 -0.222 0.000 1.038 273 K CA -0.298 55.799 56.287 -0.317 0.000 1.023 273 K CB 0.562 32.594 32.500 -0.780 0.000 0.840 273 K HN 0.011 nan 8.250 nan 0.000 0.519 274 R N 1.987 122.447 120.500 -0.066 0.000 2.585 274 R HA 0.035 4.373 4.340 -0.005 0.000 0.275 274 R C -0.065 176.299 176.300 0.107 0.000 1.018 274 R CA 0.020 56.192 56.100 0.121 0.000 1.072 274 R CB 0.208 30.628 30.300 0.200 0.000 0.953 274 R HN 0.094 nan 8.270 nan 0.000 0.419 275 I N 2.997 123.650 120.570 0.139 0.000 2.813 275 I HA -0.077 4.090 4.170 -0.005 0.000 0.287 275 I C 0.304 176.501 176.117 0.134 0.000 1.196 275 I CA 0.536 61.915 61.300 0.132 0.000 1.421 275 I CB 0.769 38.857 38.000 0.146 0.000 1.365 275 I HN 0.809 nan 8.210 nan 0.000 0.591 276 S N 5.626 121.401 115.700 0.126 0.000 2.632 276 S HA 0.435 4.902 4.470 -0.005 0.000 0.271 276 S C 1.017 175.703 174.600 0.143 0.000 1.260 276 S CA -0.227 58.055 58.200 0.137 0.000 1.010 276 S CB 1.698 64.970 63.200 0.119 0.000 0.965 276 S HN 0.807 nan 8.310 nan 0.000 0.534 277 A N 1.801 124.714 122.820 0.156 0.000 1.917 277 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 277 A C 2.178 179.803 177.584 0.068 0.000 1.182 277 A CA 1.936 54.029 52.037 0.093 0.000 0.633 277 A CB -0.991 18.038 19.000 0.050 0.000 0.819 277 A HN 0.946 nan 8.150 nan 0.000 0.448 278 K N -0.579 119.872 120.400 0.085 0.000 2.009 278 K HA -0.134 4.183 4.320 -0.005 0.000 0.210 278 K C 2.188 178.846 176.600 0.097 0.000 1.049 278 K CA 1.360 57.691 56.287 0.073 0.000 0.929 278 K CB -0.328 32.219 32.500 0.078 0.000 0.714 278 K HN 0.402 nan 8.250 nan 0.000 0.440 279 A N 0.666 123.556 122.820 0.117 0.000 1.969 279 A HA -0.036 4.281 4.320 -0.005 0.000 0.218 279 A C 2.206 179.911 177.584 0.201 0.000 1.169 279 A CA 1.633 53.755 52.037 0.142 0.000 0.635 279 A CB -0.542 18.535 19.000 0.130 0.000 0.810 279 A HN 0.468 nan 8.150 nan 0.000 0.445 280 A N -0.160 122.782 122.820 0.204 0.000 1.969 280 A HA 0.009 4.326 4.320 -0.005 0.000 0.218 280 A C 2.040 179.861 177.584 0.395 0.000 1.169 280 A CA 1.288 53.500 52.037 0.292 0.000 0.635 280 A CB -0.543 18.592 19.000 0.225 0.000 0.810 280 A HN 0.469 nan 8.150 nan 0.000 0.445 281 L N -1.010 120.337 121.223 0.206 0.000 2.265 281 L HA -0.159 4.179 4.340 -0.005 0.000 0.215 281 L C 2.711 179.792 176.870 0.351 0.000 1.117 281 L CA 0.894 55.827 54.840 0.155 0.000 0.782 281 L CB -0.285 41.757 42.059 -0.029 0.000 0.914 281 L HN 0.439 nan 8.230 nan 0.000 0.441 282 A N -2.394 120.611 122.820 0.308 0.000 2.238 282 A HA -0.046 4.271 4.320 -0.005 0.000 0.210 282 A C 1.004 178.768 177.584 0.301 0.000 1.179 282 A CA -0.138 52.058 52.037 0.266 0.000 0.827 282 A CB -0.500 18.603 19.000 0.172 0.000 0.856 282 A HN 0.301 nan 8.150 nan 0.000 0.488 283 H N 0.817 120.079 119.070 0.321 0.000 2.972 283 H HA 0.036 4.589 4.556 -0.005 0.000 0.343 283 H C -1.622 173.832 175.328 0.210 0.000 1.054 283 H CA -0.809 55.390 56.048 0.252 0.000 1.412 283 H CB 1.027 30.945 29.762 0.261 0.000 1.385 283 H HN 0.026 nan 8.280 nan 0.000 0.600 284 P HA -0.202 nan 4.420 nan 0.000 0.218 284 P C 1.441 178.822 177.300 0.135 0.000 1.146 284 P CA 0.968 64.070 63.100 0.003 0.000 0.813 284 P CB -0.225 31.405 31.700 -0.116 0.000 0.778 285 F N -0.382 119.660 119.950 0.155 0.000 2.192 285 F HA -0.177 4.348 4.527 -0.005 0.000 0.301 285 F C 1.466 177.081 175.800 -0.308 0.000 1.079 285 F CA 1.479 59.394 58.000 -0.142 0.000 1.303 285 F CB -0.671 38.093 39.000 -0.393 0.000 1.024 285 F HN -0.183 nan 8.300 nan 0.000 0.494 286 F N 0.085 120.036 119.950 0.000 0.000 2.765 286 F HA 0.129 4.654 4.527 -0.004 0.000 0.302 286 F C 2.065 177.706 175.800 -0.265 0.000 1.111 286 F CA -0.019 57.831 58.000 -0.249 0.000 1.359 286 F CB -1.014 37.910 39.000 -0.126 0.000 1.097 286 F HN -0.010 nan 8.300 nan 0.000 0.577 287 Q N 0.624 120.408 119.800 -0.027 0.000 2.096 287 Q HA -0.232 4.105 4.340 -0.005 0.000 0.208 287 Q C 1.025 176.965 176.000 -0.100 0.000 0.993 287 Q CA 1.872 57.648 55.803 -0.044 0.000 0.862 287 Q CB -0.275 28.445 28.738 -0.030 0.000 0.915 287 Q HN 0.454 nan 8.270 nan 0.000 0.416 288 D N -0.648 119.666 120.400 -0.145 0.000 2.525 288 D HA 0.045 4.682 4.640 -0.005 0.000 0.229 288 D C -0.027 176.163 176.300 -0.183 0.000 1.202 288 D CA -0.248 53.666 54.000 -0.144 0.000 0.828 288 D CB -0.140 40.587 40.800 -0.121 0.000 1.008 288 D HN -0.076 nan 8.370 nan 0.000 0.493 289 V N 1.609 121.377 119.914 -0.244 0.000 2.599 289 V HA 0.273 4.390 4.120 -0.005 0.000 0.300 289 V C 0.630 176.603 176.094 -0.202 0.000 1.034 289 V CA 0.732 62.868 62.300 -0.274 0.000 1.115 289 V CB 0.642 32.174 31.823 -0.485 0.000 0.934 289 V HN 0.588 nan 8.190 nan 0.000 0.485 290 T N 3.469 117.942 114.554 -0.136 0.000 2.768 290 T HA 0.494 4.842 4.350 -0.005 0.000 0.268 290 T C -0.256 174.414 174.700 -0.049 0.000 0.969 290 T CA -0.763 61.287 62.100 -0.084 0.000 1.008 290 T CB 1.386 70.214 68.868 -0.066 0.000 1.371 290 T HN 0.567 nan 8.240 nan 0.000 0.587 291 K N 2.009 122.392 120.400 -0.029 0.000 2.753 291 K HA 0.385 4.703 4.320 -0.005 0.000 0.185 291 K C -2.685 173.901 176.600 -0.023 0.000 1.071 291 K CA -1.690 54.592 56.287 -0.009 0.000 0.999 291 K CB 0.490 32.999 32.500 0.016 0.000 1.244 291 K HN 0.423 nan 8.250 nan 0.000 0.594 292 P HA 0.061 nan 4.420 nan 0.000 0.272 292 P C -0.499 176.773 177.300 -0.045 0.000 1.230 292 P CA -0.577 62.496 63.100 -0.046 0.000 0.788 292 P CB 0.855 32.520 31.700 -0.058 0.000 0.949 293 V N 3.986 123.889 119.914 -0.019 0.000 2.546 293 V HA 0.245 4.362 4.120 -0.005 0.000 0.284 293 V C -1.661 174.438 176.094 0.008 0.000 1.050 293 V CA -1.238 61.056 62.300 -0.010 0.000 0.981 293 V CB 0.630 32.455 31.823 0.002 0.000 0.990 293 V HN 0.673 nan 8.190 nan 0.000 0.474 294 P HA 0.198 nan 4.420 nan 0.000 0.274 294 P C -0.783 176.602 177.300 0.140 0.000 1.237 294 P CA -0.371 62.748 63.100 0.033 0.000 0.793 294 P CB 0.271 31.833 31.700 -0.231 0.000 0.977 295 H N 0.441 119.656 119.070 0.242 0.000 3.045 295 H HA 0.454 5.008 4.556 -0.004 0.000 0.254 295 H C 0.034 175.498 175.328 0.226 0.000 1.747 295 H CA -0.577 55.579 56.048 0.180 0.000 1.444 295 H CB -0.966 28.877 29.762 0.135 0.000 1.778 295 H HN 0.148 nan 8.280 nan 0.000 0.544 296 L N 0.000 121.283 121.223 0.099 0.000 2.949 296 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 296 L CA 0.000 54.877 54.840 0.063 0.000 0.813 296 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502