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 3at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 51.944 52.037 -0.156 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 N N 3.341 122.018 118.700 -0.038 0.000 2.340 2 N HA 0.337 5.075 4.740 -0.003 0.000 0.236 2 N C -1.139 174.417 175.510 0.077 0.000 1.296 2 N CA -0.369 52.696 53.050 0.025 0.000 0.896 2 N CB 0.438 38.942 38.487 0.028 0.000 1.127 2 N HN 0.269 nan 8.380 nan 0.000 0.442 3 P HA -0.010 nan 4.420 nan 0.000 0.242 3 P C 0.346 177.693 177.300 0.078 0.000 1.197 3 P CA 0.906 64.046 63.100 0.067 0.000 0.765 3 P CB 0.174 31.902 31.700 0.048 0.000 0.936 4 L N -2.564 118.720 121.223 0.101 0.000 2.966 4 L HA 0.251 4.589 4.340 -0.003 0.000 0.262 4 L C 0.752 177.689 176.870 0.110 0.000 1.165 4 L CA -0.683 54.211 54.840 0.090 0.000 0.978 4 L CB 0.006 42.115 42.059 0.083 0.000 1.337 4 L HN -0.118 nan 8.230 nan 0.000 0.563 5 Y N 2.151 122.453 120.300 0.003 0.000 2.632 5 Y HA -0.143 4.405 4.550 -0.003 0.000 0.329 5 Y C 1.385 177.270 175.900 -0.025 0.000 1.174 5 Y CA 0.780 58.877 58.100 -0.005 0.000 1.469 5 Y CB 0.257 38.717 38.460 -0.001 0.000 1.242 5 Y HN 0.178 nan 8.280 nan 0.000 0.540 6 Q N 2.136 121.561 119.800 -0.625 0.000 2.439 6 Q HA -0.324 4.014 4.340 -0.003 0.000 0.247 6 Q C -0.613 175.175 176.000 -0.354 0.000 0.899 6 Q CA 1.082 56.552 55.803 -0.556 0.000 1.201 6 Q CB -0.506 27.803 28.738 -0.715 0.000 1.608 6 Q HN 0.782 nan 8.270 nan 0.000 0.563 7 K N 0.126 120.400 120.400 -0.209 0.000 2.202 7 K HA 0.218 4.536 4.320 -0.003 0.000 0.264 7 K C -0.323 176.193 176.600 -0.139 0.000 1.010 7 K CA -0.172 56.035 56.287 -0.133 0.000 0.940 7 K CB 0.384 32.873 32.500 -0.019 0.000 0.983 7 K HN 0.198 nan 8.250 nan 0.000 0.475 8 H N 1.059 120.114 119.070 -0.024 0.000 2.551 8 H HA 0.219 4.773 4.556 -0.003 0.000 0.358 8 H C -0.303 175.031 175.328 0.010 0.000 1.151 8 H CA -0.366 55.674 56.048 -0.013 0.000 1.374 8 H CB 0.791 30.541 29.762 -0.020 0.000 1.473 8 H HN 0.199 nan 8.280 nan 0.000 0.574 9 I N 3.692 124.352 120.570 0.149 0.000 2.595 9 I HA 0.098 4.267 4.170 -0.003 0.000 0.275 9 I C 0.221 176.398 176.117 0.100 0.000 1.092 9 I CA 0.163 61.530 61.300 0.113 0.000 1.145 9 I CB 0.127 38.198 38.000 0.118 0.000 1.276 9 I HN 0.707 nan 8.210 nan 0.000 0.497 10 I N 1.655 122.270 120.570 0.075 0.000 2.947 10 I HA 0.058 4.226 4.170 -0.003 0.000 0.263 10 I C 1.079 177.229 176.117 0.055 0.000 1.130 10 I CA 0.735 62.063 61.300 0.047 0.000 1.448 10 I CB 0.471 38.472 38.000 0.002 0.000 1.222 10 I HN 0.477 nan 8.210 nan 0.000 0.453 11 S N -0.486 115.244 115.700 0.051 0.000 2.526 11 S HA 0.340 4.808 4.470 -0.003 0.000 0.293 11 S C 0.501 175.137 174.600 0.060 0.000 1.092 11 S CA -0.598 57.635 58.200 0.055 0.000 0.980 11 S CB 1.729 64.950 63.200 0.035 0.000 1.048 11 S HN 0.143 nan 8.310 nan 0.000 0.483 12 I N 4.298 124.909 120.570 0.068 0.000 2.286 12 I HA -0.101 4.067 4.170 -0.003 0.000 0.248 12 I C 2.393 178.540 176.117 0.050 0.000 1.115 12 I CA 1.350 62.689 61.300 0.065 0.000 1.392 12 I CB -0.485 37.556 38.000 0.069 0.000 1.065 12 I HN 0.903 nan 8.210 nan 0.000 0.418 13 N N 0.486 119.213 118.700 0.045 0.000 2.192 13 N HA -0.209 4.529 4.740 -0.003 0.000 0.188 13 N C 0.652 176.176 175.510 0.023 0.000 1.013 13 N CA 1.584 54.653 53.050 0.031 0.000 0.863 13 N CB -0.107 38.399 38.487 0.032 0.000 0.990 13 N HN 0.398 nan 8.380 nan 0.000 0.430 14 D N 0.357 120.773 120.400 0.027 0.000 2.336 14 D HA 0.083 4.721 4.640 -0.003 0.000 0.229 14 D C 0.056 176.372 176.300 0.027 0.000 1.061 14 D CA 0.261 54.275 54.000 0.023 0.000 0.875 14 D CB 0.355 41.170 40.800 0.025 0.000 0.904 14 D HN 0.314 nan 8.370 nan 0.000 0.525 15 L N 0.648 121.889 121.223 0.031 0.000 2.334 15 L HA 0.240 4.579 4.340 -0.003 0.000 0.276 15 L C 0.672 177.550 176.870 0.013 0.000 1.014 15 L CA -0.754 54.105 54.840 0.031 0.000 0.815 15 L CB 2.029 44.117 42.059 0.049 0.000 1.268 15 L HN -0.165 nan 8.230 nan 0.000 0.428 16 S N 1.590 117.292 115.700 0.003 0.000 2.652 16 S HA 0.305 4.774 4.470 -0.003 0.000 0.270 16 S C 0.978 175.549 174.600 -0.048 0.000 1.243 16 S CA -0.614 57.569 58.200 -0.028 0.000 0.999 16 S CB 1.369 64.555 63.200 -0.023 0.000 0.973 16 S HN 0.748 nan 8.310 nan 0.000 0.544 17 R N 0.327 120.744 120.500 -0.139 0.000 2.127 17 R HA -0.148 4.191 4.340 -0.003 0.000 0.238 17 R C 0.834 177.087 176.300 -0.077 0.000 1.134 17 R CA 1.811 57.758 56.100 -0.255 0.000 0.975 17 R CB -0.589 29.396 30.300 -0.525 0.000 0.865 17 R HN 0.755 nan 8.270 nan 0.000 0.447 18 D N 0.794 121.167 120.400 -0.045 0.000 2.084 18 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 18 D C 1.477 177.800 176.300 0.039 0.000 0.990 18 D CA 1.356 55.360 54.000 0.006 0.000 0.826 18 D CB -0.337 40.463 40.800 0.000 0.000 0.971 18 D HN 0.273 nan 8.370 nan 0.000 0.453 19 D N 0.484 120.905 120.400 0.036 0.000 2.097 19 D HA -0.112 4.526 4.640 -0.003 0.000 0.195 19 D C 2.458 178.807 176.300 0.081 0.000 0.989 19 D CA 0.406 54.439 54.000 0.055 0.000 0.827 19 D CB -0.305 40.525 40.800 0.050 0.000 0.966 19 D HN 0.223 nan 8.370 nan 0.000 0.456 20 L N 0.788 122.069 121.223 0.096 0.000 2.051 20 L HA -0.237 4.101 4.340 -0.003 0.000 0.214 20 L C 2.149 179.126 176.870 0.178 0.000 1.076 20 L CA 1.251 56.181 54.840 0.149 0.000 0.758 20 L CB -0.546 41.641 42.059 0.213 0.000 0.890 20 L HN 0.077 nan 8.230 nan 0.000 0.433 21 N N -0.458 118.348 118.700 0.178 0.000 2.216 21 N HA -0.172 4.567 4.740 -0.003 0.000 0.183 21 N C 1.765 177.352 175.510 0.129 0.000 1.017 21 N CA 0.571 53.728 53.050 0.179 0.000 0.861 21 N CB 0.059 38.651 38.487 0.174 0.000 0.986 21 N HN 0.145 nan 8.380 nan 0.000 0.428 22 L N 0.807 122.090 121.223 0.100 0.000 2.093 22 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 22 L C 1.782 178.701 176.870 0.083 0.000 1.085 22 L CA 1.255 56.144 54.840 0.081 0.000 0.755 22 L CB -0.399 41.700 42.059 0.066 0.000 0.904 22 L HN -0.076 nan 8.230 nan 0.000 0.435 23 V N -0.316 119.651 119.914 0.087 0.000 2.255 23 V HA -0.287 3.832 4.120 -0.003 0.000 0.247 23 V C 2.576 178.720 176.094 0.083 0.000 1.051 23 V CA 1.731 64.075 62.300 0.074 0.000 1.018 23 V CB -0.827 31.039 31.823 0.072 0.000 0.641 23 V HN 0.375 nan 8.190 nan 0.000 0.445 24 L N 0.374 121.682 121.223 0.141 0.000 2.187 24 L HA -0.105 4.234 4.340 -0.003 0.000 0.213 24 L C 2.505 179.523 176.870 0.247 0.000 1.100 24 L CA 2.077 57.062 54.840 0.242 0.000 0.765 24 L CB -1.468 40.751 42.059 0.268 0.000 0.904 24 L HN 0.325 nan 8.230 nan 0.000 0.437 25 A N -1.493 121.419 122.820 0.153 0.000 1.872 25 A HA -0.140 4.179 4.320 -0.003 0.000 0.214 25 A C 2.352 179.998 177.584 0.103 0.000 1.187 25 A CA 1.934 54.045 52.037 0.124 0.000 0.614 25 A CB -0.911 18.143 19.000 0.090 0.000 0.826 25 A HN 0.383 nan 8.150 nan 0.000 0.442 26 T N 0.723 115.322 114.554 0.075 0.000 2.622 26 T HA -0.124 4.225 4.350 -0.003 0.000 0.266 26 T C 2.250 176.969 174.700 0.031 0.000 1.047 26 T CA 2.015 64.144 62.100 0.049 0.000 1.159 26 T CB -0.708 68.185 68.868 0.041 0.000 0.863 26 T HN 0.636 nan 8.240 nan 0.000 0.422 27 A N 1.738 124.547 122.820 -0.019 0.000 1.915 27 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 27 A C 2.657 180.205 177.584 -0.059 0.000 1.198 27 A CA 2.538 54.476 52.037 -0.164 0.000 0.647 27 A CB -1.346 17.267 19.000 -0.645 0.000 0.825 27 A HN 0.582 nan 8.150 nan 0.000 0.456 28 A N -0.865 122.077 122.820 0.203 0.000 1.902 28 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 28 A C 2.122 179.747 177.584 0.069 0.000 1.181 28 A CA 2.022 54.222 52.037 0.271 0.000 0.623 28 A CB -0.454 18.706 19.000 0.266 0.000 0.818 28 A HN 0.582 nan 8.150 nan 0.000 0.443 29 K N -0.491 119.940 120.400 0.052 0.000 1.991 29 K HA -0.052 4.266 4.320 -0.003 0.000 0.212 29 K C 1.908 178.512 176.600 0.005 0.000 1.049 29 K CA 1.596 57.897 56.287 0.024 0.000 0.932 29 K CB -0.418 32.101 32.500 0.031 0.000 0.717 29 K HN 0.441 nan 8.250 nan 0.000 0.441 30 L N 1.058 122.290 121.223 0.014 0.000 2.079 30 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 30 L C 2.572 179.443 176.870 0.002 0.000 1.081 30 L CA 1.282 56.146 54.840 0.040 0.000 0.752 30 L CB -0.315 41.793 42.059 0.083 0.000 0.896 30 L HN 0.214 nan 8.230 nan 0.000 0.433 31 K N 0.143 120.444 120.400 -0.165 0.000 2.026 31 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 31 K C 2.123 178.577 176.600 -0.245 0.000 1.048 31 K CA 1.475 57.433 56.287 -0.549 0.000 0.929 31 K CB -0.118 31.947 32.500 -0.726 0.000 0.713 31 K HN 0.279 nan 8.250 nan 0.000 0.439 32 A N 0.680 123.431 122.820 -0.115 0.000 1.930 32 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 32 A C 0.528 178.098 177.584 -0.022 0.000 1.175 32 A CA 1.135 53.139 52.037 -0.056 0.000 0.627 32 A CB -0.067 18.916 19.000 -0.029 0.000 0.815 32 A HN 0.362 nan 8.150 nan 0.000 0.443 33 N N 0.087 118.784 118.700 -0.004 0.000 2.558 33 N HA 0.285 5.024 4.740 -0.003 0.000 0.285 33 N C -3.269 172.263 175.510 0.037 0.000 1.112 33 N CA -1.044 52.016 53.050 0.017 0.000 0.857 33 N CB 1.701 40.197 38.487 0.014 0.000 1.376 33 N HN -0.057 nan 8.380 nan 0.000 0.526 34 P HA 0.006 nan 4.420 nan 0.000 0.261 34 P C -0.683 176.648 177.300 0.051 0.000 1.183 34 P CA 0.448 63.591 63.100 0.071 0.000 0.761 34 P CB 0.488 32.232 31.700 0.073 0.000 0.785 35 Q N 4.993 124.823 119.800 0.050 0.000 2.721 35 Q HA 0.163 4.502 4.340 -0.003 0.000 0.257 35 Q C -1.417 174.602 176.000 0.031 0.000 1.070 35 Q CA -1.577 54.247 55.803 0.034 0.000 0.910 35 Q CB 1.016 29.772 28.738 0.031 0.000 1.163 35 Q HN 0.428 nan 8.270 nan 0.000 0.501 36 P HA -0.149 nan 4.420 nan 0.000 0.234 36 P C 0.102 177.411 177.300 0.015 0.000 1.162 36 P CA 1.138 64.255 63.100 0.027 0.000 0.759 36 P CB 0.497 32.212 31.700 0.025 0.000 0.813 37 E N -2.100 118.103 120.200 0.004 0.000 2.846 37 E HA 0.117 4.466 4.350 -0.003 0.000 0.211 37 E C 1.101 177.690 176.600 -0.018 0.000 0.975 37 E CA -0.222 56.167 56.400 -0.019 0.000 1.211 37 E CB -0.524 29.156 29.700 -0.032 0.000 1.052 37 E HN -0.085 nan 8.360 nan 0.000 0.487 38 L N 0.232 121.457 121.223 0.003 0.000 2.127 38 L HA -0.016 4.322 4.340 -0.003 0.000 0.211 38 L C 0.910 177.789 176.870 0.014 0.000 1.089 38 L CA 1.845 56.691 54.840 0.011 0.000 0.757 38 L CB 0.121 42.194 42.059 0.024 0.000 0.899 38 L HN 0.254 nan 8.230 nan 0.000 0.434 39 L N -0.608 120.623 121.223 0.013 0.000 3.014 39 L HA 0.157 4.495 4.340 -0.003 0.000 0.263 39 L C 0.586 177.462 176.870 0.010 0.000 1.207 39 L CA -0.288 54.567 54.840 0.024 0.000 1.017 39 L CB -0.158 41.920 42.059 0.033 0.000 1.360 39 L HN 0.126 nan 8.230 nan 0.000 0.560 40 K N 1.011 121.386 120.400 -0.042 0.000 2.569 40 K HA -0.160 4.158 4.320 -0.003 0.000 0.280 40 K C 0.143 176.709 176.600 -0.056 0.000 0.984 40 K CA 0.653 56.858 56.287 -0.138 0.000 1.064 40 K CB 0.160 32.473 32.500 -0.312 0.000 0.866 40 K HN 0.268 nan 8.250 nan 0.000 0.492 41 H N -0.621 118.470 119.070 0.035 0.000 2.992 41 H HA -0.144 4.410 4.556 -0.003 0.000 0.266 41 H C -0.814 174.534 175.328 0.033 0.000 1.200 41 H CA 0.910 56.977 56.048 0.032 0.000 1.135 41 H CB -1.302 28.477 29.762 0.029 0.000 1.282 41 H HN 0.403 nan 8.280 nan 0.000 0.351 42 K N 0.179 120.656 120.400 0.127 0.000 2.156 42 K HA 0.688 5.006 4.320 -0.003 0.000 0.254 42 K C -0.295 176.346 176.600 0.069 0.000 0.950 42 K CA -0.752 55.587 56.287 0.087 0.000 0.849 42 K CB 2.122 34.662 32.500 0.067 0.000 1.100 42 K HN 0.001 nan 8.250 nan 0.000 0.434 43 V N 4.629 124.576 119.914 0.056 0.000 2.487 43 V HA 0.519 4.638 4.120 -0.003 0.000 0.298 43 V C -0.562 175.552 176.094 0.032 0.000 1.028 43 V CA -0.746 61.580 62.300 0.044 0.000 0.860 43 V CB 1.377 33.230 31.823 0.049 0.000 0.991 43 V HN 0.588 nan 8.190 nan 0.000 0.427 44 I N 3.772 124.349 120.570 0.011 0.000 2.436 44 I HA 0.637 4.805 4.170 -0.003 0.000 0.289 44 I C 0.477 176.579 176.117 -0.026 0.000 1.010 44 I CA -0.768 60.526 61.300 -0.010 0.000 1.098 44 I CB 1.986 39.970 38.000 -0.027 0.000 1.266 44 I HN 0.651 nan 8.210 nan 0.000 0.434 45 A N 4.397 127.198 122.820 -0.032 0.000 2.451 45 A HA 0.393 4.711 4.320 -0.003 0.000 0.266 45 A C 0.125 177.629 177.584 -0.134 0.000 1.119 45 A CA 0.033 52.030 52.037 -0.067 0.000 0.786 45 A CB 0.116 19.085 19.000 -0.051 0.000 1.061 45 A HN 0.652 nan 8.150 nan 0.000 0.503 46 S N 1.731 117.344 115.700 -0.145 0.000 2.434 46 S HA 0.301 4.769 4.470 -0.003 0.000 0.318 46 S C -0.499 173.883 174.600 -0.364 0.000 1.062 46 S CA -0.348 57.779 58.200 -0.121 0.000 1.116 46 S CB -0.003 63.203 63.200 0.010 0.000 0.977 46 S HN 0.707 nan 8.310 nan 0.000 0.480 47 C N 5.051 124.045 119.300 -0.509 0.000 2.206 47 C HA 0.472 4.931 4.460 -0.003 0.000 0.324 47 C C -0.311 174.334 174.990 -0.574 0.000 1.120 47 C CA -0.895 57.488 59.018 -1.059 0.000 1.546 47 C CB -1.781 25.494 27.740 -0.774 0.000 2.023 47 C HN 0.726 nan 8.230 nan 0.000 0.448 48 F N 2.587 122.283 119.950 -0.425 0.000 2.332 48 F HA 0.387 4.913 4.527 -0.003 0.000 0.368 48 F C 0.746 176.561 175.800 0.026 0.000 1.110 48 F CA -0.750 57.198 58.000 -0.086 0.000 1.087 48 F CB 0.452 39.419 39.000 -0.056 0.000 1.235 48 F HN 0.528 nan 8.300 nan 0.000 0.470 49 F N 0.345 120.407 119.950 0.187 0.000 2.335 49 F HA 0.034 4.560 4.527 -0.003 0.000 0.296 49 F C 1.305 177.130 175.800 0.042 0.000 1.091 49 F CA 0.432 58.511 58.000 0.132 0.000 1.399 49 F CB 0.163 39.126 39.000 -0.062 0.000 1.067 49 F HN 0.306 nan 8.300 nan 0.000 0.520 50 E N 0.797 121.134 120.200 0.228 0.000 2.191 50 E HA 0.590 4.938 4.350 -0.003 0.000 0.278 50 E C -1.049 175.693 176.600 0.237 0.000 0.972 50 E CA -0.693 55.802 56.400 0.157 0.000 0.804 50 E CB 1.392 31.157 29.700 0.108 0.000 1.110 50 E HN 0.076 nan 8.360 nan 0.000 0.394 51 A N 2.966 125.899 122.820 0.188 0.000 2.337 51 A HA 0.701 5.019 4.320 -0.003 0.000 0.331 51 A C -0.858 176.811 177.584 0.141 0.000 1.137 51 A CA -0.594 51.566 52.037 0.205 0.000 0.807 51 A CB 1.784 20.855 19.000 0.119 0.000 1.250 51 A HN 0.488 nan 8.150 nan 0.000 0.468 52 S N 0.310 116.061 115.700 0.085 0.000 2.461 52 S HA 0.281 4.749 4.470 -0.003 0.000 0.245 52 S C 0.819 175.390 174.600 -0.049 0.000 1.039 52 S CA -0.074 58.159 58.200 0.055 0.000 1.077 52 S CB 0.952 64.269 63.200 0.195 0.000 1.171 52 S HN 0.896 nan 8.310 nan 0.000 0.433 53 T N 3.728 118.264 114.554 -0.030 0.000 2.238 53 T HA -0.319 4.029 4.350 -0.003 0.000 0.209 53 T C 1.882 176.569 174.700 -0.022 0.000 1.608 53 T CA 2.030 64.110 62.100 -0.034 0.000 1.140 53 T CB -0.360 68.509 68.868 0.003 0.000 0.854 53 T HN 0.586 nan 8.240 nan 0.000 0.402 54 R N 0.853 121.374 120.500 0.036 0.000 2.070 54 R HA -0.033 4.305 4.340 -0.003 0.000 0.233 54 R C 3.018 179.368 176.300 0.084 0.000 1.137 54 R CA 1.864 57.997 56.100 0.056 0.000 0.945 54 R CB -1.089 29.266 30.300 0.091 0.000 0.845 54 R HN 0.456 nan 8.270 nan 0.000 0.430 55 T N 0.579 115.231 114.554 0.163 0.000 2.788 55 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 55 T C 1.755 176.602 174.700 0.245 0.000 1.044 55 T CA 1.329 63.606 62.100 0.296 0.000 1.139 55 T CB -0.171 68.987 68.868 0.483 0.000 0.867 55 T HN 0.253 nan 8.240 nan 0.000 0.454 56 R N 0.591 120.998 120.500 -0.156 0.000 2.070 56 R HA 0.008 4.347 4.340 -0.003 0.000 0.232 56 R C 2.423 178.624 176.300 -0.165 0.000 1.138 56 R CA 1.286 57.056 56.100 -0.551 0.000 0.936 56 R CB -0.454 29.285 30.300 -0.935 0.000 0.839 56 R HN 0.342 nan 8.270 nan 0.000 0.429 57 L N 0.162 121.320 121.223 -0.108 0.000 2.083 57 L HA -0.159 4.180 4.340 -0.003 0.000 0.209 57 L C 2.701 179.573 176.870 0.003 0.000 1.083 57 L CA 1.246 56.062 54.840 -0.040 0.000 0.752 57 L CB -0.533 41.503 42.059 -0.039 0.000 0.899 57 L HN 0.306 nan 8.230 nan 0.000 0.433 58 S N 0.094 115.803 115.700 0.015 0.000 2.351 58 S HA -0.217 4.251 4.470 -0.003 0.000 0.220 58 S C 1.988 176.599 174.600 0.018 0.000 1.035 58 S CA 1.546 59.738 58.200 -0.014 0.000 1.031 58 S CB -0.364 62.820 63.200 -0.026 0.000 0.928 58 S HN 0.317 nan 8.310 nan 0.000 0.433 59 F N 1.350 121.298 119.950 -0.003 0.000 2.102 59 F HA -0.067 4.459 4.527 -0.003 0.000 0.298 59 F C 2.914 178.690 175.800 -0.041 0.000 1.105 59 F CA 1.710 59.713 58.000 0.006 0.000 1.239 59 F CB -0.391 38.659 39.000 0.083 0.000 0.991 59 F HN 0.281 nan 8.300 nan 0.000 0.474 60 Q N -0.655 119.238 119.800 0.154 0.000 2.135 60 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 60 Q C 2.057 178.064 176.000 0.010 0.000 0.981 60 Q CA 2.100 57.915 55.803 0.020 0.000 0.856 60 Q CB -0.328 28.427 28.738 0.027 0.000 0.902 60 Q HN 0.321 nan 8.270 nan 0.000 0.425 61 T N -0.175 114.416 114.554 0.061 0.000 2.857 61 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 61 T C 1.970 176.679 174.700 0.015 0.000 1.048 61 T CA 1.202 63.343 62.100 0.070 0.000 1.139 61 T CB -0.082 68.791 68.868 0.009 0.000 0.874 61 T HN 0.197 nan 8.240 nan 0.000 0.455 62 S N 1.471 117.161 115.700 -0.017 0.000 2.382 62 S HA -0.043 4.425 4.470 -0.003 0.000 0.228 62 S C 2.067 176.660 174.600 -0.010 0.000 1.027 62 S CA 1.160 59.342 58.200 -0.031 0.000 0.991 62 S CB -0.348 62.827 63.200 -0.041 0.000 0.823 62 S HN 0.446 nan 8.310 nan 0.000 0.469 63 M N 0.374 119.948 119.600 -0.043 0.000 2.132 63 M HA -0.108 4.371 4.480 -0.003 0.000 0.263 63 M C 2.014 178.209 176.300 -0.174 0.000 1.065 63 M CA 1.540 56.768 55.300 -0.120 0.000 1.122 63 M CB -0.569 31.909 32.600 -0.203 0.000 1.365 63 M HN 0.377 nan 8.290 nan 0.000 0.411 64 H N -0.910 118.178 119.070 0.029 0.000 2.357 64 H HA -0.050 4.505 4.556 -0.003 0.000 0.301 64 H C 2.105 177.438 175.328 0.009 0.000 1.082 64 H CA 0.997 57.054 56.048 0.015 0.000 1.342 64 H CB 0.063 29.829 29.762 0.006 0.000 1.389 64 H HN 0.114 nan 8.280 nan 0.000 0.511 65 R N 0.359 120.918 120.500 0.097 0.000 2.241 65 R HA -0.022 4.316 4.340 -0.003 0.000 0.224 65 R C 1.206 177.536 176.300 0.050 0.000 1.101 65 R CA 0.703 56.839 56.100 0.059 0.000 0.995 65 R CB 0.022 30.335 30.300 0.022 0.000 0.870 65 R HN 0.349 nan 8.270 nan 0.000 0.463 66 L N -2.120 119.128 121.223 0.041 0.000 2.693 66 L HA 0.302 4.641 4.340 -0.003 0.000 0.235 66 L C 1.093 177.979 176.870 0.028 0.000 1.127 66 L CA 0.408 55.269 54.840 0.034 0.000 0.914 66 L CB 0.702 42.780 42.059 0.031 0.000 1.193 66 L HN 0.454 nan 8.230 nan 0.000 0.502 67 G N 0.196 109.020 108.800 0.040 0.000 2.254 67 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.225 67 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.225 67 G C 0.552 175.478 174.900 0.043 0.000 1.003 67 G CA -0.041 45.080 45.100 0.034 0.000 0.622 67 G HN 0.441 nan 8.290 nan 0.000 0.507 68 A N 0.352 123.187 122.820 0.024 0.000 2.448 68 A HA 0.669 4.988 4.320 -0.003 0.000 0.239 68 A C 0.820 178.423 177.584 0.032 0.000 1.080 68 A CA 1.251 53.300 52.037 0.020 0.000 0.779 68 A CB 0.375 19.372 19.000 -0.006 0.000 1.026 68 A HN 1.072 nan 8.150 nan 0.000 0.499 69 S N -0.833 114.898 115.700 0.050 0.000 2.578 69 S HA 0.531 4.999 4.470 -0.003 0.000 0.283 69 S C -0.314 174.297 174.600 0.020 0.000 1.195 69 S CA -0.518 57.725 58.200 0.072 0.000 1.050 69 S CB 1.242 64.491 63.200 0.082 0.000 1.012 69 S HN 0.582 nan 8.310 nan 0.000 0.511 70 V N 3.444 123.379 119.914 0.035 0.000 2.513 70 V HA 0.625 4.743 4.120 -0.003 0.000 0.299 70 V C -0.076 176.036 176.094 0.031 0.000 1.035 70 V CA -0.733 61.569 62.300 0.004 0.000 0.889 70 V CB 1.349 33.161 31.823 -0.019 0.000 0.988 70 V HN 0.726 nan 8.190 nan 0.000 0.440 71 V N 1.344 121.267 119.914 0.016 0.000 2.960 71 V HA 1.155 5.273 4.120 -0.003 0.000 0.315 71 V C 0.251 176.349 176.094 0.007 0.000 1.087 71 V CA 0.127 62.442 62.300 0.026 0.000 0.982 71 V CB 1.336 33.180 31.823 0.035 0.000 1.039 71 V HN 1.275 nan 8.190 nan 0.000 0.437 72 G N 1.149 109.969 108.800 0.033 0.000 2.356 72 G HA2 0.692 4.651 3.960 -0.003 0.000 0.281 72 G HA3 0.692 4.651 3.960 -0.003 0.000 0.281 72 G C -1.479 173.506 174.900 0.143 0.000 1.246 72 G CA 0.039 45.117 45.100 -0.037 0.000 0.889 72 G HN 2.001 nan 8.290 nan 0.000 0.486 73 F N -1.700 118.230 119.950 -0.032 0.000 2.807 73 F HA 0.832 5.357 4.527 -0.003 0.000 0.316 73 F C -0.461 175.319 175.800 -0.033 0.000 1.162 73 F CA -0.915 57.047 58.000 -0.063 0.000 0.910 73 F CB 1.053 39.972 39.000 -0.136 0.000 1.314 73 F HN 0.786 nan 8.300 nan 0.000 0.454 74 S N -0.099 115.767 115.700 0.276 0.000 2.632 74 S HA 0.819 5.288 4.470 -0.003 0.000 0.289 74 S C -1.744 172.956 174.600 0.166 0.000 1.115 74 S CA -0.522 57.797 58.200 0.200 0.000 0.889 74 S CB 2.535 65.784 63.200 0.081 0.000 1.116 74 S HN 1.090 nan 8.310 nan 0.000 0.486 75 D N -1.735 118.744 120.400 0.131 0.000 2.804 75 D HA 0.599 5.237 4.640 -0.003 0.000 0.309 75 D C -0.351 175.997 176.300 0.081 0.000 1.311 75 D CA -0.294 53.748 54.000 0.070 0.000 0.765 75 D CB 0.389 41.199 40.800 0.018 0.000 1.293 75 D HN 0.381 nan 8.370 nan 0.000 0.434 76 S N -1.608 114.123 115.700 0.051 0.000 2.709 76 S HA 0.200 4.669 4.470 -0.003 0.000 0.121 76 S C 0.740 175.351 174.600 0.018 0.000 0.686 76 S CA 0.407 58.630 58.200 0.038 0.000 1.635 76 S CB -0.853 62.368 63.200 0.036 0.000 0.964 76 S HN 0.690 nan 8.310 nan 0.000 0.538 77 A N 1.361 124.188 122.820 0.011 0.000 1.909 77 A HA 0.608 4.927 4.320 -0.003 0.000 0.209 77 A C 0.710 178.290 177.584 -0.008 0.000 1.247 77 A CA 1.061 53.098 52.037 0.000 0.000 0.660 77 A CB 0.106 19.105 19.000 -0.002 0.000 0.910 77 A HN 0.416 nan 8.150 nan 0.000 0.465 78 N N -4.727 113.964 118.700 -0.016 0.000 3.644 78 N HA 0.122 4.860 4.740 -0.003 0.000 0.259 78 N C -0.286 175.189 175.510 -0.058 0.000 1.323 78 N CA 0.972 54.002 53.050 -0.034 0.000 0.772 78 N CB 0.087 38.557 38.487 -0.029 0.000 1.574 78 N HN 0.377 nan 8.380 nan 0.000 0.387 79 T N -3.140 111.365 114.554 -0.083 0.000 3.862 79 T HA 0.170 4.519 4.350 -0.003 0.000 0.336 79 T C -0.426 174.207 174.700 -0.111 0.000 0.879 79 T CA 0.107 62.151 62.100 -0.094 0.000 1.162 79 T CB -0.304 68.488 68.868 -0.126 0.000 1.015 79 T HN 0.496 nan 8.240 nan 0.000 0.597 80 S N 1.216 116.821 115.700 -0.157 0.000 2.550 80 S HA 0.618 5.086 4.470 -0.003 0.000 0.270 80 S C -1.267 173.258 174.600 -0.126 0.000 1.145 80 S CA -0.975 57.138 58.200 -0.146 0.000 0.852 80 S CB 1.424 64.499 63.200 -0.207 0.000 1.119 80 S HN 0.527 nan 8.310 nan 0.000 0.465 81 L N 2.314 123.492 121.223 -0.076 0.000 3.049 81 L HA 0.105 4.444 4.340 -0.003 0.000 0.302 81 L C 0.904 177.754 176.870 -0.033 0.000 0.961 81 L CA 1.212 56.025 54.840 -0.045 0.000 1.022 81 L CB -2.554 39.490 42.059 -0.026 0.000 1.553 81 L HN 0.932 nan 8.230 nan 0.000 0.439 82 G N 3.156 111.944 108.800 -0.020 0.000 1.787 82 G HA2 0.312 4.271 3.960 -0.003 0.000 0.235 82 G HA3 0.312 4.271 3.960 -0.003 0.000 0.235 82 G C -0.077 174.827 174.900 0.006 0.000 1.736 82 G CA -0.334 44.772 45.100 0.011 0.000 0.927 82 G HN 0.395 nan 8.290 nan 0.000 0.646 83 K N 0.071 120.465 120.400 -0.010 0.000 2.602 83 K HA 0.026 4.345 4.320 -0.003 0.000 0.197 83 K C 0.515 177.102 176.600 -0.023 0.000 2.527 83 K CA 0.580 56.857 56.287 -0.017 0.000 1.397 83 K CB -0.182 32.309 32.500 -0.016 0.000 2.793 83 K HN 0.554 nan 8.250 nan 0.000 0.447 84 K N -0.080 120.307 120.400 -0.022 0.000 2.177 84 K HA 0.446 4.765 4.320 -0.003 0.000 0.238 84 K C 0.944 177.527 176.600 -0.028 0.000 1.015 84 K CA 0.178 56.450 56.287 -0.025 0.000 0.922 84 K CB 0.557 33.044 32.500 -0.021 0.000 1.127 84 K HN 0.317 nan 8.250 nan 0.000 0.469 85 G N 0.702 109.483 108.800 -0.032 0.000 3.025 85 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.235 85 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.235 85 G C 0.366 175.238 174.900 -0.045 0.000 1.142 85 G CA 1.483 46.561 45.100 -0.037 0.000 0.964 85 G HN 0.646 nan 8.290 nan 0.000 0.671 86 E N 2.147 122.323 120.200 -0.038 0.000 2.029 86 E HA 0.467 4.815 4.350 -0.003 0.000 0.276 86 E C 0.916 177.483 176.600 -0.056 0.000 1.163 86 E CA 0.359 56.735 56.400 -0.041 0.000 0.909 86 E CB 0.023 29.711 29.700 -0.019 0.000 1.046 86 E HN 0.443 nan 8.360 nan 0.000 0.406 87 T N 1.650 116.150 114.554 -0.091 0.000 2.904 87 T HA 0.090 4.438 4.350 -0.003 0.000 0.290 87 T C 1.106 175.714 174.700 -0.153 0.000 1.018 87 T CA -0.861 61.162 62.100 -0.130 0.000 1.075 87 T CB 1.050 69.816 68.868 -0.170 0.000 0.986 87 T HN 0.436 nan 8.240 nan 0.000 0.523 88 L N 1.943 123.060 121.223 -0.176 0.000 2.079 88 L HA 0.063 4.402 4.340 -0.003 0.000 0.210 88 L C 2.677 179.401 176.870 -0.243 0.000 1.081 88 L CA 2.230 56.958 54.840 -0.185 0.000 0.752 88 L CB -1.470 40.448 42.059 -0.235 0.000 0.896 88 L HN 0.946 nan 8.230 nan 0.000 0.433 89 A N -0.822 121.738 122.820 -0.434 0.000 1.883 89 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 89 A C 2.030 179.212 177.584 -0.669 0.000 1.186 89 A CA 2.062 53.509 52.037 -0.984 0.000 0.624 89 A CB -0.856 17.338 19.000 -1.342 0.000 0.822 89 A HN 0.505 nan 8.150 nan 0.000 0.444 90 D N -1.021 119.149 120.400 -0.383 0.000 2.224 90 D HA -0.042 4.596 4.640 -0.003 0.000 0.205 90 D C 1.949 178.183 176.300 -0.110 0.000 0.965 90 D CA 1.574 55.450 54.000 -0.207 0.000 0.852 90 D CB -0.329 40.386 40.800 -0.141 0.000 0.947 90 D HN 0.440 nan 8.370 nan 0.000 0.494 91 T N 0.692 115.202 114.554 -0.072 0.000 2.851 91 T HA -0.016 4.332 4.350 -0.003 0.000 0.262 91 T C 1.924 176.646 174.700 0.036 0.000 1.043 91 T CA 0.276 62.395 62.100 0.031 0.000 1.140 91 T CB 0.288 69.242 68.868 0.144 0.000 0.872 91 T HN 0.076 nan 8.240 nan 0.000 0.446 92 I N 1.459 122.035 120.570 0.009 0.000 2.333 92 I HA -0.034 4.135 4.170 -0.003 0.000 0.246 92 I C 2.624 178.759 176.117 0.029 0.000 1.106 92 I CA 0.857 62.187 61.300 0.050 0.000 1.411 92 I CB -1.410 36.645 38.000 0.092 0.000 1.082 92 I HN 0.158 nan 8.210 nan 0.000 0.420 93 S N 0.920 116.629 115.700 0.016 0.000 2.389 93 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 93 S C 2.152 176.709 174.600 -0.072 0.000 1.052 93 S CA 1.671 59.882 58.200 0.019 0.000 1.053 93 S CB -0.252 62.950 63.200 0.003 0.000 0.886 93 S HN 0.281 nan 8.310 nan 0.000 0.456 94 V N 0.853 120.686 119.914 -0.134 0.000 2.446 94 V HA 0.052 4.170 4.120 -0.003 0.000 0.244 94 V C 1.945 177.712 176.094 -0.545 0.000 1.039 94 V CA 1.017 63.138 62.300 -0.300 0.000 1.045 94 V CB -0.466 31.222 31.823 -0.225 0.000 0.681 94 V HN 0.416 nan 8.190 nan 0.000 0.459 95 I N 1.386 121.777 120.570 -0.298 0.000 2.394 95 I HA -0.163 4.005 4.170 -0.003 0.000 0.251 95 I C 2.359 178.391 176.117 -0.143 0.000 1.136 95 I CA 1.571 62.737 61.300 -0.224 0.000 1.425 95 I CB -0.220 37.814 38.000 0.058 0.000 1.079 95 I HN 0.429 nan 8.210 nan 0.000 0.425 96 S N -1.476 114.171 115.700 -0.087 0.000 2.603 96 S HA -0.073 4.396 4.470 -0.003 0.000 0.229 96 S C 1.674 176.251 174.600 -0.038 0.000 0.972 96 S CA 0.787 58.972 58.200 -0.024 0.000 0.935 96 S CB -0.366 62.843 63.200 0.014 0.000 0.769 96 S HN 0.300 nan 8.310 nan 0.000 0.536 97 T N 0.506 114.978 114.554 -0.138 0.000 3.081 97 T HA 0.222 4.570 4.350 -0.003 0.000 0.255 97 T C 0.447 175.194 174.700 0.079 0.000 1.113 97 T CA 0.470 62.519 62.100 -0.084 0.000 1.082 97 T CB -0.129 68.626 68.868 -0.189 0.000 0.939 97 T HN 0.573 nan 8.240 nan 0.000 0.506 98 Y N 0.242 120.563 120.300 0.036 0.000 2.539 98 Y HA 0.404 4.953 4.550 -0.003 0.000 0.284 98 Y C 1.029 176.945 175.900 0.026 0.000 1.134 98 Y CA -1.044 57.075 58.100 0.032 0.000 1.251 98 Y CB -0.389 38.094 38.460 0.038 0.000 1.260 98 Y HN 0.039 nan 8.280 nan 0.000 0.528 99 V N -2.291 117.739 119.914 0.193 0.000 3.103 99 V HA 0.499 4.617 4.120 -0.003 0.000 0.318 99 V C 0.302 176.436 176.094 0.067 0.000 1.114 99 V CA -0.765 61.602 62.300 0.111 0.000 1.020 99 V CB 1.993 33.871 31.823 0.091 0.000 1.085 99 V HN -0.036 nan 8.190 nan 0.000 0.446 100 D N 1.042 121.471 120.400 0.048 0.000 2.348 100 D HA 0.489 5.128 4.640 -0.003 0.000 0.211 100 D C 0.541 176.847 176.300 0.010 0.000 0.998 100 D CA 1.534 55.552 54.000 0.030 0.000 0.873 100 D CB 1.035 41.857 40.800 0.037 0.000 0.925 100 D HN 1.045 nan 8.370 nan 0.000 0.524 101 A N 0.142 122.967 122.820 0.009 0.000 2.590 101 A HA 0.549 4.868 4.320 -0.003 0.000 0.296 101 A C -1.564 176.009 177.584 -0.019 0.000 1.050 101 A CA -0.660 51.372 52.037 -0.008 0.000 0.697 101 A CB 0.789 19.784 19.000 -0.009 0.000 1.277 101 A HN 0.006 nan 8.150 nan 0.000 0.411 102 I N 1.750 122.304 120.570 -0.026 0.000 2.389 102 I HA 0.475 4.643 4.170 -0.003 0.000 0.288 102 I C -0.703 175.345 176.117 -0.115 0.000 0.999 102 I CA -1.046 60.220 61.300 -0.057 0.000 1.129 102 I CB 1.914 39.905 38.000 -0.014 0.000 1.288 102 I HN 0.335 nan 8.210 nan 0.000 0.444 103 V N 7.477 127.264 119.914 -0.212 0.000 2.398 103 V HA 0.505 4.623 4.120 -0.003 0.000 0.286 103 V C 0.008 175.887 176.094 -0.359 0.000 1.026 103 V CA -0.450 61.641 62.300 -0.348 0.000 0.868 103 V CB 1.506 32.931 31.823 -0.663 0.000 0.982 103 V HN 0.732 nan 8.190 nan 0.000 0.443 104 M N 4.360 123.755 119.600 -0.342 0.000 2.263 104 M HA 0.692 5.171 4.480 -0.003 0.000 0.295 104 M C -0.772 175.243 176.300 -0.474 0.000 1.028 104 M CA -0.717 54.352 55.300 -0.384 0.000 0.921 104 M CB 2.065 34.615 32.600 -0.083 0.000 1.601 104 M HN 0.504 nan 8.290 nan 0.000 0.440 105 R N 1.902 121.917 120.500 -0.807 0.000 2.346 105 R HA 0.581 4.919 4.340 -0.003 0.000 0.311 105 R C -1.769 174.527 176.300 -0.008 0.000 0.983 105 R CA -0.235 55.598 56.100 -0.444 0.000 0.880 105 R CB 1.081 31.025 30.300 -0.593 0.000 1.100 105 R HN 0.986 nan 8.270 nan 0.000 0.453 106 H N 3.932 122.974 119.070 -0.047 0.000 2.851 106 H HA 0.322 4.876 4.556 -0.003 0.000 0.372 106 H C -1.881 173.442 175.328 -0.009 0.000 1.158 106 H CA -2.065 53.994 56.048 0.018 0.000 1.159 106 H CB 2.645 32.365 29.762 -0.070 0.000 1.757 106 H HN 0.451 nan 8.280 nan 0.000 0.546 107 P HA -0.131 nan 4.420 nan 0.000 0.225 107 P C -0.465 176.919 177.300 0.140 0.000 1.148 107 P CA 1.025 64.174 63.100 0.083 0.000 0.779 107 P CB 0.667 32.361 31.700 -0.010 0.000 0.780 108 Q N 0.455 120.429 119.800 0.290 0.000 2.316 108 Q HA 0.262 4.600 4.340 -0.003 0.000 0.264 108 Q C -0.545 175.464 176.000 0.016 0.000 0.987 108 Q CA -0.734 55.139 55.803 0.117 0.000 0.852 108 Q CB 1.542 30.339 28.738 0.098 0.000 1.287 108 Q HN 0.046 nan 8.270 nan 0.000 0.448 109 E N 0.331 120.535 120.200 0.006 0.000 2.376 109 E HA 0.259 4.607 4.350 -0.003 0.000 0.266 109 E C 0.815 177.384 176.600 -0.052 0.000 1.009 109 E CA 1.067 57.458 56.400 -0.015 0.000 0.902 109 E CB 0.418 30.118 29.700 0.001 0.000 0.972 109 E HN 0.887 nan 8.360 nan 0.000 0.439 110 G N 1.825 110.586 108.800 -0.065 0.000 2.179 110 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.220 110 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.220 110 G C 1.050 175.871 174.900 -0.131 0.000 0.990 110 G CA 0.283 45.334 45.100 -0.082 0.000 0.646 110 G HN 0.649 nan 8.290 nan 0.000 0.517 111 A N 0.356 123.056 122.820 -0.199 0.000 1.969 111 A HA 0.486 4.804 4.320 -0.003 0.000 0.218 111 A C 2.703 180.156 177.584 -0.220 0.000 1.169 111 A CA 2.456 54.294 52.037 -0.332 0.000 0.635 111 A CB -0.609 17.999 19.000 -0.653 0.000 0.810 111 A HN 1.711 nan 8.150 nan 0.000 0.445 112 A N -0.491 122.244 122.820 -0.143 0.000 2.016 112 A HA 0.010 4.329 4.320 -0.003 0.000 0.217 112 A C 2.151 179.665 177.584 -0.116 0.000 1.162 112 A CA 1.426 53.400 52.037 -0.104 0.000 0.662 112 A CB -0.341 18.620 19.000 -0.065 0.000 0.812 112 A HN 0.538 nan 8.150 nan 0.000 0.450 113 R N -0.520 119.912 120.500 -0.114 0.000 2.075 113 R HA 0.045 4.383 4.340 -0.003 0.000 0.226 113 R C 1.993 178.221 176.300 -0.120 0.000 1.114 113 R CA 1.275 57.296 56.100 -0.132 0.000 0.972 113 R CB -0.448 29.793 30.300 -0.097 0.000 0.869 113 R HN 0.428 nan 8.270 nan 0.000 0.437 114 L N 0.609 121.784 121.223 -0.080 0.000 2.012 114 L HA -0.145 4.194 4.340 -0.003 0.000 0.210 114 L C 2.361 179.272 176.870 0.070 0.000 1.073 114 L CA 2.024 56.861 54.840 -0.006 0.000 0.748 114 L CB -0.523 41.531 42.059 -0.008 0.000 0.891 114 L HN 0.340 nan 8.230 nan 0.000 0.431 115 A N -1.367 121.458 122.820 0.009 0.000 1.958 115 A HA -0.306 4.012 4.320 -0.003 0.000 0.221 115 A C 2.284 179.878 177.584 0.016 0.000 1.178 115 A CA 2.568 54.636 52.037 0.050 0.000 0.642 115 A CB -1.337 17.656 19.000 -0.013 0.000 0.816 115 A HN 0.535 nan 8.150 nan 0.000 0.453 116 T N -0.036 114.426 114.554 -0.153 0.000 2.929 116 T HA -0.103 4.245 4.350 -0.003 0.000 0.271 116 T C 1.297 175.851 174.700 -0.244 0.000 1.085 116 T CA 1.593 63.472 62.100 -0.368 0.000 1.125 116 T CB -0.261 68.232 68.868 -0.625 0.000 0.874 116 T HN 0.730 nan 8.240 nan 0.000 0.494 117 E N -0.750 119.294 120.200 -0.261 0.000 2.465 117 E HA 0.143 4.491 4.350 -0.003 0.000 0.191 117 E C 0.289 176.402 176.600 -0.812 0.000 1.053 117 E CA 0.190 56.295 56.400 -0.491 0.000 0.869 117 E CB 0.258 29.599 29.700 -0.598 0.000 0.977 117 E HN 0.535 nan 8.360 nan 0.000 0.483 118 F N -0.567 119.356 119.950 -0.044 0.000 2.856 118 F HA 0.063 4.588 4.527 -0.003 0.000 0.338 118 F C 1.643 177.432 175.800 -0.018 0.000 1.100 118 F CA -0.196 57.785 58.000 -0.032 0.000 1.150 118 F CB 1.047 40.022 39.000 -0.041 0.000 1.101 118 F HN -0.063 nan 8.300 nan 0.000 0.548 119 S N -0.865 114.893 115.700 0.098 0.000 2.597 119 S HA 0.507 4.975 4.470 -0.003 0.000 0.224 119 S C 1.439 176.074 174.600 0.058 0.000 0.955 119 S CA 0.226 58.480 58.200 0.090 0.000 0.933 119 S CB -0.357 62.912 63.200 0.115 0.000 0.788 119 S HN 0.520 nan 8.310 nan 0.000 0.488 120 G N 3.026 111.845 108.800 0.031 0.000 2.622 120 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.307 120 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.307 120 G C 0.293 175.198 174.900 0.008 0.000 1.226 120 G CA 0.552 45.658 45.100 0.010 0.000 0.997 120 G HN 0.550 nan 8.290 nan 0.000 0.551 121 N N -0.162 118.530 118.700 -0.014 0.000 2.279 121 N HA 0.417 5.156 4.740 -0.003 0.000 0.226 121 N C -0.085 175.370 175.510 -0.090 0.000 1.126 121 N CA -0.052 52.966 53.050 -0.053 0.000 0.846 121 N CB 0.696 39.146 38.487 -0.062 0.000 1.050 121 N HN 0.386 nan 8.380 nan 0.000 0.502 122 V N 2.749 122.641 119.914 -0.037 0.000 2.427 122 V HA 0.224 4.343 4.120 -0.003 0.000 0.268 122 V C -1.984 174.083 176.094 -0.046 0.000 1.046 122 V CA -1.617 60.661 62.300 -0.037 0.000 0.970 122 V CB 0.778 32.607 31.823 0.009 0.000 1.001 122 V HN 0.080 nan 8.190 nan 0.000 0.476 123 P HA 0.206 nan 4.420 nan 0.000 0.272 123 P C -0.635 176.725 177.300 0.099 0.000 1.223 123 P CA 0.073 63.061 63.100 -0.185 0.000 0.784 123 P CB 0.927 32.489 31.700 -0.229 0.000 0.923 124 V N 2.988 123.110 119.914 0.345 0.000 2.769 124 V HA 0.640 4.758 4.120 -0.003 0.000 0.312 124 V C -1.516 174.642 176.094 0.106 0.000 1.061 124 V CA -0.955 61.433 62.300 0.147 0.000 0.931 124 V CB 1.529 33.402 31.823 0.084 0.000 1.010 124 V HN 0.193 nan 8.190 nan 0.000 0.433 125 L N 4.810 126.047 121.223 0.022 0.000 2.343 125 L HA 0.533 4.871 4.340 -0.003 0.000 0.278 125 L C -0.109 176.757 176.870 -0.006 0.000 0.996 125 L CA -0.264 54.596 54.840 0.033 0.000 0.831 125 L CB 1.554 43.627 42.059 0.023 0.000 1.232 125 L HN 0.764 nan 8.230 nan 0.000 0.413 126 N N 2.203 120.936 118.700 0.056 0.000 2.405 126 N HA 0.280 5.019 4.740 -0.003 0.000 0.260 126 N C 0.515 176.103 175.510 0.130 0.000 1.152 126 N CA 0.167 53.246 53.050 0.048 0.000 0.948 126 N CB 1.649 40.174 38.487 0.063 0.000 1.111 126 N HN 0.707 nan 8.380 nan 0.000 0.485 127 A N 2.372 125.206 122.820 0.023 0.000 2.308 127 A HA 0.496 4.814 4.320 -0.003 0.000 0.217 127 A C 0.692 178.253 177.584 -0.037 0.000 1.216 127 A CA 0.389 52.494 52.037 0.113 0.000 0.864 127 A CB -0.555 18.377 19.000 -0.115 0.000 0.902 127 A HN 0.838 nan 8.150 nan 0.000 0.499 128 G N 0.718 109.489 108.800 -0.049 0.000 2.542 128 G HA2 0.380 4.338 3.960 -0.003 0.000 0.391 128 G HA3 0.380 4.338 3.960 -0.003 0.000 0.391 128 G C -1.874 173.002 174.900 -0.041 0.000 1.551 128 G CA -0.281 44.746 45.100 -0.121 0.000 0.946 128 G HN 0.466 nan 8.290 nan 0.000 0.662 129 D N 1.411 121.812 120.400 0.003 0.000 2.473 129 D HA 0.653 5.291 4.640 -0.003 0.000 0.253 129 D C 1.130 177.447 176.300 0.027 0.000 1.233 129 D CA 0.512 54.518 54.000 0.010 0.000 0.908 129 D CB 0.837 41.624 40.800 -0.022 0.000 1.170 129 D HN 1.884 nan 8.370 nan 0.000 0.558 130 G N 2.786 111.610 108.800 0.041 0.000 2.596 130 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.295 130 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.295 130 G C 0.805 175.736 174.900 0.053 0.000 1.240 130 G CA 0.734 45.861 45.100 0.045 0.000 0.985 130 G HN 1.235 nan 8.290 nan 0.000 0.555 131 S N 0.603 116.344 115.700 0.068 0.000 2.605 131 S HA 0.196 4.665 4.470 -0.003 0.000 0.217 131 S C 1.332 176.005 174.600 0.121 0.000 0.958 131 S CA 1.085 59.347 58.200 0.103 0.000 0.919 131 S CB 0.338 63.612 63.200 0.124 0.000 0.780 131 S HN 0.839 nan 8.310 nan 0.000 0.507 132 N N 1.575 120.330 118.700 0.091 0.000 2.288 132 N HA 0.087 4.826 4.740 -0.003 0.000 0.199 132 N C 0.201 175.782 175.510 0.117 0.000 1.043 132 N CA 0.972 54.078 53.050 0.092 0.000 0.947 132 N CB 0.056 38.573 38.487 0.049 0.000 1.140 132 N HN 0.229 nan 8.380 nan 0.000 0.490 133 Q N -0.843 119.020 119.800 0.105 0.000 2.351 133 Q HA 0.267 4.605 4.340 -0.003 0.000 0.273 133 Q C -1.099 175.024 176.000 0.206 0.000 1.077 133 Q CA -0.411 55.474 55.803 0.136 0.000 0.843 133 Q CB 1.779 30.576 28.738 0.099 0.000 1.367 133 Q HN 0.554 nan 8.270 nan 0.000 0.449 134 H N 1.000 120.124 119.070 0.090 0.000 3.225 134 H HA 0.180 4.734 4.556 -0.003 0.000 0.205 134 H C -2.183 173.214 175.328 0.116 0.000 1.314 134 H CA -1.449 54.664 56.048 0.109 0.000 1.336 134 H CB 0.484 30.315 29.762 0.116 0.000 2.276 134 H HN 0.290 nan 8.280 nan 0.000 0.535 135 P HA -0.122 nan 4.420 nan 0.000 0.222 135 P C 1.343 178.675 177.300 0.053 0.000 1.147 135 P CA 1.376 64.534 63.100 0.097 0.000 0.790 135 P CB 0.177 31.944 31.700 0.110 0.000 0.780 136 T N -1.940 112.654 114.554 0.068 0.000 2.777 136 T HA -0.199 4.149 4.350 -0.003 0.000 0.266 136 T C 2.082 176.724 174.700 -0.098 0.000 1.040 136 T CA 1.255 63.367 62.100 0.020 0.000 1.141 136 T CB -0.964 67.996 68.868 0.153 0.000 0.868 136 T HN 0.061 nan 8.240 nan 0.000 0.444 137 Q N 1.755 121.375 119.800 -0.300 0.000 2.061 137 Q HA -0.117 4.221 4.340 -0.003 0.000 0.204 137 Q C 2.291 178.250 176.000 -0.069 0.000 0.984 137 Q CA 2.466 58.098 55.803 -0.285 0.000 0.846 137 Q CB -1.262 27.095 28.738 -0.636 0.000 0.902 137 Q HN 0.582 nan 8.270 nan 0.000 0.421 138 T N 0.853 115.378 114.554 -0.048 0.000 2.788 138 T HA -0.086 4.262 4.350 -0.003 0.000 0.268 138 T C 1.750 176.490 174.700 0.066 0.000 1.044 138 T CA 1.312 63.429 62.100 0.029 0.000 1.139 138 T CB -0.252 68.637 68.868 0.035 0.000 0.867 138 T HN 0.217 nan 8.240 nan 0.000 0.454 139 L N 0.874 122.129 121.223 0.052 0.000 2.046 139 L HA -0.064 4.275 4.340 -0.003 0.000 0.208 139 L C 2.345 179.271 176.870 0.094 0.000 1.077 139 L CA 1.067 55.951 54.840 0.072 0.000 0.747 139 L CB -0.650 41.432 42.059 0.039 0.000 0.896 139 L HN 0.338 nan 8.230 nan 0.000 0.432 140 L N -3.873 117.391 121.223 0.068 0.000 2.395 140 L HA 0.021 4.359 4.340 -0.003 0.000 0.218 140 L C 1.635 178.633 176.870 0.214 0.000 1.130 140 L CA 1.261 56.182 54.840 0.134 0.000 0.826 140 L CB -0.627 41.482 42.059 0.084 0.000 0.941 140 L HN 0.025 nan 8.230 nan 0.000 0.451 141 D N 0.762 121.272 120.400 0.182 0.000 2.162 141 D HA -0.026 4.612 4.640 -0.003 0.000 0.203 141 D C 2.320 178.729 176.300 0.182 0.000 0.967 141 D CA 1.372 55.504 54.000 0.219 0.000 0.840 141 D CB -0.036 40.897 40.800 0.222 0.000 0.972 141 D HN 0.423 nan 8.370 nan 0.000 0.482 142 L N -0.315 120.997 121.223 0.149 0.000 2.072 142 L HA -0.063 4.275 4.340 -0.003 0.000 0.205 142 L C 2.338 179.301 176.870 0.156 0.000 1.079 142 L CA 0.620 55.526 54.840 0.109 0.000 0.752 142 L CB -0.413 41.710 42.059 0.107 0.000 0.906 142 L HN -0.060 nan 8.230 nan 0.000 0.436 143 F N 0.603 120.585 119.950 0.054 0.000 2.269 143 F HA -0.215 4.311 4.527 -0.002 0.000 0.301 143 F C 2.280 178.122 175.800 0.070 0.000 1.082 143 F CA 1.585 59.619 58.000 0.056 0.000 1.360 143 F CB -0.034 39.014 39.000 0.080 0.000 1.041 143 F HN -0.053 nan 8.300 nan 0.000 0.512 144 T N 0.627 115.314 114.554 0.221 0.000 2.978 144 T HA 0.002 4.351 4.350 -0.003 0.000 0.262 144 T C 1.949 176.667 174.700 0.029 0.000 1.063 144 T CA 1.234 63.427 62.100 0.154 0.000 1.140 144 T CB -0.146 68.898 68.868 0.293 0.000 0.886 144 T HN 0.183 nan 8.240 nan 0.000 0.470 145 I N 1.182 121.772 120.570 0.033 0.000 2.133 145 I HA -0.201 3.968 4.170 -0.003 0.000 0.238 145 I C 2.812 178.859 176.117 -0.117 0.000 1.074 145 I CA 1.375 62.655 61.300 -0.034 0.000 1.342 145 I CB -0.396 37.593 38.000 -0.018 0.000 1.053 145 I HN 0.205 nan 8.210 nan 0.000 0.404 146 Q N 0.495 120.211 119.800 -0.140 0.000 2.112 146 Q HA -0.321 4.017 4.340 -0.003 0.000 0.206 146 Q C 2.299 178.152 176.000 -0.244 0.000 0.987 146 Q CA 2.026 57.715 55.803 -0.190 0.000 0.858 146 Q CB -0.104 28.529 28.738 -0.175 0.000 0.905 146 Q HN 0.500 nan 8.270 nan 0.000 0.420 147 Q N -0.848 118.756 119.800 -0.326 0.000 2.187 147 Q HA -0.103 4.235 4.340 -0.003 0.000 0.199 147 Q C 1.695 177.545 176.000 -0.250 0.000 0.957 147 Q CA 1.619 57.210 55.803 -0.354 0.000 0.857 147 Q CB 0.235 28.672 28.738 -0.502 0.000 0.929 147 Q HN 0.561 nan 8.270 nan 0.000 0.453 148 T N -2.179 112.227 114.554 -0.247 0.000 3.035 148 T HA 0.065 4.414 4.350 -0.003 0.000 0.259 148 T C 1.256 175.808 174.700 -0.247 0.000 1.078 148 T CA 0.414 62.321 62.100 -0.322 0.000 1.132 148 T CB 0.152 68.745 68.868 -0.458 0.000 0.900 148 T HN 0.138 nan 8.240 nan 0.000 0.480 149 E N 0.803 120.887 120.200 -0.195 0.000 2.460 149 E HA 0.285 4.634 4.350 -0.003 0.000 0.200 149 E C 1.843 178.357 176.600 -0.143 0.000 1.011 149 E CA 0.647 56.953 56.400 -0.156 0.000 0.912 149 E CB 0.182 29.801 29.700 -0.135 0.000 0.953 149 E HN 0.644 nan 8.360 nan 0.000 0.494 150 G N 2.521 111.230 108.800 -0.152 0.000 2.267 150 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.257 150 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.257 150 G C 0.555 175.381 174.900 -0.124 0.000 0.998 150 G CA 0.868 45.890 45.100 -0.130 0.000 0.620 150 G HN 0.395 nan 8.290 nan 0.000 0.529 151 R N -1.498 118.919 120.500 -0.140 0.000 2.810 151 R HA 0.812 5.150 4.340 -0.003 0.000 0.266 151 R C -0.188 175.986 176.300 -0.209 0.000 1.061 151 R CA -0.885 55.123 56.100 -0.152 0.000 0.943 151 R CB 0.414 30.640 30.300 -0.123 0.000 1.237 151 R HN 0.303 nan 8.270 nan 0.000 0.459 152 L N -0.337 120.711 121.223 -0.291 0.000 3.410 152 L HA 0.412 4.750 4.340 -0.003 0.000 0.309 152 L C -1.121 175.541 176.870 -0.347 0.000 1.254 152 L CA -0.133 54.434 54.840 -0.455 0.000 1.048 152 L CB 0.824 42.305 42.059 -0.963 0.000 1.442 152 L HN 0.614 nan 8.230 nan 0.000 0.615 153 D N -0.036 120.264 120.400 -0.166 0.000 2.481 153 D HA 0.343 4.981 4.640 -0.003 0.000 0.244 153 D C -0.183 176.060 176.300 -0.096 0.000 1.057 153 D CA -0.473 53.501 54.000 -0.043 0.000 0.848 153 D CB 0.882 41.696 40.800 0.022 0.000 1.388 153 D HN -0.063 nan 8.370 nan 0.000 0.475 154 N N 1.285 119.924 118.700 -0.101 0.000 2.708 154 N HA -0.177 4.561 4.740 -0.003 0.000 0.255 154 N C -1.238 174.112 175.510 -0.266 0.000 1.046 154 N CA 0.597 53.545 53.050 -0.169 0.000 0.715 154 N CB -0.752 37.657 38.487 -0.131 0.000 0.895 154 N HN 0.409 nan 8.380 nan 0.000 0.545 155 L N 0.352 121.401 121.223 -0.289 0.000 2.322 155 L HA 0.456 4.795 4.340 -0.003 0.000 0.269 155 L C 0.346 176.985 176.870 -0.386 0.000 1.012 155 L CA -0.818 53.831 54.840 -0.319 0.000 0.815 155 L CB 1.477 43.413 42.059 -0.206 0.000 1.295 155 L HN 0.106 nan 8.230 nan 0.000 0.438 156 H N 1.661 120.660 119.070 -0.119 0.000 2.638 156 H HA 0.470 5.024 4.556 -0.004 0.000 0.303 156 H C -1.067 174.277 175.328 0.028 0.000 1.034 156 H CA -0.381 55.667 56.048 -0.000 0.000 1.225 156 H CB 1.538 31.394 29.762 0.158 0.000 1.394 156 H HN 0.120 nan 8.280 nan 0.000 0.477 157 V N 2.360 122.313 119.914 0.064 0.000 2.487 157 V HA 0.581 4.699 4.120 -0.003 0.000 0.298 157 V C 0.238 176.498 176.094 0.277 0.000 1.028 157 V CA -0.950 61.415 62.300 0.109 0.000 0.860 157 V CB 1.694 33.536 31.823 0.032 0.000 0.991 157 V HN 0.861 nan 8.190 nan 0.000 0.427 158 A N 5.392 128.380 122.820 0.279 0.000 2.305 158 A HA 0.903 5.221 4.320 -0.003 0.000 0.322 158 A C -0.595 177.197 177.584 0.346 0.000 1.187 158 A CA -0.570 51.647 52.037 0.300 0.000 0.825 158 A CB 0.992 20.068 19.000 0.126 0.000 1.164 158 A HN 0.740 nan 8.150 nan 0.000 0.498 159 M N 2.712 122.586 119.600 0.456 0.000 2.129 159 M HA 0.453 4.931 4.480 -0.003 0.000 0.348 159 M C -0.689 175.795 176.300 0.306 0.000 1.116 159 M CA -0.086 55.460 55.300 0.409 0.000 1.022 159 M CB 1.433 34.283 32.600 0.417 0.000 1.599 159 M HN 0.385 nan 8.290 nan 0.000 0.449 160 V N 3.455 123.501 119.914 0.220 0.000 2.715 160 V HA 1.000 5.118 4.120 -0.003 0.000 0.310 160 V C 0.566 176.692 176.094 0.053 0.000 1.054 160 V CA 0.171 62.562 62.300 0.151 0.000 0.928 160 V CB 1.202 33.133 31.823 0.180 0.000 1.007 160 V HN 1.034 nan 8.190 nan 0.000 0.437 161 G N 3.576 112.347 108.800 -0.049 0.000 2.460 161 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.207 161 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.207 161 G C -0.461 174.361 174.900 -0.130 0.000 1.170 161 G CA 0.030 45.078 45.100 -0.087 0.000 1.151 161 G HN 0.811 nan 8.290 nan 0.000 0.575 162 D N 1.899 122.264 120.400 -0.057 0.000 2.498 162 D HA 0.379 5.017 4.640 -0.003 0.000 0.229 162 D C 1.814 178.065 176.300 -0.081 0.000 1.188 162 D CA -0.063 53.916 54.000 -0.036 0.000 1.028 162 D CB -0.512 40.314 40.800 0.043 0.000 1.087 162 D HN 0.431 nan 8.370 nan 0.000 0.510 163 L N 2.306 123.447 121.223 -0.137 0.000 2.599 163 L HA 0.060 4.399 4.340 -0.003 0.000 0.230 163 L C 2.214 178.999 176.870 -0.142 0.000 1.141 163 L CA 0.214 54.941 54.840 -0.187 0.000 0.877 163 L CB -0.092 41.805 42.059 -0.271 0.000 1.009 163 L HN 0.268 nan 8.230 nan 0.000 0.447 164 K N 0.174 120.483 120.400 -0.152 0.000 2.078 164 K HA -0.081 4.237 4.320 -0.003 0.000 0.203 164 K C 1.737 178.226 176.600 -0.185 0.000 1.043 164 K CA 1.154 57.289 56.287 -0.254 0.000 0.960 164 K CB 0.038 32.228 32.500 -0.516 0.000 0.761 164 K HN 0.104 nan 8.250 nan 0.000 0.448 165 Y N 0.312 120.636 120.300 0.039 0.000 2.497 165 Y HA 0.253 4.802 4.550 -0.003 0.000 0.265 165 Y C 1.087 176.962 175.900 -0.042 0.000 1.111 165 Y CA 0.045 58.177 58.100 0.054 0.000 1.288 165 Y CB -0.001 38.472 38.460 0.022 0.000 1.082 165 Y HN 0.066 nan 8.280 nan 0.000 0.536 166 G N 2.005 110.771 108.800 -0.056 0.000 2.298 166 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.284 166 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.284 166 G C 1.271 175.907 174.900 -0.441 0.000 1.013 166 G CA -0.113 44.862 45.100 -0.207 0.000 1.365 166 G HN 0.339 nan 8.290 nan 0.000 0.415 167 R N 1.598 122.034 120.500 -0.107 0.000 2.119 167 R HA -0.197 4.141 4.340 -0.003 0.000 0.246 167 R C 2.564 178.878 176.300 0.023 0.000 1.146 167 R CA 2.344 58.462 56.100 0.029 0.000 0.962 167 R CB -0.480 29.891 30.300 0.118 0.000 0.863 167 R HN 0.617 nan 8.270 nan 0.000 0.442 168 T N -1.455 113.123 114.554 0.039 0.000 2.851 168 T HA -0.068 4.280 4.350 -0.003 0.000 0.262 168 T C 2.021 176.707 174.700 -0.024 0.000 1.043 168 T CA 1.195 63.343 62.100 0.080 0.000 1.140 168 T CB -0.750 68.239 68.868 0.201 0.000 0.872 168 T HN 0.224 nan 8.240 nan 0.000 0.446 169 V N -0.288 119.568 119.914 -0.097 0.000 2.759 169 V HA -0.115 4.003 4.120 -0.003 0.000 0.256 169 V C 2.425 178.412 176.094 -0.178 0.000 1.080 169 V CA 1.431 63.623 62.300 -0.180 0.000 1.101 169 V CB -1.233 30.500 31.823 -0.150 0.000 0.698 169 V HN 0.410 nan 8.190 nan 0.000 0.477 170 H N 2.236 121.245 119.070 -0.103 0.000 2.307 170 H HA 0.007 4.561 4.556 -0.003 0.000 0.303 170 H C 2.734 178.005 175.328 -0.094 0.000 1.073 170 H CA 1.997 57.965 56.048 -0.133 0.000 1.338 170 H CB -0.811 28.914 29.762 -0.061 0.000 1.389 170 H HN 0.676 nan 8.280 nan 0.000 0.503 171 S N 0.947 116.693 115.700 0.077 0.000 2.383 171 S HA -0.111 4.357 4.470 -0.003 0.000 0.227 171 S C 2.260 176.865 174.600 0.009 0.000 1.026 171 S CA 0.985 59.218 58.200 0.054 0.000 0.981 171 S CB -0.647 62.596 63.200 0.071 0.000 0.818 171 S HN 0.185 nan 8.310 nan 0.000 0.472 172 L N 2.290 123.486 121.223 -0.045 0.000 2.131 172 L HA -0.069 4.269 4.340 -0.003 0.000 0.210 172 L C 2.267 179.097 176.870 -0.068 0.000 1.092 172 L CA 1.809 56.600 54.840 -0.081 0.000 0.759 172 L CB -1.184 40.722 42.059 -0.254 0.000 0.903 172 L HN 0.277 nan 8.230 nan 0.000 0.435 173 T N -1.149 113.328 114.554 -0.127 0.000 2.770 173 T HA -0.177 4.171 4.350 -0.003 0.000 0.263 173 T C 1.767 176.380 174.700 -0.145 0.000 1.039 173 T CA 1.427 63.381 62.100 -0.243 0.000 1.142 173 T CB -0.227 68.465 68.868 -0.294 0.000 0.868 173 T HN 0.428 nan 8.240 nan 0.000 0.435 174 Q N 0.882 120.638 119.800 -0.074 0.000 2.082 174 Q HA -0.217 4.121 4.340 -0.003 0.000 0.211 174 Q C 2.705 178.721 176.000 0.028 0.000 1.002 174 Q CA 1.865 57.657 55.803 -0.018 0.000 0.868 174 Q CB -0.426 28.322 28.738 0.016 0.000 0.931 174 Q HN 0.583 nan 8.270 nan 0.000 0.414 175 A N 0.499 123.357 122.820 0.063 0.000 1.898 175 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 175 A C 2.047 179.786 177.584 0.259 0.000 1.181 175 A CA 0.987 53.108 52.037 0.141 0.000 0.620 175 A CB -0.565 18.528 19.000 0.156 0.000 0.819 175 A HN 0.300 nan 8.150 nan 0.000 0.442 176 L N -0.708 120.661 121.223 0.244 0.000 2.201 176 L HA -0.101 4.238 4.340 -0.003 0.000 0.212 176 L C 2.548 179.658 176.870 0.400 0.000 1.105 176 L CA 0.716 55.788 54.840 0.388 0.000 0.775 176 L CB -0.360 41.970 42.059 0.452 0.000 0.913 176 L HN 0.424 nan 8.230 nan 0.000 0.440 177 A N -0.384 122.565 122.820 0.215 0.000 2.250 177 A HA -0.062 4.256 4.320 -0.003 0.000 0.208 177 A C 1.598 179.238 177.584 0.094 0.000 1.254 177 A CA 0.703 52.832 52.037 0.154 0.000 0.858 177 A CB -0.393 18.633 19.000 0.044 0.000 0.820 177 A HN 0.334 nan 8.150 nan 0.000 0.484 178 K N -1.223 119.228 120.400 0.084 0.000 2.413 178 K HA 0.322 4.640 4.320 -0.003 0.000 0.204 178 K C -1.151 175.253 176.600 -0.327 0.000 1.041 178 K CA -0.003 56.197 56.287 -0.146 0.000 1.082 178 K CB 0.564 32.907 32.500 -0.262 0.000 0.871 178 K HN 0.441 nan 8.250 nan 0.000 0.535 179 F N 0.889 120.876 119.950 0.063 0.000 2.576 179 F HA 0.271 4.796 4.527 -0.003 0.000 0.313 179 F C 0.026 175.849 175.800 0.039 0.000 1.078 179 F CA -1.327 56.700 58.000 0.044 0.000 0.921 179 F CB 1.348 40.372 39.000 0.040 0.000 1.232 179 F HN -0.153 nan 8.300 nan 0.000 0.459 180 D N 0.844 121.368 120.400 0.206 0.000 2.304 180 D HA 0.398 5.036 4.640 -0.003 0.000 0.247 180 D C 0.931 177.267 176.300 0.060 0.000 1.089 180 D CA 0.591 54.654 54.000 0.106 0.000 0.910 180 D CB 1.535 42.375 40.800 0.067 0.000 1.199 180 D HN 0.877 nan 8.370 nan 0.000 0.426 181 G N 1.709 110.524 108.800 0.024 0.000 2.141 181 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.242 181 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.242 181 G C -0.004 174.836 174.900 -0.099 0.000 0.982 181 G CA -0.481 44.598 45.100 -0.036 0.000 0.662 181 G HN 0.498 nan 8.290 nan 0.000 0.527 182 N N 0.218 118.869 118.700 -0.083 0.000 2.455 182 N HA 0.554 5.292 4.740 -0.003 0.000 0.280 182 N C 0.133 175.416 175.510 -0.379 0.000 1.055 182 N CA -0.285 52.599 53.050 -0.277 0.000 0.961 182 N CB 1.622 39.971 38.487 -0.229 0.000 1.121 182 N HN 0.457 nan 8.380 nan 0.000 0.476 183 R N 1.845 122.012 120.500 -0.555 0.000 2.393 183 R HA 0.451 4.789 4.340 -0.003 0.000 0.310 183 R C -1.664 174.065 176.300 -0.952 0.000 0.968 183 R CA -0.314 55.479 56.100 -0.512 0.000 0.867 183 R CB 0.208 30.363 30.300 -0.242 0.000 1.124 183 R HN 0.384 nan 8.270 nan 0.000 0.450 184 F N 5.187 124.819 119.950 -0.531 0.000 2.445 184 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 184 F C -0.869 174.299 175.800 -1.053 0.000 1.125 184 F CA -0.617 56.947 58.000 -0.726 0.000 0.983 184 F CB 1.191 39.746 39.000 -0.742 0.000 1.198 184 F HN 0.434 nan 8.300 nan 0.000 0.436 185 Y N 3.143 123.205 120.300 -0.397 0.000 2.341 185 Y HA 0.447 4.995 4.550 -0.004 0.000 0.340 185 Y C -0.634 175.186 175.900 -0.132 0.000 0.997 185 Y CA -0.967 56.935 58.100 -0.331 0.000 1.149 185 Y CB 0.492 38.726 38.460 -0.376 0.000 1.171 185 Y HN 0.321 nan 8.280 nan 0.000 0.494 186 F N 4.451 124.567 119.950 0.277 0.000 2.308 186 F HA 0.418 4.944 4.527 -0.002 0.000 0.370 186 F C -0.567 175.355 175.800 0.203 0.000 1.100 186 F CA -1.882 56.237 58.000 0.198 0.000 1.108 186 F CB 0.439 39.525 39.000 0.143 0.000 1.293 186 F HN 0.317 nan 8.300 nan 0.000 0.478 187 I N 3.382 124.173 120.570 0.368 0.000 2.395 187 I HA 0.533 4.702 4.170 -0.003 0.000 0.282 187 I C 0.276 176.446 176.117 0.088 0.000 1.107 187 I CA -0.119 61.384 61.300 0.340 0.000 1.210 187 I CB 0.155 38.387 38.000 0.387 0.000 1.456 187 I HN 0.521 nan 8.210 nan 0.000 0.504 188 A N 5.367 128.117 122.820 -0.118 0.000 2.346 188 A HA 0.963 5.281 4.320 -0.003 0.000 0.313 188 A C -2.732 174.413 177.584 -0.732 0.000 1.140 188 A CA -1.939 49.803 52.037 -0.492 0.000 0.826 188 A CB 0.830 19.681 19.000 -0.249 0.000 1.332 188 A HN 0.272 nan 8.150 nan 0.000 0.457 189 P HA 0.043 nan 4.420 nan 0.000 0.266 189 P C -0.020 177.224 177.300 -0.094 0.000 1.195 189 P CA 0.163 63.107 63.100 -0.259 0.000 0.768 189 P CB 0.588 32.212 31.700 -0.127 0.000 0.838 190 D N 3.020 123.430 120.400 0.017 0.000 2.178 190 D HA -0.179 4.459 4.640 -0.003 0.000 0.202 190 D C 1.495 177.793 176.300 -0.004 0.000 0.974 190 D CA 1.364 55.374 54.000 0.017 0.000 0.841 190 D CB -0.764 40.070 40.800 0.056 0.000 0.953 190 D HN 0.324 nan 8.370 nan 0.000 0.478 191 A N 0.777 123.606 122.820 0.015 0.000 1.986 191 A HA -0.079 4.239 4.320 -0.003 0.000 0.220 191 A C 2.136 179.720 177.584 -0.001 0.000 1.171 191 A CA 0.981 53.032 52.037 0.023 0.000 0.640 191 A CB -0.559 18.473 19.000 0.054 0.000 0.811 191 A HN 0.368 nan 8.150 nan 0.000 0.451 192 L N -0.666 120.534 121.223 -0.038 0.000 3.168 192 L HA 0.407 4.746 4.340 -0.003 0.000 0.277 192 L C 0.555 177.342 176.870 -0.138 0.000 1.308 192 L CA -0.481 54.316 54.840 -0.071 0.000 0.976 192 L CB 0.234 42.272 42.059 -0.035 0.000 1.383 192 L HN 0.324 nan 8.230 nan 0.000 0.572 193 A N 0.448 123.186 122.820 -0.136 0.000 2.332 193 A HA 0.469 4.787 4.320 -0.003 0.000 0.258 193 A C 0.098 177.545 177.584 -0.229 0.000 1.087 193 A CA -0.454 51.489 52.037 -0.157 0.000 0.802 193 A CB 0.467 19.403 19.000 -0.107 0.000 1.042 193 A HN 0.303 nan 8.150 nan 0.000 0.489 194 M N 1.683 121.104 119.600 -0.299 0.000 2.260 194 M HA 0.242 4.720 4.480 -0.003 0.000 0.348 194 M C -2.179 173.884 176.300 -0.396 0.000 1.342 194 M CA -1.571 53.473 55.300 -0.426 0.000 1.040 194 M CB -0.348 31.829 32.600 -0.704 0.000 1.810 194 M HN 0.342 nan 8.290 nan 0.000 0.453 195 P HA 0.023 nan 4.420 nan 0.000 0.268 195 P C -0.005 177.051 177.300 -0.406 0.000 1.208 195 P CA -0.053 62.818 63.100 -0.383 0.000 0.777 195 P CB 0.516 31.948 31.700 -0.448 0.000 0.875 196 E N 1.731 121.801 120.200 -0.217 0.000 2.085 196 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 196 E C 1.744 178.260 176.600 -0.140 0.000 0.994 196 E CA 1.800 58.104 56.400 -0.159 0.000 0.801 196 E CB -1.076 28.592 29.700 -0.053 0.000 0.743 196 E HN 0.618 nan 8.360 nan 0.000 0.453 197 Y N -0.083 120.113 120.300 -0.174 0.000 2.165 197 Y HA -0.152 4.396 4.550 -0.002 0.000 0.286 197 Y C 2.030 177.831 175.900 -0.165 0.000 1.155 197 Y CA 1.356 59.367 58.100 -0.149 0.000 1.164 197 Y CB -0.772 37.599 38.460 -0.147 0.000 0.978 197 Y HN -0.014 nan 8.280 nan 0.000 0.513 198 I N 0.839 120.946 120.570 -0.771 0.000 2.226 198 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 198 I C 2.452 178.346 176.117 -0.372 0.000 1.100 198 I CA 1.522 62.451 61.300 -0.619 0.000 1.374 198 I CB -0.945 36.581 38.000 -0.789 0.000 1.057 198 I HN 0.375 nan 8.210 nan 0.000 0.413 199 L N 0.327 121.296 121.223 -0.424 0.000 2.131 199 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 199 L C 2.245 179.075 176.870 -0.066 0.000 1.092 199 L CA 1.133 55.737 54.840 -0.393 0.000 0.759 199 L CB -0.744 40.955 42.059 -0.600 0.000 0.903 199 L HN 0.244 nan 8.230 nan 0.000 0.435 200 D N -0.003 120.370 120.400 -0.045 0.000 2.097 200 D HA -0.215 4.423 4.640 -0.003 0.000 0.197 200 D C 2.195 178.524 176.300 0.048 0.000 0.984 200 D CA 1.168 55.191 54.000 0.038 0.000 0.826 200 D CB -0.116 40.704 40.800 0.034 0.000 0.973 200 D HN 0.231 nan 8.370 nan 0.000 0.460 201 M N 0.705 120.315 119.600 0.016 0.000 2.082 201 M HA -0.181 4.297 4.480 -0.003 0.000 0.258 201 M C 2.074 178.403 176.300 0.047 0.000 1.069 201 M CA 1.321 56.635 55.300 0.024 0.000 1.102 201 M CB -0.237 32.363 32.600 0.001 0.000 1.336 201 M HN 0.000 nan 8.290 nan 0.000 0.404 202 L N -0.457 120.797 121.223 0.052 0.000 2.083 202 L HA -0.233 4.105 4.340 -0.003 0.000 0.209 202 L C 1.959 178.956 176.870 0.211 0.000 1.083 202 L CA 1.184 56.107 54.840 0.139 0.000 0.752 202 L CB -1.223 40.954 42.059 0.198 0.000 0.899 202 L HN 0.274 nan 8.230 nan 0.000 0.433 203 D N 0.301 120.837 120.400 0.226 0.000 2.144 203 D HA -0.150 4.489 4.640 -0.003 0.000 0.200 203 D C 2.105 178.472 176.300 0.111 0.000 0.978 203 D CA 0.944 55.061 54.000 0.195 0.000 0.833 203 D CB -0.005 40.913 40.800 0.196 0.000 0.961 203 D HN 0.380 nan 8.370 nan 0.000 0.470 204 E N 0.640 120.893 120.200 0.088 0.000 2.049 204 E HA -0.179 4.169 4.350 -0.003 0.000 0.198 204 E C 1.447 178.079 176.600 0.053 0.000 1.007 204 E CA 1.036 57.471 56.400 0.059 0.000 0.809 204 E CB -0.063 29.666 29.700 0.047 0.000 0.749 204 E HN 0.239 nan 8.360 nan 0.000 0.450 205 K N -0.340 120.097 120.400 0.063 0.000 2.476 205 K HA 0.104 4.422 4.320 -0.003 0.000 0.196 205 K C 0.733 177.370 176.600 0.060 0.000 1.025 205 K CA 0.391 56.712 56.287 0.056 0.000 1.138 205 K CB 0.576 33.112 32.500 0.060 0.000 0.860 205 K HN 0.263 nan 8.250 nan 0.000 0.515 206 G N 2.124 110.962 108.800 0.063 0.000 2.203 206 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.263 206 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.263 206 G C 0.076 175.008 174.900 0.054 0.000 1.012 206 G CA -0.031 45.097 45.100 0.046 0.000 0.749 206 G HN 0.315 nan 8.290 nan 0.000 0.512 207 I N 1.068 121.699 120.570 0.102 0.000 2.416 207 I HA 0.458 4.626 4.170 -0.003 0.000 0.288 207 I C 1.075 177.267 176.117 0.126 0.000 1.051 207 I CA -0.145 61.238 61.300 0.139 0.000 1.375 207 I CB 1.402 39.539 38.000 0.229 0.000 1.407 207 I HN 0.280 nan 8.210 nan 0.000 0.516 208 A N 9.044 131.888 122.820 0.040 0.000 2.396 208 A HA 0.330 4.649 4.320 -0.003 0.000 0.279 208 A C -0.372 177.196 177.584 -0.026 0.000 1.165 208 A CA -0.464 51.531 52.037 -0.070 0.000 0.824 208 A CB 0.028 18.950 19.000 -0.131 0.000 1.100 208 A HN 0.846 nan 8.150 nan 0.000 0.516 209 W N 1.771 123.039 121.300 -0.053 0.000 2.762 209 W HA 0.793 5.452 4.660 -0.002 0.000 0.355 209 W C -0.541 175.909 176.519 -0.116 0.000 1.124 209 W CA -0.453 56.801 57.345 -0.152 0.000 1.141 209 W CB 1.071 30.531 29.460 -0.001 0.000 1.432 209 W HN 1.055 nan 8.180 nan 0.000 0.586 210 S N 0.210 116.083 115.700 0.289 0.000 2.558 210 S HA 0.514 4.982 4.470 -0.003 0.000 0.277 210 S C -1.124 173.840 174.600 0.608 0.000 1.143 210 S CA -1.006 57.428 58.200 0.390 0.000 0.865 210 S CB 1.132 64.451 63.200 0.199 0.000 1.102 210 S HN 0.524 nan 8.310 nan 0.000 0.454 211 L N 2.251 123.848 121.223 0.624 0.000 2.436 211 L HA 0.635 4.973 4.340 -0.003 0.000 0.265 211 L C 0.204 177.397 176.870 0.538 0.000 1.168 211 L CA -0.185 54.968 54.840 0.522 0.000 0.815 211 L CB 0.134 42.418 42.059 0.376 0.000 1.109 211 L HN 0.794 nan 8.230 nan 0.000 0.462 212 H N -0.943 118.292 119.070 0.274 0.000 2.990 212 H HA 0.390 4.944 4.556 -0.003 0.000 0.343 212 H C -0.359 175.117 175.328 0.247 0.000 1.270 212 H CA -0.477 55.708 56.048 0.227 0.000 1.118 212 H CB 2.164 32.062 29.762 0.226 0.000 1.861 212 H HN 0.497 nan 8.280 nan 0.000 0.544 213 S N -0.787 115.091 115.700 0.296 0.000 2.651 213 S HA 0.205 4.673 4.470 -0.003 0.000 0.259 213 S C -0.361 174.293 174.600 0.090 0.000 1.073 213 S CA -0.142 58.213 58.200 0.259 0.000 1.090 213 S CB 0.730 64.020 63.200 0.149 0.000 1.042 213 S HN 0.402 nan 8.310 nan 0.000 0.581 214 S N 0.944 116.693 115.700 0.081 0.000 2.503 214 S HA 0.507 4.975 4.470 -0.003 0.000 0.301 214 S C 0.955 175.596 174.600 0.069 0.000 1.087 214 S CA -0.626 57.563 58.200 -0.018 0.000 1.042 214 S CB 1.526 64.713 63.200 -0.020 0.000 1.043 214 S HN 0.174 nan 8.310 nan 0.000 0.489 215 I N 2.324 122.918 120.570 0.039 0.000 2.226 215 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 215 I C 2.693 178.813 176.117 0.005 0.000 1.100 215 I CA 1.215 62.545 61.300 0.050 0.000 1.374 215 I CB -0.177 37.852 38.000 0.048 0.000 1.057 215 I HN 0.770 nan 8.210 nan 0.000 0.413 216 E N 1.185 121.383 120.200 -0.004 0.000 2.267 216 E HA -0.296 4.053 4.350 -0.003 0.000 0.197 216 E C 1.496 178.092 176.600 -0.007 0.000 0.998 216 E CA 1.303 57.696 56.400 -0.011 0.000 0.830 216 E CB -0.603 29.097 29.700 -0.001 0.000 0.751 216 E HN 0.600 nan 8.360 nan 0.000 0.491 217 E N 0.334 120.557 120.200 0.037 0.000 2.338 217 E HA -0.083 4.266 4.350 -0.003 0.000 0.197 217 E C 1.341 177.989 176.600 0.080 0.000 1.007 217 E CA 1.353 57.803 56.400 0.084 0.000 0.849 217 E CB 0.315 30.130 29.700 0.192 0.000 0.774 217 E HN 0.346 nan 8.360 nan 0.000 0.506 218 V N -2.413 117.476 119.914 -0.041 0.000 3.392 218 V HA 0.123 4.241 4.120 -0.003 0.000 0.294 218 V C 0.940 176.863 176.094 -0.285 0.000 1.561 218 V CA -0.305 61.847 62.300 -0.246 0.000 1.056 218 V CB 0.305 31.746 31.823 -0.638 0.000 0.882 218 V HN 0.092 nan 8.190 nan 0.000 0.440 219 M N 2.317 121.810 119.600 -0.178 0.000 2.826 219 M HA 0.398 4.876 4.480 -0.003 0.000 0.217 219 M C 0.971 177.165 176.300 -0.178 0.000 1.049 219 M CA 0.969 56.170 55.300 -0.164 0.000 1.052 219 M CB -1.186 31.344 32.600 -0.116 0.000 1.709 219 M HN 0.493 nan 8.290 nan 0.000 0.529 220 A N -2.028 120.681 122.820 -0.186 0.000 2.591 220 A HA 0.359 4.677 4.320 -0.003 0.000 0.204 220 A C 1.479 178.971 177.584 -0.154 0.000 1.410 220 A CA -0.126 51.818 52.037 -0.156 0.000 1.065 220 A CB 0.186 19.102 19.000 -0.140 0.000 1.362 220 A HN 0.388 nan 8.150 nan 0.000 0.566 221 E N -0.650 119.412 120.200 -0.230 0.000 2.251 221 E HA 0.223 4.571 4.350 -0.003 0.000 0.194 221 E C 0.366 176.832 176.600 -0.223 0.000 0.964 221 E CA 0.312 56.540 56.400 -0.287 0.000 0.868 221 E CB 0.335 29.762 29.700 -0.454 0.000 0.828 221 E HN 0.202 nan 8.360 nan 0.000 0.481 222 V N 1.955 121.734 119.914 -0.224 0.000 2.614 222 V HA -0.025 4.093 4.120 -0.003 0.000 0.291 222 V C 0.159 176.263 176.094 0.017 0.000 1.049 222 V CA 0.617 62.865 62.300 -0.087 0.000 1.038 222 V CB 1.368 33.070 31.823 -0.201 0.000 0.980 222 V HN 0.171 nan 8.190 nan 0.000 0.481 223 D N 3.484 123.930 120.400 0.076 0.000 2.379 223 D HA 0.211 4.849 4.640 -0.003 0.000 0.218 223 D C -0.179 176.144 176.300 0.039 0.000 1.006 223 D CA 0.293 54.317 54.000 0.040 0.000 0.893 223 D CB 0.434 41.241 40.800 0.012 0.000 1.019 223 D HN 0.251 nan 8.370 nan 0.000 0.503 224 I N 1.479 122.089 120.570 0.067 0.000 2.465 224 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 224 I C -0.944 175.253 176.117 0.135 0.000 1.014 224 I CA -0.733 60.630 61.300 0.105 0.000 1.093 224 I CB 2.073 40.146 38.000 0.121 0.000 1.267 224 I HN -0.005 nan 8.210 nan 0.000 0.431 225 L N 7.164 128.480 121.223 0.154 0.000 2.366 225 L HA 0.388 4.726 4.340 -0.003 0.000 0.266 225 L C -1.360 175.645 176.870 0.224 0.000 1.010 225 L CA -0.712 54.223 54.840 0.159 0.000 0.879 225 L CB 0.952 43.072 42.059 0.101 0.000 1.228 225 L HN 0.523 nan 8.230 nan 0.000 0.439 226 Y N 5.321 125.686 120.300 0.108 0.000 2.393 226 Y HA 0.338 4.887 4.550 -0.003 0.000 0.338 226 Y C -0.083 175.834 175.900 0.029 0.000 1.029 226 Y CA -0.299 57.850 58.100 0.082 0.000 1.239 226 Y CB 0.844 39.367 38.460 0.105 0.000 1.170 226 Y HN 0.437 nan 8.280 nan 0.000 0.515 227 M N 5.881 125.322 119.600 -0.265 0.000 2.114 227 M HA 0.233 4.712 4.480 -0.003 0.000 0.332 227 M C -0.400 175.502 176.300 -0.664 0.000 1.014 227 M CA -0.212 54.909 55.300 -0.298 0.000 0.956 227 M CB 1.133 33.606 32.600 -0.212 0.000 1.551 227 M HN 0.597 nan 8.290 nan 0.000 0.427 228 T N 2.101 116.456 114.554 -0.332 0.000 2.912 228 T HA 0.570 4.918 4.350 -0.003 0.000 0.288 228 T C -0.312 174.304 174.700 -0.140 0.000 1.030 228 T CA -0.687 61.214 62.100 -0.332 0.000 1.020 228 T CB 1.384 70.198 68.868 -0.091 0.000 1.056 228 T HN 0.718 nan 8.240 nan 0.000 0.480 229 R N 3.354 123.819 120.500 -0.058 0.000 2.404 229 R HA 0.342 4.681 4.340 -0.003 0.000 0.315 229 R C -0.884 175.447 176.300 0.052 0.000 1.032 229 R CA 0.053 56.203 56.100 0.084 0.000 0.992 229 R CB -0.756 29.632 30.300 0.147 0.000 0.959 229 R HN 0.320 nan 8.270 nan 0.000 0.428 230 V N 4.883 124.839 119.914 0.070 0.000 2.834 230 V HA 0.222 4.341 4.120 -0.003 0.000 0.301 230 V C -0.129 175.961 176.094 -0.007 0.000 1.066 230 V CA -0.392 61.939 62.300 0.052 0.000 1.052 230 V CB 1.517 33.416 31.823 0.125 0.000 1.021 230 V HN 0.763 nan 8.190 nan 0.000 0.480 231 Q N 2.400 122.173 119.800 -0.045 0.000 2.341 231 Q HA 0.411 4.749 4.340 -0.003 0.000 0.268 231 Q C 0.395 176.305 176.000 -0.151 0.000 1.013 231 Q CA -0.724 55.029 55.803 -0.084 0.000 0.798 231 Q CB 1.560 30.259 28.738 -0.067 0.000 1.253 231 Q HN 0.462 nan 8.270 nan 0.000 0.457 232 K N 1.866 122.125 120.400 -0.234 0.000 2.066 232 K HA -0.285 4.033 4.320 -0.003 0.000 0.221 232 K C 1.425 177.915 176.600 -0.183 0.000 1.056 232 K CA 2.191 58.291 56.287 -0.312 0.000 0.950 232 K CB 0.053 32.405 32.500 -0.248 0.000 0.726 232 K HN 0.729 nan 8.250 nan 0.000 0.456 233 E N 0.627 120.752 120.200 -0.126 0.000 2.187 233 E HA -0.261 4.088 4.350 -0.003 0.000 0.199 233 E C 1.845 178.397 176.600 -0.081 0.000 1.004 233 E CA 1.485 57.832 56.400 -0.089 0.000 0.813 233 E CB -0.434 29.219 29.700 -0.078 0.000 0.736 233 E HN 0.458 nan 8.360 nan 0.000 0.468 234 R N -0.142 120.303 120.500 -0.092 0.000 2.090 234 R HA 0.074 4.412 4.340 -0.003 0.000 0.228 234 R C 0.710 176.993 176.300 -0.028 0.000 1.110 234 R CA 0.329 56.380 56.100 -0.082 0.000 0.973 234 R CB -0.175 30.060 30.300 -0.109 0.000 0.869 234 R HN 0.069 nan 8.270 nan 0.000 0.440 235 L N 1.078 122.291 121.223 -0.018 0.000 2.358 235 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 235 L C -0.362 176.527 176.870 0.032 0.000 1.032 235 L CA -0.766 54.094 54.840 0.033 0.000 0.805 235 L CB 1.308 43.416 42.059 0.082 0.000 1.253 235 L HN -0.095 nan 8.230 nan 0.000 0.452 236 D N 1.528 121.963 120.400 0.059 0.000 2.389 236 D HA 0.164 4.803 4.640 -0.003 0.000 0.247 236 D C -1.718 174.632 176.300 0.083 0.000 1.128 236 D CA -1.084 52.948 54.000 0.054 0.000 0.884 236 D CB 1.316 42.149 40.800 0.054 0.000 1.194 236 D HN 0.262 nan 8.370 nan 0.000 0.441 237 P HA -0.222 nan 4.420 nan 0.000 0.220 237 P C 0.767 178.147 177.300 0.132 0.000 1.155 237 P CA 1.461 64.622 63.100 0.102 0.000 0.880 237 P CB 0.173 31.910 31.700 0.062 0.000 0.790 238 S N -1.512 114.244 115.700 0.093 0.000 2.496 238 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 238 S C 1.835 176.488 174.600 0.088 0.000 0.996 238 S CA 0.572 58.820 58.200 0.080 0.000 0.927 238 S CB -0.433 62.800 63.200 0.055 0.000 0.774 238 S HN 0.371 nan 8.310 nan 0.000 0.524 239 E N 0.823 121.088 120.200 0.108 0.000 2.016 239 E HA -0.185 4.164 4.350 -0.003 0.000 0.190 239 E C 1.893 178.592 176.600 0.165 0.000 0.985 239 E CA 0.918 57.388 56.400 0.117 0.000 0.802 239 E CB -0.352 29.414 29.700 0.110 0.000 0.762 239 E HN 0.602 nan 8.360 nan 0.000 0.448 240 Y N 0.874 121.208 120.300 0.056 0.000 2.097 240 Y HA -0.188 4.360 4.550 -0.003 0.000 0.282 240 Y C 2.023 177.963 175.900 0.068 0.000 1.152 240 Y CA 1.939 60.080 58.100 0.068 0.000 1.136 240 Y CB -0.441 38.052 38.460 0.056 0.000 0.975 240 Y HN 0.152 nan 8.280 nan 0.000 0.498 241 A N 0.810 123.674 122.820 0.075 0.000 2.259 241 A HA -0.101 4.217 4.320 -0.003 0.000 0.212 241 A C 1.486 179.025 177.584 -0.076 0.000 1.178 241 A CA 0.914 52.908 52.037 -0.072 0.000 0.734 241 A CB -0.816 18.221 19.000 0.062 0.000 0.774 241 A HN 0.576 nan 8.150 nan 0.000 0.481 242 N N -0.203 118.473 118.700 -0.041 0.000 2.525 242 N HA 0.138 4.876 4.740 -0.003 0.000 0.270 242 N C 0.775 176.260 175.510 -0.043 0.000 1.324 242 N CA 1.342 54.380 53.050 -0.021 0.000 0.849 242 N CB 0.078 38.577 38.487 0.020 0.000 1.130 242 N HN 0.688 nan 8.380 nan 0.000 0.417 243 V N 0.064 119.972 119.914 -0.010 0.000 5.578 243 V HA -0.268 3.850 4.120 -0.003 0.000 0.275 243 V C 1.045 177.090 176.094 -0.082 0.000 0.642 243 V CA 1.789 64.076 62.300 -0.021 0.000 0.613 243 V CB -2.056 29.791 31.823 0.040 0.000 0.301 243 V HN 1.000 nan 8.190 nan 0.000 0.782 244 K N 0.009 120.370 120.400 -0.064 0.000 10.859 244 K HA -0.401 3.917 4.320 -0.003 0.000 0.526 244 K C 0.925 177.473 176.600 -0.087 0.000 0.383 244 K CA 3.684 59.928 56.287 -0.072 0.000 1.942 244 K CB -1.774 30.680 32.500 -0.077 0.000 0.770 244 K HN 2.299 nan 8.250 nan 0.000 1.211 245 A N 1.824 124.568 122.820 -0.126 0.000 2.704 245 A HA 0.346 4.664 4.320 -0.003 0.000 0.260 245 A C 0.379 177.868 177.584 -0.159 0.000 1.144 245 A CA 1.276 53.239 52.037 -0.122 0.000 0.985 245 A CB 0.415 19.349 19.000 -0.110 0.000 1.256 245 A HN 0.608 nan 8.150 nan 0.000 0.598 246 Q N -2.212 117.465 119.800 -0.205 0.000 0.510 246 Q HA -0.236 4.102 4.340 -0.003 0.000 0.336 246 Q C -0.887 174.907 176.000 -0.343 0.000 1.081 246 Q CA 1.576 57.252 55.803 -0.213 0.000 0.304 246 Q CB -0.619 28.035 28.738 -0.139 0.000 5.529 246 Q HN 0.572 nan 8.270 nan 0.000 0.334 247 F N 0.798 120.742 119.950 -0.010 0.000 2.942 247 F HA 0.361 4.887 4.527 -0.003 0.000 0.324 247 F C 0.247 176.064 175.800 0.028 0.000 1.265 247 F CA -0.110 57.905 58.000 0.026 0.000 1.255 247 F CB 0.735 39.766 39.000 0.050 0.000 1.048 247 F HN 0.320 nan 8.300 nan 0.000 0.512 248 V N -0.675 119.292 119.914 0.088 0.000 3.093 248 V HA 0.730 4.849 4.120 -0.003 0.000 0.320 248 V C -0.910 175.218 176.094 0.056 0.000 1.093 248 V CA -1.129 61.219 62.300 0.080 0.000 1.016 248 V CB 2.318 34.170 31.823 0.048 0.000 1.096 248 V HN 0.138 nan 8.190 nan 0.000 0.452 249 L N 2.116 123.373 121.223 0.056 0.000 2.346 249 L HA 0.833 5.172 4.340 -0.003 0.000 0.276 249 L C -0.340 176.559 176.870 0.048 0.000 1.006 249 L CA -0.426 54.445 54.840 0.051 0.000 0.817 249 L CB 1.612 43.709 42.059 0.064 0.000 1.272 249 L HN 1.019 nan 8.230 nan 0.000 0.421 250 R N 3.020 123.545 120.500 0.042 0.000 2.807 250 R HA 0.750 5.088 4.340 -0.003 0.000 0.276 250 R C 0.521 176.850 176.300 0.049 0.000 0.979 250 R CA 0.195 56.319 56.100 0.041 0.000 0.928 250 R CB 1.970 32.283 30.300 0.022 0.000 1.191 250 R HN 0.798 nan 8.270 nan 0.000 0.471 251 A N 1.115 123.969 122.820 0.056 0.000 1.972 251 A HA -0.118 4.201 4.320 -0.003 0.000 0.219 251 A C 1.625 179.243 177.584 0.057 0.000 1.169 251 A CA 1.957 54.034 52.037 0.067 0.000 0.635 251 A CB -0.701 18.342 19.000 0.072 0.000 0.810 251 A HN 0.806 nan 8.150 nan 0.000 0.446 252 S N 0.950 116.666 115.700 0.027 0.000 2.392 252 S HA -0.231 4.237 4.470 -0.003 0.000 0.232 252 S C 1.378 176.011 174.600 0.055 0.000 1.041 252 S CA 1.674 59.864 58.200 -0.017 0.000 1.026 252 S CB -0.528 62.639 63.200 -0.055 0.000 0.845 252 S HN 0.678 nan 8.310 nan 0.000 0.465 253 D N 1.733 122.188 120.400 0.091 0.000 2.149 253 D HA 0.019 4.657 4.640 -0.003 0.000 0.201 253 D C 1.646 178.034 176.300 0.148 0.000 0.972 253 D CA 0.627 54.713 54.000 0.143 0.000 0.835 253 D CB -0.489 40.345 40.800 0.056 0.000 0.966 253 D HN 0.356 nan 8.370 nan 0.000 0.476 254 L N 1.684 122.946 121.223 0.066 0.000 2.642 254 L HA -0.102 4.236 4.340 -0.003 0.000 0.236 254 L C 2.196 179.072 176.870 0.009 0.000 1.169 254 L CA 0.436 55.245 54.840 -0.052 0.000 0.851 254 L CB -0.805 41.213 42.059 -0.068 0.000 0.968 254 L HN 0.268 nan 8.230 nan 0.000 0.453 255 H N 0.631 119.678 119.070 -0.039 0.000 2.489 255 H HA -0.107 4.448 4.556 -0.003 0.000 0.293 255 H C 0.873 176.191 175.328 -0.018 0.000 1.066 255 H CA 1.432 57.472 56.048 -0.012 0.000 1.305 255 H CB -0.368 29.390 29.762 -0.006 0.000 1.386 255 H HN 0.623 nan 8.280 nan 0.000 0.551 256 N N 0.498 118.929 118.700 -0.448 0.000 2.235 256 N HA 0.274 5.012 4.740 -0.003 0.000 0.231 256 N C 0.076 175.464 175.510 -0.203 0.000 1.177 256 N CA 0.095 52.928 53.050 -0.362 0.000 0.874 256 N CB 0.811 38.998 38.487 -0.501 0.000 1.097 256 N HN 0.238 nan 8.380 nan 0.000 0.518 257 A N 1.686 124.400 122.820 -0.176 0.000 2.445 257 A HA 0.177 4.495 4.320 -0.003 0.000 0.242 257 A C 0.523 178.083 177.584 -0.040 0.000 1.075 257 A CA -0.205 51.730 52.037 -0.168 0.000 0.777 257 A CB 0.552 19.309 19.000 -0.404 0.000 1.013 257 A HN 0.180 nan 8.150 nan 0.000 0.493 258 K N 1.067 121.459 120.400 -0.013 0.000 2.380 258 K HA 0.218 4.536 4.320 -0.003 0.000 0.267 258 K C 1.415 178.106 176.600 0.151 0.000 0.990 258 K CA 0.348 56.659 56.287 0.041 0.000 0.946 258 K CB 0.571 33.085 32.500 0.023 0.000 0.937 258 K HN 0.740 nan 8.250 nan 0.000 0.491 259 A N 2.966 125.838 122.820 0.087 0.000 1.865 259 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 259 A C 1.735 179.315 177.584 -0.007 0.000 1.191 259 A CA 1.990 54.056 52.037 0.049 0.000 0.623 259 A CB -0.720 18.272 19.000 -0.012 0.000 0.826 259 A HN 0.970 nan 8.150 nan 0.000 0.444 260 N N -0.171 118.515 118.700 -0.022 0.000 2.513 260 N HA -0.124 4.614 4.740 -0.003 0.000 0.187 260 N C 0.849 176.340 175.510 -0.032 0.000 1.056 260 N CA 0.716 53.725 53.050 -0.068 0.000 0.907 260 N CB -0.527 37.920 38.487 -0.067 0.000 0.954 260 N HN 0.525 nan 8.380 nan 0.000 0.445 261 M N 1.301 120.960 119.600 0.099 0.000 2.248 261 M HA 0.059 4.537 4.480 -0.003 0.000 0.345 261 M C -0.710 175.712 176.300 0.203 0.000 1.243 261 M CA 0.562 55.948 55.300 0.143 0.000 1.090 261 M CB 0.531 33.206 32.600 0.125 0.000 1.683 261 M HN -0.090 nan 8.290 nan 0.000 0.450 262 K N 4.326 124.780 120.400 0.090 0.000 2.378 262 K HA 0.496 4.814 4.320 -0.003 0.000 0.252 262 K C -1.464 175.236 176.600 0.166 0.000 0.931 262 K CA -0.667 55.677 56.287 0.094 0.000 0.794 262 K CB 2.240 34.684 32.500 -0.093 0.000 1.181 262 K HN 0.563 nan 8.250 nan 0.000 0.425 263 V N 4.174 124.230 119.914 0.235 0.000 2.383 263 V HA 0.317 4.435 4.120 -0.003 0.000 0.275 263 V C -0.254 176.049 176.094 0.349 0.000 1.036 263 V CA -0.815 61.642 62.300 0.262 0.000 0.889 263 V CB 0.901 32.900 31.823 0.293 0.000 0.985 263 V HN 0.465 nan 8.190 nan 0.000 0.459 264 L N 4.732 126.114 121.223 0.266 0.000 2.342 264 L HA 0.678 5.016 4.340 -0.003 0.000 0.271 264 L C -0.349 176.511 176.870 -0.018 0.000 1.008 264 L CA -0.291 54.682 54.840 0.220 0.000 0.818 264 L CB 1.645 43.842 42.059 0.231 0.000 1.296 264 L HN 0.659 nan 8.230 nan 0.000 0.427 265 H N 3.884 122.879 119.070 -0.126 0.000 2.856 265 H HA 0.370 4.924 4.556 -0.003 0.000 0.355 265 H C -2.365 172.817 175.328 -0.243 0.000 1.079 265 H CA -1.707 54.140 56.048 -0.335 0.000 1.240 265 H CB 3.042 32.581 29.762 -0.371 0.000 1.701 265 H HN 0.332 nan 8.280 nan 0.000 0.527 266 P HA -0.045 nan 4.420 nan 0.000 0.228 266 P C 0.057 177.472 177.300 0.191 0.000 1.151 266 P CA 0.342 63.506 63.100 0.107 0.000 0.770 266 P CB 0.890 32.653 31.700 0.106 0.000 0.786 267 L N -1.600 119.787 121.223 0.273 0.000 0.597 267 L HA -0.126 4.212 4.340 -0.003 0.000 0.356 267 L C -1.805 175.115 176.870 0.083 0.000 1.000 267 L CA -0.608 54.256 54.840 0.040 0.000 1.223 267 L CB -1.661 40.414 42.059 0.026 0.000 0.012 267 L HN 0.115 nan 8.230 nan 0.000 0.096 268 P HA 0.107 nan 4.420 nan 0.000 0.270 268 P C -1.054 176.147 177.300 -0.165 0.000 1.223 268 P CA -0.079 62.986 63.100 -0.058 0.000 0.785 268 P CB 0.873 32.570 31.700 -0.005 0.000 0.923 269 R N 1.197 121.532 120.500 -0.275 0.000 2.873 269 R HA 0.571 4.909 4.340 -0.003 0.000 0.264 269 R C -0.909 175.331 176.300 -0.100 0.000 1.026 269 R CA -0.693 55.237 56.100 -0.282 0.000 1.002 269 R CB 1.553 31.517 30.300 -0.560 0.000 1.174 269 R HN 0.381 nan 8.270 nan 0.000 0.488 270 V N 0.785 120.674 119.914 -0.042 0.000 5.048 270 V HA 0.134 4.252 4.120 -0.003 0.000 0.133 270 V C 0.069 176.174 176.094 0.019 0.000 1.124 270 V CA 1.153 63.451 62.300 -0.003 0.000 1.228 270 V CB 0.589 32.419 31.823 0.012 0.000 1.711 270 V HN 0.899 nan 8.190 nan 0.000 0.586 271 D N 0.321 120.757 120.400 0.060 0.000 2.379 271 D HA 0.011 4.649 4.640 -0.003 0.000 0.218 271 D C 1.803 178.141 176.300 0.064 0.000 1.006 271 D CA 0.660 54.702 54.000 0.071 0.000 0.893 271 D CB -0.313 40.557 40.800 0.117 0.000 1.019 271 D HN 0.643 nan 8.370 nan 0.000 0.503 272 E N 1.682 121.934 120.200 0.086 0.000 2.253 272 E HA -0.235 4.113 4.350 -0.003 0.000 0.202 272 E C 0.450 177.082 176.600 0.053 0.000 1.014 272 E CA 0.926 57.382 56.400 0.092 0.000 0.823 272 E CB -0.176 29.602 29.700 0.130 0.000 0.736 272 E HN 0.389 nan 8.360 nan 0.000 0.478 273 I N 1.439 122.007 120.570 -0.003 0.000 2.411 273 I HA 0.327 4.496 4.170 -0.003 0.000 0.284 273 I C 0.029 176.146 176.117 -0.000 0.000 1.012 273 I CA -0.827 60.461 61.300 -0.019 0.000 1.119 273 I CB 1.662 39.568 38.000 -0.156 0.000 1.261 273 I HN 0.036 nan 8.210 nan 0.000 0.448 274 A N 4.161 127.003 122.820 0.036 0.000 2.483 274 A HA 0.115 4.433 4.320 -0.003 0.000 0.238 274 A C 1.370 178.996 177.584 0.070 0.000 1.070 274 A CA 0.157 52.222 52.037 0.047 0.000 0.770 274 A CB 0.169 19.197 19.000 0.047 0.000 1.008 274 A HN 0.793 nan 8.150 nan 0.000 0.497 275 T N 0.680 115.278 114.554 0.074 0.000 2.918 275 T HA -0.163 4.185 4.350 -0.003 0.000 0.271 275 T C 1.385 176.148 174.700 0.106 0.000 1.104 275 T CA 1.992 64.152 62.100 0.100 0.000 1.114 275 T CB -0.415 68.500 68.868 0.079 0.000 0.855 275 T HN 0.900 nan 8.240 nan 0.000 0.518 276 D N 0.533 120.985 120.400 0.088 0.000 2.317 276 D HA -0.026 4.612 4.640 -0.003 0.000 0.211 276 D C 1.821 178.186 176.300 0.107 0.000 0.966 276 D CA 0.389 54.440 54.000 0.084 0.000 0.876 276 D CB -0.587 40.250 40.800 0.062 0.000 0.927 276 D HN 0.326 nan 8.370 nan 0.000 0.519 277 V N 1.087 121.080 119.914 0.131 0.000 2.809 277 V HA -0.162 3.956 4.120 -0.003 0.000 0.256 277 V C 1.593 177.804 176.094 0.194 0.000 1.080 277 V CA 1.621 64.022 62.300 0.167 0.000 1.102 277 V CB -0.505 31.429 31.823 0.185 0.000 0.705 277 V HN 0.033 nan 8.190 nan 0.000 0.475 278 D N 1.308 121.827 120.400 0.198 0.000 2.084 278 D HA -0.141 4.498 4.640 -0.003 0.000 0.196 278 D C 1.996 178.368 176.300 0.120 0.000 0.985 278 D CA 1.253 55.368 54.000 0.191 0.000 0.826 278 D CB -0.293 40.648 40.800 0.236 0.000 0.978 278 D HN 0.545 nan 8.370 nan 0.000 0.456 279 K N 1.094 121.557 120.400 0.105 0.000 2.522 279 K HA 0.047 4.365 4.320 -0.003 0.000 0.194 279 K C 0.450 177.099 176.600 0.081 0.000 1.026 279 K CA 0.107 56.441 56.287 0.078 0.000 1.119 279 K CB -0.422 32.116 32.500 0.064 0.000 0.856 279 K HN 0.141 nan 8.250 nan 0.000 0.513 280 T N -0.736 113.882 114.554 0.106 0.000 2.899 280 T HA 0.193 4.542 4.350 -0.003 0.000 0.284 280 T C -1.372 173.394 174.700 0.110 0.000 1.004 280 T CA -1.746 60.429 62.100 0.125 0.000 1.043 280 T CB 1.392 70.377 68.868 0.196 0.000 1.013 280 T HN -0.079 nan 8.240 nan 0.000 0.518 281 P HA 0.017 nan 4.420 nan 0.000 0.242 281 P C 0.559 177.864 177.300 0.008 0.000 1.197 281 P CA 0.761 63.879 63.100 0.029 0.000 0.765 281 P CB -0.095 31.574 31.700 -0.052 0.000 0.936 282 H N 0.378 119.521 119.070 0.122 0.000 2.512 282 H HA 0.276 4.830 4.556 -0.003 0.000 0.279 282 H C 1.081 176.517 175.328 0.180 0.000 0.999 282 H CA 0.300 56.418 56.048 0.117 0.000 1.283 282 H CB -0.231 29.581 29.762 0.084 0.000 1.421 282 H HN 0.119 nan 8.280 nan 0.000 0.554 283 A N 0.411 123.362 122.820 0.218 0.000 2.522 283 A HA -0.060 4.258 4.320 -0.003 0.000 0.256 283 A C 0.152 177.655 177.584 -0.136 0.000 1.086 283 A CA 0.146 52.153 52.037 -0.050 0.000 0.763 283 A CB -0.247 18.653 19.000 -0.167 0.000 1.024 283 A HN 0.755 nan 8.150 nan 0.000 0.502 284 W N 3.354 124.338 121.300 -0.526 0.000 1.780 284 W HA 0.052 4.711 4.660 -0.002 0.000 0.256 284 W C 0.373 176.729 176.519 -0.272 0.000 0.844 284 W CA 0.095 57.250 57.345 -0.316 0.000 1.227 284 W CB 0.196 29.600 29.460 -0.093 0.000 1.006 284 W HN 1.079 nan 8.180 nan 0.000 0.493 285 Y N -1.498 118.747 120.300 -0.092 0.000 2.224 285 Y HA -0.149 4.399 4.550 -0.003 0.000 0.289 285 Y C 1.860 177.612 175.900 -0.246 0.000 1.146 285 Y CA 1.224 59.216 58.100 -0.180 0.000 1.182 285 Y CB -1.671 36.618 38.460 -0.286 0.000 0.983 285 Y HN -0.263 nan 8.280 nan 0.000 0.524 286 F N 0.741 120.637 119.950 -0.091 0.000 2.234 286 F HA -0.110 4.416 4.527 -0.003 0.000 0.299 286 F C 2.271 177.975 175.800 -0.160 0.000 1.087 286 F CA 0.788 58.740 58.000 -0.080 0.000 1.340 286 F CB -1.006 37.926 39.000 -0.113 0.000 1.031 286 F HN 0.076 nan 8.300 nan 0.000 0.500 287 Q N 0.135 119.803 119.800 -0.221 0.000 2.020 287 Q HA -0.233 4.106 4.340 -0.003 0.000 0.202 287 Q C 2.352 178.357 176.000 0.008 0.000 0.982 287 Q CA 1.893 57.531 55.803 -0.275 0.000 0.838 287 Q CB -0.606 27.582 28.738 -0.918 0.000 0.899 287 Q HN 0.485 nan 8.270 nan 0.000 0.423 288 Q N 0.008 119.855 119.800 0.078 0.000 2.045 288 Q HA -0.280 4.058 4.340 -0.003 0.000 0.206 288 Q C 1.981 178.077 176.000 0.160 0.000 0.991 288 Q CA 1.818 57.744 55.803 0.205 0.000 0.851 288 Q CB -0.328 28.547 28.738 0.228 0.000 0.911 288 Q HN 0.406 nan 8.270 nan 0.000 0.418 289 A N 0.660 123.559 122.820 0.131 0.000 1.903 289 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 289 A C 2.327 179.953 177.584 0.071 0.000 1.191 289 A CA 2.195 54.302 52.037 0.117 0.000 0.638 289 A CB -1.702 17.399 19.000 0.168 0.000 0.823 289 A HN 0.673 nan 8.150 nan 0.000 0.451 290 G N -0.733 108.110 108.800 0.072 0.000 2.440 290 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 290 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 290 G C 1.427 176.360 174.900 0.056 0.000 1.154 290 G CA 1.106 46.230 45.100 0.041 0.000 0.767 290 G HN 0.721 nan 8.290 nan 0.000 0.552 291 N N 0.499 119.321 118.700 0.203 0.000 2.443 291 N HA -0.065 4.673 4.740 -0.003 0.000 0.184 291 N C 2.332 177.897 175.510 0.091 0.000 1.037 291 N CA 0.385 53.627 53.050 0.319 0.000 0.896 291 N CB -0.137 38.620 38.487 0.451 0.000 0.959 291 N HN 0.347 nan 8.380 nan 0.000 0.442 292 G N 1.217 110.022 108.800 0.008 0.000 2.469 292 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.220 292 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.220 292 G C 1.421 176.190 174.900 -0.218 0.000 1.136 292 G CA 0.576 45.622 45.100 -0.090 0.000 0.759 292 G HN 0.186 nan 8.290 nan 0.000 0.562 293 I N 0.038 120.415 120.570 -0.321 0.000 2.202 293 I HA -0.006 4.163 4.170 -0.003 0.000 0.242 293 I C 2.290 178.144 176.117 -0.440 0.000 1.091 293 I CA 0.941 61.958 61.300 -0.472 0.000 1.368 293 I CB -0.270 37.315 38.000 -0.692 0.000 1.058 293 I HN 0.190 nan 8.210 nan 0.000 0.410 294 F N -0.207 119.647 119.950 -0.160 0.000 2.335 294 F HA 0.091 4.617 4.527 -0.003 0.000 0.296 294 F C 2.390 178.006 175.800 -0.306 0.000 1.091 294 F CA 0.772 58.647 58.000 -0.209 0.000 1.399 294 F CB -1.296 37.570 39.000 -0.222 0.000 1.067 294 F HN -0.014 nan 8.300 nan 0.000 0.520 295 A N 0.329 123.026 122.820 -0.206 0.000 1.873 295 A HA -0.156 4.163 4.320 -0.003 0.000 0.215 295 A C 2.225 179.695 177.584 -0.190 0.000 1.186 295 A CA 1.435 53.319 52.037 -0.254 0.000 0.616 295 A CB -0.560 18.306 19.000 -0.224 0.000 0.823 295 A HN 0.155 nan 8.150 nan 0.000 0.442 296 R N -0.212 120.129 120.500 -0.265 0.000 2.096 296 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 296 R C 2.386 178.580 176.300 -0.177 0.000 1.127 296 R CA 1.835 57.702 56.100 -0.388 0.000 0.968 296 R CB -0.579 29.350 30.300 -0.619 0.000 0.861 296 R HN 0.742 nan 8.270 nan 0.000 0.440 297 Q N -0.941 118.790 119.800 -0.114 0.000 2.020 297 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 297 Q C 2.087 178.091 176.000 0.006 0.000 0.982 297 Q CA 1.707 57.495 55.803 -0.026 0.000 0.838 297 Q CB -0.250 28.492 28.738 0.006 0.000 0.899 297 Q HN 0.413 nan 8.270 nan 0.000 0.423 298 A N 0.878 123.690 122.820 -0.013 0.000 1.903 298 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 298 A C 1.992 179.592 177.584 0.026 0.000 1.191 298 A CA 1.608 53.644 52.037 -0.000 0.000 0.638 298 A CB -0.813 18.164 19.000 -0.038 0.000 0.823 298 A HN 0.370 nan 8.150 nan 0.000 0.451 299 L N -0.682 120.556 121.223 0.024 0.000 2.093 299 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 299 L C 2.270 179.199 176.870 0.099 0.000 1.085 299 L CA 1.495 56.376 54.840 0.068 0.000 0.755 299 L CB -0.584 41.521 42.059 0.076 0.000 0.904 299 L HN 0.426 nan 8.230 nan 0.000 0.435 300 L N -1.462 119.826 121.223 0.108 0.000 2.179 300 L HA -0.041 4.298 4.340 -0.003 0.000 0.208 300 L C 2.540 179.464 176.870 0.090 0.000 1.096 300 L CA 0.757 55.666 54.840 0.115 0.000 0.779 300 L CB -0.690 41.447 42.059 0.130 0.000 0.922 300 L HN 0.269 nan 8.230 nan 0.000 0.443 301 A N 0.580 123.445 122.820 0.075 0.000 1.858 301 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 301 A C 2.209 179.847 177.584 0.090 0.000 1.190 301 A CA 1.453 53.532 52.037 0.071 0.000 0.617 301 A CB -0.732 18.300 19.000 0.054 0.000 0.827 301 A HN 0.314 nan 8.150 nan 0.000 0.443 302 L N -0.671 120.606 121.223 0.090 0.000 2.017 302 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 302 L C 2.499 179.468 176.870 0.164 0.000 1.073 302 L CA 1.023 55.930 54.840 0.112 0.000 0.745 302 L CB -0.618 41.495 42.059 0.089 0.000 0.894 302 L HN 0.230 nan 8.230 nan 0.000 0.432 303 V N -0.052 119.934 119.914 0.121 0.000 2.427 303 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 303 V C 1.989 178.139 176.094 0.092 0.000 1.051 303 V CA 1.472 63.818 62.300 0.075 0.000 1.048 303 V CB -0.165 31.680 31.823 0.037 0.000 0.666 303 V HN 0.368 nan 8.190 nan 0.000 0.456 304 L N -0.482 120.826 121.223 0.142 0.000 2.640 304 L HA 0.265 4.604 4.340 -0.003 0.000 0.230 304 L C 0.216 177.256 176.870 0.283 0.000 1.123 304 L CA 0.174 55.116 54.840 0.169 0.000 0.900 304 L CB -0.057 42.062 42.059 0.101 0.000 1.146 304 L HN 0.342 nan 8.230 nan 0.000 0.484 305 N N 0.050 118.921 118.700 0.285 0.000 2.346 305 N HA 0.181 4.919 4.740 -0.003 0.000 0.289 305 N C 0.453 175.887 175.510 -0.126 0.000 1.027 305 N CA -0.362 52.756 53.050 0.113 0.000 0.864 305 N CB 2.508 41.023 38.487 0.046 0.000 1.370 305 N HN -0.089 nan 8.380 nan 0.000 0.481 306 R N 1.239 121.398 120.500 -0.567 0.000 2.115 306 R HA -0.102 4.236 4.340 -0.003 0.000 0.239 306 R C -0.337 175.687 176.300 -0.460 0.000 1.133 306 R CA 1.894 57.374 56.100 -1.033 0.000 0.935 306 R CB 0.130 30.066 30.300 -0.607 0.000 0.853 306 R HN 0.631 nan 8.270 nan 0.000 0.433 307 D N -1.036 119.230 120.400 -0.222 0.000 2.859 307 D HA 0.201 4.839 4.640 -0.003 0.000 0.223 307 D C -1.193 175.069 176.300 -0.062 0.000 1.218 307 D CA -0.582 53.350 54.000 -0.113 0.000 0.850 307 D CB 1.769 42.518 40.800 -0.085 0.000 1.656 307 D HN -0.059 nan 8.370 nan 0.000 0.484 308 L N 1.935 123.143 121.223 -0.026 0.000 2.265 308 L HA 0.334 4.672 4.340 -0.003 0.000 0.289 308 L C 0.098 176.965 176.870 -0.005 0.000 1.033 308 L CA -0.616 54.221 54.840 -0.005 0.000 0.814 308 L CB 1.315 43.382 42.059 0.014 0.000 1.203 308 L HN 0.218 nan 8.230 nan 0.000 0.423 309 V N 5.794 125.705 119.914 -0.005 0.000 2.233 309 V HA 0.290 4.408 4.120 -0.003 0.000 0.261 309 V C 0.093 176.189 176.094 0.004 0.000 1.076 309 V CA -0.449 61.850 62.300 -0.002 0.000 1.001 309 V CB 0.625 32.443 31.823 -0.007 0.000 1.206 309 V HN 0.602 nan 8.190 nan 0.000 0.468 310 L N 0.000 121.228 121.223 0.009 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.848 54.840 0.013 0.000 0.813 310 L CB 0.000 42.070 42.059 0.018 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502